REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ntd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKILIIGGV AGGASAAARA RRLSETAEII MFERGEYVSF ANCGLPYHIS DATA SEQUENCE GEIAQRSALV LQTPESFKAR FNVEVRVKHE VVAIDRAAKL VTVRRLLDGS DATA SEQUENCE EYQESYDTLL LSPGAAPIVP PIPGVDNPLT HSLRNIPDMD RILQTIQMNN DATA SEQUENCE VEHATVVGGG FIGLEMMESL HHLGIKTTLL ELADQVMTPV DREMAGFAHQ DATA SEQUENCE AIRDQGVDLR LGTALSEVSY QVQTHVASDA AGEDTAHQHI KGHLSLTLSN DATA SEQUENCE GELLETDLLI MAIGVRPETQ LARDAGLAIG ELGGIKVNAM MQTSDPAIYA DATA SEQUENCE VGDAVEEQDF VTGQACLVPL AGPANRQGRM AADNMFGREE RYQGTQGTAI DATA SEQUENCE CKVFDLAVGA TGKNEKQLKQ AGIAFEKVYV HTASHASYYP GAEVVSFKLL DATA SEQUENCE FDPVKGTIFG AQAVGKDGID KRIDVMAVAQ RAGMTVEQLQ HLELSYAPPY DATA SEQUENCE GSAKDVINQA AFVASNIIKG DATPIHFDQI DNLSEDQLLL DVRNPGELQN DATA SEQUENCE GGLEGAVNIP VDELRDRMHE LPKDKEIIIF SQVGLRGNVA YRQLVNNGYR DATA SEQUENCE ARNLIGGYRT YKFAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 K N 1.956 122.394 120.400 0.063 0.000 2.276 2 K HA 0.557 4.878 4.320 0.002 0.000 0.283 2 K C -0.275 176.344 176.600 0.031 0.000 1.044 2 K CA -0.382 55.916 56.287 0.018 0.000 0.944 2 K CB 0.799 33.265 32.500 -0.058 0.000 1.012 2 K HN 0.814 nan 8.250 nan 0.000 0.472 3 K N 5.656 126.076 120.400 0.032 0.000 2.263 3 K HA 0.278 4.600 4.320 0.002 0.000 0.272 3 K C -0.958 175.680 176.600 0.062 0.000 1.033 3 K CA -0.467 55.852 56.287 0.054 0.000 0.884 3 K CB 0.598 33.138 32.500 0.068 0.000 1.107 3 K HN 0.517 nan 8.250 nan 0.000 0.460 4 I N 6.062 126.657 120.570 0.042 0.000 2.378 4 I HA 0.302 4.473 4.170 0.002 0.000 0.291 4 I C -0.574 175.560 176.117 0.028 0.000 0.992 4 I CA -0.780 60.533 61.300 0.021 0.000 1.154 4 I CB 1.358 39.348 38.000 -0.016 0.000 1.315 4 I HN 0.407 nan 8.210 nan 0.000 0.448 5 L N 7.242 128.494 121.223 0.048 0.000 2.346 5 L HA 0.635 4.976 4.340 0.002 0.000 0.276 5 L C -0.714 176.179 176.870 0.038 0.000 1.006 5 L CA -0.717 54.163 54.840 0.067 0.000 0.817 5 L CB 2.222 44.402 42.059 0.202 0.000 1.272 5 L HN 0.483 nan 8.230 nan 0.000 0.421 6 I N 3.924 124.520 120.570 0.043 0.000 2.447 6 I HA 0.391 4.562 4.170 0.002 0.000 0.287 6 I C -0.480 175.716 176.117 0.131 0.000 1.023 6 I CA -0.356 60.960 61.300 0.028 0.000 1.083 6 I CB 2.498 40.469 38.000 -0.048 0.000 1.245 6 I HN 0.425 nan 8.210 nan 0.000 0.434 7 I N 5.793 126.420 120.570 0.095 0.000 2.306 7 I HA 0.570 4.742 4.170 0.002 0.000 0.288 7 I C 0.424 176.579 176.117 0.063 0.000 1.036 7 I CA -0.112 61.257 61.300 0.114 0.000 1.221 7 I CB 1.075 39.093 38.000 0.030 0.000 1.385 7 I HN 0.851 nan 8.210 nan 0.000 0.472 8 G N 3.681 112.529 108.800 0.081 0.000 3.363 8 G HA2 0.008 3.969 3.960 0.002 0.000 0.685 8 G HA3 0.008 3.969 3.960 0.002 0.000 0.685 8 G C -0.051 174.859 174.900 0.017 0.000 1.199 8 G CA -0.465 44.666 45.100 0.050 0.000 0.946 8 G HN 0.910 nan 8.290 nan 0.000 0.558 9 G N 0.409 109.226 108.800 0.027 0.000 4.044 9 G HA2 0.623 4.585 3.960 0.002 0.000 0.297 9 G HA3 0.623 4.585 3.960 0.002 0.000 0.297 9 G C 0.749 175.652 174.900 0.005 0.000 1.101 9 G CA 0.794 45.878 45.100 -0.026 0.000 0.884 9 G HN 1.178 nan 8.290 nan 0.000 0.538 10 V N 0.266 120.169 119.914 -0.019 0.000 6.957 10 V HA 0.576 4.697 4.120 0.002 0.000 0.264 10 V C 2.416 178.461 176.094 -0.081 0.000 1.687 10 V CA 0.509 62.751 62.300 -0.096 0.000 0.585 10 V CB -0.295 31.359 31.823 -0.281 0.000 1.615 10 V HN 0.127 nan 8.190 nan 0.000 0.353 11 A N 0.321 123.070 122.820 -0.118 0.000 1.902 11 A HA -0.006 4.315 4.320 0.002 0.000 0.217 11 A C 2.087 179.641 177.584 -0.050 0.000 1.181 11 A CA 2.286 54.273 52.037 -0.083 0.000 0.623 11 A CB -1.327 17.618 19.000 -0.091 0.000 0.818 11 A HN 0.894 nan 8.150 nan 0.000 0.443 12 G N -1.081 107.690 108.800 -0.048 0.000 2.417 12 G HA2 0.191 4.152 3.960 0.002 0.000 0.212 12 G HA3 0.191 4.152 3.960 0.002 0.000 0.212 12 G C 1.501 176.379 174.900 -0.037 0.000 1.187 12 G CA 1.075 46.151 45.100 -0.041 0.000 0.804 12 G HN 0.658 nan 8.290 nan 0.000 0.534 13 G N 0.916 109.694 108.800 -0.036 0.000 2.396 13 G HA2 0.160 4.121 3.960 0.002 0.000 0.214 13 G HA3 0.160 4.121 3.960 0.002 0.000 0.214 13 G C 2.022 176.887 174.900 -0.058 0.000 1.166 13 G CA 1.391 46.465 45.100 -0.044 0.000 0.793 13 G HN 0.604 nan 8.290 nan 0.000 0.533 14 A N 0.670 123.469 122.820 -0.035 0.000 1.972 14 A HA 0.071 4.392 4.320 0.002 0.000 0.219 14 A C 2.629 180.263 177.584 0.082 0.000 1.169 14 A CA 2.159 54.219 52.037 0.037 0.000 0.635 14 A CB -0.391 18.703 19.000 0.155 0.000 0.810 14 A HN 0.293 nan 8.150 nan 0.000 0.446 15 S N -0.508 115.200 115.700 0.015 0.000 2.395 15 S HA 0.113 4.584 4.470 0.002 0.000 0.225 15 S C 2.283 176.859 174.600 -0.039 0.000 1.027 15 S CA 0.854 59.047 58.200 -0.012 0.000 0.965 15 S CB -0.276 62.911 63.200 -0.021 0.000 0.812 15 S HN 0.762 nan 8.310 nan 0.000 0.482 16 A N 1.751 124.547 122.820 -0.040 0.000 1.898 16 A HA 0.150 4.471 4.320 0.002 0.000 0.216 16 A C 2.348 179.902 177.584 -0.050 0.000 1.181 16 A CA 1.601 53.608 52.037 -0.049 0.000 0.620 16 A CB -1.106 17.861 19.000 -0.055 0.000 0.819 16 A HN 0.491 nan 8.150 nan 0.000 0.442 17 A N -0.107 122.681 122.820 -0.054 0.000 1.908 17 A HA 0.081 4.402 4.320 0.002 0.000 0.218 17 A C 2.476 180.010 177.584 -0.083 0.000 1.181 17 A CA 2.355 54.362 52.037 -0.051 0.000 0.627 17 A CB -0.935 17.990 19.000 -0.124 0.000 0.818 17 A HN 1.039 nan 8.150 nan 0.000 0.445 18 A N -0.699 122.013 122.820 -0.179 0.000 1.874 18 A HA -0.019 4.302 4.320 0.002 0.000 0.214 18 A C 2.167 179.443 177.584 -0.514 0.000 1.189 18 A CA 1.822 53.446 52.037 -0.689 0.000 0.615 18 A CB -0.401 18.082 19.000 -0.861 0.000 0.830 18 A HN 0.422 nan 8.150 nan 0.000 0.443 19 R N 0.454 120.808 120.500 -0.243 0.000 2.081 19 R HA -0.032 4.309 4.340 0.002 0.000 0.235 19 R C 2.107 178.340 176.300 -0.111 0.000 1.131 19 R CA 1.932 57.945 56.100 -0.145 0.000 0.960 19 R CB -0.950 29.303 30.300 -0.077 0.000 0.856 19 R HN 0.396 nan 8.270 nan 0.000 0.436 20 A N 0.369 123.158 122.820 -0.053 0.000 1.877 20 A HA -0.180 4.141 4.320 0.002 0.000 0.216 20 A C 2.208 179.775 177.584 -0.029 0.000 1.186 20 A CA 1.842 53.917 52.037 0.064 0.000 0.620 20 A CB -0.581 18.518 19.000 0.166 0.000 0.822 20 A HN 0.336 nan 8.150 nan 0.000 0.443 21 R N -0.020 120.461 120.500 -0.031 0.000 2.115 21 R HA -0.010 4.331 4.340 0.002 0.000 0.230 21 R C 2.111 178.406 176.300 -0.008 0.000 1.111 21 R CA 1.624 57.739 56.100 0.025 0.000 0.976 21 R CB -0.479 29.909 30.300 0.147 0.000 0.870 21 R HN 0.537 nan 8.270 nan 0.000 0.445 22 R N -0.297 120.172 120.500 -0.051 0.000 2.148 22 R HA 0.022 4.364 4.340 0.002 0.000 0.223 22 R C 1.963 178.188 176.300 -0.125 0.000 1.088 22 R CA 1.225 57.306 56.100 -0.032 0.000 0.985 22 R CB -0.164 30.119 30.300 -0.028 0.000 0.880 22 R HN 0.268 nan 8.270 nan 0.000 0.451 23 L N -0.720 120.356 121.223 -0.244 0.000 2.240 23 L HA 0.036 4.377 4.340 0.002 0.000 0.211 23 L C 0.873 177.440 176.870 -0.505 0.000 1.106 23 L CA 0.417 54.999 54.840 -0.431 0.000 0.793 23 L CB 0.163 41.788 42.059 -0.723 0.000 0.927 23 L HN -0.044 nan 8.230 nan 0.000 0.446 24 S N -1.199 114.263 115.700 -0.396 0.000 2.603 24 S HA 0.227 4.698 4.470 0.002 0.000 0.274 24 S C 0.231 174.793 174.600 -0.063 0.000 1.168 24 S CA -0.632 57.419 58.200 -0.248 0.000 0.963 24 S CB 1.390 64.417 63.200 -0.289 0.000 1.078 24 S HN 0.008 nan 8.310 nan 0.000 0.477 25 E N 2.205 122.392 120.200 -0.021 0.000 2.385 25 E HA 0.013 4.364 4.350 0.002 0.000 0.194 25 E C 1.774 178.399 176.600 0.041 0.000 1.013 25 E CA 1.276 57.687 56.400 0.019 0.000 0.866 25 E CB 0.170 29.877 29.700 0.012 0.000 0.832 25 E HN 0.870 nan 8.360 nan 0.000 0.500 26 T N -1.755 112.830 114.554 0.051 0.000 3.067 26 T HA 0.254 4.606 4.350 0.002 0.000 0.261 26 T C 1.061 175.817 174.700 0.093 0.000 1.110 26 T CA 0.317 62.456 62.100 0.066 0.000 1.113 26 T CB 0.101 69.008 68.868 0.065 0.000 0.917 26 T HN 0.045 nan 8.240 nan 0.000 0.499 27 A N 1.496 124.398 122.820 0.136 0.000 2.440 27 A HA 0.380 4.702 4.320 0.002 0.000 0.251 27 A C 0.205 177.855 177.584 0.110 0.000 1.089 27 A CA -0.500 51.639 52.037 0.170 0.000 0.779 27 A CB -0.020 19.184 19.000 0.340 0.000 1.022 27 A HN 0.576 nan 8.150 nan 0.000 0.492 28 E N 1.747 121.994 120.200 0.080 0.000 2.259 28 E HA 0.451 4.802 4.350 0.002 0.000 0.281 28 E C -1.124 175.501 176.600 0.042 0.000 1.037 28 E CA -0.118 56.314 56.400 0.053 0.000 0.854 28 E CB 0.376 30.101 29.700 0.042 0.000 1.051 28 E HN 0.551 nan 8.360 nan 0.000 0.409 29 I N 6.588 127.171 120.570 0.021 0.000 2.439 29 I HA 0.336 4.507 4.170 0.002 0.000 0.283 29 I C -0.645 175.420 176.117 -0.087 0.000 1.023 29 I CA -0.496 60.797 61.300 -0.011 0.000 1.100 29 I CB 1.263 39.276 38.000 0.020 0.000 1.238 29 I HN 0.445 nan 8.210 nan 0.000 0.445 30 I N 6.757 127.234 120.570 -0.154 0.000 2.418 30 I HA 0.445 4.616 4.170 0.002 0.000 0.287 30 I C -0.519 175.326 176.117 -0.453 0.000 1.008 30 I CA -0.430 60.675 61.300 -0.325 0.000 1.104 30 I CB 1.992 39.778 38.000 -0.358 0.000 1.264 30 I HN 0.551 nan 8.210 nan 0.000 0.438 31 M N 7.183 126.495 119.600 -0.480 0.000 2.125 31 M HA 0.529 5.010 4.480 0.002 0.000 0.321 31 M C -1.750 174.320 176.300 -0.384 0.000 0.983 31 M CA -0.372 54.703 55.300 -0.374 0.000 0.934 31 M CB 1.089 33.497 32.600 -0.321 0.000 1.542 31 M HN 0.305 nan 8.290 nan 0.000 0.424 32 F N 2.774 122.690 119.950 -0.056 0.000 2.399 32 F HA 0.549 5.077 4.527 0.002 0.000 0.334 32 F C 0.104 175.897 175.800 -0.011 0.000 1.097 32 F CA -0.369 57.620 58.000 -0.018 0.000 1.076 32 F CB 1.231 40.242 39.000 0.018 0.000 1.162 32 F HN 0.483 nan 8.300 nan 0.000 0.495 33 E N 2.411 122.728 120.200 0.195 0.000 2.260 33 E HA 0.249 4.600 4.350 0.002 0.000 0.266 33 E C 0.443 177.129 176.600 0.142 0.000 0.887 33 E CA -0.765 55.716 56.400 0.135 0.000 0.777 33 E CB 1.058 30.814 29.700 0.093 0.000 1.205 33 E HN 0.572 nan 8.360 nan 0.000 0.414 34 R N 2.875 123.445 120.500 0.117 0.000 2.148 34 R HA 0.121 4.463 4.340 0.002 0.000 0.223 34 R C 0.744 177.080 176.300 0.061 0.000 1.088 34 R CA 0.943 57.096 56.100 0.089 0.000 0.985 34 R CB -0.218 30.114 30.300 0.054 0.000 0.880 34 R HN 0.378 nan 8.270 nan 0.000 0.451 35 G N 0.654 109.491 108.800 0.060 0.000 2.535 35 G HA2 -0.043 3.918 3.960 0.002 0.000 0.282 35 G HA3 -0.043 3.918 3.960 0.002 0.000 0.282 35 G C 0.120 174.990 174.900 -0.050 0.000 1.350 35 G CA -0.208 44.900 45.100 0.014 0.000 1.039 35 G HN 0.324 nan 8.290 nan 0.000 0.509 36 E N -1.751 118.330 120.200 -0.198 0.000 2.385 36 E HA 0.054 4.405 4.350 0.002 0.000 0.194 36 E C -0.588 175.707 176.600 -0.508 0.000 1.013 36 E CA 0.159 56.302 56.400 -0.428 0.000 0.866 36 E CB 0.126 29.433 29.700 -0.655 0.000 0.832 36 E HN 0.389 nan 8.360 nan 0.000 0.500 37 Y N 0.335 120.660 120.300 0.041 0.000 2.393 37 Y HA 0.316 4.867 4.550 0.002 0.000 0.341 37 Y C 0.026 176.062 175.900 0.226 0.000 0.988 37 Y CA -1.264 56.900 58.100 0.106 0.000 1.078 37 Y CB 1.804 40.289 38.460 0.041 0.000 1.203 37 Y HN -0.170 nan 8.280 nan 0.000 0.453 38 V N -0.935 119.195 119.914 0.361 0.000 2.834 38 V HA 0.636 4.758 4.120 0.002 0.000 0.313 38 V C 0.388 176.692 176.094 0.348 0.000 1.060 38 V CA -1.229 61.258 62.300 0.311 0.000 0.989 38 V CB 1.428 33.346 31.823 0.158 0.000 1.041 38 V HN 0.881 nan 8.190 nan 0.000 0.459 39 S N 1.472 117.310 115.700 0.230 0.000 3.682 39 S HA -0.173 4.298 4.470 0.002 0.000 0.354 39 S C -0.234 174.447 174.600 0.135 0.000 1.034 39 S CA 1.214 59.502 58.200 0.148 0.000 1.084 39 S CB -2.124 61.228 63.200 0.254 0.000 0.903 39 S HN 1.575 nan 8.310 nan 0.000 0.470 40 F N -0.721 119.281 119.950 0.086 0.000 2.371 40 F HA 0.766 5.294 4.527 0.002 0.000 0.329 40 F C 0.410 176.225 175.800 0.025 0.000 1.107 40 F CA -0.946 57.072 58.000 0.031 0.000 1.137 40 F CB 0.726 39.722 39.000 -0.007 0.000 1.214 40 F HN 0.120 nan 8.300 nan 0.000 0.536 41 A N 3.213 126.117 122.820 0.140 0.000 2.797 41 A HA 0.209 4.531 4.320 0.002 0.000 0.296 41 A C 0.607 178.292 177.584 0.168 0.000 1.580 41 A CA -0.582 51.498 52.037 0.071 0.000 1.277 41 A CB -1.416 17.629 19.000 0.074 0.000 1.101 41 A HN 0.884 nan 8.150 nan 0.000 0.562 42 N N 1.244 119.975 118.700 0.052 0.000 2.104 42 N HA -0.183 4.558 4.740 0.002 0.000 0.190 42 N C 1.298 176.918 175.510 0.182 0.000 1.024 42 N CA 2.061 55.238 53.050 0.212 0.000 0.853 42 N CB -0.638 37.896 38.487 0.079 0.000 1.008 42 N HN 0.689 nan 8.380 nan 0.000 0.424 43 C N -0.048 119.329 119.300 0.129 0.000 2.435 43 C HA 0.089 4.550 4.460 0.002 0.000 0.279 43 C C 2.700 177.817 174.990 0.212 0.000 1.321 43 C CA 0.429 59.542 59.018 0.159 0.000 1.752 43 C CB -1.545 26.259 27.740 0.108 0.000 1.959 43 C HN 0.589 nan 8.230 nan 0.000 0.500 44 G N 0.702 109.617 108.800 0.191 0.000 2.471 44 G HA2 -0.100 3.861 3.960 0.002 0.000 0.219 44 G HA3 -0.100 3.861 3.960 0.002 0.000 0.219 44 G C 1.528 176.554 174.900 0.210 0.000 1.125 44 G CA 0.369 45.608 45.100 0.232 0.000 0.775 44 G HN 0.553 nan 8.290 nan 0.000 0.548 45 L N 0.603 121.915 121.223 0.148 0.000 2.042 45 L HA -0.068 4.274 4.340 0.002 0.000 0.210 45 L C 0.049 176.940 176.870 0.035 0.000 1.076 45 L CA 1.181 56.082 54.840 0.102 0.000 0.749 45 L CB -1.194 40.917 42.059 0.086 0.000 0.893 45 L HN 0.165 nan 8.230 nan 0.000 0.432 46 P HA -0.159 nan 4.420 nan 0.000 0.218 46 P C 1.073 178.210 177.300 -0.270 0.000 1.149 46 P CA 1.322 64.274 63.100 -0.245 0.000 0.817 46 P CB -0.038 31.383 31.700 -0.466 0.000 0.785 47 Y N -2.359 117.961 120.300 0.034 0.000 2.439 47 Y HA -0.123 4.429 4.550 0.002 0.000 0.292 47 Y C 2.609 178.533 175.900 0.041 0.000 1.130 47 Y CA 1.116 59.222 58.100 0.011 0.000 1.254 47 Y CB -1.166 37.298 38.460 0.006 0.000 1.000 47 Y HN 0.123 nan 8.280 nan 0.000 0.554 48 H N -0.151 118.972 119.070 0.089 0.000 2.403 48 H HA -0.050 4.507 4.556 0.002 0.000 0.298 48 H C 2.010 177.356 175.328 0.031 0.000 1.059 48 H CA 1.488 57.568 56.048 0.054 0.000 1.363 48 H CB -0.332 29.449 29.762 0.032 0.000 1.410 48 H HN 0.246 nan 8.280 nan 0.000 0.528 49 I N 0.181 120.703 120.570 -0.081 0.000 2.194 49 I HA -0.310 3.861 4.170 0.002 0.000 0.246 49 I C 2.369 178.436 176.117 -0.084 0.000 1.093 49 I CA 1.789 63.024 61.300 -0.107 0.000 1.355 49 I CB -0.329 37.639 38.000 -0.054 0.000 1.046 49 I HN 0.408 nan 8.210 nan 0.000 0.413 50 S N 0.093 115.774 115.700 -0.032 0.000 2.522 50 S HA 0.092 4.563 4.470 0.002 0.000 0.227 50 S C 1.777 176.435 174.600 0.097 0.000 0.986 50 S CA 0.503 58.748 58.200 0.075 0.000 0.929 50 S CB 0.072 63.283 63.200 0.019 0.000 0.769 50 S HN 0.655 nan 8.310 nan 0.000 0.529 51 G N 0.875 109.661 108.800 -0.023 0.000 2.179 51 G HA2 -0.334 3.628 3.960 0.002 0.000 0.260 51 G HA3 -0.334 3.628 3.960 0.002 0.000 0.260 51 G C 0.534 175.480 174.900 0.076 0.000 0.977 51 G CA 0.529 45.626 45.100 -0.004 0.000 0.641 51 G HN 0.540 nan 8.290 nan 0.000 0.533 52 E N -0.452 119.796 120.200 0.080 0.000 2.150 52 E HA 0.129 4.480 4.350 0.002 0.000 0.193 52 E C 1.186 177.842 176.600 0.094 0.000 0.985 52 E CA 0.670 57.114 56.400 0.073 0.000 0.814 52 E CB 0.009 29.746 29.700 0.062 0.000 0.752 52 E HN 0.649 nan 8.360 nan 0.000 0.466 53 I N 0.656 121.315 120.570 0.149 0.000 2.307 53 I HA 0.139 4.311 4.170 0.002 0.000 0.287 53 I C 0.939 177.204 176.117 0.246 0.000 1.054 53 I CA -0.518 60.884 61.300 0.170 0.000 1.218 53 I CB 1.520 39.642 38.000 0.203 0.000 1.398 53 I HN 0.081 nan 8.210 nan 0.000 0.475 54 A N 5.378 128.295 122.820 0.162 0.000 1.908 54 A HA -0.153 4.169 4.320 0.002 0.000 0.218 54 A C 1.061 178.793 177.584 0.247 0.000 1.181 54 A CA 1.420 53.554 52.037 0.161 0.000 0.627 54 A CB -0.187 18.871 19.000 0.097 0.000 0.818 54 A HN 0.661 nan 8.150 nan 0.000 0.445 55 Q N -1.501 118.400 119.800 0.168 0.000 2.325 55 Q HA 0.514 4.855 4.340 0.002 0.000 0.262 55 Q C 0.678 176.607 176.000 -0.119 0.000 0.968 55 Q CA -0.269 55.580 55.803 0.077 0.000 0.877 55 Q CB 1.462 30.215 28.738 0.026 0.000 1.253 55 Q HN 0.449 nan 8.270 nan 0.000 0.448 56 R N 1.075 121.408 120.500 -0.278 0.000 2.133 56 R HA -0.232 4.109 4.340 0.002 0.000 0.247 56 R C 1.726 177.858 176.300 -0.279 0.000 1.151 56 R CA 2.040 57.818 56.100 -0.537 0.000 0.971 56 R CB -0.017 30.103 30.300 -0.301 0.000 0.866 56 R HN 0.823 nan 8.270 nan 0.000 0.447 57 S N -0.292 115.325 115.700 -0.138 0.000 2.400 57 S HA -0.140 4.331 4.470 0.002 0.000 0.232 57 S C 2.007 176.562 174.600 -0.074 0.000 1.025 57 S CA 1.078 59.227 58.200 -0.084 0.000 0.993 57 S CB -0.236 62.945 63.200 -0.033 0.000 0.808 57 S HN 0.435 nan 8.310 nan 0.000 0.478 58 A N 1.124 123.900 122.820 -0.074 0.000 2.216 58 A HA 0.314 4.635 4.320 0.002 0.000 0.214 58 A C 2.019 179.580 177.584 -0.038 0.000 1.160 58 A CA 0.727 52.741 52.037 -0.039 0.000 0.725 58 A CB -0.677 18.314 19.000 -0.016 0.000 0.784 58 A HN 0.613 nan 8.150 nan 0.000 0.472 59 L N -0.591 120.583 121.223 -0.082 0.000 2.558 59 L HA 0.084 4.425 4.340 0.002 0.000 0.225 59 L C -0.291 176.581 176.870 0.003 0.000 1.128 59 L CA -0.017 54.797 54.840 -0.043 0.000 0.868 59 L CB 0.164 42.153 42.059 -0.116 0.000 1.006 59 L HN 0.084 nan 8.230 nan 0.000 0.454 60 V N 1.121 121.025 119.914 -0.017 0.000 2.334 60 V HA 0.181 4.302 4.120 0.002 0.000 0.281 60 V C 0.802 176.932 176.094 0.059 0.000 1.016 60 V CA -0.190 62.134 62.300 0.039 0.000 0.832 60 V CB 1.709 33.540 31.823 0.013 0.000 0.999 60 V HN 0.184 nan 8.190 nan 0.000 0.439 61 L N 2.489 123.763 121.223 0.085 0.000 2.513 61 L HA 0.330 4.671 4.340 0.002 0.000 0.222 61 L C 0.691 177.598 176.870 0.061 0.000 1.096 61 L CA 0.490 55.364 54.840 0.056 0.000 0.857 61 L CB 0.166 42.250 42.059 0.041 0.000 1.026 61 L HN 0.558 nan 8.230 nan 0.000 0.469 62 Q N -0.017 119.858 119.800 0.124 0.000 2.501 62 Q HA 0.530 4.871 4.340 0.002 0.000 0.288 62 Q C -0.609 175.526 176.000 0.225 0.000 1.051 62 Q CA -0.231 55.656 55.803 0.139 0.000 0.788 62 Q CB 2.770 31.614 28.738 0.177 0.000 1.469 62 Q HN 0.104 nan 8.270 nan 0.000 0.416 63 T N -3.650 111.041 114.554 0.228 0.000 2.838 63 T HA 0.508 4.859 4.350 0.002 0.000 0.292 63 T C -2.282 172.571 174.700 0.254 0.000 1.113 63 T CA -1.828 60.404 62.100 0.219 0.000 1.008 63 T CB 1.878 70.832 68.868 0.144 0.000 1.259 63 T HN 0.069 nan 8.240 nan 0.000 0.520 64 P HA -0.037 nan 4.420 nan 0.000 0.215 64 P C 1.118 178.501 177.300 0.138 0.000 1.153 64 P CA 1.219 64.398 63.100 0.131 0.000 0.853 64 P CB 0.074 31.805 31.700 0.052 0.000 0.788 65 E N -0.417 119.843 120.200 0.100 0.000 2.051 65 E HA -0.160 4.191 4.350 0.002 0.000 0.192 65 E C 2.204 178.847 176.600 0.071 0.000 0.991 65 E CA 1.839 58.281 56.400 0.070 0.000 0.799 65 E CB -0.901 28.826 29.700 0.046 0.000 0.748 65 E HN 0.273 nan 8.360 nan 0.000 0.449 66 S N 0.026 115.770 115.700 0.073 0.000 2.383 66 S HA -0.183 4.288 4.470 0.002 0.000 0.229 66 S C 1.901 176.510 174.600 0.016 0.000 1.030 66 S CA 0.846 59.053 58.200 0.012 0.000 1.002 66 S CB -0.471 62.715 63.200 -0.024 0.000 0.829 66 S HN 0.184 nan 8.310 nan 0.000 0.467 67 F N 2.245 122.233 119.950 0.063 0.000 2.325 67 F HA 0.247 4.775 4.527 0.002 0.000 0.299 67 F C 2.368 178.222 175.800 0.090 0.000 1.090 67 F CA 1.044 59.118 58.000 0.123 0.000 1.392 67 F CB -0.248 38.816 39.000 0.107 0.000 1.053 67 F HN 0.204 nan 8.300 nan 0.000 0.521 68 K N 0.715 121.256 120.400 0.234 0.000 2.044 68 K HA 0.020 4.341 4.320 0.002 0.000 0.204 68 K C 2.098 178.734 176.600 0.059 0.000 1.049 68 K CA 1.547 57.911 56.287 0.128 0.000 0.945 68 K CB -0.835 31.711 32.500 0.076 0.000 0.724 68 K HN 0.064 nan 8.250 nan 0.000 0.440 69 A N 0.950 123.778 122.820 0.013 0.000 1.865 69 A HA -0.166 4.156 4.320 0.002 0.000 0.217 69 A C 2.360 179.874 177.584 -0.117 0.000 1.191 69 A CA 2.006 54.016 52.037 -0.045 0.000 0.623 69 A CB -0.658 18.307 19.000 -0.057 0.000 0.826 69 A HN 0.398 nan 8.150 nan 0.000 0.444 70 R N -2.191 118.179 120.500 -0.218 0.000 2.057 70 R HA -0.017 4.324 4.340 0.002 0.000 0.229 70 R C 0.829 176.804 176.300 -0.542 0.000 1.136 70 R CA 1.681 57.476 56.100 -0.508 0.000 0.952 70 R CB -0.183 29.578 30.300 -0.900 0.000 0.848 70 R HN 0.461 nan 8.270 nan 0.000 0.430 71 F N 0.258 120.210 119.950 0.003 0.000 2.661 71 F HA 0.260 4.788 4.527 0.002 0.000 0.306 71 F C 0.297 176.148 175.800 0.085 0.000 1.094 71 F CA -0.559 57.474 58.000 0.053 0.000 1.254 71 F CB -0.041 39.026 39.000 0.112 0.000 1.040 71 F HN 0.079 nan 8.300 nan 0.000 0.562 72 N N 1.171 119.982 118.700 0.186 0.000 2.708 72 N HA -0.224 4.517 4.740 0.002 0.000 0.251 72 N C -0.597 174.998 175.510 0.141 0.000 1.017 72 N CA 0.568 53.696 53.050 0.130 0.000 0.742 72 N CB -0.939 37.600 38.487 0.087 0.000 0.943 72 N HN 0.165 nan 8.380 nan 0.000 0.539 73 V N 0.159 120.193 119.914 0.200 0.000 2.427 73 V HA 0.325 4.446 4.120 0.002 0.000 0.286 73 V C 0.253 176.358 176.094 0.019 0.000 1.034 73 V CA -0.768 61.590 62.300 0.098 0.000 0.893 73 V CB 1.562 33.448 31.823 0.106 0.000 0.982 73 V HN 0.302 nan 8.190 nan 0.000 0.452 74 E N 5.582 125.745 120.200 -0.062 0.000 1.996 74 E HA 0.337 4.688 4.350 0.002 0.000 0.280 74 E C -1.035 175.444 176.600 -0.202 0.000 1.092 74 E CA -0.455 55.882 56.400 -0.105 0.000 0.862 74 E CB 1.140 30.773 29.700 -0.111 0.000 1.066 74 E HN 0.668 nan 8.360 nan 0.000 0.396 75 V N 5.904 125.712 119.914 -0.177 0.000 2.461 75 V HA 0.271 4.392 4.120 0.002 0.000 0.275 75 V C 0.296 176.260 176.094 -0.216 0.000 1.047 75 V CA -0.339 61.825 62.300 -0.226 0.000 0.955 75 V CB 1.108 32.833 31.823 -0.163 0.000 0.988 75 V HN 0.619 nan 8.190 nan 0.000 0.471 76 R N 3.719 124.059 120.500 -0.268 0.000 2.310 76 R HA 0.491 4.832 4.340 0.002 0.000 0.316 76 R C -0.498 175.740 176.300 -0.104 0.000 1.004 76 R CA -0.520 55.389 56.100 -0.318 0.000 0.900 76 R CB 1.578 31.520 30.300 -0.598 0.000 1.152 76 R HN 0.691 nan 8.270 nan 0.000 0.513 77 V N -0.172 119.719 119.914 -0.038 0.000 3.003 77 V HA 0.252 4.373 4.120 0.002 0.000 0.305 77 V C 0.511 176.709 176.094 0.173 0.000 1.078 77 V CA -0.848 61.481 62.300 0.049 0.000 1.083 77 V CB 0.929 32.747 31.823 -0.010 0.000 1.039 77 V HN 0.722 nan 8.190 nan 0.000 0.481 78 K N 0.472 120.956 120.400 0.140 0.000 3.016 78 K HA -0.201 4.120 4.320 0.002 0.000 0.262 78 K C -0.145 176.597 176.600 0.235 0.000 1.043 78 K CA 1.657 58.035 56.287 0.153 0.000 0.761 78 K CB -2.188 30.370 32.500 0.097 0.000 1.230 78 K HN 0.984 nan 8.250 nan 0.000 0.485 79 H N 0.026 119.161 119.070 0.107 0.000 2.708 79 H HA 0.228 4.785 4.556 0.002 0.000 0.320 79 H C -0.528 174.836 175.328 0.060 0.000 0.991 79 H CA -0.776 55.356 56.048 0.139 0.000 1.243 79 H CB 1.427 31.390 29.762 0.335 0.000 1.446 79 H HN 0.201 nan 8.280 nan 0.000 0.502 80 E N 3.534 123.748 120.200 0.023 0.000 2.156 80 E HA 0.254 4.605 4.350 0.002 0.000 0.279 80 E C -0.746 175.740 176.600 -0.189 0.000 0.965 80 E CA -0.830 55.538 56.400 -0.054 0.000 0.789 80 E CB 1.337 31.011 29.700 -0.043 0.000 1.098 80 E HN 0.268 nan 8.360 nan 0.000 0.397 81 V N 5.837 125.597 119.914 -0.256 0.000 2.470 81 V HA 0.014 4.136 4.120 0.002 0.000 0.276 81 V C 1.114 177.084 176.094 -0.208 0.000 1.040 81 V CA 0.059 62.149 62.300 -0.350 0.000 1.008 81 V CB 0.956 32.544 31.823 -0.391 0.000 0.990 81 V HN 0.735 nan 8.190 nan 0.000 0.477 82 V N 1.874 121.669 119.914 -0.199 0.000 3.621 82 V HA 0.744 4.865 4.120 0.002 0.000 0.263 82 V C 0.589 176.618 176.094 -0.108 0.000 1.272 82 V CA 0.641 62.862 62.300 -0.132 0.000 1.080 82 V CB 0.077 31.830 31.823 -0.117 0.000 0.816 82 V HN 0.877 nan 8.190 nan 0.000 0.451 83 A N 0.160 122.908 122.820 -0.120 0.000 2.594 83 A HA 0.854 5.175 4.320 0.002 0.000 0.295 83 A C -1.318 176.222 177.584 -0.072 0.000 1.071 83 A CA -0.580 51.408 52.037 -0.082 0.000 0.685 83 A CB 1.620 20.580 19.000 -0.067 0.000 1.285 83 A HN 0.277 nan 8.150 nan 0.000 0.405 84 I N 1.568 122.114 120.570 -0.040 0.000 2.389 84 I HA 0.326 4.497 4.170 0.002 0.000 0.288 84 I C -1.001 175.134 176.117 0.030 0.000 0.999 84 I CA -0.414 60.888 61.300 0.003 0.000 1.129 84 I CB 2.001 39.996 38.000 -0.010 0.000 1.288 84 I HN 0.596 nan 8.210 nan 0.000 0.444 85 D N 6.347 126.784 120.400 0.061 0.000 2.443 85 D HA 0.261 4.902 4.640 0.002 0.000 0.221 85 D C 0.854 177.203 176.300 0.082 0.000 1.097 85 D CA -0.283 53.744 54.000 0.044 0.000 0.865 85 D CB 1.067 41.878 40.800 0.019 0.000 1.034 85 D HN 0.449 nan 8.370 nan 0.000 0.511 86 R N 2.361 122.906 120.500 0.076 0.000 2.127 86 R HA 0.073 4.414 4.340 0.002 0.000 0.217 86 R C 1.797 178.124 176.300 0.044 0.000 1.074 86 R CA 0.784 56.954 56.100 0.117 0.000 0.991 86 R CB 0.156 30.504 30.300 0.080 0.000 0.895 86 R HN 0.398 nan 8.270 nan 0.000 0.450 87 A N 1.269 124.097 122.820 0.013 0.000 1.930 87 A HA -0.004 4.318 4.320 0.002 0.000 0.217 87 A C 2.181 179.742 177.584 -0.038 0.000 1.175 87 A CA 1.550 53.581 52.037 -0.011 0.000 0.627 87 A CB -0.263 18.732 19.000 -0.009 0.000 0.815 87 A HN 0.335 nan 8.150 nan 0.000 0.443 88 A N -1.015 121.778 122.820 -0.044 0.000 2.178 88 A HA 0.253 4.574 4.320 0.002 0.000 0.211 88 A C 0.926 178.416 177.584 -0.157 0.000 1.157 88 A CA 0.635 52.628 52.037 -0.074 0.000 0.780 88 A CB -0.382 18.592 19.000 -0.044 0.000 0.828 88 A HN 0.468 nan 8.150 nan 0.000 0.476 89 K N -1.185 119.077 120.400 -0.230 0.000 3.278 89 K HA -0.167 4.155 4.320 0.002 0.000 0.270 89 K C -1.204 175.073 176.600 -0.537 0.000 0.955 89 K CA 0.393 56.256 56.287 -0.706 0.000 0.723 89 K CB -1.589 30.401 32.500 -0.849 0.000 1.382 89 K HN 0.271 nan 8.250 nan 0.000 0.461 90 L N 0.401 121.558 121.223 -0.109 0.000 2.386 90 L HA 0.492 4.833 4.340 0.002 0.000 0.271 90 L C 0.080 177.051 176.870 0.168 0.000 0.993 90 L CA -1.078 53.789 54.840 0.045 0.000 0.819 90 L CB 1.919 43.982 42.059 0.006 0.000 1.294 90 L HN 0.114 nan 8.230 nan 0.000 0.414 91 V N -0.616 119.396 119.914 0.163 0.000 2.713 91 V HA 0.793 4.914 4.120 0.002 0.000 0.307 91 V C 0.050 176.088 176.094 -0.093 0.000 1.052 91 V CA -0.369 61.944 62.300 0.022 0.000 0.967 91 V CB 1.685 33.480 31.823 -0.046 0.000 1.019 91 V HN 0.784 nan 8.190 nan 0.000 0.459 92 T N 3.501 117.965 114.554 -0.150 0.000 2.767 92 T HA 0.654 5.006 4.350 0.002 0.000 0.284 92 T C -0.342 174.150 174.700 -0.348 0.000 0.973 92 T CA -0.259 61.714 62.100 -0.213 0.000 0.996 92 T CB 1.213 69.998 68.868 -0.138 0.000 0.927 92 T HN 0.746 nan 8.240 nan 0.000 0.456 93 V N 3.820 123.413 119.914 -0.534 0.000 2.540 93 V HA 0.571 4.692 4.120 0.002 0.000 0.302 93 V C 0.025 175.823 176.094 -0.494 0.000 1.035 93 V CA -1.098 60.812 62.300 -0.648 0.000 0.873 93 V CB 1.879 33.058 31.823 -1.074 0.000 0.992 93 V HN 0.730 nan 8.190 nan 0.000 0.428 94 R N 3.479 123.800 120.500 -0.299 0.000 2.338 94 R HA 0.526 4.867 4.340 0.002 0.000 0.317 94 R C -0.285 175.904 176.300 -0.185 0.000 0.968 94 R CA -0.625 55.360 56.100 -0.191 0.000 0.849 94 R CB 1.011 31.232 30.300 -0.131 0.000 1.128 94 R HN 0.677 nan 8.270 nan 0.000 0.448 95 R N 5.271 125.660 120.500 -0.185 0.000 2.242 95 R HA 0.123 4.464 4.340 0.002 0.000 0.334 95 R C 0.858 177.073 176.300 -0.141 0.000 1.071 95 R CA -0.172 55.752 56.100 -0.294 0.000 0.922 95 R CB 0.626 30.778 30.300 -0.246 0.000 1.023 95 R HN 0.676 nan 8.270 nan 0.000 0.458 96 L N 3.039 124.201 121.223 -0.101 0.000 2.191 96 L HA -0.227 4.114 4.340 0.002 0.000 0.212 96 L C 2.128 178.977 176.870 -0.034 0.000 1.103 96 L CA 1.117 55.928 54.840 -0.048 0.000 0.769 96 L CB -0.387 41.659 42.059 -0.023 0.000 0.908 96 L HN 0.697 nan 8.230 nan 0.000 0.438 97 L N -0.222 120.984 121.223 -0.030 0.000 2.043 97 L HA -0.288 4.053 4.340 0.002 0.000 0.212 97 L C 1.592 178.452 176.870 -0.017 0.000 1.075 97 L CA 1.679 56.510 54.840 -0.015 0.000 0.752 97 L CB -0.320 41.737 42.059 -0.003 0.000 0.891 97 L HN 0.347 nan 8.230 nan 0.000 0.432 98 D N -2.242 118.143 120.400 -0.025 0.000 2.469 98 D HA 0.139 4.780 4.640 0.002 0.000 0.240 98 D C 1.349 177.637 176.300 -0.020 0.000 1.087 98 D CA 0.832 54.822 54.000 -0.018 0.000 0.876 98 D CB 0.735 41.525 40.800 -0.017 0.000 1.160 98 D HN 0.245 nan 8.370 nan 0.000 0.497 99 G N 1.038 109.819 108.800 -0.031 0.000 2.175 99 G HA2 -0.307 3.654 3.960 0.002 0.000 0.265 99 G HA3 -0.307 3.654 3.960 0.002 0.000 0.265 99 G C 0.524 175.407 174.900 -0.028 0.000 0.979 99 G CA 0.842 45.922 45.100 -0.032 0.000 0.663 99 G HN 0.522 nan 8.290 nan 0.000 0.533 100 S N -0.144 115.545 115.700 -0.019 0.000 2.614 100 S HA 0.652 5.123 4.470 0.002 0.000 0.265 100 S C -0.008 174.599 174.600 0.012 0.000 1.303 100 S CA 0.348 58.551 58.200 0.005 0.000 1.000 100 S CB 1.631 64.846 63.200 0.024 0.000 0.935 100 S HN 1.059 nan 8.310 nan 0.000 0.551 101 E N 0.090 120.314 120.200 0.039 0.000 2.383 101 E HA 0.635 4.986 4.350 0.002 0.000 0.275 101 E C -1.566 175.097 176.600 0.105 0.000 0.918 101 E CA -1.086 55.319 56.400 0.009 0.000 0.764 101 E CB 1.427 31.078 29.700 -0.080 0.000 1.252 101 E HN 0.849 nan 8.360 nan 0.000 0.449 102 Y N -0.984 119.310 120.300 -0.010 0.000 2.638 102 Y HA 0.573 5.124 4.550 0.002 0.000 0.335 102 Y C -1.210 174.701 175.900 0.020 0.000 1.155 102 Y CA -1.271 56.838 58.100 0.016 0.000 1.046 102 Y CB 1.408 39.895 38.460 0.044 0.000 1.303 102 Y HN 0.468 nan 8.280 nan 0.000 0.460 103 Q N 1.172 121.067 119.800 0.158 0.000 2.214 103 Q HA 0.551 4.892 4.340 0.002 0.000 0.251 103 Q C -1.446 174.694 176.000 0.234 0.000 0.936 103 Q CA -0.633 55.219 55.803 0.082 0.000 0.894 103 Q CB 1.835 30.611 28.738 0.063 0.000 1.252 103 Q HN 0.671 nan 8.270 nan 0.000 0.448 104 E N 0.115 120.418 120.200 0.172 0.000 2.278 104 E HA 0.388 4.739 4.350 0.002 0.000 0.272 104 E C -1.523 175.200 176.600 0.206 0.000 0.890 104 E CA -0.460 56.099 56.400 0.265 0.000 0.770 104 E CB 1.267 31.226 29.700 0.432 0.000 1.212 104 E HN 0.582 nan 8.360 nan 0.000 0.415 105 S N 2.931 118.723 115.700 0.153 0.000 2.601 105 S HA 0.610 5.082 4.470 0.002 0.000 0.271 105 S C -0.492 174.199 174.600 0.153 0.000 1.305 105 S CA -0.520 57.721 58.200 0.069 0.000 1.022 105 S CB 0.379 63.578 63.200 -0.001 0.000 0.940 105 S HN 0.527 nan 8.310 nan 0.000 0.525 106 Y N -1.374 118.958 120.300 0.054 0.000 2.545 106 Y HA 0.619 5.170 4.550 0.002 0.000 0.348 106 Y C -0.047 175.868 175.900 0.025 0.000 1.002 106 Y CA -1.245 56.882 58.100 0.046 0.000 1.039 106 Y CB 0.870 39.363 38.460 0.055 0.000 1.271 106 Y HN 0.458 nan 8.280 nan 0.000 0.467 107 D N 0.496 120.992 120.400 0.160 0.000 2.216 107 D HA 0.024 4.665 4.640 0.002 0.000 0.208 107 D C 0.090 176.562 176.300 0.286 0.000 0.960 107 D CA 1.476 55.544 54.000 0.114 0.000 0.861 107 D CB 0.645 41.475 40.800 0.050 0.000 0.985 107 D HN 0.573 nan 8.370 nan 0.000 0.493 108 T N -0.345 114.411 114.554 0.336 0.000 2.889 108 T HA 0.492 4.843 4.350 0.002 0.000 0.315 108 T C -2.165 172.558 174.700 0.038 0.000 1.291 108 T CA -0.712 61.526 62.100 0.230 0.000 1.028 108 T CB 1.457 70.384 68.868 0.098 0.000 1.235 108 T HN -0.102 nan 8.240 nan 0.000 0.491 109 L N 3.891 125.040 121.223 -0.124 0.000 2.401 109 L HA 0.926 5.267 4.340 0.002 0.000 0.266 109 L C -2.016 174.806 176.870 -0.080 0.000 0.991 109 L CA -0.858 53.811 54.840 -0.286 0.000 0.818 109 L CB 1.903 43.488 42.059 -0.789 0.000 1.321 109 L HN 0.663 nan 8.230 nan 0.000 0.413 110 L N 5.158 126.348 121.223 -0.054 0.000 2.349 110 L HA 0.592 4.933 4.340 0.002 0.000 0.278 110 L C -1.601 175.258 176.870 -0.019 0.000 0.996 110 L CA -0.276 54.564 54.840 0.000 0.000 0.825 110 L CB 1.497 43.550 42.059 -0.010 0.000 1.243 110 L HN 0.553 nan 8.230 nan 0.000 0.412 111 L N 4.430 125.644 121.223 -0.016 0.000 2.262 111 L HA 0.458 4.799 4.340 0.002 0.000 0.288 111 L C 0.346 177.208 176.870 -0.013 0.000 1.035 111 L CA -0.206 54.620 54.840 -0.024 0.000 0.820 111 L CB 1.295 43.332 42.059 -0.036 0.000 1.204 111 L HN 0.720 nan 8.230 nan 0.000 0.424 112 S N 4.411 120.106 115.700 -0.009 0.000 2.139 112 S HA 0.364 4.835 4.470 0.002 0.000 0.183 112 S C -1.645 172.954 174.600 -0.000 0.000 1.473 112 S CA -0.918 57.275 58.200 -0.011 0.000 1.263 112 S CB 0.396 63.586 63.200 -0.018 0.000 1.170 112 S HN 0.457 nan 8.310 nan 0.000 0.430 113 P HA 0.304 nan 4.420 nan 0.000 0.261 113 P C 0.993 178.305 177.300 0.021 0.000 1.268 113 P CA 0.422 63.529 63.100 0.013 0.000 0.833 113 P CB -0.114 31.587 31.700 0.002 0.000 1.231 114 G N 0.603 109.411 108.800 0.013 0.000 2.553 114 G HA2 0.081 4.042 3.960 0.002 0.000 0.242 114 G HA3 0.081 4.042 3.960 0.002 0.000 0.242 114 G C -0.708 174.204 174.900 0.021 0.000 1.277 114 G CA -0.311 44.801 45.100 0.021 0.000 0.910 114 G HN 0.567 nan 8.290 nan 0.000 0.576 115 A N -1.180 121.658 122.820 0.030 0.000 2.486 115 A HA 1.038 5.359 4.320 0.002 0.000 0.300 115 A C 0.092 177.694 177.584 0.029 0.000 1.048 115 A CA 0.719 52.771 52.037 0.024 0.000 0.696 115 A CB 1.376 20.391 19.000 0.025 0.000 1.278 115 A HN 2.594 nan 8.150 nan 0.000 0.405 116 A N 2.400 125.231 122.820 0.019 0.000 2.306 116 A HA 0.879 5.201 4.320 0.002 0.000 0.330 116 A C -2.799 174.790 177.584 0.007 0.000 1.146 116 A CA -1.865 50.183 52.037 0.018 0.000 0.827 116 A CB 0.328 19.335 19.000 0.012 0.000 1.178 116 A HN 0.521 nan 8.150 nan 0.000 0.490 117 P HA 0.200 nan 4.420 nan 0.000 0.269 117 P C -0.540 176.753 177.300 -0.012 0.000 1.215 117 P CA 0.090 63.184 63.100 -0.010 0.000 0.780 117 P CB 0.400 32.094 31.700 -0.009 0.000 0.898 118 I N 1.532 122.090 120.570 -0.019 0.000 2.575 118 I HA 0.043 4.215 4.170 0.002 0.000 0.285 118 I C -0.027 176.079 176.117 -0.017 0.000 1.085 118 I CA -0.132 61.158 61.300 -0.017 0.000 1.403 118 I CB 0.721 38.710 38.000 -0.019 0.000 1.409 118 I HN -0.016 nan 8.210 nan 0.000 0.557 119 V N 8.083 127.989 119.914 -0.015 0.000 2.364 119 V HA 0.301 4.422 4.120 0.002 0.000 0.272 119 V C -1.834 174.250 176.094 -0.017 0.000 1.036 119 V CA -1.287 61.003 62.300 -0.016 0.000 0.880 119 V CB 0.725 32.540 31.823 -0.014 0.000 0.991 119 V HN 0.638 nan 8.190 nan 0.000 0.460 120 P HA 0.401 nan 4.420 nan 0.000 0.286 120 P C -2.618 174.673 177.300 -0.016 0.000 1.261 120 P CA -2.085 61.005 63.100 -0.017 0.000 0.821 120 P CB 0.867 32.555 31.700 -0.019 0.000 1.013 121 P HA 0.296 nan 4.420 nan 0.000 0.230 121 P C -0.548 176.745 177.300 -0.012 0.000 1.791 121 P CA 0.166 63.259 63.100 -0.012 0.000 1.020 121 P CB -0.282 31.412 31.700 -0.010 0.000 1.977 122 I N 3.369 123.930 120.570 -0.014 0.000 2.362 122 I HA 0.300 4.471 4.170 0.002 0.000 0.289 122 I C -2.210 173.900 176.117 -0.012 0.000 0.994 122 I CA -3.014 58.278 61.300 -0.013 0.000 1.158 122 I CB 1.946 39.936 38.000 -0.015 0.000 1.315 122 I HN -0.083 nan 8.210 nan 0.000 0.451 123 P HA 0.080 nan 4.420 nan 0.000 0.265 123 P C 0.810 178.109 177.300 -0.003 0.000 1.193 123 P CA 0.558 63.656 63.100 -0.005 0.000 0.765 123 P CB 0.596 32.295 31.700 -0.001 0.000 0.823 124 G N 1.805 110.604 108.800 -0.002 0.000 2.162 124 G HA2 -0.307 3.654 3.960 0.002 0.000 0.260 124 G HA3 -0.307 3.654 3.960 0.002 0.000 0.260 124 G C 0.981 175.874 174.900 -0.013 0.000 0.976 124 G CA 0.151 45.253 45.100 0.004 0.000 0.655 124 G HN 0.507 nan 8.290 nan 0.000 0.533 125 V N 0.577 120.477 119.914 -0.024 0.000 2.594 125 V HA 0.032 4.153 4.120 0.002 0.000 0.253 125 V C 1.352 177.407 176.094 -0.065 0.000 1.069 125 V CA 2.243 64.518 62.300 -0.041 0.000 1.082 125 V CB -0.045 31.756 31.823 -0.036 0.000 0.680 125 V HN 0.548 nan 8.190 nan 0.000 0.469 126 D N 1.135 121.500 120.400 -0.059 0.000 2.374 126 D HA 0.275 4.916 4.640 0.002 0.000 0.240 126 D C -0.323 175.907 176.300 -0.116 0.000 1.229 126 D CA -0.042 53.912 54.000 -0.077 0.000 0.895 126 D CB -0.260 40.509 40.800 -0.051 0.000 1.046 126 D HN 0.802 nan 8.370 nan 0.000 0.498 127 N N 1.179 119.767 118.700 -0.187 0.000 2.825 127 N HA 0.453 5.194 4.740 0.002 0.000 0.253 127 N C -2.590 172.683 175.510 -0.395 0.000 1.426 127 N CA -1.199 51.654 53.050 -0.329 0.000 0.851 127 N CB 0.937 39.203 38.487 -0.369 0.000 1.470 127 N HN -0.135 nan 8.380 nan 0.000 0.517 128 P HA 0.092 nan 4.420 nan 0.000 0.234 128 P C 0.247 177.366 177.300 -0.301 0.000 1.167 128 P CA 0.804 63.699 63.100 -0.341 0.000 0.763 128 P CB 0.269 31.785 31.700 -0.306 0.000 0.835 129 L N -1.661 119.337 121.223 -0.377 0.000 2.808 129 L HA 0.203 4.544 4.340 0.002 0.000 0.246 129 L C 0.748 177.368 176.870 -0.416 0.000 1.153 129 L CA 0.061 54.747 54.840 -0.257 0.000 0.956 129 L CB 0.368 42.405 42.059 -0.037 0.000 1.270 129 L HN -0.032 nan 8.230 nan 0.000 0.528 130 T N -1.867 112.347 114.554 -0.568 0.000 2.824 130 T HA 0.536 4.887 4.350 0.002 0.000 0.282 130 T C -0.843 173.502 174.700 -0.592 0.000 0.993 130 T CA -0.281 61.537 62.100 -0.471 0.000 0.967 130 T CB 1.377 70.114 68.868 -0.219 0.000 0.960 130 T HN 0.171 nan 8.240 nan 0.000 0.441 131 H N 1.104 120.151 119.070 -0.039 0.000 2.806 131 H HA 0.623 5.180 4.556 0.002 0.000 0.367 131 H C -0.142 175.165 175.328 -0.034 0.000 1.136 131 H CA -1.001 55.026 56.048 -0.035 0.000 1.178 131 H CB 2.153 31.898 29.762 -0.030 0.000 1.718 131 H HN 0.875 nan 8.280 nan 0.000 0.540 132 S N 1.750 117.508 115.700 0.097 0.000 2.747 132 S HA 0.580 5.052 4.470 0.002 0.000 0.300 132 S C -0.975 173.645 174.600 0.034 0.000 1.121 132 S CA -0.895 57.328 58.200 0.040 0.000 0.995 132 S CB 1.616 64.822 63.200 0.010 0.000 1.113 132 S HN 0.382 nan 8.310 nan 0.000 0.547 133 L N 1.172 122.399 121.223 0.006 0.000 2.318 133 L HA 0.596 4.937 4.340 0.002 0.000 0.277 133 L C 0.650 177.531 176.870 0.019 0.000 1.008 133 L CA -0.199 54.643 54.840 0.004 0.000 0.846 133 L CB 1.070 43.123 42.059 -0.012 0.000 1.220 133 L HN 0.967 nan 8.230 nan 0.000 0.423 134 R N 2.442 122.964 120.500 0.037 0.000 2.243 134 R HA 0.298 4.639 4.340 0.002 0.000 0.193 134 R C -0.207 176.174 176.300 0.135 0.000 0.933 134 R CA 0.571 56.719 56.100 0.081 0.000 1.105 134 R CB 0.503 30.847 30.300 0.074 0.000 1.169 134 R HN 0.826 nan 8.270 nan 0.000 0.599 135 N N -1.752 116.972 118.700 0.041 0.000 3.278 135 N HA 0.143 4.884 4.740 0.002 0.000 0.307 135 N C 0.237 175.621 175.510 -0.210 0.000 1.551 135 N CA -0.649 52.330 53.050 -0.120 0.000 0.794 135 N CB 0.147 38.528 38.487 -0.177 0.000 1.770 135 N HN -0.174 nan 8.380 nan 0.000 0.612 136 I N -0.244 120.078 120.570 -0.414 0.000 2.252 136 I HA 0.025 4.196 4.170 0.002 0.000 0.245 136 I C -1.099 174.946 176.117 -0.119 0.000 1.102 136 I CA 0.800 61.936 61.300 -0.273 0.000 1.385 136 I CB -0.943 36.799 38.000 -0.430 0.000 1.064 136 I HN 0.575 nan 8.210 nan 0.000 0.414 137 P HA -0.126 nan 4.420 nan 0.000 0.216 137 P C 1.121 178.386 177.300 -0.059 0.000 1.153 137 P CA 1.370 64.450 63.100 -0.033 0.000 0.848 137 P CB -0.040 31.651 31.700 -0.015 0.000 0.787 138 D N -0.972 119.391 120.400 -0.061 0.000 2.116 138 D HA -0.206 4.436 4.640 0.002 0.000 0.193 138 D C 1.843 178.081 176.300 -0.102 0.000 0.998 138 D CA 1.238 55.197 54.000 -0.069 0.000 0.836 138 D CB -0.709 40.072 40.800 -0.031 0.000 0.951 138 D HN 0.172 nan 8.370 nan 0.000 0.449 139 M N 0.635 120.191 119.600 -0.073 0.000 2.117 139 M HA -0.174 4.307 4.480 0.002 0.000 0.262 139 M C 1.090 177.352 176.300 -0.063 0.000 1.065 139 M CA 1.670 56.936 55.300 -0.056 0.000 1.114 139 M CB 0.111 32.701 32.600 -0.017 0.000 1.361 139 M HN -0.213 nan 8.290 nan 0.000 0.408 140 D N 0.158 120.525 120.400 -0.057 0.000 2.178 140 D HA -0.110 4.531 4.640 0.002 0.000 0.202 140 D C 2.061 178.305 176.300 -0.094 0.000 0.974 140 D CA 1.046 55.020 54.000 -0.043 0.000 0.841 140 D CB -0.275 40.512 40.800 -0.022 0.000 0.953 140 D HN 0.482 nan 8.370 nan 0.000 0.478 141 R N 0.068 120.471 120.500 -0.161 0.000 2.090 141 R HA 0.047 4.388 4.340 0.002 0.000 0.228 141 R C 2.481 178.523 176.300 -0.429 0.000 1.110 141 R CA 0.432 56.368 56.100 -0.273 0.000 0.973 141 R CB -0.073 30.027 30.300 -0.333 0.000 0.869 141 R HN 0.231 nan 8.270 nan 0.000 0.440 142 I N 0.901 121.232 120.570 -0.399 0.000 2.202 142 I HA -0.296 3.875 4.170 0.002 0.000 0.242 142 I C 2.239 178.293 176.117 -0.105 0.000 1.091 142 I CA 1.274 62.417 61.300 -0.262 0.000 1.368 142 I CB -0.295 37.624 38.000 -0.136 0.000 1.058 142 I HN 0.121 nan 8.210 nan 0.000 0.410 143 L N 0.027 121.202 121.223 -0.080 0.000 2.013 143 L HA -0.285 4.056 4.340 0.002 0.000 0.212 143 L C 2.803 179.659 176.870 -0.024 0.000 1.073 143 L CA 1.468 56.285 54.840 -0.039 0.000 0.753 143 L CB -0.717 41.325 42.059 -0.028 0.000 0.890 143 L HN 0.342 nan 8.230 nan 0.000 0.432 144 Q N -0.494 119.284 119.800 -0.037 0.000 2.061 144 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 144 Q C 2.238 178.252 176.000 0.023 0.000 0.984 144 Q CA 2.366 58.164 55.803 -0.009 0.000 0.846 144 Q CB -0.445 28.280 28.738 -0.021 0.000 0.902 144 Q HN 0.534 nan 8.270 nan 0.000 0.421 145 T N 1.504 116.081 114.554 0.037 0.000 2.746 145 T HA -0.078 4.273 4.350 0.002 0.000 0.267 145 T C 1.991 176.749 174.700 0.096 0.000 1.039 145 T CA 0.848 63.014 62.100 0.109 0.000 1.142 145 T CB -0.179 68.827 68.868 0.231 0.000 0.866 145 T HN 0.213 nan 8.240 nan 0.000 0.444 146 I N 0.882 121.493 120.570 0.069 0.000 2.208 146 I HA -0.252 3.919 4.170 0.002 0.000 0.245 146 I C 2.755 178.910 176.117 0.064 0.000 1.097 146 I CA 1.490 62.828 61.300 0.064 0.000 1.363 146 I CB -0.330 37.692 38.000 0.036 0.000 1.051 146 I HN 0.327 nan 8.210 nan 0.000 0.413 147 Q N -0.416 119.412 119.800 0.046 0.000 1.994 147 Q HA -0.194 4.148 4.340 0.002 0.000 0.198 147 Q C 2.172 178.200 176.000 0.047 0.000 0.976 147 Q CA 1.495 57.321 55.803 0.038 0.000 0.828 147 Q CB -0.161 28.591 28.738 0.023 0.000 0.894 147 Q HN 0.306 nan 8.270 nan 0.000 0.432 148 M N 0.522 120.154 119.600 0.053 0.000 2.349 148 M HA -0.020 4.462 4.480 0.002 0.000 0.266 148 M C 0.782 177.133 176.300 0.084 0.000 1.076 148 M CA 1.196 56.530 55.300 0.056 0.000 1.126 148 M CB 0.253 32.885 32.600 0.055 0.000 1.392 148 M HN -0.044 nan 8.290 nan 0.000 0.440 149 N N 0.831 119.602 118.700 0.119 0.000 2.295 149 N HA 0.040 4.781 4.740 0.002 0.000 0.221 149 N C -0.401 175.263 175.510 0.257 0.000 1.129 149 N CA 0.068 53.226 53.050 0.181 0.000 0.836 149 N CB -0.550 38.053 38.487 0.193 0.000 1.040 149 N HN 0.391 nan 8.380 nan 0.000 0.494 150 N N -0.113 118.677 118.700 0.151 0.000 2.678 150 N HA -0.198 4.543 4.740 0.002 0.000 0.268 150 N C -1.325 174.351 175.510 0.277 0.000 1.010 150 N CA 0.302 53.432 53.050 0.133 0.000 0.784 150 N CB -1.185 37.298 38.487 -0.006 0.000 0.905 150 N HN -0.026 nan 8.380 nan 0.000 0.552 151 V N 1.396 121.433 119.914 0.207 0.000 2.479 151 V HA 0.024 4.145 4.120 0.002 0.000 0.281 151 V C 1.444 177.640 176.094 0.169 0.000 1.031 151 V CA 0.543 62.952 62.300 0.182 0.000 1.038 151 V CB 1.146 33.029 31.823 0.101 0.000 0.981 151 V HN 0.521 nan 8.190 nan 0.000 0.478 152 E N 1.932 122.248 120.200 0.194 0.000 2.421 152 E HA 0.133 4.485 4.350 0.002 0.000 0.209 152 E C 0.289 176.970 176.600 0.135 0.000 0.871 152 E CA -0.035 56.471 56.400 0.177 0.000 1.064 152 E CB 0.683 30.536 29.700 0.256 0.000 1.075 152 E HN 0.737 nan 8.360 nan 0.000 0.513 153 H N -0.048 119.038 119.070 0.028 0.000 2.679 153 H HA 0.682 5.239 4.556 0.002 0.000 0.360 153 H C -1.695 173.634 175.328 0.001 0.000 1.105 153 H CA -0.434 55.622 56.048 0.013 0.000 1.196 153 H CB 1.822 31.586 29.762 0.003 0.000 1.636 153 H HN 0.074 nan 8.280 nan 0.000 0.531 154 A N 3.160 125.609 122.820 -0.618 0.000 2.515 154 A HA 0.590 4.912 4.320 0.002 0.000 0.296 154 A C -0.961 176.421 177.584 -0.338 0.000 1.094 154 A CA -0.665 51.208 52.037 -0.274 0.000 0.718 154 A CB 1.811 20.737 19.000 -0.122 0.000 1.307 154 A HN 0.616 nan 8.150 nan 0.000 0.408 155 T N 1.043 115.549 114.554 -0.081 0.000 2.812 155 T HA 0.558 4.909 4.350 0.002 0.000 0.282 155 T C -0.799 173.890 174.700 -0.019 0.000 0.990 155 T CA -0.269 61.824 62.100 -0.013 0.000 0.960 155 T CB 1.224 70.137 68.868 0.076 0.000 0.948 155 T HN 0.541 nan 8.240 nan 0.000 0.438 156 V N 3.808 123.711 119.914 -0.017 0.000 2.483 156 V HA 0.529 4.650 4.120 0.002 0.000 0.295 156 V C -0.240 175.845 176.094 -0.015 0.000 1.035 156 V CA -0.742 61.547 62.300 -0.020 0.000 0.896 156 V CB 1.937 33.745 31.823 -0.025 0.000 0.986 156 V HN 0.686 nan 8.190 nan 0.000 0.447 157 V N 3.526 123.426 119.914 -0.022 0.000 2.357 157 V HA 0.939 5.061 4.120 0.002 0.000 0.284 157 V C 0.410 176.484 176.094 -0.033 0.000 1.018 157 V CA 0.212 62.499 62.300 -0.022 0.000 0.841 157 V CB 0.845 32.655 31.823 -0.022 0.000 0.991 157 V HN 1.290 nan 8.190 nan 0.000 0.437 158 G N 3.276 112.058 108.800 -0.030 0.000 2.801 158 G HA2 0.334 4.295 3.960 0.002 0.000 0.648 158 G HA3 0.334 4.295 3.960 0.002 0.000 0.648 158 G C 0.052 174.931 174.900 -0.035 0.000 1.415 158 G CA -0.333 44.744 45.100 -0.039 0.000 0.887 158 G HN 1.116 nan 8.290 nan 0.000 0.627 159 G N 0.092 108.880 108.800 -0.019 0.000 3.651 159 G HA2 0.649 4.610 3.960 0.002 0.000 0.279 159 G HA3 0.649 4.610 3.960 0.002 0.000 0.279 159 G C 0.861 175.770 174.900 0.016 0.000 1.024 159 G CA 1.051 46.155 45.100 0.008 0.000 0.813 159 G HN 1.290 nan 8.290 nan 0.000 0.518 160 G N 0.131 108.918 108.800 -0.022 0.000 2.525 160 G HA2 0.396 4.357 3.960 0.002 0.000 0.287 160 G HA3 0.396 4.357 3.960 0.002 0.000 0.287 160 G C 0.911 175.782 174.900 -0.049 0.000 1.350 160 G CA -0.298 44.796 45.100 -0.011 0.000 1.039 160 G HN 0.253 nan 8.290 nan 0.000 0.513 161 F N -0.955 118.993 119.950 -0.003 0.000 2.134 161 F HA 0.017 4.546 4.527 0.002 0.000 0.299 161 F C 2.255 178.039 175.800 -0.027 0.000 1.097 161 F CA 1.043 59.037 58.000 -0.010 0.000 1.264 161 F CB -0.586 38.414 39.000 0.000 0.000 1.001 161 F HN 0.174 nan 8.300 nan 0.000 0.479 162 I N 1.497 121.643 120.570 -0.706 0.000 2.208 162 I HA -0.213 3.958 4.170 0.002 0.000 0.245 162 I C 2.851 178.853 176.117 -0.192 0.000 1.097 162 I CA 1.675 62.754 61.300 -0.369 0.000 1.363 162 I CB -1.224 36.526 38.000 -0.418 0.000 1.051 162 I HN 0.428 nan 8.210 nan 0.000 0.413 163 G N 0.526 109.220 108.800 -0.178 0.000 2.421 163 G HA2 -0.117 3.844 3.960 0.002 0.000 0.217 163 G HA3 -0.117 3.844 3.960 0.002 0.000 0.217 163 G C 1.695 176.551 174.900 -0.075 0.000 1.143 163 G CA 0.266 45.304 45.100 -0.104 0.000 0.784 163 G HN 0.263 nan 8.290 nan 0.000 0.541 164 L N -0.054 121.135 121.223 -0.057 0.000 2.156 164 L HA 0.027 4.368 4.340 0.002 0.000 0.208 164 L C 2.816 179.618 176.870 -0.115 0.000 1.095 164 L CA 0.914 55.721 54.840 -0.056 0.000 0.770 164 L CB -0.237 41.816 42.059 -0.010 0.000 0.914 164 L HN 0.260 nan 8.230 nan 0.000 0.439 165 E N -0.518 119.620 120.200 -0.102 0.000 2.072 165 E HA -0.183 4.168 4.350 0.002 0.000 0.190 165 E C 2.316 178.790 176.600 -0.210 0.000 0.982 165 E CA 0.970 57.258 56.400 -0.186 0.000 0.803 165 E CB -0.011 29.576 29.700 -0.189 0.000 0.755 165 E HN 0.319 nan 8.360 nan 0.000 0.453 166 M N 0.428 119.937 119.600 -0.151 0.000 2.086 166 M HA -0.168 4.313 4.480 0.002 0.000 0.261 166 M C 2.422 178.677 176.300 -0.076 0.000 1.067 166 M CA 1.438 56.671 55.300 -0.112 0.000 1.116 166 M CB -0.935 31.616 32.600 -0.081 0.000 1.348 166 M HN 0.254 nan 8.290 nan 0.000 0.407 167 M N 0.070 119.631 119.600 -0.066 0.000 2.088 167 M HA -0.305 4.176 4.480 0.002 0.000 0.256 167 M C 2.018 178.309 176.300 -0.015 0.000 1.071 167 M CA 2.252 57.538 55.300 -0.023 0.000 1.097 167 M CB -0.425 32.164 32.600 -0.019 0.000 1.315 167 M HN 0.349 nan 8.290 nan 0.000 0.406 168 E N -0.831 119.263 120.200 -0.178 0.000 2.106 168 E HA -0.196 4.155 4.350 0.002 0.000 0.192 168 E C 1.941 178.552 176.600 0.018 0.000 0.984 168 E CA 1.507 57.748 56.400 -0.265 0.000 0.806 168 E CB -0.097 29.272 29.700 -0.552 0.000 0.750 168 E HN 0.619 nan 8.360 nan 0.000 0.458 169 S N 0.052 115.729 115.700 -0.038 0.000 2.355 169 S HA -0.101 4.370 4.470 0.002 0.000 0.222 169 S C 2.034 176.701 174.600 0.113 0.000 1.031 169 S CA 0.936 59.144 58.200 0.013 0.000 0.993 169 S CB -0.307 62.834 63.200 -0.099 0.000 0.859 169 S HN 0.339 nan 8.310 nan 0.000 0.453 170 L N 1.353 122.621 121.223 0.075 0.000 2.013 170 L HA -0.181 4.160 4.340 0.002 0.000 0.212 170 L C 2.777 179.731 176.870 0.140 0.000 1.073 170 L CA 2.053 56.942 54.840 0.082 0.000 0.753 170 L CB -1.081 41.000 42.059 0.036 0.000 0.890 170 L HN 0.538 nan 8.230 nan 0.000 0.432 171 H N -0.511 118.636 119.070 0.128 0.000 2.353 171 H HA -0.274 4.283 4.556 0.002 0.000 0.298 171 H C 2.273 177.711 175.328 0.183 0.000 1.103 171 H CA 2.219 58.376 56.048 0.183 0.000 1.293 171 H CB -0.120 29.852 29.762 0.350 0.000 1.372 171 H HN 0.452 nan 8.280 nan 0.000 0.501 172 H N 0.861 120.062 119.070 0.217 0.000 2.428 172 H HA -0.034 4.523 4.556 0.002 0.000 0.296 172 H C 2.169 177.521 175.328 0.041 0.000 1.062 172 H CA 0.817 56.960 56.048 0.158 0.000 1.350 172 H CB 0.036 29.907 29.762 0.183 0.000 1.403 172 H HN 0.346 nan 8.280 nan 0.000 0.533 173 L N 0.066 121.330 121.223 0.069 0.000 2.633 173 L HA 0.000 4.341 4.340 0.002 0.000 0.235 173 L C 1.715 178.548 176.870 -0.061 0.000 1.163 173 L CA 0.720 55.554 54.840 -0.011 0.000 0.859 173 L CB -0.174 41.906 42.059 0.035 0.000 0.973 173 L HN 0.526 nan 8.230 nan 0.000 0.451 174 G N 0.460 109.189 108.800 -0.119 0.000 2.179 174 G HA2 -0.285 3.676 3.960 0.002 0.000 0.260 174 G HA3 -0.285 3.676 3.960 0.002 0.000 0.260 174 G C 0.286 175.144 174.900 -0.069 0.000 0.977 174 G CA -0.173 44.854 45.100 -0.121 0.000 0.641 174 G HN 0.321 nan 8.290 nan 0.000 0.533 175 I N 1.510 122.056 120.570 -0.040 0.000 2.441 175 I HA 0.247 4.418 4.170 0.002 0.000 0.287 175 I C 0.520 176.626 176.117 -0.018 0.000 1.049 175 I CA -0.669 60.624 61.300 -0.011 0.000 1.381 175 I CB 0.889 38.887 38.000 -0.003 0.000 1.409 175 I HN -0.124 nan 8.210 nan 0.000 0.523 176 K N 5.138 125.534 120.400 -0.007 0.000 2.339 176 K HA 0.268 4.590 4.320 0.002 0.000 0.286 176 K C 0.022 176.519 176.600 -0.173 0.000 1.050 176 K CA -0.208 56.090 56.287 0.018 0.000 0.956 176 K CB 0.747 33.337 32.500 0.149 0.000 0.990 176 K HN 0.721 nan 8.250 nan 0.000 0.475 177 T N -1.020 113.492 114.554 -0.071 0.000 2.912 177 T HA 0.501 4.853 4.350 0.002 0.000 0.288 177 T C -0.150 174.535 174.700 -0.025 0.000 1.030 177 T CA -0.769 61.237 62.100 -0.155 0.000 1.020 177 T CB 1.612 70.485 68.868 0.008 0.000 1.056 177 T HN 0.288 nan 8.240 nan 0.000 0.480 178 T N 2.755 117.291 114.554 -0.030 0.000 2.812 178 T HA 0.572 4.923 4.350 0.002 0.000 0.282 178 T C -1.135 173.592 174.700 0.045 0.000 0.990 178 T CA -0.631 61.525 62.100 0.094 0.000 0.960 178 T CB 1.195 70.192 68.868 0.215 0.000 0.948 178 T HN 0.667 nan 8.240 nan 0.000 0.438 179 L N 4.684 125.935 121.223 0.047 0.000 2.305 179 L HA 0.652 4.994 4.340 0.002 0.000 0.284 179 L C -1.613 175.268 176.870 0.018 0.000 1.013 179 L CA -0.798 54.059 54.840 0.028 0.000 0.819 179 L CB 0.777 42.859 42.059 0.037 0.000 1.227 179 L HN 0.397 nan 8.230 nan 0.000 0.417 180 L N 4.739 125.967 121.223 0.008 0.000 2.282 180 L HA 0.646 4.987 4.340 0.002 0.000 0.288 180 L C -0.295 176.570 176.870 -0.009 0.000 1.033 180 L CA -0.156 54.683 54.840 -0.002 0.000 0.807 180 L CB 1.143 43.202 42.059 -0.001 0.000 1.209 180 L HN 0.643 nan 8.230 nan 0.000 0.423 181 E N 2.211 122.402 120.200 -0.016 0.000 2.275 181 E HA 0.308 4.659 4.350 0.002 0.000 0.270 181 E C -0.135 176.453 176.600 -0.019 0.000 0.882 181 E CA -0.422 55.969 56.400 -0.015 0.000 0.758 181 E CB 1.483 31.177 29.700 -0.011 0.000 1.195 181 E HN 0.484 nan 8.360 nan 0.000 0.419 182 L N 2.000 123.214 121.223 -0.014 0.000 2.131 182 L HA 0.311 4.652 4.340 0.002 0.000 0.206 182 L C 0.837 177.700 176.870 -0.012 0.000 1.087 182 L CA 1.050 55.882 54.840 -0.014 0.000 0.767 182 L CB -0.220 41.832 42.059 -0.011 0.000 0.917 182 L HN 0.711 nan 8.230 nan 0.000 0.441 183 A N 0.578 123.395 122.820 -0.006 0.000 2.448 183 A HA -0.053 4.268 4.320 0.002 0.000 0.239 183 A C 0.666 178.246 177.584 -0.006 0.000 1.080 183 A CA 0.259 52.297 52.037 0.001 0.000 0.779 183 A CB 0.057 19.065 19.000 0.013 0.000 1.026 183 A HN 0.508 nan 8.150 nan 0.000 0.499 184 D N -0.668 119.733 120.400 0.001 0.000 2.358 184 D HA 0.031 4.672 4.640 0.002 0.000 0.241 184 D C 0.236 176.546 176.300 0.016 0.000 1.094 184 D CA 0.635 54.630 54.000 -0.008 0.000 0.907 184 D CB -0.438 40.364 40.800 0.003 0.000 0.893 184 D HN 0.654 nan 8.370 nan 0.000 0.528 185 Q N -1.125 118.708 119.800 0.055 0.000 2.386 185 Q HA 0.431 4.772 4.340 0.002 0.000 0.274 185 Q C -0.630 175.492 176.000 0.202 0.000 1.011 185 Q CA -1.264 54.666 55.803 0.210 0.000 0.867 185 Q CB 1.644 30.509 28.738 0.211 0.000 1.409 185 Q HN -0.033 nan 8.270 nan 0.000 0.395 186 V N 0.250 120.391 119.914 0.377 0.000 3.051 186 V HA 0.489 4.611 4.120 0.002 0.000 0.306 186 V C 0.443 176.618 176.094 0.134 0.000 1.083 186 V CA -0.330 62.090 62.300 0.200 0.000 1.104 186 V CB 0.801 32.746 31.823 0.202 0.000 1.027 186 V HN 1.101 nan 8.190 nan 0.000 0.483 187 M N 3.472 123.128 119.600 0.093 0.000 2.691 187 M HA -0.158 4.324 4.480 0.002 0.000 0.185 187 M C 0.940 177.279 176.300 0.064 0.000 0.998 187 M CA 1.218 56.567 55.300 0.082 0.000 0.632 187 M CB -1.935 30.709 32.600 0.072 0.000 1.219 187 M HN 1.481 nan 8.290 nan 0.000 0.829 188 T N -1.368 113.222 114.554 0.060 0.000 2.918 188 T HA -0.044 4.307 4.350 0.002 0.000 0.271 188 T C -0.873 173.844 174.700 0.029 0.000 1.104 188 T CA 1.105 63.230 62.100 0.042 0.000 1.114 188 T CB -0.738 68.150 68.868 0.034 0.000 0.855 188 T HN 0.504 nan 8.240 nan 0.000 0.518 189 P HA 0.099 nan 4.420 nan 0.000 0.221 189 P C 0.869 178.168 177.300 -0.002 0.000 1.150 189 P CA 0.532 63.641 63.100 0.015 0.000 0.800 189 P CB -0.206 31.508 31.700 0.023 0.000 0.787 190 V N -3.028 116.889 119.914 0.005 0.000 2.904 190 V HA 0.362 4.483 4.120 0.002 0.000 0.305 190 V C 0.112 176.210 176.094 0.007 0.000 1.067 190 V CA -0.789 61.510 62.300 -0.002 0.000 1.044 190 V CB 0.773 32.599 31.823 0.004 0.000 1.050 190 V HN -0.212 nan 8.190 nan 0.000 0.475 191 D N 1.415 121.823 120.400 0.013 0.000 2.383 191 D HA 0.253 4.894 4.640 0.002 0.000 0.248 191 D C 1.018 177.334 176.300 0.027 0.000 1.170 191 D CA -0.330 53.686 54.000 0.027 0.000 0.977 191 D CB 1.203 42.032 40.800 0.048 0.000 1.120 191 D HN 0.697 nan 8.370 nan 0.000 0.481 192 R N 0.634 121.155 120.500 0.034 0.000 2.096 192 R HA -0.143 4.198 4.340 0.002 0.000 0.235 192 R C 1.699 177.967 176.300 -0.054 0.000 1.127 192 R CA 1.235 57.349 56.100 0.024 0.000 0.968 192 R CB 0.084 30.416 30.300 0.053 0.000 0.861 192 R HN 0.446 nan 8.270 nan 0.000 0.440 193 E N 0.455 120.594 120.200 -0.102 0.000 2.204 193 E HA -0.197 4.154 4.350 0.002 0.000 0.194 193 E C 1.705 178.186 176.600 -0.197 0.000 0.989 193 E CA 1.007 57.238 56.400 -0.282 0.000 0.824 193 E CB -0.272 29.054 29.700 -0.623 0.000 0.756 193 E HN 0.302 nan 8.360 nan 0.000 0.477 194 M N 1.157 120.747 119.600 -0.016 0.000 2.123 194 M HA 0.155 4.637 4.480 0.002 0.000 0.263 194 M C 2.466 178.795 176.300 0.048 0.000 1.069 194 M CA 1.443 56.826 55.300 0.138 0.000 1.133 194 M CB -1.406 31.271 32.600 0.129 0.000 1.356 194 M HN 0.244 nan 8.290 nan 0.000 0.415 195 A N 0.632 123.396 122.820 -0.093 0.000 2.032 195 A HA -0.086 4.235 4.320 0.002 0.000 0.221 195 A C 2.398 179.589 177.584 -0.654 0.000 1.165 195 A CA 1.971 53.824 52.037 -0.307 0.000 0.645 195 A CB -1.497 17.344 19.000 -0.264 0.000 0.807 195 A HN 0.557 nan 8.150 nan 0.000 0.453 196 G N -1.224 107.320 108.800 -0.427 0.000 2.432 196 G HA2 -0.132 3.829 3.960 0.002 0.000 0.219 196 G HA3 -0.132 3.829 3.960 0.002 0.000 0.219 196 G C 1.316 176.135 174.900 -0.135 0.000 1.135 196 G CA 0.982 45.911 45.100 -0.286 0.000 0.767 196 G HN 0.508 nan 8.290 nan 0.000 0.550 197 F N 1.730 121.623 119.950 -0.094 0.000 2.095 197 F HA -0.015 4.513 4.527 0.002 0.000 0.298 197 F C 3.078 178.843 175.800 -0.059 0.000 1.104 197 F CA 1.005 58.884 58.000 -0.201 0.000 1.232 197 F CB -0.344 38.435 39.000 -0.368 0.000 0.987 197 F HN 0.230 nan 8.300 nan 0.000 0.475 198 A N -0.339 122.517 122.820 0.059 0.000 1.902 198 A HA -0.207 4.114 4.320 0.002 0.000 0.217 198 A C 1.822 179.486 177.584 0.133 0.000 1.181 198 A CA 1.830 53.906 52.037 0.065 0.000 0.623 198 A CB -1.394 17.612 19.000 0.010 0.000 0.818 198 A HN 0.542 nan 8.150 nan 0.000 0.443 199 H N -1.408 117.726 119.070 0.108 0.000 2.289 199 H HA -0.238 4.319 4.556 0.002 0.000 0.294 199 H C 2.383 177.766 175.328 0.092 0.000 1.095 199 H CA 1.673 57.771 56.048 0.082 0.000 1.256 199 H CB -0.032 29.756 29.762 0.043 0.000 1.359 199 H HN 0.573 nan 8.280 nan 0.000 0.487 200 Q N 0.824 120.768 119.800 0.240 0.000 2.084 200 Q HA -0.127 4.214 4.340 0.002 0.000 0.202 200 Q C 2.430 178.518 176.000 0.146 0.000 0.978 200 Q CA 1.528 57.445 55.803 0.190 0.000 0.844 200 Q CB -0.216 28.697 28.738 0.291 0.000 0.898 200 Q HN 0.484 nan 8.270 nan 0.000 0.426 201 A N -0.189 122.729 122.820 0.164 0.000 1.898 201 A HA -0.130 4.191 4.320 0.002 0.000 0.216 201 A C 2.055 179.688 177.584 0.081 0.000 1.181 201 A CA 1.356 53.465 52.037 0.121 0.000 0.620 201 A CB -0.635 18.467 19.000 0.170 0.000 0.819 201 A HN 0.460 nan 8.150 nan 0.000 0.442 202 I N -0.884 119.794 120.570 0.180 0.000 2.226 202 I HA -0.255 3.916 4.170 0.002 0.000 0.245 202 I C 2.746 178.874 176.117 0.019 0.000 1.100 202 I CA 1.393 62.812 61.300 0.198 0.000 1.374 202 I CB -0.242 37.920 38.000 0.271 0.000 1.057 202 I HN 0.244 nan 8.210 nan 0.000 0.413 203 R N 0.477 121.005 120.500 0.046 0.000 2.081 203 R HA -0.180 4.161 4.340 0.002 0.000 0.235 203 R C 1.851 178.133 176.300 -0.029 0.000 1.131 203 R CA 1.642 57.752 56.100 0.016 0.000 0.960 203 R CB -0.370 29.952 30.300 0.037 0.000 0.856 203 R HN 0.300 nan 8.270 nan 0.000 0.436 204 D N 0.320 120.695 120.400 -0.041 0.000 2.271 204 D HA -0.163 4.478 4.640 0.002 0.000 0.207 204 D C 1.566 177.779 176.300 -0.144 0.000 0.983 204 D CA 1.116 55.075 54.000 -0.068 0.000 0.878 204 D CB -0.006 40.766 40.800 -0.047 0.000 0.920 204 D HN 0.223 nan 8.370 nan 0.000 0.479 205 Q N -1.075 118.552 119.800 -0.287 0.000 2.392 205 Q HA 0.205 4.546 4.340 0.002 0.000 0.203 205 Q C 1.323 177.244 176.000 -0.131 0.000 0.917 205 Q CA 0.662 56.219 55.803 -0.411 0.000 0.939 205 Q CB 1.066 29.064 28.738 -1.234 0.000 1.063 205 Q HN 0.333 nan 8.270 nan 0.000 0.516 206 G N 0.592 109.356 108.800 -0.059 0.000 2.141 206 G HA2 -0.232 3.729 3.960 0.002 0.000 0.231 206 G HA3 -0.232 3.729 3.960 0.002 0.000 0.231 206 G C 0.158 175.104 174.900 0.077 0.000 0.984 206 G CA 0.129 45.249 45.100 0.033 0.000 0.660 206 G HN 0.199 nan 8.290 nan 0.000 0.525 207 V N 1.398 121.352 119.914 0.067 0.000 2.508 207 V HA 0.343 4.464 4.120 0.002 0.000 0.281 207 V C 0.683 176.827 176.094 0.084 0.000 1.041 207 V CA 0.154 62.521 62.300 0.110 0.000 1.016 207 V CB 1.573 33.485 31.823 0.149 0.000 0.984 207 V HN 0.400 nan 8.190 nan 0.000 0.478 208 D N 5.393 125.849 120.400 0.094 0.000 2.383 208 D HA 0.127 4.768 4.640 0.002 0.000 0.245 208 D C -0.403 175.934 176.300 0.061 0.000 1.263 208 D CA 0.058 54.104 54.000 0.077 0.000 0.936 208 D CB 0.279 41.141 40.800 0.103 0.000 1.053 208 D HN 0.435 nan 8.370 nan 0.000 0.507 209 L N 4.719 125.965 121.223 0.038 0.000 2.264 209 L HA 0.441 4.782 4.340 0.002 0.000 0.289 209 L C -0.144 176.716 176.870 -0.016 0.000 1.044 209 L CA -0.683 54.167 54.840 0.017 0.000 0.807 209 L CB 0.554 42.620 42.059 0.010 0.000 1.192 209 L HN 0.300 nan 8.230 nan 0.000 0.425 210 R N 5.758 126.246 120.500 -0.019 0.000 2.363 210 R HA 0.435 4.776 4.340 0.002 0.000 0.297 210 R C -0.644 175.627 176.300 -0.050 0.000 1.208 210 R CA -0.557 55.524 56.100 -0.031 0.000 1.121 210 R CB 1.291 31.585 30.300 -0.010 0.000 1.124 210 R HN 0.604 nan 8.270 nan 0.000 0.561 211 L N 0.396 121.568 121.223 -0.085 0.000 2.476 211 L HA 0.226 4.567 4.340 0.002 0.000 0.255 211 L C 1.483 178.318 176.870 -0.059 0.000 1.218 211 L CA 0.295 55.077 54.840 -0.096 0.000 0.819 211 L CB 0.486 42.443 42.059 -0.170 0.000 1.119 211 L HN 0.869 nan 8.230 nan 0.000 0.485 212 G N 0.464 109.236 108.800 -0.046 0.000 2.380 212 G HA2 -0.296 3.665 3.960 0.002 0.000 0.298 212 G HA3 -0.296 3.665 3.960 0.002 0.000 0.298 212 G C 0.261 175.147 174.900 -0.023 0.000 0.989 212 G CA 0.965 46.048 45.100 -0.029 0.000 0.836 212 G HN 0.813 nan 8.290 nan 0.000 0.511 213 T N -2.158 112.382 114.554 -0.023 0.000 2.876 213 T HA 0.844 5.196 4.350 0.002 0.000 0.289 213 T C -0.061 174.630 174.700 -0.015 0.000 1.014 213 T CA 0.551 62.640 62.100 -0.018 0.000 0.986 213 T CB 2.064 70.921 68.868 -0.017 0.000 1.021 213 T HN 1.552 nan 8.240 nan 0.000 0.458 214 A N 3.121 125.933 122.820 -0.012 0.000 2.346 214 A HA 0.857 5.178 4.320 0.002 0.000 0.313 214 A C -0.977 176.601 177.584 -0.010 0.000 1.140 214 A CA -0.926 51.104 52.037 -0.012 0.000 0.826 214 A CB 1.395 20.388 19.000 -0.011 0.000 1.332 214 A HN 0.986 nan 8.150 nan 0.000 0.457 215 L N 0.928 122.144 121.223 -0.011 0.000 2.276 215 L HA 0.571 4.913 4.340 0.002 0.000 0.286 215 L C 0.632 177.495 176.870 -0.011 0.000 1.024 215 L CA 0.502 55.335 54.840 -0.011 0.000 0.826 215 L CB 1.285 43.336 42.059 -0.012 0.000 1.211 215 L HN 0.563 nan 8.230 nan 0.000 0.422 216 S N 2.864 118.559 115.700 -0.009 0.000 2.475 216 S HA 0.320 4.791 4.470 0.002 0.000 0.224 216 S C 0.056 174.652 174.600 -0.008 0.000 1.042 216 S CA 0.222 58.417 58.200 -0.008 0.000 0.935 216 S CB 0.212 63.407 63.200 -0.007 0.000 0.801 216 S HN 0.741 nan 8.310 nan 0.000 0.509 217 E N 0.257 120.453 120.200 -0.007 0.000 2.356 217 E HA 0.477 4.828 4.350 0.002 0.000 0.275 217 E C -1.737 174.860 176.600 -0.005 0.000 0.904 217 E CA -0.489 55.908 56.400 -0.005 0.000 0.757 217 E CB 2.632 32.331 29.700 -0.002 0.000 1.232 217 E HN -0.083 nan 8.360 nan 0.000 0.442 218 V N 1.581 121.494 119.914 -0.003 0.000 2.459 218 V HA 0.399 4.520 4.120 0.002 0.000 0.295 218 V C -0.413 175.693 176.094 0.018 0.000 1.029 218 V CA -0.535 61.765 62.300 0.000 0.000 0.874 218 V CB 1.711 33.530 31.823 -0.007 0.000 0.985 218 V HN 0.553 nan 8.190 nan 0.000 0.438 219 S N 4.250 119.963 115.700 0.021 0.000 2.640 219 S HA 0.526 4.997 4.470 0.002 0.000 0.320 219 S C -1.175 173.464 174.600 0.065 0.000 1.097 219 S CA -0.467 57.757 58.200 0.039 0.000 1.092 219 S CB 0.353 63.565 63.200 0.019 0.000 0.988 219 S HN 0.634 nan 8.310 nan 0.000 0.470 220 Y N 5.170 125.457 120.300 -0.021 0.000 2.320 220 Y HA 0.495 5.046 4.550 0.002 0.000 0.334 220 Y C -0.278 175.630 175.900 0.014 0.000 1.055 220 Y CA -0.443 57.646 58.100 -0.019 0.000 1.143 220 Y CB 0.850 39.294 38.460 -0.027 0.000 1.193 220 Y HN 0.592 nan 8.280 nan 0.000 0.477 221 Q N 6.480 125.849 119.800 -0.718 0.000 2.309 221 Q HA 0.405 4.746 4.340 0.002 0.000 0.270 221 Q C -0.891 174.729 176.000 -0.633 0.000 1.023 221 Q CA -1.039 54.487 55.803 -0.461 0.000 0.758 221 Q CB 2.459 31.108 28.738 -0.149 0.000 1.247 221 Q HN 0.637 nan 8.270 nan 0.000 0.455 222 V N 2.148 121.764 119.914 -0.497 0.000 3.237 222 V HA -0.051 4.070 4.120 0.002 0.000 0.305 222 V C -0.140 175.883 176.094 -0.118 0.000 1.096 222 V CA 0.311 62.441 62.300 -0.284 0.000 1.130 222 V CB 1.588 33.377 31.823 -0.058 0.000 1.048 222 V HN 0.835 nan 8.190 nan 0.000 0.484 223 Q N 2.127 121.911 119.800 -0.026 0.000 2.331 223 Q HA 0.331 4.672 4.340 0.002 0.000 0.257 223 Q C 0.549 176.565 176.000 0.026 0.000 0.957 223 Q CA 0.497 56.309 55.803 0.015 0.000 0.923 223 Q CB 1.466 30.235 28.738 0.051 0.000 1.212 223 Q HN 0.937 nan 8.270 nan 0.000 0.443 224 T N 0.417 114.994 114.554 0.038 0.000 3.035 224 T HA 0.051 4.402 4.350 0.002 0.000 0.259 224 T C 0.286 175.036 174.700 0.083 0.000 1.078 224 T CA 0.699 62.829 62.100 0.050 0.000 1.132 224 T CB -0.239 68.655 68.868 0.044 0.000 0.900 224 T HN 0.652 nan 8.240 nan 0.000 0.480 225 H N 1.077 120.145 119.070 -0.002 0.000 2.541 225 H HA 0.586 5.143 4.556 0.002 0.000 0.316 225 H C -1.295 174.032 175.328 -0.001 0.000 1.043 225 H CA -0.919 55.127 56.048 -0.003 0.000 1.232 225 H CB 0.976 30.734 29.762 -0.008 0.000 1.406 225 H HN -0.024 nan 8.280 nan 0.000 0.469 226 V N 5.620 125.263 119.914 -0.451 0.000 2.334 226 V HA 0.446 4.567 4.120 0.002 0.000 0.267 226 V C 0.614 176.370 176.094 -0.564 0.000 1.040 226 V CA -0.275 61.803 62.300 -0.369 0.000 0.866 226 V CB 0.285 31.998 31.823 -0.183 0.000 1.019 226 V HN 1.048 nan 8.190 nan 0.000 0.468 227 A N 4.890 127.436 122.820 -0.457 0.000 2.425 227 A HA 0.686 5.007 4.320 0.002 0.000 0.242 227 A C 0.521 178.015 177.584 -0.149 0.000 1.077 227 A CA 0.286 52.167 52.037 -0.259 0.000 0.781 227 A CB 0.463 19.422 19.000 -0.069 0.000 1.020 227 A HN 1.151 nan 8.150 nan 0.000 0.494 228 S N -0.067 115.583 115.700 -0.083 0.000 2.564 228 S HA 0.391 4.862 4.470 0.002 0.000 0.274 228 S C 0.049 174.631 174.600 -0.030 0.000 1.124 228 S CA -0.496 57.669 58.200 -0.059 0.000 0.869 228 S CB 1.584 64.751 63.200 -0.055 0.000 1.105 228 S HN 0.596 nan 8.310 nan 0.000 0.472 229 D N 1.343 121.725 120.400 -0.031 0.000 2.144 229 D HA -0.054 4.587 4.640 0.002 0.000 0.199 229 D C 2.088 178.380 176.300 -0.013 0.000 0.984 229 D CA 1.579 55.566 54.000 -0.022 0.000 0.834 229 D CB -0.208 40.578 40.800 -0.024 0.000 0.955 229 D HN 0.734 nan 8.370 nan 0.000 0.465 230 A N 0.957 123.770 122.820 -0.013 0.000 1.972 230 A HA -0.027 4.295 4.320 0.002 0.000 0.219 230 A C 2.198 179.783 177.584 0.001 0.000 1.169 230 A CA 1.740 53.774 52.037 -0.006 0.000 0.635 230 A CB -0.262 18.734 19.000 -0.007 0.000 0.810 230 A HN 0.237 nan 8.150 nan 0.000 0.446 231 A N -1.865 120.958 122.820 0.005 0.000 2.169 231 A HA 0.420 4.741 4.320 0.002 0.000 0.212 231 A C 1.654 179.250 177.584 0.019 0.000 1.153 231 A CA 1.173 53.222 52.037 0.019 0.000 0.756 231 A CB -0.705 18.318 19.000 0.039 0.000 0.813 231 A HN 1.900 nan 8.150 nan 0.000 0.471 232 G N -0.274 108.532 108.800 0.010 0.000 2.203 232 G HA2 -0.163 3.798 3.960 0.002 0.000 0.231 232 G HA3 -0.163 3.798 3.960 0.002 0.000 0.231 232 G C -0.348 174.559 174.900 0.012 0.000 1.058 232 G CA 0.227 45.331 45.100 0.008 0.000 0.781 232 G HN 0.593 nan 8.290 nan 0.000 0.496 233 E N -0.394 119.814 120.200 0.014 0.000 2.232 233 E HA 0.472 4.823 4.350 0.002 0.000 0.264 233 E C -0.655 175.946 176.600 0.001 0.000 0.973 233 E CA -0.999 55.414 56.400 0.022 0.000 0.849 233 E CB 1.215 30.945 29.700 0.050 0.000 1.198 233 E HN 0.123 nan 8.360 nan 0.000 0.407 234 D N 0.564 120.966 120.400 0.003 0.000 2.343 234 D HA 0.023 4.664 4.640 0.002 0.000 0.255 234 D C 0.384 176.657 176.300 -0.044 0.000 1.187 234 D CA 0.047 54.035 54.000 -0.020 0.000 0.875 234 D CB 0.888 41.690 40.800 0.004 0.000 1.136 234 D HN 0.458 nan 8.370 nan 0.000 0.469 235 T N 0.623 115.126 114.554 -0.084 0.000 3.054 235 T HA 0.330 4.682 4.350 0.002 0.000 0.255 235 T C 1.585 176.180 174.700 -0.175 0.000 1.035 235 T CA 0.226 62.263 62.100 -0.105 0.000 0.941 235 T CB 0.345 69.160 68.868 -0.089 0.000 1.026 235 T HN 0.259 nan 8.240 nan 0.000 0.533 236 A N 1.851 124.510 122.820 -0.268 0.000 1.969 236 A HA -0.039 4.282 4.320 0.002 0.000 0.218 236 A C 1.636 178.880 177.584 -0.567 0.000 1.169 236 A CA 0.862 52.615 52.037 -0.473 0.000 0.635 236 A CB -0.524 18.066 19.000 -0.684 0.000 0.810 236 A HN 0.700 nan 8.150 nan 0.000 0.445 237 H N -0.855 118.165 119.070 -0.084 0.000 2.467 237 H HA 0.288 4.845 4.556 0.002 0.000 0.275 237 H C -0.068 175.086 175.328 -0.291 0.000 1.131 237 H CA -0.322 55.660 56.048 -0.111 0.000 0.989 237 H CB -0.122 29.647 29.762 0.013 0.000 1.696 237 H HN 0.553 nan 8.280 nan 0.000 0.574 238 Q N 0.841 120.458 119.800 -0.305 0.000 2.256 238 Q HA 0.203 4.544 4.340 0.002 0.000 0.232 238 Q C -0.374 175.190 176.000 -0.726 0.000 0.965 238 Q CA -0.288 55.307 55.803 -0.347 0.000 0.908 238 Q CB 1.185 29.820 28.738 -0.171 0.000 1.209 238 Q HN 0.468 nan 8.270 nan 0.000 0.489 239 H N 2.286 121.394 119.070 0.063 0.000 3.021 239 H HA 0.154 4.711 4.556 0.002 0.000 0.293 239 H C 0.420 175.788 175.328 0.067 0.000 1.244 239 H CA -0.008 56.089 56.048 0.081 0.000 1.596 239 H CB 0.289 30.125 29.762 0.122 0.000 1.720 239 H HN 0.671 nan 8.280 nan 0.000 0.537 240 I N -1.300 119.324 120.570 0.090 0.000 3.428 240 I HA 0.065 4.236 4.170 0.002 0.000 0.286 240 I C 1.562 177.738 176.117 0.098 0.000 1.287 240 I CA 0.736 62.075 61.300 0.064 0.000 1.396 240 I CB 0.198 38.208 38.000 0.017 0.000 1.062 240 I HN -0.059 nan 8.210 nan 0.000 0.471 241 K N 1.660 122.144 120.400 0.140 0.000 2.404 241 K HA 0.403 4.724 4.320 0.002 0.000 0.194 241 K C 0.627 177.370 176.600 0.238 0.000 1.023 241 K CA 0.674 57.063 56.287 0.170 0.000 1.094 241 K CB 0.216 32.812 32.500 0.159 0.000 0.841 241 K HN 0.651 nan 8.250 nan 0.000 0.523 242 G N -0.787 108.135 108.800 0.203 0.000 2.352 242 G HA2 -0.119 3.842 3.960 0.002 0.000 0.324 242 G HA3 -0.119 3.842 3.960 0.002 0.000 0.324 242 G C -1.751 173.260 174.900 0.185 0.000 1.249 242 G CA -0.541 44.645 45.100 0.143 0.000 1.053 242 G HN 0.271 nan 8.290 nan 0.000 0.492 243 H N -0.687 118.348 119.070 -0.059 0.000 2.930 243 H HA 0.655 5.212 4.556 0.002 0.000 0.371 243 H C -1.049 174.266 175.328 -0.022 0.000 1.169 243 H CA -0.677 55.344 56.048 -0.044 0.000 1.157 243 H CB 1.690 31.415 29.762 -0.061 0.000 1.789 243 H HN 0.509 nan 8.280 nan 0.000 0.547 244 L N 2.759 123.594 121.223 -0.648 0.000 2.322 244 L HA 0.273 4.614 4.340 0.002 0.000 0.281 244 L C 0.090 176.714 176.870 -0.409 0.000 1.014 244 L CA -0.612 54.023 54.840 -0.342 0.000 0.815 244 L CB 1.892 43.848 42.059 -0.172 0.000 1.247 244 L HN 0.382 nan 8.230 nan 0.000 0.421 245 S N 4.525 120.141 115.700 -0.140 0.000 2.530 245 S HA 0.627 5.099 4.470 0.002 0.000 0.322 245 S C -0.619 173.961 174.600 -0.033 0.000 1.085 245 S CA -0.610 57.559 58.200 -0.051 0.000 1.096 245 S CB 0.381 63.604 63.200 0.039 0.000 0.988 245 S HN 0.425 nan 8.310 nan 0.000 0.466 246 L N 4.203 125.406 121.223 -0.033 0.000 2.307 246 L HA 0.487 4.828 4.340 0.002 0.000 0.282 246 L C 0.215 177.078 176.870 -0.011 0.000 1.051 246 L CA -0.713 54.115 54.840 -0.021 0.000 0.804 246 L CB 1.674 43.721 42.059 -0.019 0.000 1.197 246 L HN 0.463 nan 8.230 nan 0.000 0.431 247 T N 4.337 118.886 114.554 -0.008 0.000 2.733 247 T HA 0.492 4.843 4.350 0.002 0.000 0.294 247 T C 0.252 174.948 174.700 -0.007 0.000 0.956 247 T CA -0.443 61.653 62.100 -0.007 0.000 0.987 247 T CB 0.580 69.446 68.868 -0.005 0.000 0.920 247 T HN 0.281 nan 8.240 nan 0.000 0.470 248 L N 2.095 123.314 121.223 -0.008 0.000 2.454 248 L HA 0.317 4.658 4.340 0.002 0.000 0.256 248 L C 1.912 178.777 176.870 -0.008 0.000 1.136 248 L CA -0.703 54.132 54.840 -0.008 0.000 0.804 248 L CB 0.580 42.634 42.059 -0.007 0.000 1.181 248 L HN 0.706 nan 8.230 nan 0.000 0.469 249 S N -0.644 115.051 115.700 -0.009 0.000 2.515 249 S HA -0.105 4.367 4.470 0.002 0.000 0.231 249 S C 1.021 175.616 174.600 -0.009 0.000 0.987 249 S CA 0.646 58.840 58.200 -0.009 0.000 0.936 249 S CB -0.545 62.649 63.200 -0.009 0.000 0.766 249 S HN 0.832 nan 8.310 nan 0.000 0.528 250 N N 1.052 119.747 118.700 -0.009 0.000 2.314 250 N HA 0.262 5.003 4.740 0.002 0.000 0.200 250 N C 1.201 176.706 175.510 -0.008 0.000 1.135 250 N CA 0.429 53.474 53.050 -0.009 0.000 0.835 250 N CB -0.433 38.047 38.487 -0.010 0.000 0.989 250 N HN 0.483 nan 8.380 nan 0.000 0.478 251 G N -0.255 108.541 108.800 -0.008 0.000 2.212 251 G HA2 -0.356 3.605 3.960 0.002 0.000 0.266 251 G HA3 -0.356 3.605 3.960 0.002 0.000 0.266 251 G C -0.154 174.741 174.900 -0.008 0.000 0.978 251 G CA 0.468 45.564 45.100 -0.007 0.000 0.632 251 G HN 0.543 nan 8.290 nan 0.000 0.537 252 E N -0.313 119.882 120.200 -0.009 0.000 2.422 252 E HA 0.458 4.809 4.350 0.002 0.000 0.260 252 E C 0.332 176.927 176.600 -0.010 0.000 1.108 252 E CA 0.014 56.408 56.400 -0.010 0.000 0.943 252 E CB 0.516 30.209 29.700 -0.011 0.000 0.961 252 E HN 0.375 nan 8.360 nan 0.000 0.443 253 L N 2.162 123.378 121.223 -0.011 0.000 2.317 253 L HA 0.436 4.777 4.340 0.002 0.000 0.281 253 L C -0.533 176.326 176.870 -0.018 0.000 1.024 253 L CA -0.355 54.478 54.840 -0.010 0.000 0.810 253 L CB 0.811 42.866 42.059 -0.005 0.000 1.240 253 L HN 0.294 nan 8.230 nan 0.000 0.427 254 L N 2.657 123.867 121.223 -0.022 0.000 2.349 254 L HA 0.475 4.817 4.340 0.002 0.000 0.278 254 L C -0.802 176.038 176.870 -0.051 0.000 0.996 254 L CA -0.568 54.247 54.840 -0.042 0.000 0.825 254 L CB 2.079 44.124 42.059 -0.023 0.000 1.243 254 L HN 0.570 nan 8.230 nan 0.000 0.412 255 E N 1.832 121.993 120.200 -0.065 0.000 2.156 255 E HA 0.550 4.902 4.350 0.002 0.000 0.279 255 E C -0.754 175.786 176.600 -0.099 0.000 0.965 255 E CA -0.004 56.390 56.400 -0.011 0.000 0.789 255 E CB 2.067 31.897 29.700 0.216 0.000 1.098 255 E HN 0.360 nan 8.360 nan 0.000 0.397 256 T N 1.355 115.797 114.554 -0.187 0.000 2.843 256 T HA 0.277 4.628 4.350 0.002 0.000 0.302 256 T C -0.714 173.893 174.700 -0.154 0.000 1.232 256 T CA -0.633 61.462 62.100 -0.007 0.000 1.009 256 T CB 0.880 69.840 68.868 0.153 0.000 1.254 256 T HN 0.346 nan 8.240 nan 0.000 0.504 257 D N 1.100 121.473 120.400 -0.044 0.000 2.407 257 D HA 0.243 4.884 4.640 0.002 0.000 0.208 257 D C -0.079 176.213 176.300 -0.014 0.000 1.083 257 D CA 0.102 54.048 54.000 -0.090 0.000 0.844 257 D CB 1.053 41.760 40.800 -0.155 0.000 0.967 257 D HN 0.203 nan 8.370 nan 0.000 0.506 258 L N 0.816 122.036 121.223 -0.004 0.000 2.505 258 L HA 0.452 4.794 4.340 0.002 0.000 0.259 258 L C -2.290 174.571 176.870 -0.015 0.000 0.952 258 L CA -1.000 53.842 54.840 0.004 0.000 0.840 258 L CB 2.511 44.590 42.059 0.033 0.000 1.358 258 L HN -0.219 nan 8.230 nan 0.000 0.409 259 L N 5.387 126.586 121.223 -0.039 0.000 2.349 259 L HA 0.688 5.029 4.340 0.002 0.000 0.278 259 L C -1.428 175.422 176.870 -0.034 0.000 0.996 259 L CA -0.258 54.557 54.840 -0.042 0.000 0.825 259 L CB 1.446 43.467 42.059 -0.062 0.000 1.243 259 L HN 0.457 nan 8.230 nan 0.000 0.412 260 I N 6.183 126.744 120.570 -0.015 0.000 2.321 260 I HA 0.356 4.527 4.170 0.002 0.000 0.291 260 I C -0.301 175.803 176.117 -0.022 0.000 0.998 260 I CA -0.528 60.770 61.300 -0.004 0.000 1.227 260 I CB 1.610 39.608 38.000 -0.003 0.000 1.368 260 I HN 0.573 nan 8.210 nan 0.000 0.466 261 M N 6.009 125.596 119.600 -0.021 0.000 2.063 261 M HA 0.386 4.867 4.480 0.002 0.000 0.348 261 M C 0.174 176.450 176.300 -0.041 0.000 1.180 261 M CA -0.337 54.944 55.300 -0.032 0.000 1.059 261 M CB 1.016 33.597 32.600 -0.031 0.000 1.544 261 M HN 0.630 nan 8.290 nan 0.000 0.447 262 A N 4.704 127.491 122.820 -0.055 0.000 3.214 262 A HA 0.511 4.832 4.320 0.002 0.000 0.304 262 A C 0.555 178.084 177.584 -0.091 0.000 0.969 262 A CA -0.465 51.519 52.037 -0.088 0.000 0.986 262 A CB -0.563 18.374 19.000 -0.106 0.000 1.073 262 A HN 0.904 nan 8.150 nan 0.000 0.487 263 I N -3.108 117.419 120.570 -0.070 0.000 3.889 263 I HA 0.635 4.806 4.170 0.002 0.000 0.332 263 I C 0.643 176.724 176.117 -0.059 0.000 1.493 263 I CA 0.231 61.496 61.300 -0.058 0.000 1.158 263 I CB 0.138 38.115 38.000 -0.039 0.000 1.117 263 I HN 0.543 nan 8.210 nan 0.000 0.411 264 G N 0.905 109.656 108.800 -0.082 0.000 2.462 264 G HA2 0.194 4.156 3.960 0.002 0.000 0.685 264 G HA3 0.194 4.156 3.960 0.002 0.000 0.685 264 G C -0.904 173.966 174.900 -0.050 0.000 1.295 264 G CA -0.497 44.559 45.100 -0.073 0.000 0.941 264 G HN 0.816 nan 8.290 nan 0.000 0.554 265 V N -2.865 117.032 119.914 -0.028 0.000 3.001 265 V HA 0.971 5.092 4.120 0.002 0.000 0.314 265 V C -0.025 176.069 176.094 -0.000 0.000 1.099 265 V CA -0.863 61.430 62.300 -0.011 0.000 0.989 265 V CB 2.003 33.827 31.823 0.002 0.000 1.040 265 V HN 1.311 nan 8.190 nan 0.000 0.434 266 R N 2.202 122.703 120.500 0.001 0.000 2.561 266 R HA 0.593 4.934 4.340 0.002 0.000 0.297 266 R C -2.957 173.345 176.300 0.004 0.000 0.969 266 R CA -2.043 54.058 56.100 0.001 0.000 0.879 266 R CB 2.439 32.738 30.300 -0.003 0.000 1.178 266 R HN 0.599 nan 8.270 nan 0.000 0.445 267 P HA -0.114 nan 4.420 nan 0.000 0.261 267 P C -0.964 176.335 177.300 -0.002 0.000 1.173 267 P CA 0.472 63.573 63.100 0.001 0.000 0.760 267 P CB 0.475 32.173 31.700 -0.002 0.000 0.783 268 E N 2.387 122.587 120.200 -0.000 0.000 2.081 268 E HA 0.015 4.367 4.350 0.002 0.000 0.270 268 E C 0.856 177.450 176.600 -0.011 0.000 1.180 268 E CA 0.610 57.008 56.400 -0.003 0.000 0.926 268 E CB -0.038 29.663 29.700 0.002 0.000 1.035 268 E HN 0.475 nan 8.360 nan 0.000 0.418 269 T N -0.786 113.760 114.554 -0.013 0.000 3.040 269 T HA -0.008 4.343 4.350 0.002 0.000 0.266 269 T C 1.435 176.123 174.700 -0.021 0.000 1.005 269 T CA -0.265 61.825 62.100 -0.017 0.000 0.906 269 T CB 0.403 69.261 68.868 -0.015 0.000 1.082 269 T HN 0.085 nan 8.240 nan 0.000 0.531 270 Q N 0.995 120.783 119.800 -0.021 0.000 2.050 270 Q HA 0.047 4.388 4.340 0.002 0.000 0.202 270 Q C 1.946 177.928 176.000 -0.029 0.000 0.980 270 Q CA 1.285 57.074 55.803 -0.023 0.000 0.840 270 Q CB -0.772 27.952 28.738 -0.024 0.000 0.898 270 Q HN 0.386 nan 8.270 nan 0.000 0.424 271 L N 0.036 121.238 121.223 -0.034 0.000 2.021 271 L HA -0.220 4.121 4.340 0.002 0.000 0.215 271 L C 2.180 179.027 176.870 -0.039 0.000 1.074 271 L CA 2.338 57.152 54.840 -0.043 0.000 0.760 271 L CB -1.396 40.632 42.059 -0.052 0.000 0.889 271 L HN 0.348 nan 8.230 nan 0.000 0.433 272 A N -1.094 121.705 122.820 -0.035 0.000 1.873 272 A HA -0.189 4.132 4.320 0.002 0.000 0.215 272 A C 2.404 179.971 177.584 -0.027 0.000 1.186 272 A CA 1.484 53.501 52.037 -0.033 0.000 0.616 272 A CB -0.415 18.565 19.000 -0.033 0.000 0.823 272 A HN 0.406 nan 8.150 nan 0.000 0.442 273 R N -0.182 120.304 120.500 -0.025 0.000 2.073 273 R HA -0.123 4.218 4.340 0.002 0.000 0.234 273 R C 1.496 177.784 176.300 -0.021 0.000 1.134 273 R CA 1.536 57.624 56.100 -0.021 0.000 0.952 273 R CB -0.462 29.827 30.300 -0.019 0.000 0.850 273 R HN 0.443 nan 8.270 nan 0.000 0.433 274 D N 0.367 120.753 120.400 -0.023 0.000 2.219 274 D HA -0.080 4.561 4.640 0.002 0.000 0.205 274 D C 1.493 177.781 176.300 -0.020 0.000 0.970 274 D CA 1.219 55.206 54.000 -0.022 0.000 0.851 274 D CB -0.031 40.754 40.800 -0.026 0.000 0.943 274 D HN 0.279 nan 8.370 nan 0.000 0.488 275 A N -0.346 122.461 122.820 -0.020 0.000 2.178 275 A HA 0.414 4.735 4.320 0.002 0.000 0.211 275 A C 1.733 179.309 177.584 -0.012 0.000 1.157 275 A CA 1.015 53.043 52.037 -0.015 0.000 0.780 275 A CB -0.031 18.959 19.000 -0.016 0.000 0.828 275 A HN 0.228 nan 8.150 nan 0.000 0.476 276 G N -0.950 107.840 108.800 -0.016 0.000 2.132 276 G HA2 -0.178 3.783 3.960 0.002 0.000 0.228 276 G HA3 -0.178 3.783 3.960 0.002 0.000 0.228 276 G C 0.002 174.891 174.900 -0.018 0.000 1.000 276 G CA 0.160 45.251 45.100 -0.015 0.000 0.693 276 G HN 0.397 nan 8.290 nan 0.000 0.515 277 L N 0.496 121.705 121.223 -0.023 0.000 2.417 277 L HA 0.607 4.948 4.340 0.002 0.000 0.268 277 L C 1.356 178.211 176.870 -0.026 0.000 1.158 277 L CA -0.255 54.568 54.840 -0.028 0.000 0.819 277 L CB 1.011 43.049 42.059 -0.036 0.000 1.112 277 L HN 0.374 nan 8.230 nan 0.000 0.458 278 A N 3.981 126.784 122.820 -0.028 0.000 2.477 278 A HA 0.461 4.783 4.320 0.002 0.000 0.246 278 A C -0.378 177.192 177.584 -0.023 0.000 1.078 278 A CA 0.113 52.136 52.037 -0.024 0.000 0.770 278 A CB -0.088 18.897 19.000 -0.024 0.000 1.011 278 A HN 0.590 nan 8.150 nan 0.000 0.494 279 I N 1.503 122.062 120.570 -0.018 0.000 2.509 279 I HA 0.478 4.649 4.170 0.002 0.000 0.293 279 I C 1.055 177.164 176.117 -0.013 0.000 1.020 279 I CA -0.264 61.027 61.300 -0.016 0.000 1.088 279 I CB 2.249 40.240 38.000 -0.015 0.000 1.267 279 I HN 0.790 nan 8.210 nan 0.000 0.430 280 G N 3.271 112.065 108.800 -0.011 0.000 2.588 280 G HA2 0.176 4.138 3.960 0.002 0.000 0.278 280 G HA3 0.176 4.138 3.960 0.002 0.000 0.278 280 G C 0.529 175.425 174.900 -0.006 0.000 1.307 280 G CA -0.233 44.862 45.100 -0.008 0.000 1.016 280 G HN 0.691 nan 8.290 nan 0.000 0.503 281 E N -0.454 119.743 120.200 -0.005 0.000 2.371 281 E HA -0.011 4.340 4.350 0.002 0.000 0.194 281 E C 2.198 178.796 176.600 -0.004 0.000 1.012 281 E CA 0.193 56.590 56.400 -0.005 0.000 0.860 281 E CB 0.088 29.786 29.700 -0.004 0.000 0.811 281 E HN 0.392 nan 8.360 nan 0.000 0.502 282 L N 0.137 121.359 121.223 -0.002 0.000 2.599 282 L HA 0.171 4.512 4.340 0.002 0.000 0.230 282 L C 1.366 178.234 176.870 -0.002 0.000 1.141 282 L CA 0.455 55.294 54.840 -0.001 0.000 0.877 282 L CB -0.319 41.741 42.059 0.002 0.000 1.009 282 L HN 0.209 nan 8.230 nan 0.000 0.447 283 G N 0.096 108.893 108.800 -0.005 0.000 2.159 283 G HA2 -0.219 3.742 3.960 0.002 0.000 0.256 283 G HA3 -0.219 3.742 3.960 0.002 0.000 0.256 283 G C 0.476 175.372 174.900 -0.007 0.000 0.977 283 G CA -0.099 44.998 45.100 -0.006 0.000 0.652 283 G HN 0.534 nan 8.290 nan 0.000 0.531 284 G N -0.637 108.159 108.800 -0.006 0.000 2.437 284 G HA2 0.639 4.600 3.960 0.002 0.000 0.319 284 G HA3 0.639 4.600 3.960 0.002 0.000 0.319 284 G C 0.322 175.213 174.900 -0.013 0.000 1.158 284 G CA -0.909 44.186 45.100 -0.009 0.000 0.899 284 G HN 0.632 nan 8.290 nan 0.000 0.502 285 I N 0.423 120.983 120.570 -0.018 0.000 2.752 285 I HA -0.009 4.162 4.170 0.002 0.000 0.289 285 I C 0.935 177.038 176.117 -0.023 0.000 1.197 285 I CA 0.523 61.809 61.300 -0.023 0.000 1.432 285 I CB 0.638 38.621 38.000 -0.028 0.000 1.359 285 I HN 0.283 nan 8.210 nan 0.000 0.571 286 K N 6.961 127.347 120.400 -0.024 0.000 2.276 286 K HA 0.446 4.768 4.320 0.002 0.000 0.285 286 K C -0.732 175.850 176.600 -0.029 0.000 1.062 286 K CA -0.570 55.705 56.287 -0.021 0.000 0.918 286 K CB 0.729 33.217 32.500 -0.018 0.000 1.055 286 K HN 0.503 nan 8.250 nan 0.000 0.477 287 V N 1.294 121.193 119.914 -0.024 0.000 2.881 287 V HA 0.494 4.615 4.120 0.002 0.000 0.316 287 V C -0.196 175.892 176.094 -0.010 0.000 1.070 287 V CA -1.227 61.056 62.300 -0.028 0.000 0.976 287 V CB 1.486 33.292 31.823 -0.028 0.000 1.038 287 V HN 0.922 nan 8.190 nan 0.000 0.446 288 N N 2.182 120.875 118.700 -0.013 0.000 2.366 288 N HA 0.439 5.180 4.740 0.002 0.000 0.277 288 N C 0.941 176.482 175.510 0.052 0.000 1.275 288 N CA -0.016 53.043 53.050 0.015 0.000 0.964 288 N CB 0.554 39.044 38.487 0.004 0.000 1.167 288 N HN 0.952 nan 8.380 nan 0.000 0.568 289 A N -0.728 122.139 122.820 0.079 0.000 2.172 289 A HA -0.002 4.319 4.320 0.002 0.000 0.216 289 A C 1.773 179.445 177.584 0.146 0.000 1.154 289 A CA 0.825 52.943 52.037 0.135 0.000 0.701 289 A CB -0.807 18.268 19.000 0.124 0.000 0.789 289 A HN 0.690 nan 8.150 nan 0.000 0.465 290 M N -1.095 118.576 119.600 0.118 0.000 2.563 290 M HA 0.134 4.615 4.480 0.002 0.000 0.231 290 M C 0.008 176.440 176.300 0.221 0.000 1.136 290 M CA 0.150 55.547 55.300 0.163 0.000 1.026 290 M CB 0.162 32.854 32.600 0.153 0.000 1.597 290 M HN 0.261 nan 8.290 nan 0.000 0.495 291 M N 0.016 119.699 119.600 0.138 0.000 2.921 291 M HA -0.199 4.283 4.480 0.002 0.000 0.206 291 M C 0.125 176.472 176.300 0.078 0.000 0.574 291 M CA 1.019 56.392 55.300 0.121 0.000 0.746 291 M CB -2.792 29.900 32.600 0.153 0.000 2.693 291 M HN 0.566 nan 8.290 nan 0.000 0.439 292 Q N 1.092 120.836 119.800 -0.093 0.000 2.278 292 Q HA 0.566 4.907 4.340 0.002 0.000 0.257 292 Q C 0.608 176.471 176.000 -0.229 0.000 0.928 292 Q CA 0.252 55.808 55.803 -0.411 0.000 0.932 292 Q CB 1.808 30.166 28.738 -0.633 0.000 1.221 292 Q HN 0.422 nan 8.270 nan 0.000 0.434 293 T N 0.585 115.008 114.554 -0.219 0.000 2.750 293 T HA 0.002 4.353 4.350 0.002 0.000 0.351 293 T C 1.303 175.933 174.700 -0.117 0.000 1.082 293 T CA 0.267 62.289 62.100 -0.129 0.000 1.022 293 T CB 0.040 68.845 68.868 -0.106 0.000 1.249 293 T HN 0.763 nan 8.240 nan 0.000 0.520 294 S N -1.092 114.561 115.700 -0.079 0.000 2.555 294 S HA 0.038 4.510 4.470 0.002 0.000 0.230 294 S C 0.465 175.027 174.600 -0.062 0.000 0.978 294 S CA 0.172 58.335 58.200 -0.062 0.000 0.934 294 S CB -0.379 62.796 63.200 -0.041 0.000 0.766 294 S HN 0.806 nan 8.310 nan 0.000 0.533 295 D N 2.042 122.397 120.400 -0.075 0.000 2.392 295 D HA 0.342 4.983 4.640 0.002 0.000 0.228 295 D C -2.237 174.000 176.300 -0.104 0.000 1.074 295 D CA -2.376 51.589 54.000 -0.060 0.000 0.838 295 D CB 1.954 42.737 40.800 -0.029 0.000 1.067 295 D HN -0.073 nan 8.370 nan 0.000 0.511 296 P HA -0.049 nan 4.420 nan 0.000 0.221 296 P C 0.722 177.933 177.300 -0.147 0.000 1.145 296 P CA 0.723 63.741 63.100 -0.137 0.000 0.795 296 P CB 0.320 31.981 31.700 -0.065 0.000 0.775 297 A N -1.293 121.502 122.820 -0.042 0.000 2.218 297 A HA 0.110 4.431 4.320 0.002 0.000 0.209 297 A C 0.948 178.548 177.584 0.027 0.000 1.168 297 A CA 0.326 52.399 52.037 0.060 0.000 0.804 297 A CB -0.606 18.504 19.000 0.182 0.000 0.834 297 A HN 0.134 nan 8.150 nan 0.000 0.482 298 I N -0.324 120.176 120.570 -0.116 0.000 2.406 298 I HA 0.410 4.581 4.170 0.002 0.000 0.290 298 I C -1.083 174.887 176.117 -0.245 0.000 0.999 298 I CA -0.736 60.484 61.300 -0.134 0.000 1.124 298 I CB 1.242 39.171 38.000 -0.119 0.000 1.289 298 I HN 0.100 nan 8.210 nan 0.000 0.441 299 Y N 4.012 124.265 120.300 -0.078 0.000 2.496 299 Y HA 0.793 5.344 4.550 0.002 0.000 0.331 299 Y C 0.273 176.132 175.900 -0.068 0.000 1.140 299 Y CA -0.673 57.391 58.100 -0.061 0.000 1.166 299 Y CB 2.121 40.548 38.460 -0.056 0.000 1.249 299 Y HN 0.617 nan 8.280 nan 0.000 0.479 300 A N 1.408 124.278 122.820 0.083 0.000 2.517 300 A HA 0.796 5.117 4.320 0.002 0.000 0.297 300 A C -1.463 176.123 177.584 0.003 0.000 1.050 300 A CA -0.515 51.533 52.037 0.019 0.000 0.694 300 A CB 0.958 19.945 19.000 -0.020 0.000 1.277 300 A HN 0.928 nan 8.150 nan 0.000 0.400 301 V N -0.708 119.194 119.914 -0.020 0.000 3.182 301 V HA 1.024 5.145 4.120 0.002 0.000 0.308 301 V C 0.574 176.633 176.094 -0.058 0.000 1.240 301 V CA 0.202 62.468 62.300 -0.057 0.000 1.063 301 V CB 0.877 32.666 31.823 -0.057 0.000 1.076 301 V HN 2.955 nan 8.190 nan 0.000 0.446 302 G N 1.224 109.975 108.800 -0.081 0.000 2.512 302 G HA2 -0.199 3.763 3.960 0.002 0.000 0.240 302 G HA3 -0.199 3.763 3.960 0.002 0.000 0.240 302 G C 0.025 174.901 174.900 -0.039 0.000 1.246 302 G CA 0.667 45.732 45.100 -0.058 0.000 0.919 302 G HN 1.062 nan 8.290 nan 0.000 0.577 303 D N 0.773 121.163 120.400 -0.017 0.000 2.310 303 D HA 0.215 4.856 4.640 0.002 0.000 0.212 303 D C 2.546 178.845 176.300 -0.002 0.000 0.965 303 D CA 1.786 55.787 54.000 0.001 0.000 0.879 303 D CB -0.455 40.356 40.800 0.018 0.000 0.921 303 D HN 0.881 nan 8.370 nan 0.000 0.510 304 A N 0.245 123.059 122.820 -0.011 0.000 2.167 304 A HA 0.114 4.435 4.320 0.002 0.000 0.214 304 A C 1.105 178.679 177.584 -0.018 0.000 1.151 304 A CA 0.336 52.366 52.037 -0.012 0.000 0.735 304 A CB -0.130 18.862 19.000 -0.014 0.000 0.802 304 A HN 0.153 nan 8.150 nan 0.000 0.467 305 V N -2.584 117.315 119.914 -0.025 0.000 2.667 305 V HA 0.539 4.660 4.120 0.002 0.000 0.308 305 V C -0.523 175.558 176.094 -0.023 0.000 1.048 305 V CA -1.156 61.126 62.300 -0.030 0.000 0.928 305 V CB 1.530 33.324 31.823 -0.048 0.000 1.004 305 V HN 0.310 nan 8.190 nan 0.000 0.444 306 E N 2.019 122.209 120.200 -0.015 0.000 2.338 306 E HA 0.382 4.734 4.350 0.002 0.000 0.272 306 E C -0.498 176.102 176.600 0.000 0.000 1.029 306 E CA -0.042 56.357 56.400 -0.003 0.000 0.872 306 E CB 1.158 30.858 29.700 0.001 0.000 1.015 306 E HN 0.827 nan 8.360 nan 0.000 0.417 307 E N 1.594 121.807 120.200 0.022 0.000 2.299 307 E HA 0.192 4.543 4.350 0.002 0.000 0.260 307 E C -1.094 175.558 176.600 0.086 0.000 0.944 307 E CA -0.852 55.581 56.400 0.057 0.000 0.815 307 E CB 1.418 31.164 29.700 0.077 0.000 1.252 307 E HN 0.196 nan 8.360 nan 0.000 0.418 308 Q N 1.600 121.480 119.800 0.134 0.000 2.294 308 Q HA 0.102 4.443 4.340 0.002 0.000 0.257 308 Q C -1.257 174.821 176.000 0.129 0.000 0.955 308 Q CA -0.342 55.529 55.803 0.113 0.000 0.936 308 Q CB 0.770 29.579 28.738 0.119 0.000 1.188 308 Q HN 0.306 nan 8.270 nan 0.000 0.420 309 D N 2.864 123.317 120.400 0.089 0.000 2.425 309 D HA -0.106 4.535 4.640 0.002 0.000 0.247 309 D C 0.267 176.634 176.300 0.111 0.000 1.147 309 D CA 0.029 54.091 54.000 0.104 0.000 0.879 309 D CB 0.520 41.358 40.800 0.063 0.000 1.179 309 D HN 0.601 nan 8.370 nan 0.000 0.456 310 F N 3.694 123.662 119.950 0.029 0.000 2.134 310 F HA -0.192 4.336 4.527 0.002 0.000 0.299 310 F C 1.756 177.572 175.800 0.027 0.000 1.097 310 F CA 1.356 59.364 58.000 0.014 0.000 1.264 310 F CB 0.053 39.053 39.000 -0.001 0.000 1.001 310 F HN 0.311 nan 8.300 nan 0.000 0.479 311 V N -0.451 119.516 119.914 0.088 0.000 2.488 311 V HA -0.176 3.945 4.120 0.002 0.000 0.246 311 V C 2.273 178.347 176.094 -0.032 0.000 1.046 311 V CA 2.091 64.413 62.300 0.037 0.000 1.053 311 V CB -0.825 31.106 31.823 0.180 0.000 0.679 311 V HN 0.606 nan 8.190 nan 0.000 0.458 312 T N -3.841 110.699 114.554 -0.023 0.000 2.990 312 T HA 0.338 4.689 4.350 0.002 0.000 0.249 312 T C 1.612 176.288 174.700 -0.040 0.000 1.039 312 T CA 0.989 63.070 62.100 -0.032 0.000 1.036 312 T CB 0.879 69.728 68.868 -0.031 0.000 0.994 312 T HN 0.904 nan 8.240 nan 0.000 0.489 313 G N 1.481 110.257 108.800 -0.041 0.000 2.159 313 G HA2 -0.215 3.746 3.960 0.002 0.000 0.256 313 G HA3 -0.215 3.746 3.960 0.002 0.000 0.256 313 G C -0.023 174.873 174.900 -0.007 0.000 0.977 313 G CA 0.188 45.267 45.100 -0.034 0.000 0.652 313 G HN 0.674 nan 8.290 nan 0.000 0.531 314 Q N -0.038 119.761 119.800 -0.001 0.000 2.199 314 Q HA 0.720 5.061 4.340 0.002 0.000 0.232 314 Q C 0.672 176.682 176.000 0.018 0.000 0.969 314 Q CA 0.013 55.818 55.803 0.004 0.000 0.925 314 Q CB 1.172 29.908 28.738 -0.003 0.000 1.198 314 Q HN 0.839 nan 8.270 nan 0.000 0.494 315 A N 0.541 123.370 122.820 0.015 0.000 2.445 315 A HA 0.427 4.748 4.320 0.002 0.000 0.242 315 A C 0.322 177.919 177.584 0.022 0.000 1.075 315 A CA -0.046 52.003 52.037 0.021 0.000 0.777 315 A CB -0.243 18.765 19.000 0.013 0.000 1.013 315 A HN 0.872 nan 8.150 nan 0.000 0.493 316 C N 0.091 119.409 119.300 0.030 0.000 3.312 316 C HA 0.724 5.185 4.460 0.002 0.000 0.332 316 C C -1.086 173.922 174.990 0.031 0.000 1.340 316 C CA -1.042 57.994 59.018 0.030 0.000 1.265 316 C CB 0.067 27.831 27.740 0.041 0.000 1.563 316 C HN 0.813 nan 8.230 nan 0.000 0.471 317 L N 1.909 123.149 121.223 0.029 0.000 2.325 317 L HA 0.768 5.109 4.340 0.002 0.000 0.281 317 L C -0.787 176.108 176.870 0.041 0.000 1.004 317 L CA -0.479 54.379 54.840 0.030 0.000 0.823 317 L CB 1.847 43.920 42.059 0.024 0.000 1.236 317 L HN 0.673 nan 8.230 nan 0.000 0.415 318 V N 4.325 124.266 119.914 0.044 0.000 2.501 318 V HA 0.249 4.370 4.120 0.002 0.000 0.277 318 V C -2.189 173.937 176.094 0.054 0.000 1.004 318 V CA -0.924 61.409 62.300 0.055 0.000 0.862 318 V CB 1.690 33.547 31.823 0.055 0.000 1.035 318 V HN 0.596 nan 8.190 nan 0.000 0.448 319 P HA 0.390 nan 4.420 nan 0.000 0.231 319 P C -0.635 176.718 177.300 0.089 0.000 1.811 319 P CA 0.130 63.280 63.100 0.084 0.000 1.051 319 P CB 0.286 32.049 31.700 0.105 0.000 1.951 320 L N 0.454 121.696 121.223 0.032 0.000 2.323 320 L HA 0.650 4.991 4.340 0.002 0.000 0.265 320 L C 1.431 178.288 176.870 -0.020 0.000 1.012 320 L CA -0.983 53.849 54.840 -0.015 0.000 0.820 320 L CB 1.848 43.873 42.059 -0.057 0.000 1.334 320 L HN -0.042 nan 8.230 nan 0.000 0.427 321 A N 1.214 124.010 122.820 -0.040 0.000 1.903 321 A HA 0.071 4.392 4.320 0.002 0.000 0.213 321 A C 1.958 179.524 177.584 -0.030 0.000 1.185 321 A CA 1.269 53.284 52.037 -0.037 0.000 0.628 321 A CB -0.862 18.110 19.000 -0.046 0.000 0.830 321 A HN 0.956 nan 8.150 nan 0.000 0.446 322 G N 0.786 109.569 108.800 -0.029 0.000 2.553 322 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 322 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 322 G C -0.232 174.680 174.900 0.020 0.000 1.195 322 G CA 1.525 46.619 45.100 -0.010 0.000 0.779 322 G HN 0.475 nan 8.290 nan 0.000 0.577 323 P HA -0.015 nan 4.420 nan 0.000 0.215 323 P C 2.248 179.541 177.300 -0.011 0.000 1.153 323 P CA 2.008 65.148 63.100 0.068 0.000 0.853 323 P CB -0.207 31.536 31.700 0.071 0.000 0.788 324 A N -0.476 122.325 122.820 -0.031 0.000 1.940 324 A HA -0.241 4.080 4.320 0.002 0.000 0.219 324 A C 2.216 179.775 177.584 -0.041 0.000 1.176 324 A CA 1.750 53.755 52.037 -0.052 0.000 0.631 324 A CB -1.433 17.541 19.000 -0.044 0.000 0.814 324 A HN 0.177 nan 8.150 nan 0.000 0.446 325 N N -0.715 117.970 118.700 -0.024 0.000 2.142 325 N HA -0.097 4.644 4.740 0.002 0.000 0.186 325 N C 1.920 177.427 175.510 -0.005 0.000 1.023 325 N CA 1.109 54.148 53.050 -0.019 0.000 0.852 325 N CB -0.166 38.312 38.487 -0.016 0.000 0.998 325 N HN 0.482 nan 8.380 nan 0.000 0.424 326 R N 0.923 121.436 120.500 0.022 0.000 2.148 326 R HA -0.002 4.339 4.340 0.002 0.000 0.223 326 R C 2.078 178.412 176.300 0.056 0.000 1.088 326 R CA 0.725 56.858 56.100 0.055 0.000 0.985 326 R CB 0.024 30.387 30.300 0.104 0.000 0.880 326 R HN 0.345 nan 8.270 nan 0.000 0.451 327 Q N -0.574 119.223 119.800 -0.006 0.000 2.083 327 Q HA -0.049 4.292 4.340 0.002 0.000 0.198 327 Q C 2.195 178.170 176.000 -0.041 0.000 0.969 327 Q CA 1.374 57.135 55.803 -0.071 0.000 0.838 327 Q CB -0.134 28.476 28.738 -0.213 0.000 0.900 327 Q HN 0.433 nan 8.270 nan 0.000 0.436 328 G N 1.141 109.917 108.800 -0.041 0.000 2.459 328 G HA2 -0.320 3.641 3.960 0.002 0.000 0.217 328 G HA3 -0.320 3.641 3.960 0.002 0.000 0.217 328 G C 1.353 176.231 174.900 -0.037 0.000 1.183 328 G CA 0.838 45.914 45.100 -0.041 0.000 0.776 328 G HN 0.184 nan 8.290 nan 0.000 0.552 329 R N -0.352 120.134 120.500 -0.023 0.000 2.094 329 R HA -0.069 4.273 4.340 0.002 0.000 0.239 329 R C 2.588 178.880 176.300 -0.013 0.000 1.137 329 R CA 1.903 57.991 56.100 -0.020 0.000 0.943 329 R CB -0.408 29.886 30.300 -0.010 0.000 0.850 329 R HN 0.422 nan 8.270 nan 0.000 0.433 330 M N 0.013 119.618 119.600 0.010 0.000 2.149 330 M HA -0.185 4.296 4.480 0.002 0.000 0.261 330 M C 2.073 178.356 176.300 -0.029 0.000 1.064 330 M CA 2.057 57.371 55.300 0.023 0.000 1.102 330 M CB -0.107 32.544 32.600 0.084 0.000 1.369 330 M HN 0.337 nan 8.290 nan 0.000 0.408 331 A N 0.051 122.828 122.820 -0.071 0.000 1.898 331 A HA -0.036 4.285 4.320 0.002 0.000 0.216 331 A C 2.275 179.665 177.584 -0.324 0.000 1.181 331 A CA 1.783 53.686 52.037 -0.224 0.000 0.620 331 A CB -1.069 17.849 19.000 -0.137 0.000 0.819 331 A HN 0.646 nan 8.150 nan 0.000 0.442 332 A N 0.203 122.937 122.820 -0.143 0.000 1.902 332 A HA -0.170 4.151 4.320 0.002 0.000 0.217 332 A C 1.734 179.358 177.584 0.066 0.000 1.181 332 A CA 1.912 53.922 52.037 -0.046 0.000 0.623 332 A CB -0.669 18.341 19.000 0.017 0.000 0.818 332 A HN 0.442 nan 8.150 nan 0.000 0.443 333 D N 0.485 120.905 120.400 0.032 0.000 2.133 333 D HA -0.154 4.487 4.640 0.002 0.000 0.195 333 D C 1.583 177.916 176.300 0.055 0.000 0.997 333 D CA 1.450 55.492 54.000 0.070 0.000 0.840 333 D CB -0.390 40.430 40.800 0.033 0.000 0.947 333 D HN 0.403 nan 8.370 nan 0.000 0.452 334 N N -0.100 118.561 118.700 -0.066 0.000 2.244 334 N HA -0.054 4.687 4.740 0.002 0.000 0.183 334 N C 1.794 177.188 175.510 -0.193 0.000 1.016 334 N CA 0.524 53.515 53.050 -0.099 0.000 0.866 334 N CB -0.214 38.259 38.487 -0.022 0.000 0.980 334 N HN 0.324 nan 8.380 nan 0.000 0.430 335 M N -0.765 118.592 119.600 -0.404 0.000 2.374 335 M HA -0.007 4.474 4.480 0.002 0.000 0.264 335 M C 0.318 176.329 176.300 -0.481 0.000 1.067 335 M CA 1.029 56.063 55.300 -0.444 0.000 1.103 335 M CB -0.174 32.099 32.600 -0.546 0.000 1.402 335 M HN -0.037 nan 8.290 nan 0.000 0.444 336 F N 0.132 120.042 119.950 -0.067 0.000 2.713 336 F HA 0.346 4.874 4.527 0.002 0.000 0.294 336 F C 1.465 177.265 175.800 -0.001 0.000 1.152 336 F CA 0.073 58.060 58.000 -0.022 0.000 1.385 336 F CB -0.360 38.626 39.000 -0.025 0.000 0.981 336 F HN 0.309 nan 8.300 nan 0.000 0.514 337 G N 0.635 109.491 108.800 0.092 0.000 2.143 337 G HA2 -0.338 3.624 3.960 0.002 0.000 0.248 337 G HA3 -0.338 3.624 3.960 0.002 0.000 0.248 337 G C 1.312 176.264 174.900 0.087 0.000 0.991 337 G CA 0.064 45.216 45.100 0.087 0.000 0.689 337 G HN 0.449 nan 8.290 nan 0.000 0.522 338 R N 0.497 121.051 120.500 0.090 0.000 2.275 338 R HA 0.163 4.504 4.340 0.002 0.000 0.199 338 R C 0.934 177.273 176.300 0.066 0.000 0.989 338 R CA 0.535 56.679 56.100 0.073 0.000 1.016 338 R CB -0.170 30.171 30.300 0.067 0.000 0.918 338 R HN 0.678 nan 8.270 nan 0.000 0.473 339 E N 1.415 121.661 120.200 0.077 0.000 2.199 339 E HA -0.220 4.131 4.350 0.002 0.000 0.208 339 E C -0.970 175.674 176.600 0.072 0.000 1.310 339 E CA 0.603 57.051 56.400 0.080 0.000 0.709 339 E CB -1.190 28.550 29.700 0.066 0.000 1.127 339 E HN 0.502 nan 8.360 nan 0.000 0.354 340 E N 0.447 120.693 120.200 0.077 0.000 2.319 340 E HA 0.389 4.740 4.350 0.002 0.000 0.268 340 E C 0.133 176.790 176.600 0.095 0.000 1.050 340 E CA -0.392 56.052 56.400 0.074 0.000 0.878 340 E CB 0.972 30.713 29.700 0.068 0.000 1.066 340 E HN 0.131 nan 8.360 nan 0.000 0.406 341 R N 1.908 122.463 120.500 0.091 0.000 2.439 341 R HA 0.190 4.531 4.340 0.002 0.000 0.310 341 R C -1.041 175.341 176.300 0.136 0.000 0.955 341 R CA -0.802 55.366 56.100 0.114 0.000 0.853 341 R CB 1.071 31.419 30.300 0.081 0.000 1.171 341 R HN 0.521 nan 8.270 nan 0.000 0.449 342 Y N 1.705 122.036 120.300 0.051 0.000 2.597 342 Y HA -0.111 4.440 4.550 0.002 0.000 0.336 342 Y C 0.727 176.666 175.900 0.065 0.000 1.216 342 Y CA 0.697 58.828 58.100 0.053 0.000 1.463 342 Y CB 0.837 39.327 38.460 0.050 0.000 1.303 342 Y HN 0.515 nan 8.280 nan 0.000 0.576 343 Q N 3.787 123.264 119.800 -0.538 0.000 2.189 343 Q HA 0.340 4.681 4.340 0.002 0.000 0.221 343 Q C -0.062 175.831 176.000 -0.179 0.000 0.848 343 Q CA 0.443 56.096 55.803 -0.250 0.000 1.007 343 Q CB 0.418 29.074 28.738 -0.137 0.000 1.116 343 Q HN 0.999 nan 8.270 nan 0.000 0.481 344 G N -0.449 108.189 108.800 -0.270 0.000 2.712 344 G HA2 -0.172 3.790 3.960 0.002 0.000 0.686 344 G HA3 -0.172 3.790 3.960 0.002 0.000 0.686 344 G C -0.527 174.444 174.900 0.119 0.000 1.321 344 G CA -0.571 44.595 45.100 0.111 0.000 0.813 344 G HN 0.081 nan 8.290 nan 0.000 0.599 345 T N 1.355 116.068 114.554 0.265 0.000 2.823 345 T HA 0.562 4.914 4.350 0.002 0.000 0.279 345 T C 1.277 176.073 174.700 0.160 0.000 0.998 345 T CA -0.345 61.882 62.100 0.212 0.000 0.994 345 T CB 1.984 71.003 68.868 0.251 0.000 0.960 345 T HN 0.609 nan 8.240 nan 0.000 0.448 346 Q N 1.350 121.184 119.800 0.056 0.000 2.376 346 Q HA 0.236 4.577 4.340 0.002 0.000 0.206 346 Q C 1.554 177.572 176.000 0.030 0.000 0.921 346 Q CA 0.355 56.173 55.803 0.025 0.000 0.911 346 Q CB 0.340 29.008 28.738 -0.117 0.000 1.032 346 Q HN 1.092 nan 8.270 nan 0.000 0.510 347 G N 1.674 110.491 108.800 0.027 0.000 2.176 347 G HA2 -0.249 3.713 3.960 0.002 0.000 0.252 347 G HA3 -0.249 3.713 3.960 0.002 0.000 0.252 347 G C -0.036 174.854 174.900 -0.016 0.000 1.024 347 G CA 0.297 45.405 45.100 0.013 0.000 0.755 347 G HN 0.264 nan 8.290 nan 0.000 0.507 348 T N 0.811 115.345 114.554 -0.033 0.000 2.831 348 T HA 0.500 4.851 4.350 0.002 0.000 0.291 348 T C 0.600 175.262 174.700 -0.063 0.000 0.981 348 T CA 1.118 63.189 62.100 -0.049 0.000 1.174 348 T CB 1.202 70.033 68.868 -0.061 0.000 0.929 348 T HN 1.651 nan 8.240 nan 0.000 0.532 349 A N 3.785 126.565 122.820 -0.067 0.000 2.556 349 A HA 0.886 5.207 4.320 0.002 0.000 0.294 349 A C -1.126 176.408 177.584 -0.083 0.000 1.091 349 A CA -0.809 51.167 52.037 -0.102 0.000 0.704 349 A CB 1.590 20.532 19.000 -0.097 0.000 1.300 349 A HN 0.837 nan 8.150 nan 0.000 0.406 350 I N 0.033 120.540 120.570 -0.105 0.000 2.841 350 I HA 0.625 4.796 4.170 0.002 0.000 0.298 350 I C -1.556 174.526 176.117 -0.059 0.000 1.304 350 I CA -0.402 60.861 61.300 -0.062 0.000 1.019 350 I CB 1.956 39.925 38.000 -0.052 0.000 1.282 350 I HN 0.966 nan 8.210 nan 0.000 0.432 351 C N 6.919 126.213 119.300 -0.009 0.000 2.686 351 C HA 0.486 4.948 4.460 0.002 0.000 0.318 351 C C -0.737 174.274 174.990 0.035 0.000 1.160 351 C CA -0.747 58.289 59.018 0.030 0.000 1.396 351 C CB 1.535 29.324 27.740 0.082 0.000 1.924 351 C HN 0.910 nan 8.230 nan 0.000 0.471 352 K N 3.798 124.229 120.400 0.052 0.000 2.298 352 K HA 0.577 4.898 4.320 0.002 0.000 0.280 352 K C -0.977 175.620 176.600 -0.004 0.000 1.032 352 K CA -0.132 56.176 56.287 0.034 0.000 0.958 352 K CB 0.746 33.281 32.500 0.058 0.000 0.978 352 K HN 0.612 nan 8.250 nan 0.000 0.472 353 V N 7.445 127.353 119.914 -0.010 0.000 2.380 353 V HA 0.205 4.326 4.120 0.002 0.000 0.268 353 V C -0.354 175.774 176.094 0.056 0.000 1.008 353 V CA -0.580 61.688 62.300 -0.052 0.000 0.823 353 V CB -0.761 31.091 31.823 0.048 0.000 1.053 353 V HN 0.995 nan 8.190 nan 0.000 0.446 354 F N 1.073 121.045 119.950 0.036 0.000 2.271 354 F HA -0.336 4.192 4.527 0.002 0.000 0.306 354 F C 1.670 177.490 175.800 0.034 0.000 1.484 354 F CA 1.979 59.995 58.000 0.026 0.000 1.166 354 F CB -1.065 37.930 39.000 -0.008 0.000 3.762 354 F HN 0.456 nan 8.300 nan 0.000 0.149 355 D N 0.356 120.915 120.400 0.266 0.000 2.347 355 D HA 0.137 4.778 4.640 0.002 0.000 0.213 355 D C 0.641 176.997 176.300 0.093 0.000 0.985 355 D CA 0.594 54.679 54.000 0.141 0.000 0.879 355 D CB -0.083 40.781 40.800 0.107 0.000 0.919 355 D HN -0.060 nan 8.370 nan 0.000 0.526 356 L N 0.504 121.790 121.223 0.104 0.000 2.421 356 L HA 0.475 4.816 4.340 0.002 0.000 0.263 356 L C 0.239 177.130 176.870 0.035 0.000 1.122 356 L CA -1.042 53.831 54.840 0.055 0.000 0.804 356 L CB 1.064 43.162 42.059 0.065 0.000 1.150 356 L HN -0.171 nan 8.230 nan 0.000 0.457 357 A N 2.433 125.259 122.820 0.009 0.000 2.337 357 A HA 0.759 5.080 4.320 0.002 0.000 0.329 357 A C -1.180 176.402 177.584 -0.003 0.000 1.146 357 A CA -0.505 51.535 52.037 0.004 0.000 0.800 357 A CB 1.265 20.263 19.000 -0.004 0.000 1.220 357 A HN 0.381 nan 8.150 nan 0.000 0.472 358 V N 1.882 121.799 119.914 0.004 0.000 2.407 358 V HA 0.708 4.830 4.120 0.002 0.000 0.291 358 V C 0.577 176.668 176.094 -0.005 0.000 1.018 358 V CA 0.018 62.319 62.300 0.001 0.000 0.842 358 V CB 1.296 33.130 31.823 0.017 0.000 0.996 358 V HN 1.215 nan 8.190 nan 0.000 0.426 359 G N 2.847 111.638 108.800 -0.015 0.000 2.533 359 G HA2 0.932 4.893 3.960 0.002 0.000 0.304 359 G HA3 0.932 4.893 3.960 0.002 0.000 0.304 359 G C -0.983 173.898 174.900 -0.032 0.000 1.263 359 G CA -0.248 44.839 45.100 -0.022 0.000 0.964 359 G HN 1.192 nan 8.290 nan 0.000 0.479 360 A N -0.260 122.538 122.820 -0.036 0.000 2.608 360 A HA 0.902 5.223 4.320 0.002 0.000 0.292 360 A C -0.778 176.782 177.584 -0.040 0.000 1.066 360 A CA -0.353 51.656 52.037 -0.047 0.000 0.676 360 A CB 1.819 20.796 19.000 -0.038 0.000 1.277 360 A HN 1.408 nan 8.150 nan 0.000 0.413 361 T N -0.733 113.797 114.554 -0.040 0.000 2.932 361 T HA 0.726 5.077 4.350 0.002 0.000 0.318 361 T C 0.180 174.873 174.700 -0.012 0.000 1.265 361 T CA 1.274 63.356 62.100 -0.030 0.000 1.036 361 T CB 1.054 69.899 68.868 -0.038 0.000 1.209 361 T HN 2.864 nan 8.240 nan 0.000 0.484 362 G N 3.506 112.313 108.800 0.012 0.000 2.568 362 G HA2 -0.067 3.894 3.960 0.002 0.000 0.222 362 G HA3 -0.067 3.894 3.960 0.002 0.000 0.222 362 G C -1.164 173.755 174.900 0.032 0.000 1.321 362 G CA -0.491 44.642 45.100 0.055 0.000 0.893 362 G HN 0.810 nan 8.290 nan 0.000 0.569 363 K N 1.286 121.706 120.400 0.034 0.000 2.098 363 K HA 0.447 4.768 4.320 0.002 0.000 0.261 363 K C 0.413 176.964 176.600 -0.082 0.000 0.987 363 K CA -0.344 55.922 56.287 -0.034 0.000 0.916 363 K CB 1.483 33.938 32.500 -0.075 0.000 1.039 363 K HN 0.853 nan 8.250 nan 0.000 0.455 364 N N -0.653 117.978 118.700 -0.115 0.000 2.485 364 N HA 0.032 4.773 4.740 0.002 0.000 0.280 364 N C 0.654 176.011 175.510 -0.254 0.000 1.205 364 N CA -0.528 52.434 53.050 -0.147 0.000 0.959 364 N CB 0.814 39.248 38.487 -0.090 0.000 1.206 364 N HN 0.633 nan 8.380 nan 0.000 0.545 365 E N -0.001 120.022 120.200 -0.294 0.000 2.160 365 E HA -0.215 4.136 4.350 0.002 0.000 0.195 365 E C 0.881 177.279 176.600 -0.337 0.000 0.991 365 E CA 1.245 57.347 56.400 -0.496 0.000 0.810 365 E CB 0.057 29.547 29.700 -0.349 0.000 0.742 365 E HN 0.601 nan 8.360 nan 0.000 0.466 366 K N 0.109 120.404 120.400 -0.174 0.000 2.026 366 K HA -0.200 4.122 4.320 0.002 0.000 0.208 366 K C 2.370 178.900 176.600 -0.116 0.000 1.048 366 K CA 1.813 58.037 56.287 -0.104 0.000 0.929 366 K CB -0.108 32.360 32.500 -0.053 0.000 0.713 366 K HN 0.166 nan 8.250 nan 0.000 0.439 367 Q N 0.659 120.379 119.800 -0.133 0.000 2.046 367 Q HA -0.093 4.248 4.340 0.002 0.000 0.200 367 Q C 2.219 178.120 176.000 -0.165 0.000 0.975 367 Q CA 1.188 56.918 55.803 -0.122 0.000 0.836 367 Q CB -0.125 28.548 28.738 -0.109 0.000 0.896 367 Q HN 0.252 nan 8.270 nan 0.000 0.428 368 L N 0.594 121.655 121.223 -0.270 0.000 2.012 368 L HA -0.255 4.086 4.340 0.002 0.000 0.210 368 L C 2.330 179.109 176.870 -0.151 0.000 1.073 368 L CA 1.438 56.086 54.840 -0.319 0.000 0.748 368 L CB -0.389 41.311 42.059 -0.599 0.000 0.891 368 L HN 0.142 nan 8.230 nan 0.000 0.431 369 K N -0.382 119.952 120.400 -0.111 0.000 2.002 369 K HA -0.252 4.069 4.320 0.002 0.000 0.209 369 K C 2.196 178.792 176.600 -0.005 0.000 1.048 369 K CA 1.534 57.838 56.287 0.028 0.000 0.930 369 K CB -0.233 32.295 32.500 0.046 0.000 0.714 369 K HN 0.240 nan 8.250 nan 0.000 0.438 370 Q N 0.097 119.876 119.800 -0.035 0.000 2.133 370 Q HA -0.197 4.144 4.340 0.002 0.000 0.208 370 Q C 1.670 177.651 176.000 -0.033 0.000 0.991 370 Q CA 1.847 57.632 55.803 -0.030 0.000 0.867 370 Q CB -0.100 28.616 28.738 -0.037 0.000 0.911 370 Q HN 0.386 nan 8.270 nan 0.000 0.417 371 A N -0.748 122.041 122.820 -0.052 0.000 2.251 371 A HA 0.261 4.582 4.320 0.002 0.000 0.209 371 A C 1.365 178.925 177.584 -0.041 0.000 1.187 371 A CA 0.786 52.791 52.037 -0.053 0.000 0.823 371 A CB -0.333 18.618 19.000 -0.081 0.000 0.846 371 A HN 0.589 nan 8.150 nan 0.000 0.486 372 G N -0.291 108.495 108.800 -0.023 0.000 2.225 372 G HA2 -0.245 3.717 3.960 0.002 0.000 0.267 372 G HA3 -0.245 3.717 3.960 0.002 0.000 0.267 372 G C 0.076 174.972 174.900 -0.007 0.000 1.024 372 G CA 0.443 45.540 45.100 -0.005 0.000 0.784 372 G HN 0.527 nan 8.290 nan 0.000 0.507 373 I N 1.239 121.789 120.570 -0.033 0.000 2.352 373 I HA 0.435 4.606 4.170 0.002 0.000 0.290 373 I C 1.218 177.365 176.117 0.049 0.000 1.036 373 I CA -0.271 60.995 61.300 -0.057 0.000 1.336 373 I CB 1.143 38.991 38.000 -0.254 0.000 1.407 373 I HN 0.319 nan 8.210 nan 0.000 0.497 374 A N 7.898 130.755 122.820 0.060 0.000 2.546 374 A HA 0.396 4.717 4.320 0.002 0.000 0.243 374 A C -0.436 177.250 177.584 0.170 0.000 1.063 374 A CA 0.411 52.471 52.037 0.038 0.000 0.757 374 A CB -0.210 18.800 19.000 0.017 0.000 0.991 374 A HN 0.670 nan 8.150 nan 0.000 0.503 375 F N -0.221 119.731 119.950 0.003 0.000 2.715 375 F HA 0.900 5.428 4.527 0.002 0.000 0.318 375 F C -0.757 174.936 175.800 -0.179 0.000 1.141 375 F CA -1.182 56.839 58.000 0.035 0.000 0.950 375 F CB 1.316 40.328 39.000 0.020 0.000 1.374 375 F HN 0.545 nan 8.300 nan 0.000 0.477 376 E N 0.717 120.712 120.200 -0.341 0.000 2.416 376 E HA 0.612 4.963 4.350 0.002 0.000 0.273 376 E C -1.867 174.452 176.600 -0.467 0.000 0.935 376 E CA -0.856 55.215 56.400 -0.550 0.000 0.784 376 E CB 2.305 31.541 29.700 -0.773 0.000 1.301 376 E HN 0.761 nan 8.360 nan 0.000 0.454 377 K N 0.181 120.488 120.400 -0.154 0.000 2.444 377 K HA 0.840 5.162 4.320 0.002 0.000 0.252 377 K C -1.202 175.520 176.600 0.203 0.000 0.993 377 K CA -1.080 55.208 56.287 0.002 0.000 0.847 377 K CB 2.111 34.520 32.500 -0.152 0.000 1.340 377 K HN 0.201 nan 8.250 nan 0.000 0.446 378 V N 1.119 121.106 119.914 0.121 0.000 2.925 378 V HA 0.427 4.548 4.120 0.002 0.000 0.311 378 V C -1.632 174.334 176.094 -0.214 0.000 1.104 378 V CA -0.830 61.531 62.300 0.101 0.000 0.954 378 V CB 1.742 33.710 31.823 0.241 0.000 1.022 378 V HN 0.719 nan 8.190 nan 0.000 0.427 379 Y N 1.747 122.187 120.300 0.234 0.000 2.528 379 Y HA 0.856 5.407 4.550 0.002 0.000 0.335 379 Y C -0.055 175.900 175.900 0.092 0.000 1.093 379 Y CA -1.080 57.101 58.100 0.135 0.000 1.134 379 Y CB 2.022 40.558 38.460 0.126 0.000 1.253 379 Y HN 0.333 nan 8.280 nan 0.000 0.478 380 V N 1.421 121.412 119.914 0.127 0.000 3.012 380 V HA 0.328 4.449 4.120 0.002 0.000 0.307 380 V C -1.172 174.750 176.094 -0.287 0.000 1.166 380 V CA -0.916 61.401 62.300 0.028 0.000 0.974 380 V CB 2.322 34.200 31.823 0.091 0.000 1.040 380 V HN 0.786 nan 8.190 nan 0.000 0.428 381 H N 2.212 121.358 119.070 0.126 0.000 2.423 381 H HA 0.394 4.951 4.556 0.002 0.000 0.237 381 H C -0.578 174.761 175.328 0.018 0.000 1.391 381 H CA -0.239 55.844 56.048 0.058 0.000 1.453 381 H CB 1.302 31.107 29.762 0.072 0.000 1.484 381 H HN 0.517 nan 8.280 nan 0.000 0.505 382 T N 1.172 115.741 114.554 0.026 0.000 2.859 382 T HA 0.480 4.832 4.350 0.002 0.000 0.281 382 T C 0.667 175.340 174.700 -0.045 0.000 1.005 382 T CA -0.639 61.454 62.100 -0.012 0.000 1.025 382 T CB 1.902 70.732 68.868 -0.064 0.000 0.977 382 T HN 0.572 nan 8.240 nan 0.000 0.458 383 A N 1.910 124.698 122.820 -0.052 0.000 2.531 383 A HA 0.312 4.633 4.320 0.002 0.000 0.236 383 A C 1.610 179.117 177.584 -0.127 0.000 1.062 383 A CA -0.008 51.971 52.037 -0.095 0.000 0.760 383 A CB -0.059 18.885 19.000 -0.094 0.000 0.995 383 A HN 0.998 nan 8.150 nan 0.000 0.501 384 S N 1.068 116.663 115.700 -0.176 0.000 2.453 384 S HA -0.012 4.459 4.470 0.002 0.000 0.231 384 S C 0.685 175.245 174.600 -0.068 0.000 1.005 384 S CA 1.156 59.276 58.200 -0.133 0.000 0.949 384 S CB -0.600 62.524 63.200 -0.127 0.000 0.774 384 S HN 1.061 nan 8.310 nan 0.000 0.510 385 H N -1.940 117.104 119.070 -0.044 0.000 2.990 385 H HA 0.639 5.196 4.556 0.002 0.000 0.336 385 H C -0.719 174.549 175.328 -0.101 0.000 1.306 385 H CA -0.948 55.067 56.048 -0.054 0.000 1.118 385 H CB 1.030 30.763 29.762 -0.047 0.000 1.856 385 H HN 0.101 nan 8.280 nan 0.000 0.538 386 A N 1.586 124.455 122.820 0.082 0.000 2.540 386 A HA -0.042 4.279 4.320 0.002 0.000 0.268 386 A C 1.638 179.092 177.584 -0.215 0.000 1.061 386 A CA 0.700 52.626 52.037 -0.185 0.000 0.821 386 A CB -0.547 18.136 19.000 -0.528 0.000 0.970 386 A HN 0.808 nan 8.150 nan 0.000 0.524 387 S N 2.866 118.480 115.700 -0.143 0.000 2.440 387 S HA -0.264 4.207 4.470 0.002 0.000 0.238 387 S C 1.521 176.121 174.600 0.001 0.000 1.010 387 S CA 1.692 59.858 58.200 -0.057 0.000 0.972 387 S CB -0.846 62.349 63.200 -0.010 0.000 0.774 387 S HN 1.236 nan 8.310 nan 0.000 0.501 388 Y N -0.032 120.354 120.300 0.144 0.000 2.497 388 Y HA 0.300 4.851 4.550 0.002 0.000 0.292 388 Y C 0.817 176.810 175.900 0.154 0.000 1.137 388 Y CA -0.883 57.291 58.100 0.124 0.000 1.285 388 Y CB -1.049 37.475 38.460 0.106 0.000 0.991 388 Y HN 0.370 nan 8.280 nan 0.000 0.556 389 Y N 3.914 124.146 120.300 -0.113 0.000 2.342 389 Y HA 0.534 5.085 4.550 0.002 0.000 0.334 389 Y C -2.506 173.452 175.900 0.097 0.000 1.067 389 Y CA -3.753 54.348 58.100 0.001 0.000 1.128 389 Y CB 1.156 39.521 38.460 -0.160 0.000 1.200 389 Y HN -0.147 nan 8.280 nan 0.000 0.464 390 P HA 0.206 nan 4.420 nan 0.000 0.272 390 P C 0.292 177.714 177.300 0.204 0.000 1.223 390 P CA 1.139 64.224 63.100 -0.026 0.000 0.784 390 P CB 0.952 32.542 31.700 -0.184 0.000 0.923 391 G N 0.233 109.115 108.800 0.137 0.000 2.175 391 G HA2 -0.126 3.835 3.960 0.002 0.000 0.244 391 G HA3 -0.126 3.835 3.960 0.002 0.000 0.244 391 G C 0.394 175.305 174.900 0.018 0.000 0.982 391 G CA 0.009 45.196 45.100 0.145 0.000 0.641 391 G HN 0.844 nan 8.290 nan 0.000 0.527 392 A N 0.052 122.765 122.820 -0.178 0.000 2.511 392 A HA 0.545 4.866 4.320 0.002 0.000 0.242 392 A C 0.474 177.897 177.584 -0.269 0.000 1.069 392 A CA 0.659 52.318 52.037 -0.630 0.000 0.763 392 A CB 0.316 19.060 19.000 -0.427 0.000 1.001 392 A HN 0.344 nan 8.150 nan 0.000 0.498 393 E N 1.174 121.228 120.200 -0.243 0.000 2.312 393 E HA 0.398 4.749 4.350 0.002 0.000 0.267 393 E C -0.823 175.710 176.600 -0.111 0.000 0.894 393 E CA -0.906 55.421 56.400 -0.122 0.000 0.773 393 E CB 1.786 31.440 29.700 -0.077 0.000 1.241 393 E HN 0.337 nan 8.360 nan 0.000 0.432 394 V N 1.663 121.530 119.914 -0.079 0.000 2.529 394 V HA 0.044 4.165 4.120 0.002 0.000 0.292 394 V C 0.185 176.220 176.094 -0.099 0.000 1.028 394 V CA -0.181 62.077 62.300 -0.069 0.000 1.074 394 V CB 0.658 32.458 31.823 -0.039 0.000 0.958 394 V HN 0.321 nan 8.190 nan 0.000 0.481 395 V N 4.957 124.822 119.914 -0.082 0.000 2.347 395 V HA 0.287 4.408 4.120 0.002 0.000 0.280 395 V C 0.355 176.396 176.094 -0.089 0.000 1.021 395 V CA -0.172 62.075 62.300 -0.088 0.000 0.847 395 V CB 1.549 33.334 31.823 -0.063 0.000 0.990 395 V HN 0.901 nan 8.190 nan 0.000 0.444 396 S N 5.791 121.377 115.700 -0.190 0.000 2.452 396 S HA 0.622 5.094 4.470 0.002 0.000 0.284 396 S C -0.716 173.847 174.600 -0.063 0.000 1.171 396 S CA -0.253 57.805 58.200 -0.237 0.000 1.064 396 S CB 0.397 63.261 63.200 -0.560 0.000 0.967 396 S HN 0.591 nan 8.310 nan 0.000 0.484 397 F N 3.663 123.506 119.950 -0.179 0.000 2.539 397 F HA 0.535 5.064 4.527 0.002 0.000 0.318 397 F C -0.490 175.314 175.800 0.006 0.000 1.135 397 F CA -0.751 57.201 58.000 -0.079 0.000 0.915 397 F CB 1.090 40.032 39.000 -0.097 0.000 1.176 397 F HN 0.375 nan 8.300 nan 0.000 0.440 398 K N 6.723 126.795 120.400 -0.547 0.000 2.244 398 K HA 0.628 4.949 4.320 0.002 0.000 0.260 398 K C -2.164 174.021 176.600 -0.692 0.000 0.951 398 K CA -0.855 55.158 56.287 -0.456 0.000 0.826 398 K CB 1.622 33.992 32.500 -0.216 0.000 1.108 398 K HN 0.712 nan 8.250 nan 0.000 0.433 399 L N 5.647 126.654 121.223 -0.360 0.000 2.341 399 L HA 0.499 4.841 4.340 0.002 0.000 0.278 399 L C -1.706 175.232 176.870 0.112 0.000 1.005 399 L CA -0.531 54.235 54.840 -0.123 0.000 0.818 399 L CB 1.450 43.594 42.059 0.141 0.000 1.259 399 L HN 0.687 nan 8.230 nan 0.000 0.418 400 L N 5.803 127.114 121.223 0.148 0.000 2.342 400 L HA 0.757 5.098 4.340 0.002 0.000 0.271 400 L C -1.045 176.056 176.870 0.384 0.000 1.008 400 L CA -0.568 54.410 54.840 0.230 0.000 0.818 400 L CB 1.735 43.847 42.059 0.088 0.000 1.296 400 L HN 0.709 nan 8.230 nan 0.000 0.427 401 F N -1.216 118.871 119.950 0.228 0.000 2.770 401 F HA 0.304 4.832 4.527 0.002 0.000 0.313 401 F C -1.047 174.686 175.800 -0.111 0.000 1.154 401 F CA -1.242 56.656 58.000 -0.171 0.000 0.923 401 F CB 0.846 39.778 39.000 -0.113 0.000 1.301 401 F HN 0.337 nan 8.300 nan 0.000 0.449 402 D N 3.894 124.072 120.400 -0.371 0.000 2.358 402 D HA 0.180 4.821 4.640 0.002 0.000 0.258 402 D C -1.622 174.770 176.300 0.154 0.000 1.223 402 D CA -1.450 52.532 54.000 -0.029 0.000 0.886 402 D CB 1.610 42.362 40.800 -0.081 0.000 1.120 402 D HN 0.361 nan 8.370 nan 0.000 0.482 403 P HA -0.117 nan 4.420 nan 0.000 0.228 403 P C 1.253 178.648 177.300 0.159 0.000 1.151 403 P CA 0.714 63.922 63.100 0.179 0.000 0.770 403 P CB 0.318 32.033 31.700 0.025 0.000 0.786 404 V N -2.903 117.074 119.914 0.104 0.000 2.911 404 V HA 0.204 4.325 4.120 0.002 0.000 0.237 404 V C 2.140 178.273 176.094 0.064 0.000 1.156 404 V CA 0.461 62.807 62.300 0.077 0.000 1.180 404 V CB -1.042 30.815 31.823 0.055 0.000 0.932 404 V HN -0.134 nan 8.190 nan 0.000 0.483 405 K N 1.269 121.701 120.400 0.054 0.000 2.432 405 K HA 0.283 4.604 4.320 0.002 0.000 0.196 405 K C 1.627 178.235 176.600 0.013 0.000 1.038 405 K CA 0.847 57.152 56.287 0.029 0.000 0.986 405 K CB -0.132 32.380 32.500 0.020 0.000 0.782 405 K HN 0.762 nan 8.250 nan 0.000 0.485 406 G N 1.666 110.487 108.800 0.034 0.000 2.189 406 G HA2 -0.303 3.658 3.960 0.002 0.000 0.267 406 G HA3 -0.303 3.658 3.960 0.002 0.000 0.267 406 G C 0.227 175.088 174.900 -0.064 0.000 0.975 406 G CA 0.691 45.794 45.100 0.005 0.000 0.644 406 G HN 0.330 nan 8.290 nan 0.000 0.537 407 T N 1.295 115.766 114.554 -0.138 0.000 2.849 407 T HA 0.286 4.637 4.350 0.002 0.000 0.289 407 T C 1.037 175.512 174.700 -0.375 0.000 1.010 407 T CA 0.316 62.267 62.100 -0.249 0.000 1.161 407 T CB 0.835 69.493 68.868 -0.350 0.000 0.989 407 T HN 0.374 nan 8.240 nan 0.000 0.523 408 I N 3.856 124.325 120.570 -0.167 0.000 2.421 408 I HA 0.101 4.272 4.170 0.002 0.000 0.291 408 I C 0.502 176.628 176.117 0.015 0.000 1.089 408 I CA -0.164 61.095 61.300 -0.068 0.000 1.354 408 I CB 0.291 38.304 38.000 0.021 0.000 1.413 408 I HN 0.620 nan 8.210 nan 0.000 0.513 409 F N 4.089 124.111 119.950 0.119 0.000 2.582 409 F HA 0.355 4.883 4.527 0.002 0.000 0.290 409 F C 1.387 177.206 175.800 0.031 0.000 1.115 409 F CA -0.284 57.758 58.000 0.069 0.000 1.445 409 F CB 0.038 39.059 39.000 0.035 0.000 1.126 409 F HN 0.497 nan 8.300 nan 0.000 0.574 410 G N -0.913 108.010 108.800 0.204 0.000 2.355 410 G HA2 0.588 4.549 3.960 0.002 0.000 0.296 410 G HA3 0.588 4.549 3.960 0.002 0.000 0.296 410 G C -2.127 172.761 174.900 -0.019 0.000 1.507 410 G CA -0.191 44.950 45.100 0.068 0.000 0.823 410 G HN 0.277 nan 8.290 nan 0.000 0.569 411 A N -0.038 122.728 122.820 -0.091 0.000 2.515 411 A HA 0.938 5.259 4.320 0.002 0.000 0.298 411 A C -0.711 176.707 177.584 -0.277 0.000 1.059 411 A CA -0.563 51.321 52.037 -0.255 0.000 0.698 411 A CB 1.969 20.840 19.000 -0.215 0.000 1.289 411 A HN 0.799 nan 8.150 nan 0.000 0.404 412 Q N -0.355 119.177 119.800 -0.448 0.000 2.389 412 Q HA 0.762 5.103 4.340 0.002 0.000 0.277 412 Q C -0.888 174.942 176.000 -0.284 0.000 1.082 412 Q CA -0.744 54.901 55.803 -0.263 0.000 0.810 412 Q CB 2.730 31.381 28.738 -0.144 0.000 1.374 412 Q HN 1.369 nan 8.270 nan 0.000 0.422 413 A N 1.123 123.881 122.820 -0.104 0.000 2.517 413 A HA 0.786 5.108 4.320 0.002 0.000 0.297 413 A C -1.464 176.094 177.584 -0.043 0.000 1.050 413 A CA -0.541 51.481 52.037 -0.025 0.000 0.694 413 A CB 1.539 20.616 19.000 0.129 0.000 1.277 413 A HN 0.364 nan 8.150 nan 0.000 0.400 414 V N 0.867 120.716 119.914 -0.108 0.000 2.760 414 V HA 0.961 5.082 4.120 0.002 0.000 0.309 414 V C 0.475 176.437 176.094 -0.220 0.000 1.077 414 V CA 0.316 62.526 62.300 -0.150 0.000 0.910 414 V CB 1.440 33.156 31.823 -0.177 0.000 1.008 414 V HN 2.096 nan 8.190 nan 0.000 0.424 415 G N 3.214 111.932 108.800 -0.137 0.000 2.315 415 G HA2 0.276 4.237 3.960 0.002 0.000 0.294 415 G HA3 0.276 4.237 3.960 0.002 0.000 0.294 415 G C -0.536 174.326 174.900 -0.063 0.000 1.300 415 G CA -0.605 44.411 45.100 -0.139 0.000 0.843 415 G HN 0.517 nan 8.290 nan 0.000 0.527 416 K N -0.716 119.653 120.400 -0.052 0.000 2.426 416 K HA 0.263 4.584 4.320 0.002 0.000 0.193 416 K C -0.288 176.308 176.600 -0.008 0.000 1.028 416 K CA 0.700 56.979 56.287 -0.014 0.000 1.047 416 K CB 0.347 32.844 32.500 -0.005 0.000 0.821 416 K HN 0.420 nan 8.250 nan 0.000 0.513 417 D N -1.498 118.889 120.400 -0.021 0.000 2.886 417 D HA 0.281 4.922 4.640 0.002 0.000 0.216 417 D C -0.125 176.170 176.300 -0.008 0.000 1.256 417 D CA 0.200 54.198 54.000 -0.004 0.000 0.844 417 D CB 1.465 42.264 40.800 -0.002 0.000 1.669 417 D HN 0.051 nan 8.370 nan 0.000 0.513 418 G N 2.760 111.567 108.800 0.011 0.000 2.147 418 G HA2 -0.243 3.718 3.960 0.002 0.000 0.244 418 G HA3 -0.243 3.718 3.960 0.002 0.000 0.244 418 G C 0.882 175.781 174.900 -0.001 0.000 1.005 418 G CA 0.384 45.490 45.100 0.009 0.000 0.713 418 G HN 0.450 nan 8.290 nan 0.000 0.515 419 I N 1.747 122.316 120.570 -0.001 0.000 2.400 419 I HA 0.003 4.174 4.170 0.002 0.000 0.248 419 I C 2.610 178.733 176.117 0.009 0.000 1.109 419 I CA 1.809 63.113 61.300 0.006 0.000 1.425 419 I CB -1.032 36.965 38.000 -0.005 0.000 1.094 419 I HN 0.425 nan 8.210 nan 0.000 0.425 420 D N 1.522 121.920 120.400 -0.003 0.000 2.149 420 D HA -0.278 4.364 4.640 0.002 0.000 0.198 420 D C 1.938 178.232 176.300 -0.009 0.000 0.990 420 D CA 1.335 55.329 54.000 -0.011 0.000 0.839 420 D CB -0.466 40.322 40.800 -0.021 0.000 0.948 420 D HN 0.351 nan 8.370 nan 0.000 0.460 421 K N 0.257 120.653 120.400 -0.007 0.000 2.001 421 K HA -0.104 4.217 4.320 0.002 0.000 0.208 421 K C 2.230 178.824 176.600 -0.011 0.000 1.048 421 K CA 0.714 56.993 56.287 -0.014 0.000 0.932 421 K CB 0.141 32.633 32.500 -0.013 0.000 0.715 421 K HN -0.150 nan 8.250 nan 0.000 0.437 422 R N 0.889 121.390 120.500 0.002 0.000 2.096 422 R HA -0.012 4.330 4.340 0.002 0.000 0.235 422 R C 2.136 178.497 176.300 0.102 0.000 1.127 422 R CA 0.913 57.030 56.100 0.028 0.000 0.968 422 R CB -0.633 29.693 30.300 0.044 0.000 0.861 422 R HN 0.313 nan 8.270 nan 0.000 0.440 423 I N 1.061 121.680 120.570 0.083 0.000 2.226 423 I HA -0.227 3.945 4.170 0.002 0.000 0.245 423 I C 1.159 177.283 176.117 0.013 0.000 1.100 423 I CA 1.452 62.783 61.300 0.052 0.000 1.374 423 I CB -1.034 36.977 38.000 0.017 0.000 1.057 423 I HN 0.100 nan 8.210 nan 0.000 0.413 424 D N 0.866 121.262 120.400 -0.005 0.000 2.097 424 D HA -0.117 4.524 4.640 0.002 0.000 0.195 424 D C 2.481 178.764 176.300 -0.028 0.000 0.989 424 D CA 0.905 54.888 54.000 -0.027 0.000 0.827 424 D CB -0.406 40.373 40.800 -0.035 0.000 0.966 424 D HN 0.079 nan 8.370 nan 0.000 0.456 425 V N 1.099 121.000 119.914 -0.021 0.000 2.287 425 V HA -0.265 3.856 4.120 0.002 0.000 0.248 425 V C 2.398 178.484 176.094 -0.014 0.000 1.053 425 V CA 1.356 63.640 62.300 -0.028 0.000 1.027 425 V CB -0.323 31.474 31.823 -0.043 0.000 0.646 425 V HN 0.227 nan 8.190 nan 0.000 0.447 426 M N -0.639 118.976 119.600 0.025 0.000 2.279 426 M HA -0.093 4.388 4.480 0.002 0.000 0.264 426 M C 2.261 178.557 176.300 -0.007 0.000 1.062 426 M CA 1.965 57.292 55.300 0.044 0.000 1.099 426 M CB -1.483 31.191 32.600 0.122 0.000 1.394 426 M HN 0.428 nan 8.290 nan 0.000 0.426 427 A N -0.358 122.441 122.820 -0.034 0.000 1.897 427 A HA -0.030 4.292 4.320 0.002 0.000 0.215 427 A C 2.395 179.909 177.584 -0.118 0.000 1.181 427 A CA 1.270 53.255 52.037 -0.087 0.000 0.620 427 A CB -0.808 18.138 19.000 -0.090 0.000 0.821 427 A HN 0.263 nan 8.150 nan 0.000 0.443 428 V N 0.151 120.013 119.914 -0.086 0.000 2.287 428 V HA -0.280 3.841 4.120 0.002 0.000 0.248 428 V C 3.048 179.101 176.094 -0.069 0.000 1.053 428 V CA 2.079 64.329 62.300 -0.084 0.000 1.027 428 V CB -1.311 30.475 31.823 -0.062 0.000 0.646 428 V HN 0.597 nan 8.190 nan 0.000 0.447 429 A N -0.843 121.950 122.820 -0.046 0.000 1.898 429 A HA -0.288 4.034 4.320 0.002 0.000 0.216 429 A C 2.278 179.855 177.584 -0.012 0.000 1.181 429 A CA 2.029 54.050 52.037 -0.027 0.000 0.620 429 A CB -0.526 18.463 19.000 -0.018 0.000 0.819 429 A HN 0.610 nan 8.150 nan 0.000 0.442 430 Q N -0.553 119.237 119.800 -0.016 0.000 2.079 430 Q HA -0.177 4.165 4.340 0.002 0.000 0.200 430 Q C 2.290 178.299 176.000 0.016 0.000 0.974 430 Q CA 1.593 57.415 55.803 0.032 0.000 0.840 430 Q CB -0.154 28.598 28.738 0.023 0.000 0.898 430 Q HN 0.654 nan 8.270 nan 0.000 0.430 431 R N -0.550 119.832 120.500 -0.196 0.000 2.189 431 R HA -0.048 4.293 4.340 0.002 0.000 0.223 431 R C 1.512 177.805 176.300 -0.012 0.000 1.092 431 R CA 1.055 56.947 56.100 -0.347 0.000 0.989 431 R CB -0.078 29.944 30.300 -0.462 0.000 0.876 431 R HN 0.283 nan 8.270 nan 0.000 0.457 432 A N -0.655 122.164 122.820 -0.002 0.000 2.275 432 A HA 0.263 4.584 4.320 0.002 0.000 0.212 432 A C 1.268 178.887 177.584 0.060 0.000 1.201 432 A CA 0.562 52.614 52.037 0.026 0.000 0.843 432 A CB 0.113 19.109 19.000 -0.005 0.000 0.873 432 A HN 0.496 nan 8.150 nan 0.000 0.492 433 G N -1.143 107.716 108.800 0.099 0.000 2.157 433 G HA2 -0.252 3.709 3.960 0.002 0.000 0.248 433 G HA3 -0.252 3.709 3.960 0.002 0.000 0.248 433 G C 0.248 175.173 174.900 0.042 0.000 0.979 433 G CA 0.257 45.410 45.100 0.088 0.000 0.650 433 G HN 0.390 nan 8.290 nan 0.000 0.529 434 M N 1.865 121.481 119.600 0.026 0.000 2.250 434 M HA 0.315 4.796 4.480 0.002 0.000 0.337 434 M C 1.399 177.697 176.300 -0.004 0.000 1.161 434 M CA 1.256 56.559 55.300 0.005 0.000 1.088 434 M CB 0.320 32.917 32.600 -0.005 0.000 1.639 434 M HN 0.485 nan 8.290 nan 0.000 0.447 435 T N -1.005 113.540 114.554 -0.015 0.000 2.912 435 T HA 0.365 4.716 4.350 0.002 0.000 0.280 435 T C 1.199 175.868 174.700 -0.053 0.000 0.989 435 T CA -0.641 61.440 62.100 -0.032 0.000 0.995 435 T CB 1.197 70.050 68.868 -0.023 0.000 1.077 435 T HN 0.611 nan 8.240 nan 0.000 0.531 436 V N -0.166 119.691 119.914 -0.096 0.000 2.287 436 V HA -0.187 3.934 4.120 0.002 0.000 0.248 436 V C 2.474 178.499 176.094 -0.116 0.000 1.053 436 V CA 2.458 64.663 62.300 -0.158 0.000 1.027 436 V CB -1.481 30.131 31.823 -0.352 0.000 0.646 436 V HN 1.026 nan 8.190 nan 0.000 0.447 437 E N 1.122 121.284 120.200 -0.064 0.000 2.110 437 E HA -0.285 4.066 4.350 0.002 0.000 0.193 437 E C 2.083 178.732 176.600 0.081 0.000 0.988 437 E CA 2.190 58.590 56.400 0.001 0.000 0.804 437 E CB -0.899 28.821 29.700 0.033 0.000 0.745 437 E HN 0.775 nan 8.360 nan 0.000 0.458 438 Q N 0.155 119.992 119.800 0.061 0.000 2.119 438 Q HA -0.016 4.325 4.340 0.002 0.000 0.201 438 Q C 2.363 178.415 176.000 0.086 0.000 0.972 438 Q CA 1.420 57.284 55.803 0.103 0.000 0.847 438 Q CB -0.233 28.516 28.738 0.018 0.000 0.903 438 Q HN 0.359 nan 8.270 nan 0.000 0.433 439 L N 0.764 121.975 121.223 -0.019 0.000 2.197 439 L HA -0.291 4.051 4.340 0.002 0.000 0.215 439 L C 2.167 178.919 176.870 -0.197 0.000 1.095 439 L CA 1.282 56.064 54.840 -0.096 0.000 0.764 439 L CB -0.506 41.475 42.059 -0.130 0.000 0.897 439 L HN 0.344 nan 8.230 nan 0.000 0.436 440 Q N -1.092 118.561 119.800 -0.244 0.000 2.364 440 Q HA -0.141 4.200 4.340 0.002 0.000 0.207 440 Q C 1.419 177.112 176.000 -0.512 0.000 0.970 440 Q CA 0.826 56.312 55.803 -0.528 0.000 0.888 440 Q CB -0.032 28.437 28.738 -0.449 0.000 0.951 440 Q HN 0.675 nan 8.270 nan 0.000 0.469 441 H N -0.524 118.470 119.070 -0.126 0.000 2.586 441 H HA 0.185 4.743 4.556 0.002 0.000 0.273 441 H C 0.268 175.553 175.328 -0.071 0.000 0.997 441 H CA -0.154 55.855 56.048 -0.065 0.000 1.177 441 H CB 0.467 30.209 29.762 -0.032 0.000 1.471 441 H HN 0.160 nan 8.280 nan 0.000 0.538 442 L N 2.213 123.417 121.223 -0.032 0.000 2.540 442 L HA -0.043 4.298 4.340 0.002 0.000 0.276 442 L C 0.821 177.661 176.870 -0.050 0.000 1.212 442 L CA 0.784 55.593 54.840 -0.051 0.000 0.893 442 L CB 0.437 42.438 42.059 -0.096 0.000 1.138 442 L HN 0.218 nan 8.230 nan 0.000 0.491 443 E N 5.239 125.425 120.200 -0.023 0.000 2.346 443 E HA 0.411 4.762 4.350 0.002 0.000 0.239 443 E C -1.024 175.570 176.600 -0.010 0.000 0.943 443 E CA -0.392 56.003 56.400 -0.008 0.000 0.751 443 E CB 0.724 30.432 29.700 0.012 0.000 1.241 443 E HN 0.502 nan 8.360 nan 0.000 0.423 444 L N 1.147 122.361 121.223 -0.015 0.000 2.347 444 L HA 0.446 4.787 4.340 0.002 0.000 0.268 444 L C 0.539 177.423 176.870 0.024 0.000 1.019 444 L CA -1.153 53.678 54.840 -0.015 0.000 0.806 444 L CB 1.663 43.697 42.059 -0.041 0.000 1.339 444 L HN 0.284 nan 8.230 nan 0.000 0.463 445 S N 0.178 115.892 115.700 0.022 0.000 2.455 445 S HA 0.174 4.646 4.470 0.002 0.000 0.278 445 S C -0.946 173.746 174.600 0.153 0.000 1.216 445 S CA -0.047 58.182 58.200 0.049 0.000 1.055 445 S CB -0.449 62.745 63.200 -0.010 0.000 0.939 445 S HN 0.371 nan 8.310 nan 0.000 0.494 446 Y N 3.648 123.953 120.300 0.009 0.000 2.328 446 Y HA 0.608 5.160 4.550 0.002 0.000 0.333 446 Y C -0.330 175.594 175.900 0.041 0.000 0.958 446 Y CA -0.790 57.326 58.100 0.027 0.000 1.167 446 Y CB 0.483 38.954 38.460 0.019 0.000 1.151 446 Y HN 0.671 nan 8.280 nan 0.000 0.470 447 A N 6.726 129.484 122.820 -0.104 0.000 2.469 447 A HA 0.599 4.920 4.320 0.002 0.000 0.299 447 A C -2.543 174.838 177.584 -0.340 0.000 1.098 447 A CA -2.036 49.768 52.037 -0.388 0.000 0.737 447 A CB 1.615 20.551 19.000 -0.106 0.000 1.312 447 A HN 0.577 nan 8.150 nan 0.000 0.414 448 P HA -0.065 nan 4.420 nan 0.000 0.216 448 P C -1.593 175.128 177.300 -0.964 0.000 1.150 448 P CA 1.627 64.489 63.100 -0.397 0.000 0.837 448 P CB -0.719 30.862 31.700 -0.198 0.000 0.786 449 P HA -0.110 nan 4.420 nan 0.000 0.225 449 P C 0.480 177.054 177.300 -1.210 0.000 1.148 449 P CA 1.431 63.485 63.100 -1.745 0.000 0.779 449 P CB -0.302 30.343 31.700 -1.758 0.000 0.780 450 Y N -2.792 117.301 120.300 -0.346 0.000 2.494 450 Y HA 0.476 5.027 4.550 0.002 0.000 0.271 450 Y C 1.461 177.385 175.900 0.041 0.000 1.113 450 Y CA 0.062 58.096 58.100 -0.110 0.000 1.240 450 Y CB 0.149 38.554 38.460 -0.092 0.000 1.268 450 Y HN -0.168 nan 8.280 nan 0.000 0.510 451 G N -0.785 108.167 108.800 0.253 0.000 2.815 451 G HA2 0.594 4.555 3.960 0.002 0.000 0.305 451 G HA3 0.594 4.555 3.960 0.002 0.000 0.305 451 G C -1.200 173.809 174.900 0.182 0.000 1.277 451 G CA -0.632 44.604 45.100 0.226 0.000 0.795 451 G HN -0.102 nan 8.290 nan 0.000 0.528 452 S N -1.581 114.014 115.700 -0.175 0.000 2.661 452 S HA 0.646 5.117 4.470 0.002 0.000 0.285 452 S C 1.108 175.007 174.600 -1.169 0.000 1.138 452 S CA 0.167 57.993 58.200 -0.623 0.000 0.855 452 S CB 1.549 64.574 63.200 -0.292 0.000 1.136 452 S HN 1.393 nan 8.310 nan 0.000 0.484 453 A N 0.817 122.894 122.820 -1.239 0.000 1.902 453 A HA 0.045 4.367 4.320 0.002 0.000 0.217 453 A C 0.550 177.956 177.584 -0.298 0.000 1.181 453 A CA 1.396 52.993 52.037 -0.734 0.000 0.623 453 A CB -0.337 18.515 19.000 -0.246 0.000 0.818 453 A HN 0.636 nan 8.150 nan 0.000 0.443 454 K N 0.556 120.826 120.400 -0.216 0.000 2.307 454 K HA 0.401 4.722 4.320 0.002 0.000 0.263 454 K C -1.079 175.426 176.600 -0.158 0.000 0.973 454 K CA -0.442 55.777 56.287 -0.114 0.000 0.846 454 K CB 1.662 34.178 32.500 0.028 0.000 1.100 454 K HN 0.374 nan 8.250 nan 0.000 0.438 455 D N 1.129 121.425 120.400 -0.172 0.000 2.377 455 D HA 0.030 4.671 4.640 0.002 0.000 0.245 455 D C 1.270 177.442 176.300 -0.215 0.000 1.196 455 D CA -0.322 53.570 54.000 -0.180 0.000 0.962 455 D CB 1.003 41.697 40.800 -0.177 0.000 1.127 455 D HN 0.142 nan 8.370 nan 0.000 0.471 456 V N 1.476 121.248 119.914 -0.238 0.000 2.250 456 V HA -0.322 3.800 4.120 0.002 0.000 0.253 456 V C 2.291 178.082 176.094 -0.505 0.000 1.065 456 V CA 1.964 64.055 62.300 -0.347 0.000 1.039 456 V CB -0.741 30.841 31.823 -0.403 0.000 0.647 456 V HN 0.579 nan 8.190 nan 0.000 0.446 457 I N 0.030 120.292 120.570 -0.514 0.000 2.252 457 I HA -0.226 3.945 4.170 0.002 0.000 0.245 457 I C 2.230 178.100 176.117 -0.411 0.000 1.102 457 I CA 1.999 62.987 61.300 -0.521 0.000 1.385 457 I CB -0.582 37.191 38.000 -0.379 0.000 1.064 457 I HN 0.385 nan 8.210 nan 0.000 0.414 458 N N 0.241 118.708 118.700 -0.388 0.000 2.069 458 N HA -0.223 4.518 4.740 0.002 0.000 0.191 458 N C 1.877 177.024 175.510 -0.604 0.000 1.031 458 N CA 1.102 53.816 53.050 -0.559 0.000 0.852 458 N CB -0.107 38.099 38.487 -0.468 0.000 1.018 458 N HN 0.293 nan 8.380 nan 0.000 0.423 459 Q N 0.569 120.204 119.800 -0.274 0.000 2.061 459 Q HA -0.086 4.255 4.340 0.002 0.000 0.204 459 Q C 2.300 178.262 176.000 -0.064 0.000 0.984 459 Q CA 1.509 57.293 55.803 -0.032 0.000 0.846 459 Q CB -0.675 28.052 28.738 -0.018 0.000 0.902 459 Q HN 0.460 nan 8.270 nan 0.000 0.421 460 A N 1.310 124.032 122.820 -0.163 0.000 1.892 460 A HA -0.191 4.130 4.320 0.002 0.000 0.218 460 A C 2.378 179.898 177.584 -0.106 0.000 1.188 460 A CA 2.369 54.365 52.037 -0.069 0.000 0.631 460 A CB -0.863 18.112 19.000 -0.042 0.000 0.822 460 A HN 0.402 nan 8.150 nan 0.000 0.447 461 A N -1.117 121.556 122.820 -0.245 0.000 1.908 461 A HA -0.045 4.276 4.320 0.002 0.000 0.218 461 A C 1.936 179.393 177.584 -0.211 0.000 1.181 461 A CA 1.809 53.666 52.037 -0.299 0.000 0.627 461 A CB -0.738 18.005 19.000 -0.429 0.000 0.818 461 A HN 0.462 nan 8.150 nan 0.000 0.445 462 F N -0.198 119.686 119.950 -0.109 0.000 2.084 462 F HA -0.101 4.427 4.527 0.002 0.000 0.296 462 F C 2.560 178.320 175.800 -0.066 0.000 1.111 462 F CA 1.036 58.983 58.000 -0.088 0.000 1.224 462 F CB -1.177 37.780 39.000 -0.072 0.000 0.991 462 F HN 0.015 nan 8.300 nan 0.000 0.471 463 V N 0.292 120.300 119.914 0.157 0.000 2.287 463 V HA -0.328 3.794 4.120 0.002 0.000 0.248 463 V C 2.649 178.773 176.094 0.050 0.000 1.053 463 V CA 1.932 64.294 62.300 0.102 0.000 1.027 463 V CB -1.547 30.344 31.823 0.114 0.000 0.646 463 V HN 0.361 nan 8.190 nan 0.000 0.447 464 A N -0.445 122.350 122.820 -0.041 0.000 1.908 464 A HA -0.222 4.099 4.320 0.002 0.000 0.218 464 A C 2.467 179.938 177.584 -0.189 0.000 1.181 464 A CA 2.343 54.246 52.037 -0.223 0.000 0.627 464 A CB -0.705 17.837 19.000 -0.764 0.000 0.818 464 A HN 0.520 nan 8.150 nan 0.000 0.445 465 S N 0.464 116.092 115.700 -0.120 0.000 2.402 465 S HA -0.131 4.341 4.470 0.002 0.000 0.229 465 S C 1.829 176.445 174.600 0.025 0.000 1.021 465 S CA 1.189 59.363 58.200 -0.044 0.000 0.974 465 S CB -0.426 62.776 63.200 0.004 0.000 0.800 465 S HN 0.664 nan 8.310 nan 0.000 0.484 466 N N 1.777 120.504 118.700 0.045 0.000 2.166 466 N HA 0.019 4.760 4.740 0.002 0.000 0.186 466 N C 1.559 177.102 175.510 0.055 0.000 1.019 466 N CA 0.969 54.050 53.050 0.053 0.000 0.856 466 N CB -0.437 38.080 38.487 0.049 0.000 0.993 466 N HN 0.408 nan 8.380 nan 0.000 0.426 467 I N 0.738 121.349 120.570 0.069 0.000 2.252 467 I HA -0.186 3.985 4.170 0.002 0.000 0.245 467 I C 1.959 178.147 176.117 0.118 0.000 1.102 467 I CA 0.788 62.148 61.300 0.101 0.000 1.385 467 I CB -0.205 37.906 38.000 0.185 0.000 1.064 467 I HN 0.040 nan 8.210 nan 0.000 0.414 468 I N 0.789 121.435 120.570 0.127 0.000 2.208 468 I HA -0.300 3.871 4.170 0.002 0.000 0.245 468 I C 2.154 178.320 176.117 0.081 0.000 1.097 468 I CA 1.681 63.051 61.300 0.117 0.000 1.363 468 I CB -0.345 37.707 38.000 0.086 0.000 1.051 468 I HN 0.176 nan 8.210 nan 0.000 0.413 469 K N 0.255 120.696 120.400 0.068 0.000 2.400 469 K HA 0.136 4.457 4.320 0.002 0.000 0.194 469 K C 1.168 177.808 176.600 0.067 0.000 1.033 469 K CA 0.698 57.022 56.287 0.062 0.000 1.021 469 K CB 0.353 32.887 32.500 0.057 0.000 0.808 469 K HN 0.455 nan 8.250 nan 0.000 0.505 470 G N 1.238 110.083 108.800 0.075 0.000 2.157 470 G HA2 -0.199 3.762 3.960 0.002 0.000 0.239 470 G HA3 -0.199 3.762 3.960 0.002 0.000 0.239 470 G C 0.191 175.159 174.900 0.114 0.000 0.982 470 G CA 0.275 45.426 45.100 0.086 0.000 0.650 470 G HN 0.263 nan 8.290 nan 0.000 0.527 471 D N 0.503 120.968 120.400 0.108 0.000 2.339 471 D HA 0.491 5.132 4.640 0.002 0.000 0.217 471 D C 1.218 177.634 176.300 0.193 0.000 1.050 471 D CA 1.222 55.312 54.000 0.149 0.000 0.856 471 D CB 0.624 41.483 40.800 0.100 0.000 0.922 471 D HN 0.951 nan 8.370 nan 0.000 0.518 472 A N -0.425 122.428 122.820 0.055 0.000 2.556 472 A HA 0.695 5.017 4.320 0.002 0.000 0.294 472 A C -0.789 176.641 177.584 -0.256 0.000 1.091 472 A CA -0.530 51.347 52.037 -0.266 0.000 0.704 472 A CB 1.796 20.685 19.000 -0.186 0.000 1.300 472 A HN -0.078 nan 8.150 nan 0.000 0.406 473 T N 3.329 117.558 114.554 -0.541 0.000 2.949 473 T HA 0.634 4.985 4.350 0.002 0.000 0.300 473 T C -3.040 171.542 174.700 -0.196 0.000 0.988 473 T CA -0.828 61.162 62.100 -0.182 0.000 0.993 473 T CB 1.819 70.715 68.868 0.047 0.000 0.984 473 T HN 0.537 nan 8.240 nan 0.000 0.442 474 P HA 0.620 nan 4.420 nan 0.000 0.284 474 P C -0.765 176.416 177.300 -0.199 0.000 1.258 474 P CA -0.738 62.248 63.100 -0.190 0.000 0.824 474 P CB 1.757 33.320 31.700 -0.230 0.000 1.038 475 I N 1.187 121.626 120.570 -0.220 0.000 2.785 475 I HA 0.414 4.585 4.170 0.002 0.000 0.302 475 I C -0.519 175.421 176.117 -0.295 0.000 1.069 475 I CA -0.972 60.213 61.300 -0.192 0.000 1.045 475 I CB 1.969 39.952 38.000 -0.030 0.000 1.236 475 I HN 0.357 nan 8.210 nan 0.000 0.429 476 H N 4.815 123.919 119.070 0.056 0.000 2.737 476 H HA 0.269 4.826 4.556 0.002 0.000 0.358 476 H C 0.285 175.618 175.328 0.008 0.000 1.187 476 H CA -0.332 55.759 56.048 0.071 0.000 1.221 476 H CB 1.498 31.226 29.762 -0.056 0.000 1.799 476 H HN 0.652 nan 8.280 nan 0.000 0.568 477 F N 0.765 120.896 119.950 0.302 0.000 2.154 477 F HA -0.200 4.329 4.527 0.002 0.000 0.301 477 F C 1.420 177.310 175.800 0.149 0.000 1.087 477 F CA 1.317 59.448 58.000 0.220 0.000 1.274 477 F CB -0.475 38.578 39.000 0.088 0.000 1.009 477 F HN 0.380 nan 8.300 nan 0.000 0.485 478 D N -0.112 119.908 120.400 -0.633 0.000 2.328 478 D HA -0.063 4.579 4.640 0.002 0.000 0.226 478 D C 1.313 177.542 176.300 -0.118 0.000 1.066 478 D CA 0.350 54.153 54.000 -0.330 0.000 0.861 478 D CB -0.406 40.086 40.800 -0.513 0.000 0.912 478 D HN 0.603 nan 8.370 nan 0.000 0.521 479 Q N -0.513 119.261 119.800 -0.043 0.000 2.280 479 Q HA 0.325 4.666 4.340 0.002 0.000 0.244 479 Q C 1.867 177.892 176.000 0.041 0.000 0.847 479 Q CA -0.187 55.618 55.803 0.004 0.000 0.945 479 Q CB 0.955 29.700 28.738 0.012 0.000 1.115 479 Q HN 0.200 nan 8.270 nan 0.000 0.513 480 I N 1.007 121.624 120.570 0.078 0.000 3.251 480 I HA -0.139 4.032 4.170 0.002 0.000 0.277 480 I C 0.770 176.923 176.117 0.060 0.000 1.268 480 I CA 0.731 62.070 61.300 0.065 0.000 1.449 480 I CB 0.373 38.401 38.000 0.047 0.000 1.083 480 I HN 0.076 nan 8.210 nan 0.000 0.464 481 D N 0.534 120.996 120.400 0.105 0.000 2.269 481 D HA -0.104 4.537 4.640 0.002 0.000 0.208 481 D C 1.395 177.727 176.300 0.053 0.000 0.963 481 D CA 0.568 54.623 54.000 0.092 0.000 0.864 481 D CB -0.087 40.788 40.800 0.124 0.000 0.936 481 D HN 0.474 nan 8.370 nan 0.000 0.505 482 N N -0.165 118.561 118.700 0.043 0.000 2.075 482 N HA 0.037 4.778 4.740 0.002 0.000 0.192 482 N C -0.478 175.050 175.510 0.030 0.000 1.081 482 N CA 0.125 53.193 53.050 0.031 0.000 0.985 482 N CB 0.339 38.840 38.487 0.024 0.000 1.154 482 N HN -0.135 nan 8.380 nan 0.000 0.484 483 L N -0.575 120.665 121.223 0.029 0.000 0.685 483 L HA -0.167 4.174 4.340 0.002 0.000 0.366 483 L C -0.092 176.795 176.870 0.028 0.000 1.004 483 L CA 0.191 55.050 54.840 0.032 0.000 1.217 483 L CB -1.639 40.441 42.059 0.035 0.000 0.449 483 L HN 0.595 nan 8.230 nan 0.000 0.269 484 S N 1.268 116.986 115.700 0.029 0.000 2.745 484 S HA 0.654 5.125 4.470 0.002 0.000 0.292 484 S C 0.846 175.463 174.600 0.027 0.000 1.127 484 S CA -0.180 58.035 58.200 0.025 0.000 1.007 484 S CB 1.396 64.611 63.200 0.024 0.000 1.165 484 S HN 0.614 nan 8.310 nan 0.000 0.544 485 E N -0.049 120.165 120.200 0.024 0.000 2.347 485 E HA -0.089 4.263 4.350 0.002 0.000 0.196 485 E C 0.399 177.015 176.600 0.027 0.000 1.008 485 E CA 0.776 57.190 56.400 0.023 0.000 0.852 485 E CB -0.143 29.568 29.700 0.019 0.000 0.783 485 E HN 0.697 nan 8.360 nan 0.000 0.505 486 D N 0.397 120.814 120.400 0.028 0.000 2.349 486 D HA -0.029 4.612 4.640 0.002 0.000 0.224 486 D C -0.243 176.082 176.300 0.043 0.000 1.029 486 D CA 0.396 54.415 54.000 0.033 0.000 0.879 486 D CB 0.274 41.092 40.800 0.030 0.000 0.906 486 D HN 0.022 nan 8.370 nan 0.000 0.528 487 Q N 0.029 119.855 119.800 0.044 0.000 2.356 487 Q HA 0.496 4.837 4.340 0.002 0.000 0.270 487 Q C -1.361 174.671 176.000 0.054 0.000 1.058 487 Q CA -0.826 55.008 55.803 0.053 0.000 0.802 487 Q CB 2.957 31.726 28.738 0.051 0.000 1.303 487 Q HN 0.144 nan 8.270 nan 0.000 0.444 488 L N 3.324 124.583 121.223 0.061 0.000 2.349 488 L HA 0.429 4.771 4.340 0.002 0.000 0.278 488 L C -1.456 175.454 176.870 0.068 0.000 0.996 488 L CA -1.063 53.810 54.840 0.056 0.000 0.825 488 L CB 1.005 43.094 42.059 0.051 0.000 1.243 488 L HN 0.517 nan 8.230 nan 0.000 0.412 489 L N 5.596 126.866 121.223 0.079 0.000 2.433 489 L HA 0.298 4.639 4.340 0.002 0.000 0.275 489 L C -0.819 176.123 176.870 0.119 0.000 1.128 489 L CA 0.400 55.317 54.840 0.128 0.000 0.875 489 L CB 0.897 43.037 42.059 0.135 0.000 1.171 489 L HN 0.597 nan 8.230 nan 0.000 0.463 490 L N 5.602 126.893 121.223 0.114 0.000 2.343 490 L HA 0.490 4.831 4.340 0.002 0.000 0.278 490 L C -0.946 175.805 176.870 -0.200 0.000 0.996 490 L CA -0.213 54.618 54.840 -0.014 0.000 0.831 490 L CB 1.455 43.488 42.059 -0.042 0.000 1.232 490 L HN 0.555 nan 8.230 nan 0.000 0.413 491 D N 3.589 123.774 120.400 -0.359 0.000 2.317 491 D HA 0.199 4.840 4.640 0.002 0.000 0.234 491 D C 0.629 176.636 176.300 -0.489 0.000 1.112 491 D CA -0.183 53.278 54.000 -0.898 0.000 0.840 491 D CB 1.819 42.240 40.800 -0.631 0.000 1.078 491 D HN 0.440 nan 8.370 nan 0.000 0.486 492 V N 2.035 121.678 119.914 -0.452 0.000 3.514 492 V HA 0.342 4.464 4.120 0.002 0.000 0.301 492 V C 0.845 176.825 176.094 -0.190 0.000 1.346 492 V CA -0.320 61.836 62.300 -0.241 0.000 1.156 492 V CB -0.699 31.029 31.823 -0.159 0.000 1.029 492 V HN 0.262 nan 8.190 nan 0.000 0.428 493 R N 1.236 121.595 120.500 -0.235 0.000 2.726 493 R HA 0.305 4.647 4.340 0.002 0.000 0.272 493 R C 0.220 176.453 176.300 -0.112 0.000 1.097 493 R CA -0.301 55.714 56.100 -0.142 0.000 1.198 493 R CB 0.203 30.420 30.300 -0.138 0.000 1.114 493 R HN 0.480 nan 8.270 nan 0.000 0.550 494 N N 1.244 119.901 118.700 -0.072 0.000 2.482 494 N HA -0.017 4.724 4.740 0.002 0.000 0.260 494 N C -1.765 173.709 175.510 -0.060 0.000 1.236 494 N CA -1.084 51.932 53.050 -0.056 0.000 0.938 494 N CB 0.758 39.224 38.487 -0.034 0.000 1.128 494 N HN 0.327 nan 8.380 nan 0.000 0.448 495 P HA -0.132 nan 4.420 nan 0.000 0.215 495 P C 1.305 178.581 177.300 -0.040 0.000 1.153 495 P CA 1.116 64.188 63.100 -0.048 0.000 0.853 495 P CB -0.035 31.644 31.700 -0.036 0.000 0.788 496 G N 0.042 108.824 108.800 -0.030 0.000 2.507 496 G HA2 -0.301 3.660 3.960 0.002 0.000 0.221 496 G HA3 -0.301 3.660 3.960 0.002 0.000 0.221 496 G C 1.421 176.306 174.900 -0.024 0.000 1.119 496 G CA 0.923 46.011 45.100 -0.021 0.000 0.751 496 G HN 0.331 nan 8.290 nan 0.000 0.574 497 E N 0.004 120.183 120.200 -0.035 0.000 2.158 497 E HA 0.052 4.403 4.350 0.002 0.000 0.191 497 E C 2.544 179.104 176.600 -0.067 0.000 0.982 497 E CA 0.180 56.558 56.400 -0.038 0.000 0.823 497 E CB -0.150 29.527 29.700 -0.038 0.000 0.766 497 E HN 0.419 nan 8.360 nan 0.000 0.468 498 L N 1.016 122.189 121.223 -0.084 0.000 2.189 498 L HA -0.256 4.085 4.340 0.002 0.000 0.214 498 L C 2.551 179.375 176.870 -0.077 0.000 1.097 498 L CA 1.111 55.888 54.840 -0.104 0.000 0.764 498 L CB -0.922 41.088 42.059 -0.081 0.000 0.900 498 L HN 0.261 nan 8.230 nan 0.000 0.436 499 Q N 1.706 121.478 119.800 -0.046 0.000 2.028 499 Q HA -0.338 4.004 4.340 0.002 0.000 0.215 499 Q C 1.764 177.755 176.000 -0.014 0.000 1.041 499 Q CA 2.884 58.673 55.803 -0.023 0.000 0.897 499 Q CB -0.408 28.322 28.738 -0.012 0.000 1.017 499 Q HN 0.834 nan 8.270 nan 0.000 0.418 500 N N -0.714 117.981 118.700 -0.007 0.000 2.635 500 N HA 0.007 4.749 4.740 0.002 0.000 0.191 500 N C 0.160 175.701 175.510 0.052 0.000 1.155 500 N CA 0.381 53.450 53.050 0.032 0.000 0.927 500 N CB 0.148 38.676 38.487 0.070 0.000 0.976 500 N HN 0.343 nan 8.380 nan 0.000 0.448 501 G N -1.610 107.165 108.800 -0.042 0.000 2.627 501 G HA2 0.358 4.319 3.960 0.002 0.000 0.680 501 G HA3 0.358 4.319 3.960 0.002 0.000 0.680 501 G C -0.571 174.008 174.900 -0.536 0.000 1.341 501 G CA -0.693 44.366 45.100 -0.069 0.000 0.835 501 G HN 0.557 nan 8.290 nan 0.000 0.643 502 G N -0.772 107.806 108.800 -0.369 0.000 2.634 502 G HA2 0.766 4.728 3.960 0.002 0.000 0.309 502 G HA3 0.766 4.728 3.960 0.002 0.000 0.309 502 G C -1.341 173.456 174.900 -0.172 0.000 1.299 502 G CA -0.838 44.012 45.100 -0.417 0.000 0.798 502 G HN 1.103 nan 8.290 nan 0.000 0.490 503 L N 1.150 122.285 121.223 -0.147 0.000 2.325 503 L HA 0.429 4.770 4.340 0.002 0.000 0.281 503 L C 0.244 177.086 176.870 -0.046 0.000 1.004 503 L CA -0.650 54.065 54.840 -0.208 0.000 0.823 503 L CB 1.955 43.678 42.059 -0.559 0.000 1.236 503 L HN 0.701 nan 8.230 nan 0.000 0.415 504 E N 2.559 122.742 120.200 -0.028 0.000 2.417 504 E HA 0.144 4.495 4.350 0.002 0.000 0.261 504 E C 0.993 177.603 176.600 0.015 0.000 1.000 504 E CA 0.990 57.392 56.400 0.004 0.000 0.919 504 E CB 0.491 30.198 29.700 0.012 0.000 0.955 504 E HN 0.853 nan 8.360 nan 0.000 0.455 505 G N 2.663 111.477 108.800 0.023 0.000 2.175 505 G HA2 -0.293 3.668 3.960 0.002 0.000 0.244 505 G HA3 -0.293 3.668 3.960 0.002 0.000 0.244 505 G C 0.284 175.211 174.900 0.045 0.000 0.982 505 G CA 0.010 45.127 45.100 0.028 0.000 0.641 505 G HN 0.873 nan 8.290 nan 0.000 0.527 506 A N -0.019 122.845 122.820 0.074 0.000 2.462 506 A HA 0.622 4.943 4.320 0.002 0.000 0.243 506 A C 0.847 178.457 177.584 0.042 0.000 1.076 506 A CA 0.507 52.609 52.037 0.108 0.000 0.773 506 A CB 0.690 19.841 19.000 0.251 0.000 1.010 506 A HN 1.204 nan 8.150 nan 0.000 0.493 507 V N 3.031 122.958 119.914 0.021 0.000 2.649 507 V HA 0.119 4.240 4.120 0.002 0.000 0.292 507 V C 0.781 176.844 176.094 -0.052 0.000 1.055 507 V CA -0.397 61.893 62.300 -0.017 0.000 1.023 507 V CB 1.092 32.901 31.823 -0.023 0.000 0.992 507 V HN 0.935 nan 8.190 nan 0.000 0.480 508 N N 4.855 123.516 118.700 -0.066 0.000 2.511 508 N HA 0.459 5.200 4.740 0.002 0.000 0.249 508 N C -1.266 174.188 175.510 -0.093 0.000 0.971 508 N CA -0.473 52.517 53.050 -0.099 0.000 0.938 508 N CB 0.764 39.199 38.487 -0.087 0.000 1.131 508 N HN 0.612 nan 8.380 nan 0.000 0.505 509 I N 4.663 125.166 120.570 -0.111 0.000 2.448 509 I HA 0.323 4.494 4.170 0.002 0.000 0.281 509 I C -2.428 173.630 176.117 -0.099 0.000 1.027 509 I CA -2.117 59.127 61.300 -0.094 0.000 1.111 509 I CB 2.079 40.022 38.000 -0.095 0.000 1.236 509 I HN 0.282 nan 8.210 nan 0.000 0.452 510 P HA 0.039 nan 4.420 nan 0.000 0.275 510 P C 1.272 178.532 177.300 -0.067 0.000 1.228 510 P CA -0.353 62.698 63.100 -0.081 0.000 0.786 510 P CB 0.923 32.586 31.700 -0.061 0.000 0.927 511 V N 0.104 119.978 119.914 -0.066 0.000 2.370 511 V HA -0.270 3.851 4.120 0.002 0.000 0.252 511 V C 1.112 177.185 176.094 -0.036 0.000 1.068 511 V CA 2.075 64.345 62.300 -0.051 0.000 1.061 511 V CB -1.291 30.511 31.823 -0.035 0.000 0.656 511 V HN 0.409 nan 8.190 nan 0.000 0.455 512 D N 0.132 120.514 120.400 -0.029 0.000 2.349 512 D HA 0.025 4.666 4.640 0.002 0.000 0.224 512 D C 1.771 178.060 176.300 -0.018 0.000 1.029 512 D CA 0.804 54.793 54.000 -0.019 0.000 0.879 512 D CB 0.089 40.881 40.800 -0.014 0.000 0.906 512 D HN 0.743 nan 8.370 nan 0.000 0.528 513 E N -0.370 119.815 120.200 -0.025 0.000 2.526 513 E HA 0.056 4.408 4.350 0.002 0.000 0.208 513 E C 1.551 178.138 176.600 -0.020 0.000 0.997 513 E CA -0.248 56.141 56.400 -0.018 0.000 0.961 513 E CB 0.502 30.191 29.700 -0.019 0.000 1.030 513 E HN 0.004 nan 8.360 nan 0.000 0.483 514 L N 2.025 123.227 121.223 -0.034 0.000 2.042 514 L HA -0.157 4.184 4.340 0.002 0.000 0.210 514 L C 2.417 179.270 176.870 -0.028 0.000 1.076 514 L CA 1.909 56.721 54.840 -0.046 0.000 0.749 514 L CB -0.270 41.748 42.059 -0.067 0.000 0.893 514 L HN -0.009 nan 8.230 nan 0.000 0.432 515 R N -0.692 119.798 120.500 -0.017 0.000 2.081 515 R HA -0.177 4.164 4.340 0.002 0.000 0.235 515 R C 1.672 177.986 176.300 0.024 0.000 1.131 515 R CA 1.920 58.019 56.100 -0.002 0.000 0.960 515 R CB -0.351 29.948 30.300 -0.002 0.000 0.856 515 R HN 0.414 nan 8.270 nan 0.000 0.436 516 D N -0.198 120.218 120.400 0.026 0.000 2.312 516 D HA -0.066 4.575 4.640 0.002 0.000 0.211 516 D C 1.066 177.432 176.300 0.110 0.000 0.964 516 D CA 0.910 54.940 54.000 0.050 0.000 0.877 516 D CB 0.105 40.925 40.800 0.032 0.000 0.924 516 D HN 0.271 nan 8.370 nan 0.000 0.515 517 R N -0.426 120.122 120.500 0.080 0.000 2.509 517 R HA 0.300 4.641 4.340 0.002 0.000 0.300 517 R C 1.641 177.942 176.300 0.001 0.000 0.985 517 R CA -0.196 55.941 56.100 0.063 0.000 1.092 517 R CB 0.255 30.549 30.300 -0.010 0.000 1.237 517 R HN 0.078 nan 8.270 nan 0.000 0.546 518 M N 0.950 120.595 119.600 0.075 0.000 2.319 518 M HA -0.127 4.354 4.480 0.002 0.000 0.265 518 M C 2.035 178.376 176.300 0.069 0.000 1.068 518 M CA 1.563 56.877 55.300 0.022 0.000 1.118 518 M CB 0.047 32.683 32.600 0.060 0.000 1.395 518 M HN 0.260 nan 8.290 nan 0.000 0.435 519 H N -1.075 118.031 119.070 0.060 0.000 2.521 519 H HA -0.055 4.502 4.556 0.002 0.000 0.286 519 H C 1.075 176.444 175.328 0.067 0.000 1.034 519 H CA 1.299 57.393 56.048 0.078 0.000 1.278 519 H CB -0.845 28.944 29.762 0.045 0.000 1.386 519 H HN 0.538 nan 8.280 nan 0.000 0.567 520 E N 0.982 120.848 120.200 -0.556 0.000 2.267 520 E HA 0.005 4.356 4.350 0.002 0.000 0.197 520 E C 0.299 176.835 176.600 -0.106 0.000 0.998 520 E CA 0.308 56.498 56.400 -0.350 0.000 0.830 520 E CB 0.133 29.644 29.700 -0.314 0.000 0.751 520 E HN 0.459 nan 8.360 nan 0.000 0.491 521 L N 2.740 123.955 121.223 -0.014 0.000 2.282 521 L HA 0.322 4.663 4.340 0.002 0.000 0.288 521 L C -2.189 174.821 176.870 0.234 0.000 1.033 521 L CA -2.270 52.616 54.840 0.077 0.000 0.807 521 L CB 0.848 42.897 42.059 -0.017 0.000 1.209 521 L HN -0.179 nan 8.230 nan 0.000 0.423 522 P HA 0.119 nan 4.420 nan 0.000 0.286 522 P C -0.281 177.101 177.300 0.136 0.000 1.269 522 P CA -0.604 62.566 63.100 0.117 0.000 0.787 522 P CB 1.615 33.352 31.700 0.061 0.000 0.920 523 K N 2.713 123.088 120.400 -0.042 0.000 2.432 523 K HA -0.069 4.252 4.320 0.002 0.000 0.196 523 K C 0.989 177.523 176.600 -0.111 0.000 1.038 523 K CA 0.900 57.019 56.287 -0.279 0.000 0.986 523 K CB -0.072 32.082 32.500 -0.578 0.000 0.782 523 K HN 0.399 nan 8.250 nan 0.000 0.485 524 D N -0.016 120.364 120.400 -0.035 0.000 2.336 524 D HA -0.043 4.598 4.640 0.002 0.000 0.229 524 D C -0.339 175.974 176.300 0.023 0.000 1.061 524 D CA 0.256 54.249 54.000 -0.012 0.000 0.875 524 D CB 0.281 41.077 40.800 -0.007 0.000 0.904 524 D HN 0.056 nan 8.370 nan 0.000 0.525 525 K N 1.224 121.659 120.400 0.057 0.000 2.316 525 K HA 0.183 4.505 4.320 0.002 0.000 0.251 525 K C -0.374 176.291 176.600 0.109 0.000 0.934 525 K CA -0.786 55.546 56.287 0.075 0.000 0.802 525 K CB 2.317 34.859 32.500 0.070 0.000 1.171 525 K HN 0.076 nan 8.250 nan 0.000 0.426 526 E N 3.823 124.077 120.200 0.090 0.000 2.324 526 E HA 0.083 4.435 4.350 0.002 0.000 0.271 526 E C -0.389 176.273 176.600 0.103 0.000 1.028 526 E CA -0.330 56.133 56.400 0.104 0.000 0.890 526 E CB 0.472 30.227 29.700 0.091 0.000 1.004 526 E HN 0.224 nan 8.360 nan 0.000 0.431 527 I N 4.654 125.290 120.570 0.111 0.000 2.342 527 I HA 0.175 4.346 4.170 0.002 0.000 0.291 527 I C -0.096 176.078 176.117 0.094 0.000 1.010 527 I CA -0.888 60.458 61.300 0.077 0.000 1.308 527 I CB 0.704 38.711 38.000 0.013 0.000 1.400 527 I HN 0.653 nan 8.210 nan 0.000 0.488 528 I N 7.371 127.999 120.570 0.097 0.000 2.312 528 I HA 0.408 4.579 4.170 0.002 0.000 0.290 528 I C 0.276 176.489 176.117 0.160 0.000 1.008 528 I CA -0.422 60.953 61.300 0.124 0.000 1.226 528 I CB 1.122 39.188 38.000 0.110 0.000 1.371 528 I HN 0.263 nan 8.210 nan 0.000 0.468 529 I N 7.425 128.097 120.570 0.171 0.000 2.493 529 I HA 0.502 4.673 4.170 0.002 0.000 0.298 529 I C -0.593 175.679 176.117 0.258 0.000 0.998 529 I CA -0.753 60.637 61.300 0.150 0.000 1.137 529 I CB 2.003 40.068 38.000 0.110 0.000 1.310 529 I HN 0.438 nan 8.210 nan 0.000 0.445 530 F N 3.068 123.042 119.950 0.040 0.000 2.601 530 F HA 0.746 5.275 4.527 0.002 0.000 0.309 530 F C -0.412 175.417 175.800 0.049 0.000 1.089 530 F CA -0.581 57.453 58.000 0.058 0.000 0.940 530 F CB 1.558 40.596 39.000 0.064 0.000 1.273 530 F HN 0.485 nan 8.300 nan 0.000 0.450 531 S N 1.362 117.110 115.700 0.079 0.000 2.874 531 S HA 0.362 4.833 4.470 0.002 0.000 0.318 531 S C 0.549 175.272 174.600 0.205 0.000 1.109 531 S CA -0.281 57.922 58.200 0.007 0.000 0.878 531 S CB 1.498 64.706 63.200 0.013 0.000 1.307 531 S HN 0.827 nan 8.310 nan 0.000 0.592 532 Q N -0.350 119.544 119.800 0.155 0.000 2.135 532 Q HA 0.054 4.395 4.340 0.002 0.000 0.204 532 Q C 1.201 177.324 176.000 0.206 0.000 0.981 532 Q CA 2.204 58.133 55.803 0.210 0.000 0.856 532 Q CB -0.423 28.400 28.738 0.140 0.000 0.902 532 Q HN 0.590 nan 8.270 nan 0.000 0.425 533 V N -2.781 117.251 119.914 0.197 0.000 3.392 533 V HA 0.341 4.462 4.120 0.002 0.000 0.285 533 V C 0.777 177.051 176.094 0.301 0.000 1.582 533 V CA 0.551 62.998 62.300 0.246 0.000 1.034 533 V CB 1.241 33.195 31.823 0.218 0.000 0.846 533 V HN 0.435 nan 8.190 nan 0.000 0.431 534 G N 0.570 109.509 108.800 0.232 0.000 2.195 534 G HA2 -0.248 3.713 3.960 0.002 0.000 0.224 534 G HA3 -0.248 3.713 3.960 0.002 0.000 0.224 534 G C 0.621 175.614 174.900 0.155 0.000 0.990 534 G CA 0.483 45.711 45.100 0.212 0.000 0.639 534 G HN 0.369 nan 8.290 nan 0.000 0.514 535 L N 1.030 122.337 121.223 0.140 0.000 2.023 535 L HA 0.372 4.714 4.340 0.002 0.000 0.205 535 L C 2.692 179.607 176.870 0.074 0.000 1.073 535 L CA 2.689 57.591 54.840 0.103 0.000 0.745 535 L CB -0.771 41.346 42.059 0.097 0.000 0.900 535 L HN 0.294 nan 8.230 nan 0.000 0.435 536 R N -0.221 120.316 120.500 0.061 0.000 2.127 536 R HA -0.120 4.221 4.340 0.002 0.000 0.238 536 R C 2.194 178.515 176.300 0.036 0.000 1.134 536 R CA 1.156 57.276 56.100 0.034 0.000 0.975 536 R CB -1.030 29.277 30.300 0.011 0.000 0.865 536 R HN 0.623 nan 8.270 nan 0.000 0.447 537 G N 0.825 109.658 108.800 0.054 0.000 2.442 537 G HA2 -0.357 3.605 3.960 0.002 0.000 0.219 537 G HA3 -0.357 3.605 3.960 0.002 0.000 0.219 537 G C 1.224 176.189 174.900 0.108 0.000 1.141 537 G CA 1.118 46.261 45.100 0.071 0.000 0.763 537 G HN 0.332 nan 8.290 nan 0.000 0.554 538 N N -0.097 118.665 118.700 0.102 0.000 2.135 538 N HA -0.095 4.646 4.740 0.002 0.000 0.186 538 N C 2.227 177.821 175.510 0.141 0.000 1.027 538 N CA 1.358 54.481 53.050 0.122 0.000 0.849 538 N CB -0.218 38.319 38.487 0.083 0.000 1.002 538 N HN 0.102 nan 8.380 nan 0.000 0.425 539 V N 0.977 120.941 119.914 0.082 0.000 2.282 539 V HA -0.286 3.835 4.120 0.002 0.000 0.249 539 V C 2.443 178.562 176.094 0.042 0.000 1.057 539 V CA 2.067 64.397 62.300 0.051 0.000 1.032 539 V CB -1.357 30.482 31.823 0.026 0.000 0.645 539 V HN 0.514 nan 8.190 nan 0.000 0.447 540 A N -0.874 121.969 122.820 0.038 0.000 1.877 540 A HA -0.287 4.034 4.320 0.002 0.000 0.216 540 A C 2.178 179.771 177.584 0.015 0.000 1.186 540 A CA 2.185 54.224 52.037 0.003 0.000 0.620 540 A CB -0.877 18.113 19.000 -0.016 0.000 0.822 540 A HN 0.682 nan 8.150 nan 0.000 0.443 541 Y N 0.479 120.766 120.300 -0.022 0.000 2.114 541 Y HA -0.277 4.274 4.550 0.002 0.000 0.282 541 Y C 2.516 178.414 175.900 -0.003 0.000 1.165 541 Y CA 2.265 60.360 58.100 -0.008 0.000 1.148 541 Y CB -0.125 38.346 38.460 0.018 0.000 0.972 541 Y HN 0.156 nan 8.280 nan 0.000 0.504 542 R N 0.643 121.157 120.500 0.024 0.000 2.070 542 R HA -0.174 4.167 4.340 0.002 0.000 0.233 542 R C 2.247 178.477 176.300 -0.117 0.000 1.137 542 R CA 1.884 57.948 56.100 -0.061 0.000 0.945 542 R CB -1.090 29.246 30.300 0.059 0.000 0.845 542 R HN 0.587 nan 8.270 nan 0.000 0.430 543 Q N 0.396 120.153 119.800 -0.071 0.000 2.096 543 Q HA -0.175 4.167 4.340 0.002 0.000 0.208 543 Q C 2.290 178.232 176.000 -0.097 0.000 0.993 543 Q CA 1.712 57.472 55.803 -0.071 0.000 0.862 543 Q CB -0.296 28.404 28.738 -0.064 0.000 0.915 543 Q HN 0.307 nan 8.270 nan 0.000 0.416 544 L N -0.578 120.542 121.223 -0.171 0.000 2.093 544 L HA -0.134 4.207 4.340 0.002 0.000 0.208 544 L C 2.348 179.184 176.870 -0.056 0.000 1.085 544 L CA 0.507 55.236 54.840 -0.185 0.000 0.755 544 L CB -0.318 41.526 42.059 -0.359 0.000 0.904 544 L HN 0.066 nan 8.230 nan 0.000 0.435 545 V N 0.028 119.799 119.914 -0.238 0.000 2.591 545 V HA -0.141 3.981 4.120 0.002 0.000 0.249 545 V C 2.031 178.068 176.094 -0.096 0.000 1.053 545 V CA 1.280 63.441 62.300 -0.232 0.000 1.068 545 V CB -0.380 31.074 31.823 -0.615 0.000 0.689 545 V HN 0.472 nan 8.190 nan 0.000 0.462 546 N N 0.726 119.375 118.700 -0.084 0.000 2.453 546 N HA -0.059 4.682 4.740 0.002 0.000 0.183 546 N C 1.263 176.778 175.510 0.008 0.000 1.041 546 N CA 0.736 53.769 53.050 -0.030 0.000 0.900 546 N CB -0.281 38.191 38.487 -0.025 0.000 0.961 546 N HN 0.464 nan 8.380 nan 0.000 0.443 547 N N 0.111 118.840 118.700 0.049 0.000 2.268 547 N HA 0.062 4.804 4.740 0.002 0.000 0.204 547 N C 0.637 176.195 175.510 0.080 0.000 1.124 547 N CA 0.306 53.416 53.050 0.099 0.000 0.838 547 N CB 0.666 39.267 38.487 0.191 0.000 0.994 547 N HN 0.227 nan 8.380 nan 0.000 0.489 548 G N 0.646 109.473 108.800 0.046 0.000 2.143 548 G HA2 -0.290 3.671 3.960 0.002 0.000 0.248 548 G HA3 -0.290 3.671 3.960 0.002 0.000 0.248 548 G C -0.305 174.576 174.900 -0.032 0.000 0.991 548 G CA -0.055 45.038 45.100 -0.012 0.000 0.689 548 G HN 0.315 nan 8.290 nan 0.000 0.522 549 Y N 0.161 120.428 120.300 -0.055 0.000 2.301 549 Y HA 0.563 5.115 4.550 0.002 0.000 0.328 549 Y C 1.522 177.394 175.900 -0.047 0.000 1.242 549 Y CA -0.441 57.632 58.100 -0.045 0.000 1.323 549 Y CB 0.591 39.022 38.460 -0.049 0.000 1.266 549 Y HN 0.148 nan 8.280 nan 0.000 0.527 550 R N 1.420 122.008 120.500 0.147 0.000 2.357 550 R HA 0.725 5.066 4.340 0.002 0.000 0.296 550 R C -0.810 175.572 176.300 0.138 0.000 1.052 550 R CA -0.421 55.746 56.100 0.112 0.000 0.988 550 R CB 0.751 31.105 30.300 0.090 0.000 1.025 550 R HN 0.739 nan 8.270 nan 0.000 0.469 551 A N 3.027 125.939 122.820 0.154 0.000 2.594 551 A HA 0.656 4.977 4.320 0.002 0.000 0.295 551 A C -1.022 176.777 177.584 0.359 0.000 1.071 551 A CA -0.892 51.273 52.037 0.214 0.000 0.685 551 A CB 1.737 20.809 19.000 0.120 0.000 1.285 551 A HN 0.695 nan 8.150 nan 0.000 0.405 552 R N 0.376 121.037 120.500 0.269 0.000 2.744 552 R HA 0.500 4.841 4.340 0.002 0.000 0.279 552 R C -1.268 175.113 176.300 0.134 0.000 0.977 552 R CA -0.892 55.305 56.100 0.163 0.000 0.906 552 R CB 2.182 32.530 30.300 0.080 0.000 1.197 552 R HN 0.760 nan 8.270 nan 0.000 0.463 553 N N 1.340 120.031 118.700 -0.015 0.000 2.399 553 N HA 0.208 4.949 4.740 0.002 0.000 0.295 553 N C -1.316 174.222 175.510 0.047 0.000 1.048 553 N CA -0.716 52.354 53.050 0.032 0.000 0.886 553 N CB 1.138 39.598 38.487 -0.045 0.000 1.185 553 N HN 0.399 nan 8.380 nan 0.000 0.487 554 L N 5.020 126.327 121.223 0.140 0.000 2.485 554 L HA 0.349 4.690 4.340 0.002 0.000 0.279 554 L C -0.669 176.329 176.870 0.213 0.000 1.124 554 L CA -0.114 54.830 54.840 0.172 0.000 0.888 554 L CB -0.343 41.865 42.059 0.248 0.000 1.217 554 L HN 0.455 nan 8.230 nan 0.000 0.464 555 I N 6.373 127.066 120.570 0.204 0.000 2.533 555 I HA 0.227 4.398 4.170 0.002 0.000 0.284 555 I C 1.513 177.913 176.117 0.471 0.000 1.109 555 I CA 0.798 62.289 61.300 0.320 0.000 1.412 555 I CB -0.147 38.050 38.000 0.330 0.000 1.396 555 I HN 0.888 nan 8.210 nan 0.000 0.543 556 G N 4.336 113.409 108.800 0.454 0.000 2.217 556 G HA2 -0.100 3.861 3.960 0.002 0.000 0.246 556 G HA3 -0.100 3.861 3.960 0.002 0.000 0.246 556 G C 0.776 175.907 174.900 0.385 0.000 0.990 556 G CA 0.275 45.670 45.100 0.491 0.000 0.627 556 G HN 1.552 nan 8.290 nan 0.000 0.522 557 G N -1.108 107.890 108.800 0.331 0.000 2.697 557 G HA2 -0.073 3.888 3.960 0.002 0.000 0.240 557 G HA3 -0.073 3.888 3.960 0.002 0.000 0.240 557 G C 0.451 175.532 174.900 0.303 0.000 1.346 557 G CA 0.723 46.017 45.100 0.322 0.000 0.887 557 G HN 1.502 nan 8.290 nan 0.000 0.569 558 Y N 1.212 121.647 120.300 0.225 0.000 2.207 558 Y HA -0.141 4.410 4.550 0.002 0.000 0.287 558 Y C 3.109 179.094 175.900 0.142 0.000 1.156 558 Y CA 2.809 60.994 58.100 0.142 0.000 1.182 558 Y CB -0.286 38.280 38.460 0.178 0.000 0.979 558 Y HN 0.643 nan 8.280 nan 0.000 0.521 559 R N -0.785 119.761 120.500 0.076 0.000 2.097 559 R HA -0.189 4.153 4.340 0.002 0.000 0.236 559 R C 2.089 178.377 176.300 -0.021 0.000 1.135 559 R CA 2.371 58.457 56.100 -0.023 0.000 0.934 559 R CB -0.683 29.481 30.300 -0.227 0.000 0.846 559 R HN 0.287 nan 8.270 nan 0.000 0.431 560 T N 0.061 114.605 114.554 -0.016 0.000 2.788 560 T HA -0.200 4.151 4.350 0.002 0.000 0.268 560 T C 1.348 175.896 174.700 -0.253 0.000 1.044 560 T CA 1.574 63.619 62.100 -0.093 0.000 1.139 560 T CB -0.413 68.352 68.868 -0.171 0.000 0.867 560 T HN 0.428 nan 8.240 nan 0.000 0.454 561 Y N 1.865 122.014 120.300 -0.253 0.000 2.114 561 Y HA -0.137 4.414 4.550 0.002 0.000 0.284 561 Y C 2.560 178.204 175.900 -0.427 0.000 1.143 561 Y CA 1.716 59.655 58.100 -0.268 0.000 1.135 561 Y CB -0.119 38.224 38.460 -0.194 0.000 0.980 561 Y HN -0.019 nan 8.280 nan 0.000 0.499 562 K N -0.348 119.850 120.400 -0.336 0.000 2.044 562 K HA -0.233 4.088 4.320 0.002 0.000 0.210 562 K C 1.644 177.895 176.600 -0.582 0.000 1.049 562 K CA 2.127 58.100 56.287 -0.523 0.000 0.927 562 K CB -0.502 31.591 32.500 -0.677 0.000 0.713 562 K HN 0.394 nan 8.250 nan 0.000 0.443 563 F N 0.018 119.665 119.950 -0.507 0.000 2.780 563 F HA 0.103 4.631 4.527 0.002 0.000 0.299 563 F C 1.998 177.455 175.800 -0.572 0.000 1.146 563 F CA 0.395 58.032 58.000 -0.605 0.000 1.428 563 F CB 0.098 38.451 39.000 -1.079 0.000 1.115 563 F HN 0.085 nan 8.300 nan 0.000 0.583 564 A N -0.581 121.942 122.820 -0.494 0.000 2.168 564 A HA 0.014 4.335 4.320 0.002 0.000 0.215 564 A C 1.324 178.696 177.584 -0.353 0.000 1.152 564 A CA 0.864 52.574 52.037 -0.544 0.000 0.716 564 A CB -0.643 17.812 19.000 -0.908 0.000 0.794 564 A HN 0.257 nan 8.150 nan 0.000 0.465 565 S N 0.000 115.490 115.700 -0.350 0.000 2.498 565 S HA 0.000 4.471 4.470 0.002 0.000 0.327 565 S CA 0.000 58.057 58.200 -0.238 0.000 1.107 565 S CB 0.000 63.047 63.200 -0.256 0.000 0.593 565 S HN 0.000 nan 8.310 nan 0.000 0.517