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 2x56_1_A DATA FIRST_RESID 5 DATA SEQUENCE LIPNISPDSF TVAASTGMLS GKSHEMLYDA ETGRKISQLD WKIKNVAILK DATA SEQUENCE GDISWDPYSF LTLNARGWTS LASGSGNMDD YDWMNENQSE WTDHSSHPAT DATA SEQUENCE NVNHANEYDL NVKGWLLQDE NYKAGITAGY QETRFSWTAT GGSYSYNNGA DATA SEQUENCE YTGNFPKGVR VIGYNQRFSM PYIGLAGQYR INDFELNALF KFSDWVRAHD DATA SEQUENCE NDEHYMRDLT FREKTSGSRY YGTVINAGYY VTPNAKVFAE FTYSKYDEXX DATA SEQUENCE XXXXXXXXXX XXXXSIGGDA AGISNKNYTV TAGLQYRF 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.840 176.870 -0.049 0.000 1.165 5 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 5 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 6 I N -0.906 119.608 120.570 -0.095 0.000 2.982 6 I HA 0.693 4.862 4.170 -0.002 0.000 0.312 6 I C -2.266 173.691 176.117 -0.267 0.000 1.041 6 I CA -2.178 59.023 61.300 -0.165 0.000 1.053 6 I CB 1.446 39.352 38.000 -0.157 0.000 1.248 6 I HN 0.033 nan 8.210 nan 0.000 0.471 7 P HA 0.068 nan 4.420 nan 0.000 0.266 7 P C -1.149 175.927 177.300 -0.373 0.000 1.195 7 P CA 0.054 62.756 63.100 -0.663 0.000 0.768 7 P CB 0.254 31.329 31.700 -1.041 0.000 0.838 8 N N 3.061 121.579 118.700 -0.304 0.000 2.420 8 N HA 0.263 5.002 4.740 -0.002 0.000 0.249 8 N C -1.195 174.199 175.510 -0.193 0.000 1.033 8 N CA -0.062 52.867 53.050 -0.202 0.000 0.944 8 N CB -0.318 38.074 38.487 -0.158 0.000 1.113 8 N HN 0.229 nan 8.380 nan 0.000 0.502 9 I N 2.159 122.635 120.570 -0.157 0.000 2.439 9 I HA 0.259 4.428 4.170 -0.002 0.000 0.285 9 I C -0.328 175.743 176.117 -0.078 0.000 1.021 9 I CA -0.599 60.627 61.300 -0.124 0.000 1.091 9 I CB 1.618 39.534 38.000 -0.139 0.000 1.242 9 I HN 0.356 nan 8.210 nan 0.000 0.439 10 S N 6.885 122.555 115.700 -0.049 0.000 2.681 10 S HA 0.602 5.071 4.470 -0.002 0.000 0.299 10 S C -2.475 172.127 174.600 0.004 0.000 1.113 10 S CA -1.278 56.911 58.200 -0.017 0.000 1.013 10 S CB 1.448 64.647 63.200 -0.001 0.000 1.076 10 S HN 0.423 nan 8.310 nan 0.000 0.534 11 P HA 0.271 nan 4.420 nan 0.000 0.275 11 P C -0.298 177.030 177.300 0.046 0.000 1.228 11 P CA 0.250 63.357 63.100 0.012 0.000 0.786 11 P CB 0.284 31.993 31.700 0.015 0.000 0.927 12 D N -0.585 119.832 120.400 0.029 0.000 3.076 12 D HA -0.147 4.492 4.640 -0.002 0.000 0.218 12 D C -0.064 176.453 176.300 0.363 0.000 1.156 12 D CA 1.393 55.490 54.000 0.162 0.000 0.921 12 D CB -1.418 39.479 40.800 0.161 0.000 1.113 12 D HN 0.500 nan 8.370 nan 0.000 0.418 13 S N -0.656 115.200 115.700 0.261 0.000 2.681 13 S HA 0.717 5.186 4.470 -0.002 0.000 0.270 13 S C 0.110 175.007 174.600 0.494 0.000 1.209 13 S CA -0.310 58.058 58.200 0.280 0.000 0.988 13 S CB 1.503 64.754 63.200 0.084 0.000 1.006 13 S HN 0.568 nan 8.310 nan 0.000 0.558 14 F N -1.837 118.290 119.950 0.295 0.000 2.645 14 F HA 0.782 5.308 4.527 -0.002 0.000 0.310 14 F C -0.572 175.405 175.800 0.295 0.000 1.102 14 F CA -0.793 57.396 58.000 0.316 0.000 0.952 14 F CB 1.270 40.440 39.000 0.282 0.000 1.326 14 F HN 0.807 nan 8.300 nan 0.000 0.456 15 T N -0.142 114.646 114.554 0.391 0.000 2.912 15 T HA 0.840 5.189 4.350 -0.002 0.000 0.288 15 T C -1.330 173.615 174.700 0.408 0.000 1.030 15 T CA -0.800 61.455 62.100 0.258 0.000 1.020 15 T CB 1.702 70.656 68.868 0.144 0.000 1.056 15 T HN 0.764 nan 8.240 nan 0.000 0.480 16 V N 1.105 121.246 119.914 0.379 0.000 2.588 16 V HA 0.865 4.984 4.120 -0.002 0.000 0.304 16 V C -0.104 176.159 176.094 0.281 0.000 1.042 16 V CA -0.850 61.674 62.300 0.374 0.000 0.877 16 V CB 1.345 33.465 31.823 0.494 0.000 0.996 16 V HN 1.412 nan 8.190 nan 0.000 0.425 17 A N 3.287 126.259 122.820 0.253 0.000 2.475 17 A HA 1.032 5.350 4.320 -0.002 0.000 0.301 17 A C -0.637 177.111 177.584 0.273 0.000 1.059 17 A CA -0.227 51.980 52.037 0.283 0.000 0.710 17 A CB 2.025 21.186 19.000 0.267 0.000 1.288 17 A HN 1.633 nan 8.150 nan 0.000 0.408 18 A N 0.840 123.819 122.820 0.266 0.000 2.449 18 A HA 0.933 5.252 4.320 -0.002 0.000 0.302 18 A C -0.235 177.435 177.584 0.143 0.000 1.048 18 A CA 0.140 52.294 52.037 0.196 0.000 0.708 18 A CB 1.406 20.486 19.000 0.134 0.000 1.274 18 A HN 2.348 nan 8.150 nan 0.000 0.410 19 S N 0.163 115.935 115.700 0.121 0.000 2.618 19 S HA 0.899 5.368 4.470 -0.002 0.000 0.277 19 S C -0.614 174.002 174.600 0.026 0.000 1.138 19 S CA -0.447 57.756 58.200 0.006 0.000 0.844 19 S CB 1.885 65.082 63.200 -0.006 0.000 1.127 19 S HN 1.324 nan 8.310 nan 0.000 0.474 20 T N -0.501 114.043 114.554 -0.018 0.000 2.903 20 T HA 0.855 5.204 4.350 -0.002 0.000 0.299 20 T C 0.090 174.781 174.700 -0.015 0.000 1.093 20 T CA 0.487 62.586 62.100 -0.002 0.000 1.002 20 T CB 1.078 69.946 68.868 -0.000 0.000 1.127 20 T HN 1.822 nan 8.240 nan 0.000 0.488 21 G N 2.220 111.012 108.800 -0.014 0.000 2.564 21 G HA2 0.405 4.364 3.960 -0.002 0.000 0.139 21 G HA3 0.405 4.364 3.960 -0.002 0.000 0.139 21 G C -1.823 173.052 174.900 -0.042 0.000 1.147 21 G CA -0.484 44.605 45.100 -0.018 0.000 1.031 21 G HN 0.804 nan 8.290 nan 0.000 0.482 22 M N 0.281 119.842 119.600 -0.065 0.000 2.457 22 M HA 0.788 5.267 4.480 -0.002 0.000 0.300 22 M C -1.645 174.528 176.300 -0.211 0.000 1.141 22 M CA -0.799 54.443 55.300 -0.098 0.000 0.901 22 M CB 2.340 34.914 32.600 -0.043 0.000 1.687 22 M HN 0.748 nan 8.290 nan 0.000 0.449 23 L N 2.748 123.821 121.223 -0.250 0.000 2.313 23 L HA 0.820 5.159 4.340 -0.002 0.000 0.283 23 L C -1.289 175.390 176.870 -0.319 0.000 1.013 23 L CA 0.440 55.065 54.840 -0.358 0.000 0.816 23 L CB 1.812 43.660 42.059 -0.352 0.000 1.236 23 L HN 0.694 nan 8.230 nan 0.000 0.419 24 S N 2.378 117.756 115.700 -0.538 0.000 2.599 24 S HA 1.029 5.498 4.470 -0.002 0.000 0.287 24 S C -0.365 174.050 174.600 -0.307 0.000 1.105 24 S CA -0.121 57.824 58.200 -0.425 0.000 0.899 24 S CB 1.859 64.728 63.200 -0.551 0.000 1.100 24 S HN 1.200 nan 8.310 nan 0.000 0.482 25 G N 0.951 109.709 108.800 -0.070 0.000 2.317 25 G HA2 0.498 4.457 3.960 -0.002 0.000 0.293 25 G HA3 0.498 4.457 3.960 -0.002 0.000 0.293 25 G C -2.204 172.726 174.900 0.050 0.000 1.287 25 G CA -0.669 44.437 45.100 0.009 0.000 0.850 25 G HN 0.627 nan 8.290 nan 0.000 0.515 26 K N -0.076 120.327 120.400 0.005 0.000 2.571 26 K HA 0.610 4.928 4.320 -0.002 0.000 0.252 26 K C -1.138 175.378 176.600 -0.140 0.000 0.956 26 K CA -0.488 55.780 56.287 -0.032 0.000 0.822 26 K CB 1.735 34.214 32.500 -0.035 0.000 1.286 26 K HN 0.593 nan 8.250 nan 0.000 0.439 27 S N 1.585 117.225 115.700 -0.099 0.000 2.578 27 S HA 0.474 4.943 4.470 -0.002 0.000 0.301 27 S C -1.237 173.307 174.600 -0.093 0.000 1.091 27 S CA -0.647 57.524 58.200 -0.049 0.000 1.032 27 S CB 0.917 64.231 63.200 0.190 0.000 1.064 27 S HN 0.562 nan 8.310 nan 0.000 0.508 28 H N 0.728 119.931 119.070 0.221 0.000 2.529 28 H HA 0.396 4.951 4.556 -0.002 0.000 0.348 28 H C -0.538 174.907 175.328 0.195 0.000 1.079 28 H CA -0.578 55.572 56.048 0.170 0.000 1.198 28 H CB 1.417 31.264 29.762 0.141 0.000 1.521 28 H HN 0.532 nan 8.280 nan 0.000 0.514 29 E N 4.140 124.480 120.200 0.235 0.000 2.129 29 E HA 0.309 4.658 4.350 -0.002 0.000 0.268 29 E C -1.265 175.363 176.600 0.046 0.000 0.900 29 E CA -0.902 55.565 56.400 0.110 0.000 0.755 29 E CB 0.893 30.480 29.700 -0.189 0.000 1.117 29 E HN 0.407 nan 8.360 nan 0.000 0.410 30 M N 4.431 124.059 119.600 0.048 0.000 2.456 30 M HA 0.420 4.899 4.480 -0.002 0.000 0.324 30 M C -1.605 174.607 176.300 -0.147 0.000 1.124 30 M CA -0.888 54.355 55.300 -0.096 0.000 0.959 30 M CB 1.735 34.289 32.600 -0.076 0.000 1.692 30 M HN 0.559 nan 8.290 nan 0.000 0.444 31 L N 4.214 125.265 121.223 -0.287 0.000 2.406 31 L HA 0.621 4.960 4.340 -0.002 0.000 0.272 31 L C -2.052 174.619 176.870 -0.332 0.000 0.980 31 L CA -0.134 54.589 54.840 -0.195 0.000 0.831 31 L CB 1.161 43.150 42.059 -0.118 0.000 1.253 31 L HN 0.660 nan 8.230 nan 0.000 0.406 32 Y N 1.792 122.097 120.300 0.008 0.000 2.528 32 Y HA 0.430 4.979 4.550 -0.002 0.000 0.335 32 Y C 0.039 175.942 175.900 0.005 0.000 1.093 32 Y CA -0.615 57.480 58.100 -0.007 0.000 1.134 32 Y CB 1.314 39.764 38.460 -0.016 0.000 1.253 32 Y HN 0.532 nan 8.280 nan 0.000 0.478 33 D N 1.136 121.638 120.400 0.169 0.000 2.336 33 D HA 0.189 4.828 4.640 -0.002 0.000 0.249 33 D C 0.608 176.966 176.300 0.096 0.000 1.213 33 D CA 0.181 54.243 54.000 0.104 0.000 0.870 33 D CB 1.616 42.460 40.800 0.074 0.000 1.076 33 D HN 0.751 nan 8.370 nan 0.000 0.483 34 A N 4.393 127.260 122.820 0.078 0.000 2.070 34 A HA -0.151 4.168 4.320 -0.002 0.000 0.220 34 A C 1.864 179.466 177.584 0.030 0.000 1.159 34 A CA 1.149 53.217 52.037 0.052 0.000 0.656 34 A CB -0.203 18.825 19.000 0.047 0.000 0.800 34 A HN 0.715 nan 8.150 nan 0.000 0.453 35 E N -0.872 119.347 120.200 0.032 0.000 2.046 35 E HA -0.116 4.233 4.350 -0.002 0.000 0.190 35 E C 2.093 178.702 176.600 0.015 0.000 0.982 35 E CA 1.688 58.101 56.400 0.022 0.000 0.800 35 E CB -0.120 29.593 29.700 0.023 0.000 0.756 35 E HN 0.790 nan 8.360 nan 0.000 0.449 36 T N -3.940 110.627 114.554 0.021 0.000 3.001 36 T HA 0.285 4.634 4.350 -0.002 0.000 0.251 36 T C 1.547 176.250 174.700 0.005 0.000 1.040 36 T CA 0.425 62.533 62.100 0.013 0.000 0.985 36 T CB 0.880 69.759 68.868 0.018 0.000 1.011 36 T HN 0.281 nan 8.240 nan 0.000 0.509 37 G N 1.896 110.704 108.800 0.013 0.000 2.184 37 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.264 37 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.264 37 G C 0.146 175.083 174.900 0.062 0.000 0.975 37 G CA 0.243 45.336 45.100 -0.011 0.000 0.642 37 G HN 0.836 nan 8.290 nan 0.000 0.536 38 R N 0.718 121.260 120.500 0.069 0.000 2.491 38 R HA 0.391 4.729 4.340 -0.002 0.000 0.283 38 R C 0.690 177.045 176.300 0.093 0.000 1.072 38 R CA -0.225 55.903 56.100 0.046 0.000 1.048 38 R CB 0.302 30.610 30.300 0.014 0.000 0.983 38 R HN 0.248 nan 8.270 nan 0.000 0.450 39 K N 4.163 124.533 120.400 -0.050 0.000 2.379 39 K HA 0.050 4.369 4.320 -0.002 0.000 0.284 39 K C 0.561 177.030 176.600 -0.219 0.000 1.044 39 K CA 0.020 56.133 56.287 -0.290 0.000 0.974 39 K CB 0.582 32.720 32.500 -0.604 0.000 0.962 39 K HN 0.616 nan 8.250 nan 0.000 0.474 40 I N 1.249 121.766 120.570 -0.088 0.000 3.039 40 I HA 0.001 4.170 4.170 -0.002 0.000 0.270 40 I C 0.516 176.808 176.117 0.290 0.000 1.150 40 I CA 0.098 61.474 61.300 0.127 0.000 1.448 40 I CB 0.759 38.793 38.000 0.057 0.000 1.197 40 I HN 0.475 nan 8.210 nan 0.000 0.450 41 S N 0.290 116.071 115.700 0.134 0.000 2.540 41 S HA 0.478 4.947 4.470 -0.002 0.000 0.275 41 S C -1.197 173.476 174.600 0.122 0.000 1.123 41 S CA -0.450 57.844 58.200 0.158 0.000 0.907 41 S CB 1.629 64.820 63.200 -0.015 0.000 1.081 41 S HN 0.212 nan 8.310 nan 0.000 0.476 42 Q N 4.386 124.316 119.800 0.216 0.000 2.263 42 Q HA 0.523 4.862 4.340 -0.002 0.000 0.262 42 Q C -1.923 174.121 176.000 0.073 0.000 0.984 42 Q CA -0.674 55.215 55.803 0.144 0.000 0.813 42 Q CB 1.075 29.969 28.738 0.261 0.000 1.299 42 Q HN 0.738 nan 8.270 nan 0.000 0.428 43 L N 2.497 123.696 121.223 -0.041 0.000 2.322 43 L HA 0.615 4.954 4.340 -0.002 0.000 0.281 43 L C -0.829 175.917 176.870 -0.206 0.000 1.014 43 L CA -1.091 53.601 54.840 -0.246 0.000 0.815 43 L CB 1.587 43.374 42.059 -0.453 0.000 1.247 43 L HN 0.570 nan 8.230 nan 0.000 0.421 44 D N 2.748 122.991 120.400 -0.262 0.000 2.373 44 D HA 0.333 4.971 4.640 -0.002 0.000 0.227 44 D C -1.045 175.019 176.300 -0.393 0.000 1.091 44 D CA 0.104 54.064 54.000 -0.066 0.000 0.840 44 D CB 1.139 42.006 40.800 0.112 0.000 1.060 44 D HN 0.283 nan 8.370 nan 0.000 0.502 45 W N 2.575 123.663 121.300 -0.354 0.000 2.329 45 W HA 0.336 4.995 4.660 -0.002 0.000 0.312 45 W C 0.679 176.971 176.519 -0.377 0.000 1.054 45 W CA -0.836 56.102 57.345 -0.679 0.000 1.245 45 W CB 1.230 29.753 29.460 -1.561 0.000 1.255 45 W HN -0.127 nan 8.180 nan 0.000 0.436 46 K N 3.608 124.035 120.400 0.044 0.000 2.123 46 K HA 0.630 4.948 4.320 -0.002 0.000 0.259 46 K C -0.585 176.259 176.600 0.408 0.000 0.960 46 K CA -0.930 55.469 56.287 0.187 0.000 0.872 46 K CB 1.798 34.369 32.500 0.119 0.000 1.079 46 K HN 0.361 nan 8.250 nan 0.000 0.440 47 I N 3.156 123.908 120.570 0.303 0.000 2.382 47 I HA 0.163 4.332 4.170 -0.002 0.000 0.285 47 I C 0.651 176.838 176.117 0.117 0.000 1.007 47 I CA -0.381 61.062 61.300 0.239 0.000 1.142 47 I CB 1.528 39.612 38.000 0.140 0.000 1.289 47 I HN 0.540 nan 8.210 nan 0.000 0.453 48 K N 3.144 123.612 120.400 0.114 0.000 2.056 48 K HA 0.185 4.504 4.320 -0.002 0.000 0.205 48 K C 0.565 177.187 176.600 0.038 0.000 1.035 48 K CA 0.810 57.146 56.287 0.081 0.000 0.955 48 K CB 0.227 32.782 32.500 0.092 0.000 0.769 48 K HN 0.420 nan 8.250 nan 0.000 0.447 49 N N 0.634 119.353 118.700 0.032 0.000 2.620 49 N HA 0.120 4.859 4.740 -0.002 0.000 0.277 49 N C -1.564 173.945 175.510 -0.002 0.000 1.726 49 N CA -0.038 53.015 53.050 0.004 0.000 0.840 49 N CB 1.437 39.940 38.487 0.026 0.000 1.379 49 N HN -0.159 nan 8.380 nan 0.000 0.506 50 V N 1.252 121.158 119.914 -0.013 0.000 2.585 50 V HA 0.224 4.343 4.120 -0.002 0.000 0.296 50 V C 1.031 177.114 176.094 -0.019 0.000 1.035 50 V CA -0.448 61.852 62.300 -0.001 0.000 1.084 50 V CB 0.697 32.528 31.823 0.013 0.000 0.953 50 V HN 0.411 nan 8.190 nan 0.000 0.483 51 A N 7.431 130.254 122.820 0.004 0.000 2.409 51 A HA 0.664 4.983 4.320 -0.002 0.000 0.267 51 A C -0.159 177.434 177.584 0.016 0.000 1.127 51 A CA -0.237 51.803 52.037 0.004 0.000 0.795 51 A CB -0.135 18.876 19.000 0.018 0.000 1.061 51 A HN 0.943 nan 8.150 nan 0.000 0.502 52 I N -0.086 120.483 120.570 -0.001 0.000 3.042 52 I HA 0.846 5.015 4.170 -0.002 0.000 0.310 52 I C -1.214 174.936 176.117 0.056 0.000 1.117 52 I CA -1.326 59.998 61.300 0.040 0.000 1.003 52 I CB 2.058 40.041 38.000 -0.028 0.000 1.228 52 I HN 0.488 nan 8.210 nan 0.000 0.443 53 L N 3.017 124.310 121.223 0.117 0.000 2.362 53 L HA 0.610 4.948 4.340 -0.002 0.000 0.275 53 L C -1.025 175.961 176.870 0.193 0.000 0.998 53 L CA -0.127 54.784 54.840 0.119 0.000 0.820 53 L CB 1.642 43.761 42.059 0.100 0.000 1.270 53 L HN 0.637 nan 8.230 nan 0.000 0.415 54 K N 3.161 123.672 120.400 0.185 0.000 2.259 54 K HA 0.828 5.147 4.320 -0.002 0.000 0.252 54 K C -0.622 176.107 176.600 0.215 0.000 0.936 54 K CA -0.824 55.615 56.287 0.253 0.000 0.810 54 K CB 2.063 34.712 32.500 0.249 0.000 1.143 54 K HN 0.842 nan 8.250 nan 0.000 0.427 55 G N 0.927 109.855 108.800 0.214 0.000 2.571 55 G HA2 0.379 4.337 3.960 -0.002 0.000 0.304 55 G HA3 0.379 4.337 3.960 -0.002 0.000 0.304 55 G C -1.668 173.346 174.900 0.189 0.000 1.314 55 G CA -0.210 45.002 45.100 0.185 0.000 0.975 55 G HN 0.579 nan 8.290 nan 0.000 0.485 56 D N 0.816 121.329 120.400 0.188 0.000 2.977 56 D HA 0.416 5.054 4.640 -0.002 0.000 0.220 56 D C -1.208 175.204 176.300 0.186 0.000 1.267 56 D CA -0.317 53.789 54.000 0.177 0.000 0.884 56 D CB 2.331 43.229 40.800 0.162 0.000 1.667 56 D HN 0.277 nan 8.370 nan 0.000 0.536 57 I N 1.839 122.518 120.570 0.182 0.000 2.498 57 I HA 0.291 4.460 4.170 -0.002 0.000 0.290 57 I C -0.210 176.042 176.117 0.225 0.000 1.032 57 I CA -0.579 60.849 61.300 0.214 0.000 1.073 57 I CB 2.164 40.264 38.000 0.167 0.000 1.251 57 I HN 0.122 nan 8.210 nan 0.000 0.426 58 S N 4.474 120.345 115.700 0.285 0.000 2.526 58 S HA 0.591 5.060 4.470 -0.002 0.000 0.293 58 S C -1.849 173.016 174.600 0.441 0.000 1.092 58 S CA -0.475 57.906 58.200 0.302 0.000 0.980 58 S CB 2.033 65.383 63.200 0.251 0.000 1.048 58 S HN 0.521 nan 8.310 nan 0.000 0.483 59 W N 2.656 124.053 121.300 0.161 0.000 2.839 59 W HA 0.521 5.180 4.660 -0.002 0.000 0.334 59 W C -1.817 174.763 176.519 0.102 0.000 1.064 59 W CA -1.094 56.343 57.345 0.153 0.000 1.236 59 W CB 1.209 30.703 29.460 0.057 0.000 1.405 59 W HN 0.424 nan 8.180 nan 0.000 0.478 60 D N 7.979 128.342 120.400 -0.062 0.000 2.540 60 D HA 0.187 4.826 4.640 -0.002 0.000 0.251 60 D C -1.422 174.485 176.300 -0.655 0.000 1.159 60 D CA -1.507 52.328 54.000 -0.276 0.000 0.974 60 D CB 1.236 42.011 40.800 -0.041 0.000 0.996 60 D HN 0.166 nan 8.370 nan 0.000 0.512 61 P HA -0.157 nan 4.420 nan 0.000 0.218 61 P C -0.187 176.401 177.300 -1.187 0.000 1.148 61 P CA 1.171 63.402 63.100 -1.449 0.000 0.822 61 P CB 0.349 30.971 31.700 -1.796 0.000 0.784 62 Y N -1.829 118.151 120.300 -0.533 0.000 2.634 62 Y HA 0.255 4.804 4.550 -0.002 0.000 0.340 62 Y C 1.975 177.633 175.900 -0.404 0.000 1.058 62 Y CA -0.718 57.071 58.100 -0.518 0.000 1.081 62 Y CB 0.727 38.571 38.460 -1.027 0.000 1.295 62 Y HN -0.309 nan 8.280 nan 0.000 0.487 63 S N -0.137 115.536 115.700 -0.046 0.000 2.447 63 S HA -0.166 4.303 4.470 -0.002 0.000 0.233 63 S C 0.981 175.689 174.600 0.180 0.000 1.006 63 S CA 1.322 59.562 58.200 0.067 0.000 0.957 63 S CB -0.749 62.540 63.200 0.148 0.000 0.773 63 S HN 0.679 nan 8.310 nan 0.000 0.507 64 F N -0.584 119.512 119.950 0.244 0.000 2.678 64 F HA 0.679 5.204 4.527 -0.002 0.000 0.305 64 F C -0.100 175.863 175.800 0.271 0.000 1.090 64 F CA -1.179 56.997 58.000 0.294 0.000 1.272 64 F CB 0.123 39.212 39.000 0.148 0.000 1.060 64 F HN 0.111 nan 8.300 nan 0.000 0.576 65 L N 1.855 123.000 121.223 -0.130 0.000 2.409 65 L HA 0.614 4.953 4.340 -0.002 0.000 0.272 65 L C -0.485 176.352 176.870 -0.055 0.000 0.980 65 L CA -0.412 54.354 54.840 -0.124 0.000 0.826 65 L CB 2.002 43.918 42.059 -0.239 0.000 1.268 65 L HN 0.202 nan 8.230 nan 0.000 0.407 66 T N 4.805 119.356 114.554 -0.005 0.000 2.841 66 T HA 0.693 5.042 4.350 -0.002 0.000 0.283 66 T C -0.714 173.996 174.700 0.017 0.000 1.000 66 T CA -0.639 61.491 62.100 0.051 0.000 0.977 66 T CB 0.805 69.829 68.868 0.261 0.000 0.979 66 T HN 0.486 nan 8.240 nan 0.000 0.446 67 L N 4.366 125.619 121.223 0.052 0.000 2.322 67 L HA 0.611 4.949 4.340 -0.002 0.000 0.279 67 L C 0.382 177.357 176.870 0.174 0.000 1.036 67 L CA -0.956 53.949 54.840 0.109 0.000 0.807 67 L CB 1.536 43.692 42.059 0.162 0.000 1.226 67 L HN 0.765 nan 8.230 nan 0.000 0.433 68 N N 1.778 120.569 118.700 0.150 0.000 2.397 68 N HA 0.638 5.376 4.740 -0.002 0.000 0.291 68 N C -1.758 173.844 175.510 0.153 0.000 1.065 68 N CA -0.351 52.797 53.050 0.164 0.000 0.884 68 N CB 2.413 40.995 38.487 0.159 0.000 1.551 68 N HN 0.732 nan 8.380 nan 0.000 0.487 69 A N 3.371 126.282 122.820 0.151 0.000 2.330 69 A HA 0.713 5.032 4.320 -0.002 0.000 0.313 69 A C -0.603 177.068 177.584 0.145 0.000 1.124 69 A CA -0.691 51.430 52.037 0.140 0.000 0.774 69 A CB 0.912 19.973 19.000 0.102 0.000 1.198 69 A HN 0.852 nan 8.150 nan 0.000 0.465 70 R N 1.401 121.995 120.500 0.157 0.000 2.817 70 R HA 0.910 5.249 4.340 -0.002 0.000 0.268 70 R C -0.142 176.245 176.300 0.145 0.000 1.027 70 R CA -0.499 55.695 56.100 0.156 0.000 0.928 70 R CB 1.609 32.011 30.300 0.169 0.000 1.228 70 R HN 1.535 nan 8.270 nan 0.000 0.469 71 G N 0.026 108.913 108.800 0.144 0.000 2.368 71 G HA2 0.452 4.411 3.960 -0.002 0.000 0.293 71 G HA3 0.452 4.411 3.960 -0.002 0.000 0.293 71 G C -2.103 172.894 174.900 0.160 0.000 1.467 71 G CA -0.814 44.322 45.100 0.060 0.000 0.804 71 G HN 0.728 nan 8.290 nan 0.000 0.535 72 W N -0.941 120.393 121.300 0.056 0.000 3.075 72 W HA 0.806 5.465 4.660 -0.002 0.000 0.334 72 W C -1.407 175.122 176.519 0.017 0.000 1.243 72 W CA -0.864 56.505 57.345 0.040 0.000 1.170 72 W CB 1.445 30.930 29.460 0.041 0.000 1.452 72 W HN 0.985 nan 8.180 nan 0.000 0.572 73 T N 0.895 115.690 114.554 0.401 0.000 2.956 73 T HA 0.374 4.723 4.350 -0.002 0.000 0.312 73 T C -0.284 174.602 174.700 0.309 0.000 1.151 73 T CA -0.237 62.024 62.100 0.269 0.000 1.024 73 T CB 1.180 70.098 68.868 0.084 0.000 1.140 73 T HN 0.687 nan 8.240 nan 0.000 0.473 74 S N 3.811 119.682 115.700 0.284 0.000 2.563 74 S HA 0.190 4.658 4.470 -0.002 0.000 0.284 74 S C 1.427 176.094 174.600 0.112 0.000 1.331 74 S CA -0.481 57.824 58.200 0.174 0.000 1.047 74 S CB 0.210 63.501 63.200 0.151 0.000 0.859 74 S HN 0.665 nan 8.310 nan 0.000 0.514 75 L N 1.288 122.560 121.223 0.081 0.000 2.307 75 L HA 0.371 4.710 4.340 -0.002 0.000 0.211 75 L C 1.184 178.082 176.870 0.047 0.000 1.099 75 L CA 0.833 55.707 54.840 0.057 0.000 0.816 75 L CB -0.545 41.542 42.059 0.047 0.000 0.952 75 L HN 0.960 nan 8.230 nan 0.000 0.455 76 A N -1.413 121.438 122.820 0.051 0.000 2.493 76 A HA 0.429 4.748 4.320 -0.002 0.000 0.300 76 A C -0.666 176.948 177.584 0.051 0.000 1.152 76 A CA -0.385 51.679 52.037 0.046 0.000 0.643 76 A CB 0.659 19.680 19.000 0.036 0.000 1.316 76 A HN -0.171 nan 8.150 nan 0.000 0.469 77 S N -0.952 114.776 115.700 0.046 0.000 2.558 77 S HA 0.439 4.907 4.470 -0.002 0.000 0.291 77 S C 0.500 175.126 174.600 0.043 0.000 1.306 77 S CA 0.806 59.031 58.200 0.043 0.000 1.056 77 S CB -0.126 63.100 63.200 0.043 0.000 0.836 77 S HN 1.936 nan 8.310 nan 0.000 0.504 78 G N 1.775 110.600 108.800 0.042 0.000 3.015 78 G HA2 0.567 4.526 3.960 -0.002 0.000 0.281 78 G HA3 0.567 4.526 3.960 -0.002 0.000 0.281 78 G C -0.989 173.956 174.900 0.075 0.000 1.386 78 G CA -0.615 44.516 45.100 0.051 0.000 0.959 78 G HN 0.805 nan 8.290 nan 0.000 0.522 79 S N -1.245 114.504 115.700 0.082 0.000 2.513 79 S HA 0.706 5.175 4.470 -0.002 0.000 0.276 79 S C 0.486 175.177 174.600 0.152 0.000 1.254 79 S CA 0.333 58.596 58.200 0.105 0.000 1.053 79 S CB 0.561 63.810 63.200 0.082 0.000 0.958 79 S HN 1.282 nan 8.310 nan 0.000 0.491 80 G N 2.684 111.603 108.800 0.199 0.000 2.975 80 G HA2 0.609 4.568 3.960 -0.002 0.000 0.291 80 G HA3 0.609 4.568 3.960 -0.002 0.000 0.291 80 G C -1.446 173.579 174.900 0.207 0.000 1.334 80 G CA -0.726 44.544 45.100 0.282 0.000 0.843 80 G HN 0.739 nan 8.290 nan 0.000 0.548 81 N N -1.282 117.532 118.700 0.190 0.000 2.745 81 N HA 0.573 5.311 4.740 -0.002 0.000 0.256 81 N C -1.442 174.040 175.510 -0.048 0.000 1.268 81 N CA -0.612 52.483 53.050 0.076 0.000 0.887 81 N CB 2.090 40.612 38.487 0.058 0.000 1.575 81 N HN 0.561 nan 8.380 nan 0.000 0.496 82 M N 1.969 121.475 119.600 -0.156 0.000 2.378 82 M HA 0.422 4.901 4.480 -0.002 0.000 0.289 82 M C -1.827 174.274 176.300 -0.331 0.000 1.136 82 M CA -0.232 54.790 55.300 -0.464 0.000 0.917 82 M CB 1.428 33.453 32.600 -0.958 0.000 1.669 82 M HN 0.680 nan 8.290 nan 0.000 0.461 83 D N 2.194 122.359 120.400 -0.392 0.000 2.646 83 D HA 0.470 5.109 4.640 -0.002 0.000 0.245 83 D C -1.445 174.523 176.300 -0.554 0.000 1.099 83 D CA -0.097 53.681 54.000 -0.371 0.000 0.849 83 D CB 2.039 42.712 40.800 -0.212 0.000 1.448 83 D HN 0.375 nan 8.370 nan 0.000 0.489 84 D N 1.932 121.955 120.400 -0.629 0.000 2.505 84 D HA 0.231 4.870 4.640 -0.002 0.000 0.250 84 D C -1.548 174.370 176.300 -0.636 0.000 1.164 84 D CA -0.456 53.250 54.000 -0.490 0.000 0.870 84 D CB 0.436 41.070 40.800 -0.276 0.000 1.160 84 D HN 0.273 nan 8.370 nan 0.000 0.549 85 Y N 1.559 121.665 120.300 -0.324 0.000 2.429 85 Y HA 0.440 4.989 4.550 -0.002 0.000 0.342 85 Y C 0.365 176.010 175.900 -0.425 0.000 1.004 85 Y CA -0.843 56.901 58.100 -0.594 0.000 1.075 85 Y CB 1.793 39.614 38.460 -1.064 0.000 1.214 85 Y HN 0.142 nan 8.280 nan 0.000 0.455 86 D N 1.368 121.609 120.400 -0.265 0.000 2.457 86 D HA 0.202 4.840 4.640 -0.002 0.000 0.240 86 D C -1.108 175.101 176.300 -0.152 0.000 1.041 86 D CA -0.383 53.569 54.000 -0.080 0.000 0.861 86 D CB 2.036 42.819 40.800 -0.028 0.000 1.394 86 D HN 0.604 nan 8.370 nan 0.000 0.473 87 W N 2.316 123.689 121.300 0.121 0.000 2.313 87 W HA 0.134 4.793 4.660 -0.002 0.000 0.315 87 W C 0.556 177.115 176.519 0.067 0.000 0.917 87 W CA -0.615 56.805 57.345 0.125 0.000 1.626 87 W CB 0.875 30.394 29.460 0.098 0.000 1.574 87 W HN 0.188 nan 8.180 nan 0.000 0.395 88 M N 0.552 120.258 119.600 0.177 0.000 2.619 88 M HA -0.036 4.443 4.480 -0.002 0.000 0.251 88 M C 0.388 176.751 176.300 0.105 0.000 1.106 88 M CA 0.780 56.144 55.300 0.107 0.000 1.086 88 M CB -0.856 31.767 32.600 0.038 0.000 1.465 88 M HN 0.109 nan 8.290 nan 0.000 0.506 89 N N 0.959 119.741 118.700 0.136 0.000 2.524 89 N HA 0.169 4.908 4.740 -0.002 0.000 0.261 89 N C 0.261 175.844 175.510 0.122 0.000 0.998 89 N CA 0.048 53.161 53.050 0.106 0.000 0.915 89 N CB 1.081 39.619 38.487 0.085 0.000 1.187 89 N HN 0.077 nan 8.380 nan 0.000 0.507 90 E N 1.559 121.815 120.200 0.093 0.000 2.204 90 E HA -0.149 4.199 4.350 -0.002 0.000 0.195 90 E C 0.324 176.962 176.600 0.063 0.000 0.990 90 E CA 0.788 57.235 56.400 0.077 0.000 0.821 90 E CB 0.089 29.822 29.700 0.054 0.000 0.750 90 E HN 0.463 nan 8.360 nan 0.000 0.477 91 N N 0.842 119.576 118.700 0.057 0.000 2.413 91 N HA -0.041 4.698 4.740 -0.002 0.000 0.207 91 N C -0.884 174.652 175.510 0.044 0.000 1.206 91 N CA 0.200 53.275 53.050 0.042 0.000 0.832 91 N CB 0.257 38.764 38.487 0.034 0.000 1.037 91 N HN 0.086 nan 8.380 nan 0.000 0.467 92 Q N -0.943 118.897 119.800 0.066 0.000 2.309 92 Q HA 0.208 4.547 4.340 -0.002 0.000 0.273 92 Q C 0.110 176.177 176.000 0.112 0.000 1.040 92 Q CA -0.413 55.430 55.803 0.067 0.000 0.834 92 Q CB 1.099 29.875 28.738 0.064 0.000 1.345 92 Q HN 0.219 nan 8.270 nan 0.000 0.414 93 S N 2.068 117.817 115.700 0.081 0.000 2.439 93 S HA 0.067 4.536 4.470 -0.002 0.000 0.224 93 S C 0.041 174.769 174.600 0.213 0.000 1.029 93 S CA 0.223 58.488 58.200 0.109 0.000 0.946 93 S CB 0.082 63.305 63.200 0.038 0.000 0.797 93 S HN 0.602 nan 8.310 nan 0.000 0.504 94 E N 2.503 122.738 120.200 0.058 0.000 2.383 94 E HA 0.208 4.557 4.350 -0.002 0.000 0.264 94 E C 0.255 176.770 176.600 -0.141 0.000 1.050 94 E CA -0.548 55.755 56.400 -0.162 0.000 0.896 94 E CB 0.207 29.689 29.700 -0.364 0.000 0.982 94 E HN 0.577 nan 8.360 nan 0.000 0.424 95 W N 1.959 123.087 121.300 -0.287 0.000 2.137 95 W HA 0.091 4.749 4.660 -0.002 0.000 0.344 95 W C 0.613 176.954 176.519 -0.296 0.000 1.286 95 W CA -0.003 56.841 57.345 -0.834 0.000 1.240 95 W CB -0.214 28.462 29.460 -1.307 0.000 1.141 95 W HN 0.576 nan 8.180 nan 0.000 0.579 96 T N -1.888 112.713 114.554 0.079 0.000 3.037 96 T HA 0.076 4.425 4.350 -0.002 0.000 0.252 96 T C -0.346 174.507 174.700 0.256 0.000 1.073 96 T CA 0.356 62.538 62.100 0.137 0.000 1.091 96 T CB -0.027 68.895 68.868 0.090 0.000 0.935 96 T HN 0.337 nan 8.240 nan 0.000 0.488 97 D N 0.432 120.981 120.400 0.248 0.000 2.780 97 D HA 0.447 5.086 4.640 -0.002 0.000 0.242 97 D C -1.128 175.246 176.300 0.123 0.000 1.135 97 D CA -0.641 53.524 54.000 0.275 0.000 0.859 97 D CB 1.486 42.378 40.800 0.154 0.000 1.530 97 D HN 0.373 nan 8.370 nan 0.000 0.493 98 H N 0.630 119.672 119.070 -0.047 0.000 2.934 98 H HA 0.507 5.061 4.556 -0.002 0.000 0.340 98 H C -1.514 173.640 175.328 -0.291 0.000 1.008 98 H CA -0.753 55.008 56.048 -0.478 0.000 1.317 98 H CB 1.318 30.628 29.762 -0.752 0.000 1.670 98 H HN 0.444 nan 8.280 nan 0.000 0.516 99 S N 3.670 119.052 115.700 -0.529 0.000 2.503 99 S HA 0.463 4.932 4.470 -0.002 0.000 0.301 99 S C -0.684 173.422 174.600 -0.823 0.000 1.087 99 S CA -0.794 57.085 58.200 -0.535 0.000 1.042 99 S CB 2.089 65.298 63.200 0.016 0.000 1.043 99 S HN 0.490 nan 8.310 nan 0.000 0.489 100 S N 1.490 116.669 115.700 -0.870 0.000 2.500 100 S HA 0.521 4.990 4.470 -0.002 0.000 0.301 100 S C -1.309 172.845 174.600 -0.743 0.000 1.092 100 S CA -0.657 57.143 58.200 -0.667 0.000 1.030 100 S CB 0.480 63.383 63.200 -0.495 0.000 1.031 100 S HN 0.841 nan 8.310 nan 0.000 0.483 101 H N 4.540 123.502 119.070 -0.181 0.000 2.488 101 H HA 0.242 4.796 4.556 -0.002 0.000 0.237 101 H C -2.305 172.979 175.328 -0.073 0.000 1.395 101 H CA -1.367 54.609 56.048 -0.121 0.000 1.491 101 H CB 1.124 30.780 29.762 -0.177 0.000 1.567 101 H HN 0.443 nan 8.280 nan 0.000 0.508 102 P HA -0.117 nan 4.420 nan 0.000 0.216 102 P C 1.001 178.342 177.300 0.068 0.000 1.150 102 P CA 0.968 64.089 63.100 0.034 0.000 0.837 102 P CB 0.295 32.004 31.700 0.014 0.000 0.786 103 A N -0.092 122.776 122.820 0.079 0.000 3.091 103 A HA 0.328 4.647 4.320 -0.002 0.000 0.264 103 A C 0.049 177.702 177.584 0.116 0.000 1.673 103 A CA 0.219 52.310 52.037 0.089 0.000 1.362 103 A CB -1.072 17.974 19.000 0.076 0.000 1.137 103 A HN 0.004 nan 8.150 nan 0.000 0.617 104 T N 2.293 116.932 114.554 0.142 0.000 2.807 104 T HA 0.345 4.694 4.350 -0.002 0.000 0.279 104 T C -0.243 174.601 174.700 0.241 0.000 0.993 104 T CA -0.659 61.564 62.100 0.205 0.000 0.970 104 T CB 0.763 69.771 68.868 0.232 0.000 0.950 104 T HN 0.560 nan 8.240 nan 0.000 0.441 105 N N 1.888 120.732 118.700 0.239 0.000 2.498 105 N HA 0.345 5.084 4.740 -0.002 0.000 0.287 105 N C -0.554 175.091 175.510 0.226 0.000 1.097 105 N CA -0.492 52.675 53.050 0.193 0.000 0.973 105 N CB 1.616 40.177 38.487 0.123 0.000 1.153 105 N HN 0.271 nan 8.380 nan 0.000 0.472 106 V N 2.917 122.905 119.914 0.123 0.000 2.353 106 V HA 0.099 4.218 4.120 -0.002 0.000 0.264 106 V C 1.160 177.191 176.094 -0.105 0.000 1.049 106 V CA -0.428 61.813 62.300 -0.099 0.000 0.896 106 V CB -0.143 31.606 31.823 -0.124 0.000 1.025 106 V HN 0.604 nan 8.190 nan 0.000 0.475 107 N N 2.906 121.505 118.700 -0.169 0.000 2.216 107 N HA -0.019 4.720 4.740 -0.002 0.000 0.183 107 N C 0.529 176.015 175.510 -0.040 0.000 1.017 107 N CA 1.107 54.100 53.050 -0.094 0.000 0.861 107 N CB 0.054 38.480 38.487 -0.102 0.000 0.986 107 N HN 0.925 nan 8.380 nan 0.000 0.428 108 H N -2.645 116.354 119.070 -0.119 0.000 2.950 108 H HA 0.708 5.263 4.556 -0.002 0.000 0.307 108 H C -1.991 173.268 175.328 -0.115 0.000 1.403 108 H CA -1.225 54.769 56.048 -0.089 0.000 1.145 108 H CB 1.085 30.798 29.762 -0.082 0.000 1.844 108 H HN -0.044 nan 8.280 nan 0.000 0.515 109 A N 1.969 124.884 122.820 0.158 0.000 2.532 109 A HA 0.478 4.797 4.320 -0.002 0.000 0.296 109 A C -1.364 176.237 177.584 0.028 0.000 1.058 109 A CA -0.430 51.659 52.037 0.087 0.000 0.729 109 A CB 1.585 20.784 19.000 0.331 0.000 1.285 109 A HN 0.997 nan 8.150 nan 0.000 0.396 110 N N 1.466 119.929 118.700 -0.396 0.000 2.927 110 N HA 0.675 5.414 4.740 -0.002 0.000 0.248 110 N C -1.583 173.272 175.510 -1.092 0.000 1.443 110 N CA -0.665 51.974 53.050 -0.685 0.000 0.870 110 N CB 2.257 40.551 38.487 -0.322 0.000 1.444 110 N HN 0.638 nan 8.380 nan 0.000 0.519 111 E N 0.017 119.532 120.200 -1.142 0.000 2.363 111 E HA 0.271 4.620 4.350 -0.002 0.000 0.281 111 E C -1.988 174.308 176.600 -0.506 0.000 0.953 111 E CA -0.407 55.412 56.400 -0.969 0.000 0.778 111 E CB 2.275 31.136 29.700 -1.400 0.000 1.220 111 E HN 0.637 nan 8.360 nan 0.000 0.431 112 Y N 0.639 120.722 120.300 -0.362 0.000 2.615 112 Y HA 0.782 5.331 4.550 -0.002 0.000 0.341 112 Y C -1.422 174.410 175.900 -0.114 0.000 1.089 112 Y CA -1.011 56.972 58.100 -0.194 0.000 1.049 112 Y CB 1.935 40.318 38.460 -0.127 0.000 1.296 112 Y HN 0.294 nan 8.280 nan 0.000 0.470 113 D N 1.970 122.449 120.400 0.132 0.000 2.738 113 D HA 0.364 5.003 4.640 -0.002 0.000 0.218 113 D C -2.066 174.367 176.300 0.222 0.000 1.345 113 D CA -0.199 53.860 54.000 0.098 0.000 0.943 113 D CB 1.340 42.179 40.800 0.066 0.000 1.514 113 D HN 0.788 nan 8.370 nan 0.000 0.585 114 L N 3.864 125.238 121.223 0.251 0.000 2.313 114 L HA 0.649 4.988 4.340 -0.002 0.000 0.283 114 L C 0.002 176.959 176.870 0.144 0.000 1.013 114 L CA -0.782 54.184 54.840 0.210 0.000 0.816 114 L CB 1.411 43.608 42.059 0.230 0.000 1.236 114 L HN 0.503 nan 8.230 nan 0.000 0.419 115 N N 1.602 120.368 118.700 0.109 0.000 3.020 115 N HA 0.716 5.455 4.740 -0.002 0.000 0.248 115 N C -1.751 173.774 175.510 0.026 0.000 1.480 115 N CA -0.806 52.268 53.050 0.040 0.000 0.874 115 N CB 1.970 40.510 38.487 0.088 0.000 1.433 115 N HN 0.127 nan 8.380 nan 0.000 0.530 116 V N -0.339 119.556 119.914 -0.031 0.000 2.823 116 V HA 0.581 4.699 4.120 -0.002 0.000 0.312 116 V C -0.797 175.224 176.094 -0.121 0.000 1.072 116 V CA -0.685 61.584 62.300 -0.052 0.000 0.937 116 V CB 1.839 33.629 31.823 -0.054 0.000 1.013 116 V HN 0.673 nan 8.190 nan 0.000 0.430 117 K N 1.781 122.055 120.400 -0.211 0.000 2.292 117 K HA 0.697 5.016 4.320 -0.002 0.000 0.257 117 K C -0.008 176.241 176.600 -0.585 0.000 0.940 117 K CA -0.172 55.820 56.287 -0.491 0.000 0.811 117 K CB 2.028 34.041 32.500 -0.811 0.000 1.120 117 K HN 0.923 nan 8.250 nan 0.000 0.428 118 G N 2.476 110.984 108.800 -0.485 0.000 2.384 118 G HA2 0.305 4.264 3.960 -0.002 0.000 0.316 118 G HA3 0.305 4.264 3.960 -0.002 0.000 0.316 118 G C -1.232 173.501 174.900 -0.279 0.000 1.160 118 G CA -0.674 44.265 45.100 -0.268 0.000 0.936 118 G HN 0.511 nan 8.290 nan 0.000 0.455 119 W N 3.194 124.592 121.300 0.164 0.000 2.358 119 W HA 0.387 5.045 4.660 -0.002 0.000 0.307 119 W C 0.612 177.203 176.519 0.121 0.000 1.203 119 W CA -1.010 56.416 57.345 0.136 0.000 1.279 119 W CB 1.346 30.885 29.460 0.132 0.000 1.264 119 W HN 0.290 nan 8.180 nan 0.000 0.474 120 L N 3.003 124.411 121.223 0.309 0.000 2.316 120 L HA 0.269 4.608 4.340 -0.002 0.000 0.207 120 L C 0.498 177.468 176.870 0.167 0.000 1.070 120 L CA 0.741 55.688 54.840 0.179 0.000 0.820 120 L CB -0.580 41.550 42.059 0.119 0.000 0.992 120 L HN 0.258 nan 8.230 nan 0.000 0.466 121 L N -0.436 120.909 121.223 0.202 0.000 2.346 121 L HA 0.589 4.928 4.340 -0.002 0.000 0.276 121 L C -0.642 176.327 176.870 0.165 0.000 1.006 121 L CA -0.304 54.627 54.840 0.152 0.000 0.817 121 L CB 1.925 44.058 42.059 0.124 0.000 1.272 121 L HN 0.038 nan 8.230 nan 0.000 0.421 122 Q N 2.279 122.150 119.800 0.118 0.000 2.313 122 Q HA 0.351 4.690 4.340 -0.002 0.000 0.260 122 Q C -1.926 174.115 176.000 0.068 0.000 0.972 122 Q CA -0.517 55.334 55.803 0.080 0.000 0.886 122 Q CB 2.690 31.465 28.738 0.062 0.000 1.373 122 Q HN 0.786 nan 8.270 nan 0.000 0.416 123 D N 0.430 120.871 120.400 0.069 0.000 3.158 123 D HA 0.048 4.686 4.640 -0.002 0.000 0.314 123 D C 0.389 176.700 176.300 0.019 0.000 1.308 123 D CA -0.450 53.586 54.000 0.060 0.000 1.001 123 D CB 0.218 41.079 40.800 0.102 0.000 1.389 123 D HN 0.501 nan 8.370 nan 0.000 0.595 124 E N -0.899 119.311 120.200 0.018 0.000 2.204 124 E HA -0.072 4.277 4.350 -0.002 0.000 0.194 124 E C 0.556 177.092 176.600 -0.107 0.000 0.989 124 E CA 1.342 57.719 56.400 -0.039 0.000 0.824 124 E CB -0.071 29.616 29.700 -0.023 0.000 0.756 124 E HN 0.437 nan 8.360 nan 0.000 0.477 125 N N -2.138 116.501 118.700 -0.102 0.000 2.239 125 N HA 0.117 4.855 4.740 -0.002 0.000 0.208 125 N C -1.073 174.152 175.510 -0.475 0.000 1.200 125 N CA -0.149 52.692 53.050 -0.349 0.000 0.895 125 N CB 0.878 39.142 38.487 -0.370 0.000 1.085 125 N HN -0.025 nan 8.380 nan 0.000 0.500 126 Y N 0.611 120.924 120.300 0.023 0.000 2.462 126 Y HA 0.501 5.050 4.550 -0.002 0.000 0.346 126 Y C -0.393 175.501 175.900 -0.011 0.000 0.976 126 Y CA -0.941 57.197 58.100 0.064 0.000 1.044 126 Y CB 1.960 40.488 38.460 0.112 0.000 1.230 126 Y HN -0.335 nan 8.280 nan 0.000 0.455 127 K N 1.734 122.215 120.400 0.135 0.000 2.464 127 K HA 0.921 5.240 4.320 -0.002 0.000 0.253 127 K C -1.789 174.930 176.600 0.199 0.000 0.933 127 K CA -0.767 55.532 56.287 0.019 0.000 0.801 127 K CB 1.853 34.128 32.500 -0.375 0.000 1.271 127 K HN 0.778 nan 8.250 nan 0.000 0.430 128 A N 1.863 124.882 122.820 0.331 0.000 2.488 128 A HA 0.850 5.169 4.320 -0.002 0.000 0.298 128 A C -0.921 176.952 177.584 0.482 0.000 1.044 128 A CA -0.264 52.012 52.037 0.399 0.000 0.693 128 A CB 1.894 21.038 19.000 0.240 0.000 1.272 128 A HN 0.832 nan 8.150 nan 0.000 0.402 129 G N 0.004 109.040 108.800 0.393 0.000 2.554 129 G HA2 0.654 4.613 3.960 -0.002 0.000 0.306 129 G HA3 0.654 4.613 3.960 -0.002 0.000 0.306 129 G C -0.974 173.948 174.900 0.036 0.000 1.320 129 G CA 0.009 45.210 45.100 0.167 0.000 0.800 129 G HN 1.580 nan 8.290 nan 0.000 0.481 130 I N -1.924 118.612 120.570 -0.057 0.000 2.648 130 I HA 0.861 5.030 4.170 -0.002 0.000 0.304 130 I C -0.412 175.638 176.117 -0.112 0.000 1.009 130 I CA -0.739 60.545 61.300 -0.027 0.000 1.114 130 I CB 2.348 40.350 38.000 0.005 0.000 1.293 130 I HN 0.565 nan 8.210 nan 0.000 0.449 131 T N 3.025 117.561 114.554 -0.030 0.000 2.906 131 T HA 0.854 5.203 4.350 -0.002 0.000 0.295 131 T C -1.205 173.473 174.700 -0.037 0.000 1.075 131 T CA -0.407 61.665 62.100 -0.047 0.000 1.005 131 T CB 1.677 70.566 68.868 0.034 0.000 1.136 131 T HN 1.091 nan 8.240 nan 0.000 0.498 132 A N 1.230 123.964 122.820 -0.145 0.000 2.574 132 A HA 0.955 5.274 4.320 -0.002 0.000 0.297 132 A C -0.172 177.129 177.584 -0.471 0.000 1.062 132 A CA -0.068 51.785 52.037 -0.306 0.000 0.686 132 A CB 1.486 20.383 19.000 -0.172 0.000 1.285 132 A HN 1.459 nan 8.150 nan 0.000 0.403 133 G N -0.871 107.422 108.800 -0.846 0.000 2.489 133 G HA2 0.542 4.501 3.960 -0.002 0.000 0.305 133 G HA3 0.542 4.501 3.960 -0.002 0.000 0.305 133 G C -2.255 172.426 174.900 -0.365 0.000 1.311 133 G CA -0.373 44.386 45.100 -0.569 0.000 0.813 133 G HN 1.517 nan 8.290 nan 0.000 0.480 134 Y N 0.589 120.809 120.300 -0.134 0.000 2.376 134 Y HA 0.759 5.308 4.550 -0.002 0.000 0.340 134 Y C -0.264 175.674 175.900 0.062 0.000 0.965 134 Y CA -0.710 57.392 58.100 0.003 0.000 1.078 134 Y CB 2.263 40.724 38.460 0.002 0.000 1.193 134 Y HN 0.672 nan 8.280 nan 0.000 0.452 135 Q N 4.493 123.920 119.800 -0.622 0.000 2.331 135 Q HA 0.481 4.820 4.340 -0.002 0.000 0.272 135 Q C -1.817 173.646 176.000 -0.895 0.000 1.062 135 Q CA -0.702 54.738 55.803 -0.605 0.000 0.806 135 Q CB 1.960 30.498 28.738 -0.332 0.000 1.312 135 Q HN 0.806 nan 8.270 nan 0.000 0.431 136 E N 1.651 121.272 120.200 -0.965 0.000 2.266 136 E HA 0.524 4.873 4.350 -0.002 0.000 0.268 136 E C -1.408 174.846 176.600 -0.576 0.000 0.879 136 E CA -0.801 55.172 56.400 -0.713 0.000 0.762 136 E CB 2.566 31.873 29.700 -0.655 0.000 1.199 136 E HN 0.515 nan 8.360 nan 0.000 0.422 137 T N 2.128 116.433 114.554 -0.414 0.000 2.916 137 T HA 0.502 4.851 4.350 -0.002 0.000 0.298 137 T C -0.618 173.787 174.700 -0.491 0.000 1.031 137 T CA -0.786 61.028 62.100 -0.477 0.000 0.993 137 T CB 1.312 69.990 68.868 -0.318 0.000 1.045 137 T HN 0.276 nan 8.240 nan 0.000 0.454 138 R N 1.435 121.525 120.500 -0.684 0.000 2.628 138 R HA 0.724 5.063 4.340 -0.002 0.000 0.288 138 R C -1.554 174.266 176.300 -0.800 0.000 0.980 138 R CA -0.720 55.049 56.100 -0.550 0.000 0.891 138 R CB 1.687 31.815 30.300 -0.287 0.000 1.188 138 R HN 0.443 nan 8.270 nan 0.000 0.450 139 F N -0.074 119.742 119.950 -0.223 0.000 2.565 139 F HA 0.520 5.046 4.527 -0.002 0.000 0.313 139 F C 0.078 175.451 175.800 -0.712 0.000 1.091 139 F CA -0.779 56.910 58.000 -0.518 0.000 0.915 139 F CB 2.518 41.139 39.000 -0.632 0.000 1.208 139 F HN 0.298 nan 8.300 nan 0.000 0.453 140 S N 2.954 118.172 115.700 -0.804 0.000 2.571 140 S HA 0.684 5.152 4.470 -0.002 0.000 0.284 140 S C -1.789 172.456 174.600 -0.592 0.000 1.128 140 S CA -0.416 57.370 58.200 -0.690 0.000 0.970 140 S CB 0.859 63.463 63.200 -0.994 0.000 1.039 140 S HN 0.607 nan 8.310 nan 0.000 0.485 141 W N 1.841 123.004 121.300 -0.229 0.000 2.962 141 W HA 0.474 5.133 4.660 -0.002 0.000 0.341 141 W C -0.905 175.602 176.519 -0.021 0.000 1.155 141 W CA -0.834 56.465 57.345 -0.077 0.000 1.165 141 W CB 2.165 31.621 29.460 -0.007 0.000 1.435 141 W HN 0.486 nan 8.180 nan 0.000 0.546 142 T N 1.631 116.395 114.554 0.350 0.000 2.890 142 T HA 0.483 4.832 4.350 -0.002 0.000 0.295 142 T C -0.290 174.595 174.700 0.309 0.000 0.993 142 T CA -0.400 61.878 62.100 0.296 0.000 0.979 142 T CB 1.417 70.387 68.868 0.170 0.000 0.967 142 T HN 0.428 nan 8.240 nan 0.000 0.441 143 A N 3.232 126.234 122.820 0.304 0.000 2.320 143 A HA 0.728 5.046 4.320 -0.002 0.000 0.287 143 A C 0.698 178.267 177.584 -0.026 0.000 1.181 143 A CA -0.556 51.528 52.037 0.080 0.000 0.831 143 A CB 0.123 18.974 19.000 -0.248 0.000 1.102 143 A HN 0.836 nan 8.150 nan 0.000 0.513 144 T N 0.044 114.615 114.554 0.028 0.000 2.924 144 T HA 0.748 5.097 4.350 -0.002 0.000 0.291 144 T C 0.751 175.519 174.700 0.113 0.000 1.045 144 T CA 0.304 62.425 62.100 0.035 0.000 1.015 144 T CB 1.173 70.070 68.868 0.048 0.000 1.103 144 T HN 2.495 nan 8.240 nan 0.000 0.496 145 G N 0.885 109.761 108.800 0.126 0.000 2.581 145 G HA2 0.270 4.229 3.960 -0.002 0.000 0.291 145 G HA3 0.270 4.229 3.960 -0.002 0.000 0.291 145 G C 0.679 175.781 174.900 0.336 0.000 1.277 145 G CA 0.658 45.884 45.100 0.210 0.000 0.959 145 G HN 2.824 nan 8.290 nan 0.000 0.554 146 G N -2.747 106.187 108.800 0.223 0.000 2.549 146 G HA2 0.486 4.445 3.960 -0.002 0.000 0.404 146 G HA3 0.486 4.445 3.960 -0.002 0.000 0.404 146 G C 0.031 174.985 174.900 0.090 0.000 1.292 146 G CA 0.890 46.040 45.100 0.083 0.000 0.935 146 G HN 2.898 nan 8.290 nan 0.000 0.512 147 S N -1.104 114.509 115.700 -0.144 0.000 2.632 147 S HA 0.921 5.390 4.470 -0.002 0.000 0.289 147 S C -0.788 173.610 174.600 -0.336 0.000 1.115 147 S CA -0.001 58.020 58.200 -0.297 0.000 0.889 147 S CB 2.271 65.271 63.200 -0.333 0.000 1.116 147 S HN 2.205 nan 8.310 nan 0.000 0.486 148 Y N -1.315 118.661 120.300 -0.541 0.000 2.492 148 Y HA 0.825 5.374 4.550 -0.002 0.000 0.346 148 Y C -0.635 174.871 175.900 -0.657 0.000 0.997 148 Y CA -0.935 56.758 58.100 -0.679 0.000 1.025 148 Y CB 1.635 39.518 38.460 -0.963 0.000 1.263 148 Y HN 0.720 nan 8.280 nan 0.000 0.454 149 S N 3.538 118.989 115.700 -0.416 0.000 2.707 149 S HA 0.654 5.123 4.470 -0.002 0.000 0.312 149 S C -1.869 172.766 174.600 0.059 0.000 1.116 149 S CA -0.375 57.716 58.200 -0.182 0.000 1.078 149 S CB 0.091 63.267 63.200 -0.040 0.000 0.997 149 S HN 0.538 nan 8.310 nan 0.000 0.477 150 Y N 2.411 122.839 120.300 0.214 0.000 2.549 150 Y HA 0.520 5.069 4.550 -0.002 0.000 0.339 150 Y C 1.127 177.126 175.900 0.165 0.000 1.053 150 Y CA -1.768 56.419 58.100 0.145 0.000 1.105 150 Y CB 0.728 39.207 38.460 0.033 0.000 1.258 150 Y HN 0.800 nan 8.280 nan 0.000 0.478 151 N N 2.570 121.437 118.700 0.277 0.000 2.727 151 N HA -0.263 4.475 4.740 -0.002 0.000 0.251 151 N C -0.719 174.901 175.510 0.184 0.000 1.040 151 N CA 0.581 53.755 53.050 0.207 0.000 0.712 151 N CB -0.722 37.937 38.487 0.287 0.000 0.912 151 N HN 0.799 nan 8.380 nan 0.000 0.545 152 N N -1.465 117.333 118.700 0.162 0.000 2.693 152 N HA -0.236 4.503 4.740 -0.002 0.000 0.249 152 N C 0.950 176.526 175.510 0.110 0.000 1.119 152 N CA 1.889 55.005 53.050 0.111 0.000 0.717 152 N CB -1.463 37.058 38.487 0.057 0.000 1.071 152 N HN 0.947 nan 8.380 nan 0.000 0.555 153 G N -2.475 106.415 108.800 0.151 0.000 2.148 153 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.203 153 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.203 153 G C 0.746 175.697 174.900 0.085 0.000 0.993 153 G CA 0.685 45.848 45.100 0.106 0.000 0.661 153 G HN 0.936 nan 8.290 nan 0.000 0.518 154 A N -0.973 121.932 122.820 0.141 0.000 2.115 154 A HA 0.626 4.945 4.320 -0.002 0.000 0.211 154 A C 0.571 178.195 177.584 0.067 0.000 1.169 154 A CA 0.529 52.621 52.037 0.092 0.000 0.787 154 A CB 0.210 19.273 19.000 0.106 0.000 0.858 154 A HN 0.615 nan 8.150 nan 0.000 0.474 155 Y N 1.068 121.418 120.300 0.084 0.000 2.342 155 Y HA 0.475 5.024 4.550 -0.002 0.000 0.338 155 Y C 0.521 176.418 175.900 -0.005 0.000 0.965 155 Y CA 0.078 58.246 58.100 0.113 0.000 1.159 155 Y CB 1.614 40.236 38.460 0.271 0.000 1.157 155 Y HN 0.191 nan 8.280 nan 0.000 0.486 156 T N 0.296 114.821 114.554 -0.049 0.000 2.896 156 T HA 0.967 5.315 4.350 -0.002 0.000 0.297 156 T C -0.212 174.050 174.700 -0.730 0.000 1.108 156 T CA -0.587 61.251 62.100 -0.437 0.000 1.004 156 T CB 2.191 70.871 68.868 -0.315 0.000 1.159 156 T HN 0.905 nan 8.240 nan 0.000 0.499 157 G N 0.846 108.809 108.800 -1.395 0.000 2.321 157 G HA2 0.515 4.474 3.960 -0.002 0.000 0.296 157 G HA3 0.515 4.474 3.960 -0.002 0.000 0.296 157 G C -2.280 171.950 174.900 -1.117 0.000 1.287 157 G CA -1.101 43.322 45.100 -1.127 0.000 0.846 157 G HN 0.920 nan 8.290 nan 0.000 0.508 158 N N -0.940 117.448 118.700 -0.520 0.000 2.238 158 N HA 0.673 5.412 4.740 -0.002 0.000 0.302 158 N C -1.083 174.320 175.510 -0.179 0.000 1.072 158 N CA -0.624 52.237 53.050 -0.314 0.000 0.792 158 N CB 2.041 40.430 38.487 -0.164 0.000 1.425 158 N HN 0.358 nan 8.380 nan 0.000 0.478 159 F N 0.855 120.874 119.950 0.114 0.000 2.382 159 F HA 0.372 4.898 4.527 -0.002 0.000 0.331 159 F C -1.564 174.279 175.800 0.072 0.000 1.121 159 F CA -1.827 56.248 58.000 0.124 0.000 1.183 159 F CB 0.276 39.363 39.000 0.144 0.000 1.207 159 F HN 0.255 nan 8.300 nan 0.000 0.555 160 P HA -0.035 nan 4.420 nan 0.000 0.263 160 P C -0.633 176.747 177.300 0.133 0.000 1.195 160 P CA -0.192 62.997 63.100 0.148 0.000 0.762 160 P CB 0.388 32.164 31.700 0.127 0.000 0.799 161 K N 2.538 122.992 120.400 0.091 0.000 2.485 161 K HA 0.188 4.507 4.320 -0.002 0.000 0.277 161 K C 1.374 178.011 176.600 0.061 0.000 0.990 161 K CA 0.912 57.243 56.287 0.074 0.000 0.994 161 K CB -0.447 32.082 32.500 0.049 0.000 0.906 161 K HN 0.732 nan 8.250 nan 0.000 0.488 162 G N 1.834 110.668 108.800 0.057 0.000 2.220 162 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.269 162 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.269 162 G C 0.013 174.929 174.900 0.026 0.000 0.977 162 G CA 0.384 45.508 45.100 0.039 0.000 0.634 162 G HN 0.507 nan 8.290 nan 0.000 0.539 163 V N 2.737 122.673 119.914 0.037 0.000 2.546 163 V HA 0.442 4.561 4.120 -0.002 0.000 0.284 163 V C 1.250 177.333 176.094 -0.018 0.000 1.050 163 V CA -0.303 62.004 62.300 0.011 0.000 0.981 163 V CB 1.311 33.157 31.823 0.039 0.000 0.990 163 V HN 0.641 nan 8.190 nan 0.000 0.474 164 R N 3.759 124.207 120.500 -0.087 0.000 2.442 164 R HA 0.364 4.703 4.340 -0.002 0.000 0.291 164 R C -0.314 175.954 176.300 -0.052 0.000 1.069 164 R CA -0.409 55.617 56.100 -0.124 0.000 1.022 164 R CB 0.591 30.688 30.300 -0.338 0.000 0.976 164 R HN 0.400 nan 8.270 nan 0.000 0.443 165 V N 3.414 123.311 119.914 -0.029 0.000 2.854 165 V HA 0.221 4.340 4.120 -0.002 0.000 0.236 165 V C 0.712 176.797 176.094 -0.016 0.000 1.157 165 V CA 0.462 62.686 62.300 -0.128 0.000 1.187 165 V CB 0.131 31.647 31.823 -0.512 0.000 0.949 165 V HN 0.695 nan 8.190 nan 0.000 0.488 166 I N 0.293 120.846 120.570 -0.028 0.000 2.534 166 I HA 0.620 4.789 4.170 -0.002 0.000 0.288 166 I C 0.011 176.300 176.117 0.287 0.000 1.077 166 I CA -0.380 60.922 61.300 0.005 0.000 1.051 166 I CB 1.813 39.678 38.000 -0.225 0.000 1.234 166 I HN 0.206 nan 8.210 nan 0.000 0.425 167 G N 4.395 113.346 108.800 0.251 0.000 2.367 167 G HA2 0.565 4.523 3.960 -0.002 0.000 0.314 167 G HA3 0.565 4.523 3.960 -0.002 0.000 0.314 167 G C -1.915 173.055 174.900 0.117 0.000 1.130 167 G CA -0.224 45.029 45.100 0.255 0.000 0.864 167 G HN 0.477 nan 8.290 nan 0.000 0.486 168 Y N 2.063 122.243 120.300 -0.201 0.000 2.441 168 Y HA 0.453 5.002 4.550 -0.002 0.000 0.334 168 Y C -0.766 175.031 175.900 -0.170 0.000 1.061 168 Y CA -1.419 56.465 58.100 -0.360 0.000 1.032 168 Y CB 1.711 39.486 38.460 -1.142 0.000 1.266 168 Y HN 0.749 nan 8.280 nan 0.000 0.441 169 N N 4.840 123.152 118.700 -0.647 0.000 2.284 169 N HA 0.488 5.227 4.740 -0.002 0.000 0.289 169 N C -1.784 173.323 175.510 -0.671 0.000 1.179 169 N CA -1.004 51.723 53.050 -0.537 0.000 0.774 169 N CB 2.976 41.291 38.487 -0.286 0.000 1.548 169 N HN 0.679 nan 8.380 nan 0.000 0.473 170 Q N 0.418 119.980 119.800 -0.398 0.000 2.413 170 Q HA 0.469 4.808 4.340 -0.002 0.000 0.276 170 Q C -1.212 174.587 176.000 -0.335 0.000 1.099 170 Q CA -0.844 54.743 55.803 -0.361 0.000 0.814 170 Q CB 3.227 31.899 28.738 -0.110 0.000 1.379 170 Q HN 0.567 nan 8.270 nan 0.000 0.436 171 R N 1.700 121.904 120.500 -0.493 0.000 2.538 171 R HA 0.506 4.845 4.340 -0.002 0.000 0.292 171 R C -1.847 174.085 176.300 -0.614 0.000 1.008 171 R CA -0.333 55.517 56.100 -0.417 0.000 0.896 171 R CB 0.993 31.148 30.300 -0.241 0.000 1.187 171 R HN 0.471 nan 8.270 nan 0.000 0.440 172 F N 2.244 122.006 119.950 -0.313 0.000 2.467 172 F HA 0.483 5.009 4.527 -0.002 0.000 0.336 172 F C -0.159 175.441 175.800 -0.334 0.000 1.123 172 F CA -0.525 57.237 58.000 -0.397 0.000 0.964 172 F CB 2.481 40.894 39.000 -0.978 0.000 1.136 172 F HN 0.498 nan 8.300 nan 0.000 0.447 173 S N 4.096 119.768 115.700 -0.047 0.000 2.549 173 S HA 0.947 5.416 4.470 -0.002 0.000 0.280 173 S C -0.828 173.734 174.600 -0.063 0.000 1.109 173 S CA -0.899 57.207 58.200 -0.157 0.000 0.905 173 S CB 2.216 65.394 63.200 -0.035 0.000 1.081 173 S HN 0.726 nan 8.310 nan 0.000 0.477 174 M N -0.523 118.939 119.600 -0.230 0.000 2.449 174 M HA 0.580 5.059 4.480 -0.002 0.000 0.291 174 M C -3.453 172.883 176.300 0.060 0.000 1.148 174 M CA -1.496 53.815 55.300 0.018 0.000 0.925 174 M CB 2.122 34.730 32.600 0.012 0.000 1.767 174 M HN 0.363 nan 8.290 nan 0.000 0.503 175 P HA 0.519 nan 4.420 nan 0.000 0.279 175 P C -1.934 175.553 177.300 0.311 0.000 1.252 175 P CA -0.018 63.228 63.100 0.243 0.000 0.811 175 P CB 0.760 32.539 31.700 0.131 0.000 1.035 176 Y N 0.299 120.686 120.300 0.145 0.000 2.625 176 Y HA 0.756 5.305 4.550 -0.002 0.000 0.338 176 Y C -0.795 175.220 175.900 0.192 0.000 1.123 176 Y CA -1.526 56.688 58.100 0.191 0.000 1.046 176 Y CB 0.969 39.447 38.460 0.030 0.000 1.299 176 Y HN 0.412 nan 8.280 nan 0.000 0.464 177 I N -0.217 120.618 120.570 0.443 0.000 3.002 177 I HA 1.118 5.287 4.170 -0.002 0.000 0.310 177 I C -0.236 176.108 176.117 0.379 0.000 1.087 177 I CA -1.115 60.367 61.300 0.303 0.000 1.017 177 I CB 2.251 40.443 38.000 0.320 0.000 1.226 177 I HN 1.084 nan 8.210 nan 0.000 0.443 178 G N 2.493 111.454 108.800 0.269 0.000 2.488 178 G HA2 0.538 4.497 3.960 -0.002 0.000 0.301 178 G HA3 0.538 4.497 3.960 -0.002 0.000 0.301 178 G C -2.302 172.735 174.900 0.228 0.000 1.339 178 G CA -0.654 44.597 45.100 0.252 0.000 0.803 178 G HN 0.412 nan 8.290 nan 0.000 0.482 179 L N 0.532 121.925 121.223 0.283 0.000 2.365 179 L HA 0.887 5.225 4.340 -0.002 0.000 0.273 179 L C 0.342 177.360 176.870 0.247 0.000 1.000 179 L CA -1.208 53.781 54.840 0.249 0.000 0.819 179 L CB 1.239 43.468 42.059 0.282 0.000 1.284 179 L HN 1.077 nan 8.230 nan 0.000 0.418 180 A N 1.750 124.701 122.820 0.218 0.000 2.371 180 A HA 0.943 5.262 4.320 -0.002 0.000 0.311 180 A C -0.215 177.615 177.584 0.410 0.000 1.068 180 A CA -0.125 52.085 52.037 0.289 0.000 0.744 180 A CB 1.647 20.774 19.000 0.213 0.000 1.239 180 A HN 0.764 nan 8.150 nan 0.000 0.435 181 G N -0.008 109.012 108.800 0.367 0.000 2.619 181 G HA2 0.611 4.570 3.960 -0.002 0.000 0.296 181 G HA3 0.611 4.570 3.960 -0.002 0.000 0.296 181 G C -1.247 173.797 174.900 0.240 0.000 1.334 181 G CA -0.420 44.873 45.100 0.321 0.000 0.934 181 G HN 0.862 nan 8.290 nan 0.000 0.476 182 Q N -0.439 119.464 119.800 0.172 0.000 2.345 182 Q HA 0.563 4.902 4.340 -0.002 0.000 0.275 182 Q C -2.311 173.760 176.000 0.118 0.000 1.063 182 Q CA -0.946 54.898 55.803 0.068 0.000 0.819 182 Q CB 2.905 31.582 28.738 -0.103 0.000 1.356 182 Q HN 0.622 nan 8.270 nan 0.000 0.418 183 Y N 2.699 122.945 120.300 -0.090 0.000 2.373 183 Y HA 0.584 5.133 4.550 -0.002 0.000 0.336 183 Y C -1.606 174.159 175.900 -0.225 0.000 0.979 183 Y CA -0.562 57.418 58.100 -0.200 0.000 1.080 183 Y CB 1.574 39.969 38.460 -0.107 0.000 1.190 183 Y HN 0.614 nan 8.280 nan 0.000 0.446 184 R N 6.530 126.456 120.500 -0.957 0.000 2.561 184 R HA 0.680 5.019 4.340 -0.002 0.000 0.297 184 R C -1.837 173.954 176.300 -0.849 0.000 0.969 184 R CA -1.026 54.630 56.100 -0.739 0.000 0.879 184 R CB 1.974 32.020 30.300 -0.423 0.000 1.178 184 R HN 0.704 nan 8.270 nan 0.000 0.445 185 I N 0.125 120.398 120.570 -0.495 0.000 2.569 185 I HA 0.383 4.552 4.170 -0.002 0.000 0.290 185 I C 0.161 176.248 176.117 -0.051 0.000 1.088 185 I CA -0.728 60.431 61.300 -0.235 0.000 1.047 185 I CB 1.577 39.513 38.000 -0.106 0.000 1.237 185 I HN 0.753 nan 8.210 nan 0.000 0.421 186 N N 2.468 121.138 118.700 -0.050 0.000 1.424 186 N HA -0.277 4.462 4.740 -0.002 0.000 0.147 186 N C -0.034 175.492 175.510 0.026 0.000 0.709 186 N CA 1.798 54.852 53.050 0.006 0.000 1.052 186 N CB -0.757 37.770 38.487 0.066 0.000 1.281 186 N HN 0.843 nan 8.380 nan 0.000 0.478 187 D N -0.307 120.181 120.400 0.147 0.000 2.402 187 D HA 0.189 4.828 4.640 -0.002 0.000 0.216 187 D C -0.788 175.706 176.300 0.323 0.000 1.128 187 D CA 0.033 54.178 54.000 0.240 0.000 0.833 187 D CB -0.092 40.880 40.800 0.286 0.000 0.971 187 D HN 0.163 nan 8.370 nan 0.000 0.503 188 F N 1.884 121.836 119.950 0.005 0.000 2.404 188 F HA 0.375 4.901 4.527 -0.001 0.000 0.339 188 F C -0.183 175.510 175.800 -0.179 0.000 1.105 188 F CA -0.702 57.140 58.000 -0.263 0.000 1.087 188 F CB 1.232 40.039 39.000 -0.322 0.000 1.143 188 F HN -0.316 nan 8.300 nan 0.000 0.491 189 E N 6.319 125.863 120.200 -1.092 0.000 2.256 189 E HA 0.456 4.805 4.350 -0.002 0.000 0.268 189 E C -2.243 173.759 176.600 -0.997 0.000 0.877 189 E CA -1.032 54.889 56.400 -0.798 0.000 0.757 189 E CB 1.935 31.463 29.700 -0.286 0.000 1.183 189 E HN 0.729 nan 8.360 nan 0.000 0.418 190 L N 4.728 125.577 121.223 -0.623 0.000 2.333 190 L HA 0.524 4.862 4.340 -0.002 0.000 0.280 190 L C -1.437 175.384 176.870 -0.082 0.000 1.004 190 L CA -0.366 54.305 54.840 -0.283 0.000 0.820 190 L CB 1.386 43.452 42.059 0.011 0.000 1.247 190 L HN 0.464 nan 8.230 nan 0.000 0.416 191 N N 4.225 122.902 118.700 -0.039 0.000 2.314 191 N HA 0.814 5.553 4.740 -0.002 0.000 0.304 191 N C -1.302 174.274 175.510 0.110 0.000 1.073 191 N CA -0.505 52.571 53.050 0.043 0.000 0.822 191 N CB 2.254 40.753 38.487 0.019 0.000 1.280 191 N HN 0.694 nan 8.380 nan 0.000 0.489 192 A N 1.892 124.808 122.820 0.159 0.000 2.398 192 A HA 0.657 4.975 4.320 -0.002 0.000 0.301 192 A C -1.483 176.235 177.584 0.223 0.000 1.041 192 A CA -0.473 51.677 52.037 0.188 0.000 0.711 192 A CB 0.956 20.064 19.000 0.180 0.000 1.240 192 A HN 0.433 nan 8.150 nan 0.000 0.420 193 L N 1.888 123.249 121.223 0.230 0.000 2.386 193 L HA 0.698 5.036 4.340 -0.002 0.000 0.271 193 L C -0.981 176.068 176.870 0.298 0.000 0.993 193 L CA -0.421 54.567 54.840 0.246 0.000 0.819 193 L CB 1.603 43.781 42.059 0.199 0.000 1.294 193 L HN 0.677 nan 8.230 nan 0.000 0.414 194 F N 3.366 123.412 119.950 0.160 0.000 2.477 194 F HA 0.660 5.186 4.527 -0.002 0.000 0.335 194 F C -0.558 175.356 175.800 0.191 0.000 1.130 194 F CA -0.572 57.524 58.000 0.160 0.000 0.948 194 F CB 1.081 40.170 39.000 0.149 0.000 1.154 194 F HN 0.387 nan 8.300 nan 0.000 0.439 195 K N 6.098 126.131 120.400 -0.611 0.000 2.267 195 K HA 0.630 4.949 4.320 -0.002 0.000 0.246 195 K C -1.832 174.441 176.600 -0.546 0.000 0.954 195 K CA -0.842 55.207 56.287 -0.397 0.000 0.824 195 K CB 2.605 34.958 32.500 -0.245 0.000 1.167 195 K HN 0.608 nan 8.250 nan 0.000 0.431 196 F N 0.324 120.104 119.950 -0.284 0.000 2.591 196 F HA 0.533 5.059 4.527 -0.002 0.000 0.309 196 F C -1.221 174.568 175.800 -0.018 0.000 1.098 196 F CA -0.326 57.515 58.000 -0.265 0.000 0.937 196 F CB 2.185 41.049 39.000 -0.227 0.000 1.250 196 F HN 0.467 nan 8.300 nan 0.000 0.447 197 S N 3.221 118.223 115.700 -1.163 0.000 2.536 197 S HA 0.371 4.840 4.470 -0.002 0.000 0.271 197 S C -1.196 172.450 174.600 -1.589 0.000 1.134 197 S CA -0.574 57.036 58.200 -0.982 0.000 0.897 197 S CB 1.624 64.690 63.200 -0.223 0.000 1.094 197 S HN 0.743 nan 8.310 nan 0.000 0.473 198 D N 2.214 121.454 120.400 -1.933 0.000 2.462 198 D HA 0.293 4.932 4.640 -0.002 0.000 0.221 198 D C -0.450 175.175 176.300 -1.125 0.000 1.173 198 D CA 0.172 53.301 54.000 -1.451 0.000 0.831 198 D CB 0.314 40.349 40.800 -1.275 0.000 1.001 198 D HN 0.620 nan 8.370 nan 0.000 0.499 199 W N 1.356 122.612 121.300 -0.074 0.000 2.128 199 W HA 0.292 4.951 4.660 -0.002 0.000 0.356 199 W C -0.249 176.281 176.519 0.018 0.000 0.891 199 W CA -0.489 56.852 57.345 -0.005 0.000 2.408 199 W CB -0.222 29.247 29.460 0.015 0.000 1.234 199 W HN -0.307 nan 8.180 nan 0.000 0.597 200 V N 3.099 123.072 119.914 0.097 0.000 2.572 200 V HA 0.153 4.272 4.120 -0.002 0.000 0.291 200 V C 0.765 176.942 176.094 0.138 0.000 1.039 200 V CA 0.167 62.552 62.300 0.142 0.000 1.055 200 V CB 0.493 32.431 31.823 0.192 0.000 0.969 200 V HN 0.035 nan 8.190 nan 0.000 0.482 201 R N 3.832 124.409 120.500 0.128 0.000 2.338 201 R HA 0.753 5.091 4.340 -0.002 0.000 0.317 201 R C -0.427 175.877 176.300 0.007 0.000 0.968 201 R CA -0.385 55.752 56.100 0.062 0.000 0.849 201 R CB 1.781 32.138 30.300 0.096 0.000 1.128 201 R HN 0.753 nan 8.270 nan 0.000 0.448 202 A N 3.005 125.757 122.820 -0.112 0.000 2.350 202 A HA 0.624 4.943 4.320 -0.002 0.000 0.324 202 A C -1.190 176.145 177.584 -0.416 0.000 1.118 202 A CA -0.690 51.192 52.037 -0.259 0.000 0.783 202 A CB 0.881 19.790 19.000 -0.151 0.000 1.236 202 A HN 0.803 nan 8.150 nan 0.000 0.457 203 H N 0.429 119.316 119.070 -0.304 0.000 2.717 203 H HA 0.596 5.150 4.556 -0.002 0.000 0.366 203 H C -1.128 174.045 175.328 -0.259 0.000 1.132 203 H CA -0.382 55.546 56.048 -0.200 0.000 1.180 203 H CB 1.955 31.621 29.762 -0.160 0.000 1.678 203 H HN 0.837 nan 8.280 nan 0.000 0.537 204 D N 0.898 121.277 120.400 -0.036 0.000 2.559 204 D HA 0.340 4.979 4.640 -0.002 0.000 0.250 204 D C -0.864 175.425 176.300 -0.018 0.000 1.135 204 D CA -0.966 52.966 54.000 -0.114 0.000 0.955 204 D CB 1.393 42.151 40.800 -0.071 0.000 1.442 204 D HN 0.415 nan 8.370 nan 0.000 0.471 205 N N 0.286 118.940 118.700 -0.077 0.000 2.336 205 N HA 0.312 5.051 4.740 -0.002 0.000 0.290 205 N C -1.933 173.649 175.510 0.120 0.000 1.058 205 N CA -0.493 52.577 53.050 0.032 0.000 0.865 205 N CB 2.427 40.900 38.487 -0.023 0.000 1.581 205 N HN 0.560 nan 8.380 nan 0.000 0.480 206 D N 1.540 122.094 120.400 0.257 0.000 2.629 206 D HA 0.279 4.918 4.640 -0.002 0.000 0.250 206 D C -1.160 175.288 176.300 0.247 0.000 1.126 206 D CA -0.199 54.013 54.000 0.354 0.000 0.852 206 D CB 1.428 42.502 40.800 0.457 0.000 1.335 206 D HN 0.259 nan 8.370 nan 0.000 0.518 207 E N 1.974 122.204 120.200 0.049 0.000 2.114 207 E HA 0.247 4.595 4.350 -0.002 0.000 0.266 207 E C -0.904 175.528 176.600 -0.280 0.000 0.896 207 E CA -0.584 55.670 56.400 -0.243 0.000 0.750 207 E CB 0.971 30.246 29.700 -0.710 0.000 1.121 207 E HN 0.291 nan 8.360 nan 0.000 0.413 208 H N 2.873 121.856 119.070 -0.144 0.000 3.014 208 H HA 0.113 4.668 4.556 -0.002 0.000 0.266 208 H C 0.081 175.359 175.328 -0.083 0.000 1.455 208 H CA -0.166 55.854 56.048 -0.047 0.000 1.402 208 H CB -0.194 29.654 29.762 0.144 0.000 1.626 208 H HN 0.681 nan 8.280 nan 0.000 0.520 209 Y N 1.017 121.368 120.300 0.085 0.000 2.256 209 Y HA -0.241 4.308 4.550 -0.002 0.000 0.288 209 Y C 1.924 177.857 175.900 0.056 0.000 1.155 209 Y CA 0.999 59.132 58.100 0.055 0.000 1.203 209 Y CB -0.184 38.288 38.460 0.021 0.000 0.980 209 Y HN 0.509 nan 8.280 nan 0.000 0.530 210 M N -0.852 118.865 119.600 0.195 0.000 2.556 210 M HA 0.002 4.481 4.480 -0.002 0.000 0.245 210 M C 1.070 177.452 176.300 0.136 0.000 1.128 210 M CA 0.768 56.159 55.300 0.152 0.000 1.069 210 M CB 0.344 33.027 32.600 0.139 0.000 1.469 210 M HN 0.049 nan 8.290 nan 0.000 0.494 211 R N -0.295 120.294 120.500 0.147 0.000 2.437 211 R HA 0.115 4.453 4.340 -0.002 0.000 0.257 211 R C -0.282 176.053 176.300 0.060 0.000 0.927 211 R CA 0.200 56.367 56.100 0.113 0.000 1.078 211 R CB 0.013 30.405 30.300 0.153 0.000 1.161 211 R HN 0.211 nan 8.270 nan 0.000 0.529 212 D N 1.166 121.602 120.400 0.061 0.000 2.772 212 D HA -0.177 4.462 4.640 -0.002 0.000 0.233 212 D C -0.735 175.535 176.300 -0.051 0.000 1.143 212 D CA 0.951 54.961 54.000 0.017 0.000 0.700 212 D CB -0.960 39.849 40.800 0.014 0.000 1.076 212 D HN 0.213 nan 8.370 nan 0.000 0.430 213 L N -0.225 120.953 121.223 -0.075 0.000 2.381 213 L HA 0.470 4.808 4.340 -0.002 0.000 0.268 213 L C 0.378 177.078 176.870 -0.284 0.000 0.997 213 L CA -0.492 54.194 54.840 -0.255 0.000 0.818 213 L CB 2.375 44.213 42.059 -0.368 0.000 1.310 213 L HN -0.246 nan 8.230 nan 0.000 0.416 214 T N 2.029 116.341 114.554 -0.402 0.000 2.824 214 T HA 0.640 4.989 4.350 -0.002 0.000 0.282 214 T C -0.835 173.611 174.700 -0.423 0.000 0.993 214 T CA -0.335 61.610 62.100 -0.259 0.000 0.967 214 T CB 0.854 69.636 68.868 -0.142 0.000 0.960 214 T HN 0.110 nan 8.240 nan 0.000 0.441 215 F N 1.741 121.685 119.950 -0.009 0.000 2.495 215 F HA 0.647 5.173 4.527 -0.002 0.000 0.327 215 F C 0.755 176.575 175.800 0.034 0.000 1.103 215 F CA -1.126 56.877 58.000 0.006 0.000 0.949 215 F CB 1.677 40.681 39.000 0.008 0.000 1.142 215 F HN 0.132 nan 8.300 nan 0.000 0.457 216 R N 2.038 122.653 120.500 0.192 0.000 2.561 216 R HA 0.494 4.833 4.340 -0.002 0.000 0.297 216 R C -1.127 175.254 176.300 0.136 0.000 0.969 216 R CA -0.796 55.387 56.100 0.137 0.000 0.879 216 R CB 2.245 32.593 30.300 0.081 0.000 1.178 216 R HN 0.716 nan 8.270 nan 0.000 0.445 217 E N 2.166 122.437 120.200 0.118 0.000 2.312 217 E HA 0.407 4.755 4.350 -0.002 0.000 0.267 217 E C -1.204 175.403 176.600 0.012 0.000 0.894 217 E CA -1.029 55.420 56.400 0.082 0.000 0.773 217 E CB 3.127 32.889 29.700 0.104 0.000 1.241 217 E HN 0.169 nan 8.360 nan 0.000 0.432 218 K N 1.325 121.702 120.400 -0.039 0.000 2.513 218 K HA 0.372 4.690 4.320 -0.002 0.000 0.251 218 K C -1.437 175.089 176.600 -0.123 0.000 0.939 218 K CA -0.348 55.824 56.287 -0.191 0.000 0.793 218 K CB 1.855 34.249 32.500 -0.176 0.000 1.241 218 K HN 0.697 nan 8.250 nan 0.000 0.431 219 T N -1.284 113.179 114.554 -0.151 0.000 2.901 219 T HA 0.643 4.992 4.350 -0.002 0.000 0.293 219 T C -0.723 173.945 174.700 -0.052 0.000 1.084 219 T CA -0.735 61.333 62.100 -0.053 0.000 1.008 219 T CB 1.832 70.712 68.868 0.021 0.000 1.170 219 T HN 0.294 nan 8.240 nan 0.000 0.509 220 S N -1.223 114.478 115.700 0.001 0.000 2.564 220 S HA 0.677 5.145 4.470 -0.002 0.000 0.274 220 S C 0.730 175.359 174.600 0.048 0.000 1.124 220 S CA 0.263 58.480 58.200 0.028 0.000 0.869 220 S CB 1.066 64.285 63.200 0.031 0.000 1.105 220 S HN 2.203 nan 8.310 nan 0.000 0.472 221 G N 1.913 110.755 108.800 0.070 0.000 2.249 221 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.273 221 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.273 221 G C 0.131 175.020 174.900 -0.018 0.000 1.036 221 G CA 0.612 45.739 45.100 0.043 0.000 0.824 221 G HN 1.307 nan 8.290 nan 0.000 0.504 222 S N -1.434 114.268 115.700 0.003 0.000 2.707 222 S HA 0.759 5.228 4.470 -0.002 0.000 0.276 222 S C 0.355 174.894 174.600 -0.102 0.000 1.179 222 S CA -0.386 57.811 58.200 -0.005 0.000 0.992 222 S CB 2.034 65.287 63.200 0.088 0.000 1.030 222 S HN 0.739 nan 8.310 nan 0.000 0.554 223 R N -0.102 120.333 120.500 -0.108 0.000 2.486 223 R HA 0.510 4.849 4.340 -0.002 0.000 0.286 223 R C -1.719 174.440 176.300 -0.236 0.000 0.999 223 R CA -0.698 55.227 56.100 -0.291 0.000 0.993 223 R CB 0.837 31.002 30.300 -0.226 0.000 1.084 223 R HN 0.806 nan 8.270 nan 0.000 0.487 224 Y N 3.219 123.119 120.300 -0.666 0.000 2.442 224 Y HA 0.422 4.971 4.550 -0.002 0.000 0.344 224 Y C -1.997 173.456 175.900 -0.744 0.000 0.976 224 Y CA -0.803 56.926 58.100 -0.618 0.000 1.040 224 Y CB 1.407 39.502 38.460 -0.608 0.000 1.228 224 Y HN 0.579 nan 8.280 nan 0.000 0.451 225 Y N 3.449 123.088 120.300 -1.101 0.000 2.425 225 Y HA 0.776 5.325 4.550 -0.002 0.000 0.344 225 Y C 0.279 175.414 175.900 -1.275 0.000 0.969 225 Y CA -0.915 56.685 58.100 -0.834 0.000 1.052 225 Y CB 2.636 40.986 38.460 -0.183 0.000 1.215 225 Y HN 0.847 nan 8.280 nan 0.000 0.451 226 G N 0.309 108.690 108.800 -0.698 0.000 2.696 226 G HA2 0.539 4.498 3.960 -0.002 0.000 0.295 226 G HA3 0.539 4.498 3.960 -0.002 0.000 0.295 226 G C -1.667 173.234 174.900 0.001 0.000 1.398 226 G CA -0.830 44.068 45.100 -0.336 0.000 0.920 226 G HN 0.479 nan 8.290 nan 0.000 0.492 227 T N -0.623 114.013 114.554 0.137 0.000 2.912 227 T HA 0.608 4.957 4.350 -0.002 0.000 0.299 227 T C -1.262 173.532 174.700 0.156 0.000 1.052 227 T CA -0.339 61.888 62.100 0.212 0.000 0.996 227 T CB 1.737 70.796 68.868 0.319 0.000 1.070 227 T HN 0.585 nan 8.240 nan 0.000 0.465 228 V N 5.978 125.994 119.914 0.169 0.000 2.444 228 V HA 0.605 4.724 4.120 -0.002 0.000 0.294 228 V C -0.496 175.717 176.094 0.198 0.000 1.022 228 V CA -0.698 61.694 62.300 0.154 0.000 0.850 228 V CB 1.435 33.337 31.823 0.131 0.000 0.992 228 V HN 0.782 nan 8.190 nan 0.000 0.426 229 I N 6.022 126.735 120.570 0.238 0.000 2.447 229 I HA 0.506 4.675 4.170 -0.002 0.000 0.287 229 I C -0.580 175.665 176.117 0.215 0.000 1.023 229 I CA -0.452 60.990 61.300 0.237 0.000 1.083 229 I CB 1.915 40.093 38.000 0.296 0.000 1.245 229 I HN 0.766 nan 8.210 nan 0.000 0.434 230 N N 5.285 124.065 118.700 0.135 0.000 2.225 230 N HA 0.810 5.549 4.740 -0.002 0.000 0.298 230 N C -1.396 174.144 175.510 0.050 0.000 1.076 230 N CA -0.761 52.361 53.050 0.120 0.000 0.792 230 N CB 3.068 41.579 38.487 0.040 0.000 1.498 230 N HN 0.523 nan 8.380 nan 0.000 0.474 231 A N 0.837 123.719 122.820 0.102 0.000 2.343 231 A HA 0.862 5.181 4.320 -0.002 0.000 0.308 231 A C -0.246 177.362 177.584 0.040 0.000 1.092 231 A CA -0.523 51.528 52.037 0.023 0.000 0.751 231 A CB 1.456 20.591 19.000 0.225 0.000 1.203 231 A HN 0.905 nan 8.150 nan 0.000 0.452 232 G N -0.045 108.631 108.800 -0.205 0.000 2.708 232 G HA2 0.626 4.585 3.960 -0.002 0.000 0.289 232 G HA3 0.626 4.585 3.960 -0.002 0.000 0.289 232 G C -1.940 172.782 174.900 -0.297 0.000 1.416 232 G CA -0.468 44.574 45.100 -0.096 0.000 0.829 232 G HN 0.532 nan 8.290 nan 0.000 0.480 233 Y N -0.801 119.504 120.300 0.010 0.000 2.406 233 Y HA 0.421 4.969 4.550 -0.002 0.000 0.340 233 Y C -0.884 174.978 175.900 -0.064 0.000 0.975 233 Y CA -0.600 57.534 58.100 0.057 0.000 1.056 233 Y CB 2.314 40.852 38.460 0.130 0.000 1.210 233 Y HN 0.476 nan 8.280 nan 0.000 0.448 234 Y N 2.990 123.392 120.300 0.170 0.000 2.531 234 Y HA 0.126 4.675 4.550 -0.002 0.000 0.347 234 Y C 1.316 177.280 175.900 0.106 0.000 1.024 234 Y CA -0.293 57.858 58.100 0.086 0.000 1.306 234 Y CB 0.643 39.109 38.460 0.010 0.000 1.149 234 Y HN 0.585 nan 8.280 nan 0.000 0.527 235 V N 0.016 120.037 119.914 0.179 0.000 2.951 235 V HA 0.031 4.149 4.120 -0.002 0.000 0.255 235 V C 0.704 176.867 176.094 0.114 0.000 1.088 235 V CA 1.293 63.669 62.300 0.127 0.000 1.109 235 V CB -0.491 31.384 31.823 0.087 0.000 0.724 235 V HN 0.727 nan 8.190 nan 0.000 0.471 236 T N -5.105 109.530 114.554 0.134 0.000 2.865 236 T HA 0.589 4.938 4.350 -0.002 0.000 0.294 236 T C -2.510 172.248 174.700 0.097 0.000 1.119 236 T CA -1.351 60.805 62.100 0.093 0.000 1.007 236 T CB 1.528 70.441 68.868 0.075 0.000 1.225 236 T HN -0.025 nan 8.240 nan 0.000 0.515 237 P HA 0.036 nan 4.420 nan 0.000 0.223 237 P C 0.862 178.083 177.300 -0.132 0.000 1.144 237 P CA 0.894 63.934 63.100 -0.101 0.000 0.783 237 P CB 0.060 31.692 31.700 -0.114 0.000 0.771 238 N N -1.666 116.957 118.700 -0.129 0.000 2.197 238 N HA 0.178 4.917 4.740 -0.002 0.000 0.201 238 N C 0.095 175.366 175.510 -0.398 0.000 1.148 238 N CA 0.050 52.879 53.050 -0.369 0.000 0.883 238 N CB 0.868 38.941 38.487 -0.689 0.000 1.012 238 N HN -0.004 nan 8.380 nan 0.000 0.507 239 A N 1.163 123.954 122.820 -0.048 0.000 2.311 239 A HA 0.414 4.733 4.320 -0.002 0.000 0.306 239 A C -0.417 177.169 177.584 0.004 0.000 1.189 239 A CA -0.528 51.526 52.037 0.027 0.000 0.791 239 A CB 1.372 20.476 19.000 0.174 0.000 1.172 239 A HN -0.032 nan 8.150 nan 0.000 0.481 240 K N 2.926 123.239 120.400 -0.145 0.000 2.274 240 K HA 0.591 4.910 4.320 -0.002 0.000 0.262 240 K C -1.233 175.377 176.600 0.017 0.000 0.961 240 K CA -0.405 55.687 56.287 -0.325 0.000 0.833 240 K CB 1.494 33.519 32.500 -0.792 0.000 1.102 240 K HN 0.455 nan 8.250 nan 0.000 0.436 241 V N 6.030 125.972 119.914 0.047 0.000 2.509 241 V HA 0.498 4.617 4.120 -0.002 0.000 0.284 241 V C -0.456 175.736 176.094 0.164 0.000 1.047 241 V CA -0.449 61.899 62.300 0.079 0.000 0.952 241 V CB 0.379 32.236 31.823 0.056 0.000 0.988 241 V HN 0.717 nan 8.190 nan 0.000 0.469 242 F N 2.329 122.283 119.950 0.006 0.000 2.645 242 F HA 0.939 5.465 4.527 -0.002 0.000 0.310 242 F C -0.379 175.452 175.800 0.051 0.000 1.102 242 F CA -1.264 56.742 58.000 0.011 0.000 0.952 242 F CB 1.405 40.380 39.000 -0.042 0.000 1.326 242 F HN 0.580 nan 8.300 nan 0.000 0.456 243 A N 1.404 124.378 122.820 0.257 0.000 2.337 243 A HA 0.710 5.029 4.320 -0.002 0.000 0.329 243 A C -1.150 176.654 177.584 0.367 0.000 1.146 243 A CA -0.593 51.568 52.037 0.207 0.000 0.800 243 A CB 1.413 20.509 19.000 0.161 0.000 1.220 243 A HN 0.930 nan 8.150 nan 0.000 0.472 244 E N 1.258 121.659 120.200 0.335 0.000 2.256 244 E HA 0.552 4.901 4.350 -0.002 0.000 0.268 244 E C -1.920 174.862 176.600 0.302 0.000 0.877 244 E CA -0.460 56.141 56.400 0.334 0.000 0.757 244 E CB 1.287 31.212 29.700 0.374 0.000 1.183 244 E HN 0.541 nan 8.360 nan 0.000 0.418 245 F N 2.896 122.941 119.950 0.158 0.000 2.480 245 F HA 0.606 5.133 4.527 -0.001 0.000 0.329 245 F C -0.859 175.042 175.800 0.168 0.000 1.091 245 F CA -0.178 57.915 58.000 0.155 0.000 0.972 245 F CB 2.213 41.291 39.000 0.130 0.000 1.150 245 F HN 0.339 nan 8.300 nan 0.000 0.467 246 T N 5.330 119.393 114.554 -0.819 0.000 2.912 246 T HA 0.432 4.780 4.350 -0.002 0.000 0.299 246 T C -2.355 171.946 174.700 -0.665 0.000 1.052 246 T CA -0.405 61.391 62.100 -0.508 0.000 0.996 246 T CB 0.941 69.706 68.868 -0.172 0.000 1.070 246 T HN 0.569 nan 8.240 nan 0.000 0.465 247 Y N 1.710 121.769 120.300 -0.403 0.000 2.433 247 Y HA 0.629 5.178 4.550 -0.002 0.000 0.337 247 Y C -1.071 174.792 175.900 -0.062 0.000 1.026 247 Y CA -0.485 57.507 58.100 -0.178 0.000 1.037 247 Y CB 1.784 40.215 38.460 -0.048 0.000 1.245 247 Y HN 0.584 nan 8.280 nan 0.000 0.443 248 S N 5.966 121.294 115.700 -0.620 0.000 2.538 248 S HA 0.504 4.973 4.470 -0.002 0.000 0.288 248 S C -1.529 172.670 174.600 -0.669 0.000 1.108 248 S CA -1.021 56.896 58.200 -0.472 0.000 0.971 248 S CB 1.607 64.778 63.200 -0.047 0.000 1.041 248 S HN 0.538 nan 8.310 nan 0.000 0.483 249 K N 2.663 122.686 120.400 -0.629 0.000 2.579 249 K HA 0.367 4.686 4.320 -0.002 0.000 0.250 249 K C -1.910 174.487 176.600 -0.339 0.000 0.952 249 K CA -0.451 55.626 56.287 -0.349 0.000 0.857 249 K CB 0.740 33.187 32.500 -0.089 0.000 1.123 249 K HN 0.648 nan 8.250 nan 0.000 0.433 250 Y N 2.671 122.904 120.300 -0.113 0.000 2.454 250 Y HA 0.162 4.711 4.550 -0.002 0.000 0.345 250 Y C 0.211 176.102 175.900 -0.017 0.000 0.970 250 Y CA -0.644 57.386 58.100 -0.117 0.000 1.204 250 Y CB 0.757 38.864 38.460 -0.588 0.000 1.122 250 Y HN 0.512 nan 8.280 nan 0.000 0.514 251 D N 2.671 123.169 120.400 0.162 0.000 2.362 251 D HA 0.042 4.681 4.640 -0.002 0.000 0.242 251 D C 0.352 176.777 176.300 0.208 0.000 1.132 251 D CA -0.107 53.998 54.000 0.175 0.000 0.907 251 D CB 0.817 41.702 40.800 0.142 0.000 1.195 251 D HN 0.574 nan 8.370 nan 0.000 0.429 270 I N 3.240 123.873 120.570 0.106 0.000 2.328 270 I HA 0.714 4.883 4.170 -0.002 0.000 0.287 270 I C 0.528 176.693 176.117 0.080 0.000 1.012 270 I CA -0.407 60.957 61.300 0.107 0.000 1.195 270 I CB 1.267 39.349 38.000 0.137 0.000 1.350 270 I HN 0.535 nan 8.210 nan 0.000 0.464 271 G N 2.995 111.835 108.800 0.066 0.000 2.685 271 G HA2 0.675 4.634 3.960 -0.002 0.000 0.298 271 G HA3 0.675 4.634 3.960 -0.002 0.000 0.298 271 G C 0.237 175.168 174.900 0.052 0.000 1.277 271 G CA -0.180 44.950 45.100 0.051 0.000 0.986 271 G HN 0.872 nan 8.290 nan 0.000 0.487 272 G N 0.405 109.228 108.800 0.038 0.000 2.629 272 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.313 272 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.313 272 G C 0.884 175.804 174.900 0.034 0.000 1.217 272 G CA 0.972 46.091 45.100 0.032 0.000 0.994 272 G HN 0.657 nan 8.290 nan 0.000 0.549 273 D N 1.375 121.792 120.400 0.027 0.000 2.348 273 D HA 0.277 4.916 4.640 -0.002 0.000 0.216 273 D C 2.536 178.874 176.300 0.064 0.000 0.970 273 D CA 1.453 55.459 54.000 0.010 0.000 0.889 273 D CB -0.413 40.386 40.800 -0.003 0.000 0.912 273 D HN 0.689 nan 8.370 nan 0.000 0.524 274 A N 0.140 123.024 122.820 0.105 0.000 2.072 274 A HA 0.377 4.695 4.320 -0.002 0.000 0.216 274 A C 1.285 179.010 177.584 0.234 0.000 1.156 274 A CA 0.595 52.732 52.037 0.167 0.000 0.701 274 A CB 0.090 19.157 19.000 0.113 0.000 0.816 274 A HN 0.173 nan 8.150 nan 0.000 0.458 275 A N -0.463 122.471 122.820 0.190 0.000 2.303 275 A HA 0.626 4.944 4.320 -0.002 0.000 0.317 275 A C 0.286 178.023 177.584 0.256 0.000 1.149 275 A CA 0.095 52.243 52.037 0.185 0.000 0.822 275 A CB 0.671 19.739 19.000 0.115 0.000 1.131 275 A HN 1.070 nan 8.150 nan 0.000 0.493 276 G N 0.617 109.572 108.800 0.258 0.000 2.711 276 G HA2 0.563 4.522 3.960 -0.002 0.000 0.288 276 G HA3 0.563 4.522 3.960 -0.002 0.000 0.288 276 G C -1.248 173.805 174.900 0.255 0.000 1.451 276 G CA -0.314 44.968 45.100 0.305 0.000 1.186 276 G HN 0.657 nan 8.290 nan 0.000 0.560 277 I N 2.212 122.943 120.570 0.268 0.000 2.512 277 I HA 0.590 4.759 4.170 -0.002 0.000 0.287 277 I C -0.087 176.300 176.117 0.450 0.000 1.069 277 I CA -0.758 60.733 61.300 0.318 0.000 1.056 277 I CB 2.298 40.416 38.000 0.198 0.000 1.229 277 I HN 0.614 nan 8.210 nan 0.000 0.429 278 S N 4.812 120.807 115.700 0.493 0.000 2.638 278 S HA 0.651 5.120 4.470 -0.002 0.000 0.274 278 S C -1.375 173.433 174.600 0.346 0.000 1.157 278 S CA -0.810 57.649 58.200 0.432 0.000 0.826 278 S CB 2.858 66.255 63.200 0.328 0.000 1.139 278 S HN 0.702 nan 8.310 nan 0.000 0.474 279 N N 0.138 118.916 118.700 0.131 0.000 2.446 279 N HA 0.316 5.055 4.740 -0.002 0.000 0.272 279 N C -2.167 173.353 175.510 0.017 0.000 1.127 279 N CA -0.472 52.604 53.050 0.045 0.000 0.896 279 N CB 2.070 40.578 38.487 0.034 0.000 1.658 279 N HN 0.758 nan 8.380 nan 0.000 0.483 280 K N 1.498 121.879 120.400 -0.032 0.000 2.324 280 K HA 0.446 4.765 4.320 -0.002 0.000 0.253 280 K C -1.020 175.544 176.600 -0.060 0.000 0.932 280 K CA -0.784 55.456 56.287 -0.079 0.000 0.799 280 K CB 1.663 34.160 32.500 -0.004 0.000 1.154 280 K HN 0.759 nan 8.250 nan 0.000 0.425 281 N N 0.274 118.903 118.700 -0.118 0.000 2.708 281 N HA 0.483 5.222 4.740 -0.002 0.000 0.257 281 N C -1.641 173.866 175.510 -0.004 0.000 1.373 281 N CA -0.916 52.121 53.050 -0.021 0.000 0.843 281 N CB 1.046 39.584 38.487 0.085 0.000 1.503 281 N HN 0.531 nan 8.380 nan 0.000 0.504 282 Y N -2.604 117.660 120.300 -0.061 0.000 2.588 282 Y HA 0.838 5.387 4.550 -0.002 0.000 0.343 282 Y C -1.252 174.549 175.900 -0.164 0.000 1.065 282 Y CA -1.028 57.002 58.100 -0.117 0.000 1.038 282 Y CB 1.534 40.030 38.460 0.060 0.000 1.297 282 Y HN 0.775 nan 8.280 nan 0.000 0.467 283 T N -0.159 114.294 114.554 -0.169 0.000 2.893 283 T HA 0.788 5.137 4.350 -0.002 0.000 0.291 283 T C -1.641 173.064 174.700 0.008 0.000 1.028 283 T CA -0.839 61.126 62.100 -0.224 0.000 0.995 283 T CB 1.532 70.149 68.868 -0.418 0.000 1.051 283 T HN 0.770 nan 8.240 nan 0.000 0.470 284 V N 3.188 123.140 119.914 0.063 0.000 2.482 284 V HA 0.745 4.864 4.120 -0.002 0.000 0.295 284 V C 0.200 176.337 176.094 0.073 0.000 1.026 284 V CA -0.548 61.852 62.300 0.166 0.000 0.856 284 V CB 1.337 33.315 31.823 0.259 0.000 1.001 284 V HN 1.345 nan 8.190 nan 0.000 0.424 285 T N 1.626 116.228 114.554 0.080 0.000 2.883 285 T HA 0.951 5.300 4.350 -0.002 0.000 0.296 285 T C -0.570 174.133 174.700 0.005 0.000 1.117 285 T CA -0.584 61.535 62.100 0.032 0.000 1.006 285 T CB 2.420 71.305 68.868 0.030 0.000 1.191 285 T HN 1.147 nan 8.240 nan 0.000 0.508 286 A N -0.259 122.505 122.820 -0.093 0.000 2.449 286 A HA 1.042 5.361 4.320 -0.002 0.000 0.302 286 A C 0.114 177.457 177.584 -0.402 0.000 1.048 286 A CA -0.223 51.666 52.037 -0.246 0.000 0.708 286 A CB 1.509 20.429 19.000 -0.134 0.000 1.274 286 A HN 1.778 nan 8.150 nan 0.000 0.410 287 G N -0.353 107.951 108.800 -0.827 0.000 2.510 287 G HA2 0.529 4.488 3.960 -0.002 0.000 0.277 287 G HA3 0.529 4.488 3.960 -0.002 0.000 0.277 287 G C -1.981 172.530 174.900 -0.649 0.000 1.223 287 G CA -0.367 44.351 45.100 -0.636 0.000 0.887 287 G HN 1.096 nan 8.290 nan 0.000 0.485 288 L N 0.929 122.035 121.223 -0.194 0.000 2.385 288 L HA 0.687 5.025 4.340 -0.002 0.000 0.273 288 L C -0.902 176.186 176.870 0.363 0.000 0.990 288 L CA -0.600 54.295 54.840 0.092 0.000 0.821 288 L CB 1.981 44.081 42.059 0.069 0.000 1.279 288 L HN 0.787 nan 8.230 nan 0.000 0.412 289 Q N 3.472 123.500 119.800 0.380 0.000 2.337 289 Q HA 0.351 4.690 4.340 -0.002 0.000 0.266 289 Q C -2.209 173.872 176.000 0.134 0.000 1.023 289 Q CA -0.575 55.372 55.803 0.240 0.000 0.829 289 Q CB 2.460 31.245 28.738 0.078 0.000 1.306 289 Q HN 0.622 nan 8.270 nan 0.000 0.449 290 Y N 2.326 122.598 120.300 -0.046 0.000 2.425 290 Y HA 0.444 4.993 4.550 -0.002 0.000 0.344 290 Y C -1.163 174.499 175.900 -0.397 0.000 0.969 290 Y CA -0.898 57.060 58.100 -0.236 0.000 1.052 290 Y CB 1.690 39.943 38.460 -0.345 0.000 1.215 290 Y HN 0.655 nan 8.280 nan 0.000 0.451 291 R N 5.772 125.781 120.500 -0.819 0.000 2.255 291 R HA 0.477 4.816 4.340 -0.002 0.000 0.326 291 R C -1.608 174.236 176.300 -0.761 0.000 0.986 291 R CA -0.253 55.497 56.100 -0.583 0.000 0.847 291 R CB 0.456 30.557 30.300 -0.332 0.000 1.111 291 R HN 0.597 nan 8.270 nan 0.000 0.452 292 F N 0.000 119.693 119.950 -0.428 0.000 2.286 292 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 292 F CA 0.000 57.713 58.000 -0.478 0.000 1.383 292 F CB 0.000 38.505 39.000 -0.825 0.000 1.145 292 F HN 0.000 nan 8.300 nan 0.000 0.574