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 1r15_1_C DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYEL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREcRL DATA SEQUENCE A 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.133 176.117 0.027 0.000 1.063 1 I CA 0.000 61.313 61.300 0.022 0.000 1.566 1 I CB 0.000 38.014 38.000 0.023 0.000 1.214 2 V N 9.468 129.400 119.914 0.031 0.000 2.407 2 V HA 0.645 4.764 4.120 -0.003 0.000 0.278 2 V C -1.989 174.144 176.094 0.065 0.000 1.037 2 V CA -1.469 60.857 62.300 0.044 0.000 0.900 2 V CB 1.492 33.338 31.823 0.039 0.000 0.983 2 V HN 0.610 nan 8.190 nan 0.000 0.459 3 P HA 0.131 nan 4.420 nan 0.000 0.272 3 P C -0.167 177.226 177.300 0.156 0.000 1.223 3 P CA -0.017 63.169 63.100 0.142 0.000 0.784 3 P CB 0.377 32.186 31.700 0.181 0.000 0.923 4 T N 3.270 117.943 114.554 0.199 0.000 2.888 4 T HA 0.106 4.455 4.350 -0.003 0.000 0.301 4 T C 0.859 175.667 174.700 0.179 0.000 1.001 4 T CA -0.114 62.092 62.100 0.176 0.000 1.147 4 T CB 0.006 68.997 68.868 0.206 0.000 0.931 4 T HN 0.282 nan 8.240 nan 0.000 0.541 5 R N 2.231 122.808 120.500 0.129 0.000 2.679 5 R HA 0.152 4.490 4.340 -0.003 0.000 0.269 5 R C 0.528 176.898 176.300 0.117 0.000 1.076 5 R CA -0.486 55.687 56.100 0.122 0.000 1.160 5 R CB 0.192 30.540 30.300 0.080 0.000 1.054 5 R HN 0.718 nan 8.270 nan 0.000 0.507 6 E N 0.882 121.155 120.200 0.121 0.000 2.238 6 E HA -0.258 4.090 4.350 -0.003 0.000 0.219 6 E C 0.750 177.375 176.600 0.042 0.000 1.275 6 E CA 0.097 56.542 56.400 0.075 0.000 0.714 6 E CB -0.824 28.892 29.700 0.026 0.000 1.154 6 E HN 0.453 nan 8.360 nan 0.000 0.363 7 L N 0.879 122.173 121.223 0.119 0.000 2.010 7 L HA -0.307 4.031 4.340 -0.003 0.000 0.219 7 L C 2.262 179.063 176.870 -0.114 0.000 1.077 7 L CA 2.478 57.381 54.840 0.105 0.000 0.773 7 L CB -0.311 41.895 42.059 0.245 0.000 0.892 7 L HN 0.296 nan 8.230 nan 0.000 0.436 8 E N -0.301 119.658 120.200 -0.402 0.000 2.035 8 E HA -0.279 4.070 4.350 -0.003 0.000 0.204 8 E C 1.990 178.239 176.600 -0.585 0.000 1.025 8 E CA 1.888 57.662 56.400 -1.042 0.000 0.835 8 E CB -0.370 28.812 29.700 -0.864 0.000 0.764 8 E HN 0.638 nan 8.360 nan 0.000 0.457 9 N N 0.302 118.816 118.700 -0.309 0.000 2.069 9 N HA -0.140 4.598 4.740 -0.003 0.000 0.191 9 N C 2.098 177.554 175.510 -0.089 0.000 1.031 9 N CA 0.992 53.938 53.050 -0.173 0.000 0.852 9 N CB -0.641 37.785 38.487 -0.101 0.000 1.018 9 N HN 0.014 nan 8.380 nan 0.000 0.423 10 V N 1.416 121.300 119.914 -0.051 0.000 2.287 10 V HA -0.232 3.886 4.120 -0.003 0.000 0.248 10 V C 2.072 178.168 176.094 0.003 0.000 1.053 10 V CA 1.470 63.765 62.300 -0.008 0.000 1.027 10 V CB -0.705 31.128 31.823 0.017 0.000 0.646 10 V HN 0.148 nan 8.190 nan 0.000 0.447 11 F N 0.463 120.306 119.950 -0.178 0.000 2.046 11 F HA -0.215 4.311 4.527 -0.003 0.000 0.297 11 F C 2.100 177.830 175.800 -0.117 0.000 1.123 11 F CA 1.885 59.783 58.000 -0.171 0.000 1.199 11 F CB -0.417 38.468 39.000 -0.191 0.000 0.972 11 F HN 0.015 nan 8.300 nan 0.000 0.474 12 L N -0.184 121.164 121.223 0.208 0.000 2.083 12 L HA -0.141 4.198 4.340 -0.003 0.000 0.209 12 L C 2.779 179.666 176.870 0.028 0.000 1.083 12 L CA 1.267 56.180 54.840 0.121 0.000 0.752 12 L CB -1.585 40.458 42.059 -0.027 0.000 0.899 12 L HN 0.383 nan 8.230 nan 0.000 0.433 13 G N -0.305 108.497 108.800 0.003 0.000 2.433 13 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.216 13 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.216 13 G C 1.727 176.656 174.900 0.048 0.000 1.186 13 G CA 0.529 45.639 45.100 0.016 0.000 0.779 13 G HN 0.209 nan 8.290 nan 0.000 0.543 14 R N -0.789 119.737 120.500 0.044 0.000 2.096 14 R HA -0.060 4.278 4.340 -0.003 0.000 0.235 14 R C 2.618 179.005 176.300 0.145 0.000 1.127 14 R CA 1.288 57.479 56.100 0.152 0.000 0.968 14 R CB -0.788 29.559 30.300 0.078 0.000 0.861 14 R HN 0.455 nan 8.270 nan 0.000 0.440 15 c N 0.441 119.023 118.600 -0.030 0.000 2.462 15 c HA -0.078 4.490 4.570 -0.003 0.000 0.278 15 c C 2.490 176.614 174.090 0.057 0.000 1.253 15 c CA 0.974 57.271 56.329 -0.053 0.000 1.713 15 c CB -0.592 41.847 42.510 -0.118 0.000 2.049 15 c HN 0.394 nan 8.230 nan 0.000 0.477 16 K N 0.878 121.312 120.400 0.056 0.000 2.032 16 K HA -0.190 4.128 4.320 -0.003 0.000 0.209 16 K C 1.775 178.413 176.600 0.063 0.000 1.048 16 K CA 2.405 58.727 56.287 0.059 0.000 0.927 16 K CB -0.609 31.916 32.500 0.042 0.000 0.712 16 K HN 0.628 nan 8.250 nan 0.000 0.441 17 D N -0.917 119.528 120.400 0.075 0.000 2.123 17 D HA -0.231 4.408 4.640 -0.003 0.000 0.196 17 D C 1.794 178.097 176.300 0.006 0.000 0.992 17 D CA 1.276 55.309 54.000 0.055 0.000 0.833 17 D CB -0.249 40.619 40.800 0.112 0.000 0.954 17 D HN 0.351 nan 8.370 nan 0.000 0.455 18 Y N 1.331 121.556 120.300 -0.123 0.000 2.109 18 Y HA -0.118 4.430 4.550 -0.003 0.000 0.285 18 Y C 2.375 178.212 175.900 -0.105 0.000 1.131 18 Y CA 2.373 60.338 58.100 -0.225 0.000 1.121 18 Y CB -0.664 37.632 38.460 -0.272 0.000 0.987 18 Y HN 0.053 nan 8.280 nan 0.000 0.495 19 E N -0.106 120.238 120.200 0.239 0.000 2.068 19 E HA -0.272 4.076 4.350 -0.003 0.000 0.207 19 E C 1.903 178.534 176.600 0.052 0.000 1.032 19 E CA 2.408 58.899 56.400 0.152 0.000 0.839 19 E CB -0.320 29.439 29.700 0.099 0.000 0.758 19 E HN 0.470 nan 8.360 nan 0.000 0.457 20 I N 0.194 120.775 120.570 0.017 0.000 2.716 20 I HA -0.091 4.077 4.170 -0.003 0.000 0.259 20 I C 2.380 178.465 176.117 -0.054 0.000 1.172 20 I CA 1.714 63.007 61.300 -0.012 0.000 1.478 20 I CB -0.799 37.198 38.000 -0.006 0.000 1.104 20 I HN 0.369 nan 8.210 nan 0.000 0.439 21 T N -3.614 110.879 114.554 -0.101 0.000 3.130 21 T HA 0.221 4.569 4.350 -0.003 0.000 0.288 21 T C 1.619 176.159 174.700 -0.267 0.000 0.936 21 T CA -0.379 61.632 62.100 -0.149 0.000 0.897 21 T CB 0.525 69.325 68.868 -0.114 0.000 1.178 21 T HN -0.085 nan 8.240 nan 0.000 0.543 22 R N 0.988 121.232 120.500 -0.427 0.000 2.048 22 R HA 0.252 4.590 4.340 -0.003 0.000 0.224 22 R C 0.187 176.028 176.300 -0.764 0.000 1.163 22 R CA 1.131 56.815 56.100 -0.694 0.000 0.956 22 R CB -0.694 28.955 30.300 -1.086 0.000 0.849 22 R HN 0.501 nan 8.270 nan 0.000 0.435 23 Y N 0.867 120.832 120.300 -0.559 0.000 2.669 23 Y HA 0.298 4.846 4.550 -0.003 0.000 0.302 23 Y C 1.441 177.234 175.900 -0.178 0.000 1.000 23 Y CA -0.364 57.563 58.100 -0.289 0.000 1.222 23 Y CB -0.237 38.090 38.460 -0.220 0.000 1.209 23 Y HN -0.098 nan 8.280 nan 0.000 0.571 24 L N -0.307 120.864 121.223 -0.086 0.000 2.085 24 L HA -0.334 4.004 4.340 -0.003 0.000 0.218 24 L C 1.389 178.255 176.870 -0.007 0.000 1.080 24 L CA 1.743 56.557 54.840 -0.044 0.000 0.776 24 L CB -0.056 41.962 42.059 -0.068 0.000 0.891 24 L HN 0.371 nan 8.230 nan 0.000 0.437 25 D N -0.993 119.402 120.400 -0.009 0.000 2.346 25 D HA 0.035 4.674 4.640 -0.003 0.000 0.206 25 D C 2.024 178.341 176.300 0.028 0.000 1.001 25 D CA 0.683 54.685 54.000 0.003 0.000 0.871 25 D CB 0.425 41.216 40.800 -0.014 0.000 0.943 25 D HN 0.294 nan 8.370 nan 0.000 0.518 26 I N 0.004 120.615 120.570 0.069 0.000 2.628 26 I HA 0.042 4.210 4.170 -0.003 0.000 0.255 26 I C 0.853 177.013 176.117 0.072 0.000 1.119 26 I CA 0.572 61.921 61.300 0.082 0.000 1.448 26 I CB 0.239 38.331 38.000 0.154 0.000 1.133 26 I HN -0.196 nan 8.210 nan 0.000 0.438 27 L N 0.590 121.871 121.223 0.097 0.000 2.354 27 L HA 0.483 4.821 4.340 -0.003 0.000 0.269 27 L C -2.454 174.472 176.870 0.093 0.000 1.005 27 L CA -1.952 52.939 54.840 0.085 0.000 0.819 27 L CB 1.691 43.804 42.059 0.091 0.000 1.311 27 L HN -0.190 nan 8.230 nan 0.000 0.423 28 P HA 0.201 nan 4.420 nan 0.000 0.272 28 P C -0.973 176.385 177.300 0.095 0.000 1.223 28 P CA -0.588 62.553 63.100 0.069 0.000 0.784 28 P CB 0.478 32.209 31.700 0.051 0.000 0.923 29 R N 0.808 121.357 120.500 0.081 0.000 2.560 29 R HA 0.390 4.728 4.340 -0.003 0.000 0.270 29 R C -0.109 176.229 176.300 0.064 0.000 1.074 29 R CA -0.858 55.299 56.100 0.094 0.000 1.140 29 R CB 0.214 30.557 30.300 0.072 0.000 1.073 29 R HN 0.278 nan 8.270 nan 0.000 0.527 30 V N 1.989 121.935 119.914 0.053 0.000 2.743 30 V HA 0.151 4.269 4.120 -0.003 0.000 0.301 30 V C 1.832 177.943 176.094 0.028 0.000 1.057 30 V CA -0.175 62.139 62.300 0.022 0.000 1.006 30 V CB 1.568 33.382 31.823 -0.015 0.000 1.024 30 V HN 0.746 nan 8.190 nan 0.000 0.473 31 R N 1.985 122.498 120.500 0.022 0.000 2.073 31 R HA 0.008 4.346 4.340 -0.003 0.000 0.229 31 R C 0.932 177.252 176.300 0.032 0.000 1.120 31 R CA 1.090 57.206 56.100 0.027 0.000 0.967 31 R CB -0.071 30.243 30.300 0.024 0.000 0.862 31 R HN 0.790 nan 8.270 nan 0.000 0.436 32 S N 1.586 117.305 115.700 0.032 0.000 2.579 32 S HA 0.013 4.481 4.470 -0.003 0.000 0.275 32 S C -0.317 174.321 174.600 0.064 0.000 1.345 32 S CA -0.483 57.746 58.200 0.049 0.000 1.031 32 S CB 0.884 64.116 63.200 0.053 0.000 0.892 32 S HN 0.393 nan 8.310 nan 0.000 0.529 33 D N -0.064 120.382 120.400 0.077 0.000 2.387 33 D HA 0.136 4.775 4.640 -0.003 0.000 0.251 33 D C 0.744 177.123 176.300 0.132 0.000 1.141 33 D CA -0.704 53.349 54.000 0.088 0.000 0.987 33 D CB 0.831 41.676 40.800 0.074 0.000 1.116 33 D HN 0.429 nan 8.370 nan 0.000 0.491 34 c N 0.150 118.835 118.600 0.143 0.000 2.413 34 c HA -0.136 4.432 4.570 -0.003 0.000 0.276 34 c C 3.039 177.300 174.090 0.285 0.000 1.248 34 c CA 1.059 57.523 56.329 0.225 0.000 1.742 34 c CB -1.248 41.368 42.510 0.178 0.000 2.017 34 c HN 0.667 nan 8.230 nan 0.000 0.481 35 S N 0.999 116.813 115.700 0.190 0.000 2.370 35 S HA -0.140 4.328 4.470 -0.003 0.000 0.226 35 S C 2.176 176.909 174.600 0.221 0.000 1.033 35 S CA 1.433 59.746 58.200 0.189 0.000 1.011 35 S CB -0.482 62.786 63.200 0.113 0.000 0.852 35 S HN 0.740 nan 8.310 nan 0.000 0.457 36 A N 1.410 124.337 122.820 0.178 0.000 1.902 36 A HA 0.027 4.345 4.320 -0.003 0.000 0.217 36 A C 2.124 179.832 177.584 0.208 0.000 1.181 36 A CA 1.095 53.224 52.037 0.154 0.000 0.623 36 A CB -0.713 18.356 19.000 0.116 0.000 0.818 36 A HN 0.445 nan 8.150 nan 0.000 0.443 37 L N -1.609 119.789 121.223 0.291 0.000 2.083 37 L HA -0.194 4.145 4.340 -0.003 0.000 0.209 37 L C 2.587 179.745 176.870 0.479 0.000 1.083 37 L CA 1.287 56.399 54.840 0.453 0.000 0.752 37 L CB -0.441 41.938 42.059 0.533 0.000 0.899 37 L HN 0.800 nan 8.230 nan 0.000 0.433 38 W N 1.694 123.050 121.300 0.093 0.000 2.355 38 W HA -0.238 4.420 4.660 -0.003 0.000 0.309 38 W C 2.273 178.713 176.519 -0.132 0.000 1.206 38 W CA 1.450 58.580 57.345 -0.358 0.000 1.284 38 W CB -0.034 29.207 29.460 -0.365 0.000 1.145 38 W HN 0.070 nan 8.180 nan 0.000 0.502 39 K N 0.189 120.529 120.400 -0.099 0.000 2.044 39 K HA -0.229 4.089 4.320 -0.003 0.000 0.210 39 K C 1.588 178.093 176.600 -0.157 0.000 1.049 39 K CA 2.146 58.335 56.287 -0.162 0.000 0.927 39 K CB -0.505 31.999 32.500 0.007 0.000 0.713 39 K HN 0.031 nan 8.250 nan 0.000 0.443 40 D N 0.016 120.423 120.400 0.011 0.000 2.144 40 D HA -0.162 4.476 4.640 -0.003 0.000 0.199 40 D C 1.705 178.033 176.300 0.047 0.000 0.984 40 D CA 0.966 55.020 54.000 0.091 0.000 0.834 40 D CB -0.105 40.852 40.800 0.262 0.000 0.955 40 D HN 0.108 nan 8.370 nan 0.000 0.465 41 F N 0.362 120.173 119.950 -0.232 0.000 2.163 41 F HA -0.108 4.417 4.527 -0.003 0.000 0.297 41 F C 1.992 177.477 175.800 -0.525 0.000 1.094 41 F CA 0.704 58.386 58.000 -0.531 0.000 1.290 41 F CB -0.303 38.100 39.000 -0.995 0.000 1.017 41 F HN -0.197 nan 8.300 nan 0.000 0.483 42 F N 2.408 121.646 119.950 -1.186 0.000 2.084 42 F HA -0.104 4.421 4.527 -0.003 0.000 0.296 42 F C 2.606 177.698 175.800 -1.180 0.000 1.111 42 F CA 2.147 59.238 58.000 -1.515 0.000 1.224 42 F CB -0.866 37.237 39.000 -1.494 0.000 0.991 42 F HN 0.060 nan 8.300 nan 0.000 0.471 43 K N 0.470 120.479 120.400 -0.651 0.000 2.160 43 K HA -0.166 4.152 4.320 -0.003 0.000 0.206 43 K C 2.057 178.307 176.600 -0.583 0.000 1.047 43 K CA 1.478 57.448 56.287 -0.528 0.000 0.930 43 K CB -0.945 31.398 32.500 -0.262 0.000 0.720 43 K HN 0.225 nan 8.250 nan 0.000 0.450 44 A N 1.377 123.833 122.820 -0.605 0.000 1.948 44 A HA -0.128 4.190 4.320 -0.003 0.000 0.220 44 A C 1.790 179.028 177.584 -0.576 0.000 1.177 44 A CA 1.651 53.319 52.037 -0.615 0.000 0.636 44 A CB -0.636 17.832 19.000 -0.887 0.000 0.815 44 A HN 0.715 nan 8.150 nan 0.000 0.449 45 F N -1.545 118.013 119.950 -0.653 0.000 2.817 45 F HA 0.336 4.861 4.527 -0.003 0.000 0.333 45 F C 0.680 176.192 175.800 -0.479 0.000 1.085 45 F CA -0.218 57.507 58.000 -0.457 0.000 1.170 45 F CB -0.544 38.297 39.000 -0.265 0.000 1.066 45 F HN 0.056 nan 8.300 nan 0.000 0.564 46 S N 0.472 115.298 115.700 -1.456 0.000 2.564 46 S HA 0.298 4.767 4.470 -0.003 0.000 0.278 46 S C 0.126 174.329 174.600 -0.661 0.000 1.333 46 S CA -0.114 57.251 58.200 -1.392 0.000 1.048 46 S CB 0.002 61.768 63.200 -2.390 0.000 0.900 46 S HN 0.377 nan 8.310 nan 0.000 0.505 47 F N -1.194 118.576 119.950 -0.300 0.000 2.973 47 F HA -0.201 4.324 4.527 -0.003 0.000 0.299 47 F C 0.585 176.312 175.800 -0.121 0.000 0.737 47 F CA 1.225 59.131 58.000 -0.156 0.000 1.151 47 F CB -2.198 36.709 39.000 -0.155 0.000 1.440 47 F HN 0.640 nan 8.300 nan 0.000 0.367 48 K N -0.201 120.179 120.400 -0.033 0.000 2.280 48 K HA 0.465 4.783 4.320 -0.003 0.000 0.234 48 K C 0.306 176.908 176.600 0.004 0.000 1.028 48 K CA -1.216 55.061 56.287 -0.016 0.000 0.882 48 K CB 0.855 33.322 32.500 -0.055 0.000 1.194 48 K HN -0.153 nan 8.250 nan 0.000 0.458 49 N N 2.213 120.918 118.700 0.009 0.000 2.525 49 N HA 0.072 4.811 4.740 -0.003 0.000 0.271 49 N C -1.700 173.823 175.510 0.020 0.000 1.194 49 N CA -1.494 51.566 53.050 0.016 0.000 0.964 49 N CB 0.698 39.192 38.487 0.011 0.000 1.126 49 N HN 0.361 nan 8.380 nan 0.000 0.452 50 P HA -0.145 nan 4.420 nan 0.000 0.218 50 P C 0.492 177.795 177.300 0.005 0.000 1.152 50 P CA 1.450 64.564 63.100 0.022 0.000 0.857 50 P CB 0.175 31.883 31.700 0.013 0.000 0.787 51 c N -0.297 118.302 118.600 -0.001 0.000 2.625 51 c HA 0.200 4.768 4.570 -0.003 0.000 0.285 51 c C 1.171 175.258 174.090 -0.005 0.000 1.279 51 c CA -0.402 55.922 56.329 -0.009 0.000 1.698 51 c CB -1.936 40.566 42.510 -0.013 0.000 1.821 51 c HN 0.233 nan 8.230 nan 0.000 0.600 52 D N 1.929 122.328 120.400 -0.000 0.000 2.943 52 D HA 0.382 5.020 4.640 -0.003 0.000 0.249 52 D C -0.309 175.984 176.300 -0.012 0.000 1.231 52 D CA 0.521 54.517 54.000 -0.007 0.000 0.979 52 D CB -0.177 40.616 40.800 -0.011 0.000 1.053 52 D HN 0.433 nan 8.370 nan 0.000 0.504 53 L N 0.686 121.909 121.223 0.001 0.000 2.479 53 L HA 0.512 4.850 4.340 -0.003 0.000 0.255 53 L C -0.468 176.416 176.870 0.024 0.000 1.026 53 L CA -1.005 53.839 54.840 0.007 0.000 0.842 53 L CB 2.449 44.538 42.059 0.050 0.000 1.444 53 L HN -0.013 nan 8.230 nan 0.000 0.409 54 D N 0.134 120.553 120.400 0.033 0.000 2.626 54 D HA 0.196 4.834 4.640 -0.003 0.000 0.278 54 D C 0.451 176.791 176.300 0.067 0.000 1.211 54 D CA -0.646 53.378 54.000 0.040 0.000 0.903 54 D CB 1.477 42.288 40.800 0.017 0.000 1.408 54 D HN 0.221 nan 8.370 nan 0.000 0.454 55 L N 0.385 121.639 121.223 0.051 0.000 2.270 55 L HA -0.094 4.244 4.340 -0.003 0.000 0.217 55 L C 2.236 179.146 176.870 0.066 0.000 1.107 55 L CA 2.394 57.258 54.840 0.041 0.000 0.772 55 L CB -1.586 40.483 42.059 0.017 0.000 0.902 55 L HN 0.804 nan 8.230 nan 0.000 0.439 56 G N -2.174 106.659 108.800 0.055 0.000 2.683 56 G HA2 -0.076 3.882 3.960 -0.003 0.000 0.213 56 G HA3 -0.076 3.882 3.960 -0.003 0.000 0.213 56 G C 1.657 176.594 174.900 0.063 0.000 1.142 56 G CA 0.547 45.680 45.100 0.056 0.000 0.793 56 G HN 0.365 nan 8.290 nan 0.000 0.534 57 S N 0.313 116.029 115.700 0.027 0.000 2.372 57 S HA -0.186 4.283 4.470 -0.003 0.000 0.227 57 S C 1.493 176.009 174.600 -0.140 0.000 1.044 57 S CA 1.273 59.403 58.200 -0.116 0.000 1.050 57 S CB -0.386 62.669 63.200 -0.242 0.000 0.901 57 S HN 0.548 nan 8.310 nan 0.000 0.447 58 Y N 1.105 121.537 120.300 0.221 0.000 2.571 58 Y HA 0.321 4.870 4.550 -0.003 0.000 0.275 58 Y C 1.670 177.806 175.900 0.393 0.000 1.179 58 Y CA -0.509 57.793 58.100 0.337 0.000 1.242 58 Y CB -0.120 38.667 38.460 0.545 0.000 1.126 58 Y HN 0.122 nan 8.280 nan 0.000 0.524 59 K N 0.723 121.330 120.400 0.346 0.000 2.032 59 K HA -0.219 4.099 4.320 -0.003 0.000 0.209 59 K C 1.149 177.886 176.600 0.228 0.000 1.048 59 K CA 2.266 58.711 56.287 0.262 0.000 0.927 59 K CB 0.003 32.580 32.500 0.128 0.000 0.712 59 K HN 0.217 nan 8.250 nan 0.000 0.441 60 D N 0.050 120.555 120.400 0.175 0.000 2.097 60 D HA -0.178 4.460 4.640 -0.003 0.000 0.195 60 D C 1.679 178.078 176.300 0.165 0.000 0.989 60 D CA 0.999 55.079 54.000 0.134 0.000 0.827 60 D CB -0.374 40.482 40.800 0.093 0.000 0.966 60 D HN 0.219 nan 8.370 nan 0.000 0.456 61 F N 0.987 120.984 119.950 0.078 0.000 2.046 61 F HA -0.239 4.286 4.527 -0.003 0.000 0.297 61 F C 2.060 177.817 175.800 -0.072 0.000 1.123 61 F CA 1.360 59.370 58.000 0.016 0.000 1.199 61 F CB -0.689 38.345 39.000 0.057 0.000 0.972 61 F HN -0.159 nan 8.300 nan 0.000 0.474 62 F N 0.598 120.539 119.950 -0.016 0.000 2.269 62 F HA -0.163 4.362 4.527 -0.003 0.000 0.301 62 F C 2.517 178.225 175.800 -0.153 0.000 1.082 62 F CA 1.731 59.614 58.000 -0.196 0.000 1.360 62 F CB -1.408 37.561 39.000 -0.052 0.000 1.041 62 F HN -0.038 nan 8.300 nan 0.000 0.512 63 T N -1.342 113.255 114.554 0.072 0.000 2.737 63 T HA -0.144 4.205 4.350 -0.003 0.000 0.265 63 T C 2.237 176.924 174.700 -0.021 0.000 1.038 63 T CA 1.702 63.826 62.100 0.040 0.000 1.144 63 T CB -0.363 68.534 68.868 0.049 0.000 0.866 63 T HN 0.165 nan 8.240 nan 0.000 0.434 64 S N 1.248 116.906 115.700 -0.070 0.000 2.406 64 S HA 0.109 4.577 4.470 -0.003 0.000 0.228 64 S C 2.240 176.750 174.600 -0.151 0.000 1.020 64 S CA 0.778 58.931 58.200 -0.080 0.000 0.965 64 S CB -0.206 62.967 63.200 -0.046 0.000 0.798 64 S HN 0.553 nan 8.310 nan 0.000 0.488 65 A N 0.286 122.912 122.820 -0.322 0.000 2.275 65 A HA 0.267 4.585 4.320 -0.003 0.000 0.212 65 A C 0.921 178.404 177.584 -0.167 0.000 1.201 65 A CA -0.053 51.770 52.037 -0.358 0.000 0.843 65 A CB -0.040 18.474 19.000 -0.811 0.000 0.873 65 A HN 0.316 nan 8.150 nan 0.000 0.492 66 Q N 1.256 121.017 119.800 -0.065 0.000 2.297 66 Q HA 0.339 4.677 4.340 -0.003 0.000 0.267 66 Q C -0.497 175.520 176.000 0.028 0.000 1.006 66 Q CA 0.697 56.518 55.803 0.030 0.000 0.896 66 Q CB 0.285 29.071 28.738 0.079 0.000 1.186 66 Q HN 0.599 nan 8.270 nan 0.000 0.392 67 Q N 2.248 122.077 119.800 0.050 0.000 2.266 67 Q HA 0.359 4.697 4.340 -0.003 0.000 0.261 67 Q C -0.815 175.219 176.000 0.056 0.000 0.985 67 Q CA -0.754 55.078 55.803 0.049 0.000 0.873 67 Q CB 1.689 30.459 28.738 0.054 0.000 1.306 67 Q HN 0.554 nan 8.270 nan 0.000 0.447 68 Q N 1.261 121.087 119.800 0.042 0.000 2.332 68 Q HA 0.223 4.561 4.340 -0.003 0.000 0.263 68 Q C -0.836 175.178 176.000 0.023 0.000 0.979 68 Q CA -0.268 55.551 55.803 0.028 0.000 0.885 68 Q CB 0.537 29.287 28.738 0.020 0.000 1.218 68 Q HN 0.204 nan 8.270 nan 0.000 0.405 69 L N 4.151 125.375 121.223 0.000 0.000 2.343 69 L HA 0.427 4.765 4.340 -0.003 0.000 0.275 69 L C -2.058 174.800 176.870 -0.021 0.000 1.056 69 L CA -2.608 52.225 54.840 -0.012 0.000 0.804 69 L CB 0.177 42.196 42.059 -0.067 0.000 1.203 69 L HN 0.533 nan 8.230 nan 0.000 0.440 70 P HA 0.045 nan 4.420 nan 0.000 0.271 70 P C -0.309 176.976 177.300 -0.025 0.000 1.233 70 P CA -0.496 62.596 63.100 -0.014 0.000 0.764 70 P CB 0.548 32.245 31.700 -0.006 0.000 0.825 71 K N 4.570 124.956 120.400 -0.024 0.000 2.543 71 K HA -0.167 4.151 4.320 -0.003 0.000 0.279 71 K C 0.848 177.437 176.600 -0.018 0.000 1.001 71 K CA 0.575 56.847 56.287 -0.024 0.000 1.088 71 K CB -0.306 32.183 32.500 -0.017 0.000 0.863 71 K HN 0.429 nan 8.250 nan 0.000 0.488 72 N N 2.156 120.848 118.700 -0.013 0.000 2.857 72 N HA -0.212 4.527 4.740 -0.003 0.000 0.242 72 N C -0.227 175.319 175.510 0.059 0.000 0.983 72 N CA 1.434 54.493 53.050 0.016 0.000 0.934 72 N CB -0.578 37.916 38.487 0.013 0.000 1.115 72 N HN 0.664 nan 8.380 nan 0.000 0.593 73 K N 0.773 121.192 120.400 0.031 0.000 2.367 73 K HA 0.218 4.537 4.320 -0.003 0.000 0.194 73 K C 0.449 177.114 176.600 0.109 0.000 1.027 73 K CA 0.099 56.433 56.287 0.079 0.000 1.075 73 K CB 0.794 33.295 32.500 0.003 0.000 0.845 73 K HN 0.035 nan 8.250 nan 0.000 0.529 74 V N 2.847 122.744 119.914 -0.029 0.000 2.572 74 V HA 0.138 4.256 4.120 -0.003 0.000 0.291 74 V C 0.229 176.173 176.094 -0.249 0.000 1.039 74 V CA 0.054 62.235 62.300 -0.199 0.000 1.055 74 V CB 0.858 32.405 31.823 -0.460 0.000 0.969 74 V HN 0.198 nan 8.190 nan 0.000 0.482 75 M N 5.688 125.138 119.600 -0.250 0.000 2.464 75 M HA 0.654 5.132 4.480 -0.003 0.000 0.308 75 M C -1.994 174.189 176.300 -0.195 0.000 1.127 75 M CA -0.347 54.815 55.300 -0.230 0.000 0.913 75 M CB 1.895 34.388 32.600 -0.177 0.000 1.689 75 M HN 0.469 nan 8.290 nan 0.000 0.445 76 F N 3.586 123.686 119.950 0.251 0.000 2.538 76 F HA 0.801 5.326 4.527 -0.004 0.000 0.325 76 F C -0.676 175.354 175.800 0.384 0.000 1.066 76 F CA -0.333 57.837 58.000 0.284 0.000 0.946 76 F CB 1.555 40.682 39.000 0.212 0.000 1.199 76 F HN 0.622 nan 8.300 nan 0.000 0.473 77 W N -0.529 121.042 121.300 0.451 0.000 3.075 77 W HA 0.774 5.432 4.660 -0.003 0.000 0.334 77 W C -1.933 174.769 176.519 0.304 0.000 1.243 77 W CA -1.306 56.192 57.345 0.256 0.000 1.170 77 W CB 1.395 30.894 29.460 0.065 0.000 1.452 77 W HN 0.358 nan 8.180 nan 0.000 0.572 78 S N 0.297 116.225 115.700 0.380 0.000 2.677 78 S HA 0.499 4.967 4.470 -0.003 0.000 0.283 78 S C 0.390 175.174 174.600 0.306 0.000 1.159 78 S CA 0.062 58.421 58.200 0.265 0.000 1.001 78 S CB 1.217 64.532 63.200 0.191 0.000 1.032 78 S HN 1.451 nan 8.310 nan 0.000 0.487 79 G N 1.601 110.626 108.800 0.374 0.000 2.321 79 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.287 79 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.287 79 G C 0.349 175.383 174.900 0.223 0.000 1.018 79 G CA 0.758 46.018 45.100 0.266 0.000 0.855 79 G HN 1.654 nan 8.290 nan 0.000 0.507 80 V N -4.649 115.445 119.914 0.300 0.000 3.028 80 V HA 0.444 4.562 4.120 -0.003 0.000 0.418 80 V C 1.233 177.301 176.094 -0.043 0.000 1.433 80 V CA 0.024 62.388 62.300 0.106 0.000 1.543 80 V CB -0.899 30.954 31.823 0.051 0.000 1.329 80 V HN 0.371 nan 8.190 nan 0.000 0.646 81 Y N 2.140 122.264 120.300 -0.293 0.000 2.002 81 Y HA -0.284 4.264 4.550 -0.003 0.000 0.268 81 Y C 2.133 177.825 175.900 -0.348 0.000 1.177 81 Y CA 2.801 60.457 58.100 -0.740 0.000 1.111 81 Y CB -0.050 38.044 38.460 -0.609 0.000 0.952 81 Y HN 0.457 nan 8.280 nan 0.000 0.491 82 D N -0.259 120.204 120.400 0.105 0.000 2.104 82 D HA -0.181 4.457 4.640 -0.003 0.000 0.194 82 D C 1.922 178.216 176.300 -0.009 0.000 0.994 82 D CA 1.968 56.012 54.000 0.073 0.000 0.830 82 D CB -0.289 40.546 40.800 0.058 0.000 0.959 82 D HN 0.498 nan 8.370 nan 0.000 0.452 83 E N 1.165 121.346 120.200 -0.031 0.000 2.077 83 E HA -0.089 4.259 4.350 -0.003 0.000 0.193 83 E C 2.070 178.639 176.600 -0.051 0.000 0.989 83 E CA 1.108 57.488 56.400 -0.032 0.000 0.800 83 E CB -0.375 29.297 29.700 -0.046 0.000 0.746 83 E HN 0.250 nan 8.360 nan 0.000 0.452 84 A N 0.638 123.367 122.820 -0.152 0.000 1.877 84 A HA -0.231 4.087 4.320 -0.003 0.000 0.216 84 A C 1.793 179.203 177.584 -0.290 0.000 1.186 84 A CA 1.943 53.845 52.037 -0.224 0.000 0.620 84 A CB -0.876 17.871 19.000 -0.422 0.000 0.822 84 A HN 0.303 nan 8.150 nan 0.000 0.443 85 H N 0.022 118.860 119.070 -0.386 0.000 2.389 85 H HA -0.067 4.487 4.556 -0.003 0.000 0.299 85 H C 1.677 176.959 175.328 -0.078 0.000 1.081 85 H CA 1.509 57.391 56.048 -0.277 0.000 1.345 85 H CB -0.053 29.446 29.762 -0.437 0.000 1.393 85 H HN 0.450 nan 8.280 nan 0.000 0.520 86 D N -0.305 120.132 120.400 0.063 0.000 2.097 86 D HA -0.189 4.450 4.640 -0.003 0.000 0.195 86 D C 1.895 178.277 176.300 0.137 0.000 0.989 86 D CA 1.052 55.105 54.000 0.090 0.000 0.827 86 D CB -0.431 40.419 40.800 0.083 0.000 0.966 86 D HN 0.350 nan 8.370 nan 0.000 0.456 87 Y N 1.744 122.045 120.300 0.003 0.000 2.181 87 Y HA -0.132 4.416 4.550 -0.003 0.000 0.288 87 Y C 2.281 178.242 175.900 0.102 0.000 1.146 87 Y CA 1.276 59.405 58.100 0.049 0.000 1.164 87 Y CB -0.598 37.886 38.460 0.040 0.000 0.982 87 Y HN -0.065 nan 8.280 nan 0.000 0.515 88 A N 0.153 123.016 122.820 0.073 0.000 1.978 88 A HA -0.244 4.074 4.320 -0.003 0.000 0.220 88 A C 1.371 178.950 177.584 -0.008 0.000 1.170 88 A CA 1.320 53.389 52.037 0.053 0.000 0.636 88 A CB -0.925 18.075 19.000 0.000 0.000 0.810 88 A HN 0.724 nan 8.150 nan 0.000 0.448 89 N N -1.200 117.509 118.700 0.015 0.000 2.738 89 N HA -0.179 4.559 4.740 -0.003 0.000 0.249 89 N C -0.581 174.959 175.510 0.050 0.000 1.047 89 N CA 0.509 53.571 53.050 0.019 0.000 0.707 89 N CB -1.430 37.038 38.487 -0.032 0.000 0.937 89 N HN 0.471 nan 8.380 nan 0.000 0.545 90 T N -0.890 113.731 114.554 0.112 0.000 3.704 90 T HA -0.129 4.219 4.350 -0.003 0.000 0.388 90 T C 1.244 176.093 174.700 0.248 0.000 0.763 90 T CA 1.671 63.893 62.100 0.204 0.000 2.005 90 T CB -1.886 67.053 68.868 0.119 0.000 1.752 90 T HN 1.229 nan 8.240 nan 0.000 0.747 91 G N 0.450 109.372 108.800 0.204 0.000 2.220 91 G HA2 -0.417 3.541 3.960 -0.003 0.000 0.269 91 G HA3 -0.417 3.541 3.960 -0.003 0.000 0.269 91 G C 0.992 175.928 174.900 0.059 0.000 0.977 91 G CA 1.096 46.294 45.100 0.163 0.000 0.634 91 G HN 0.682 nan 8.290 nan 0.000 0.539 92 R N 0.000 120.510 120.500 0.016 0.000 2.075 92 R HA 0.085 4.423 4.340 -0.003 0.000 0.232 92 R C 2.547 178.760 176.300 -0.145 0.000 1.126 92 R CA 1.724 57.792 56.100 -0.053 0.000 0.963 92 R CB -0.153 30.114 30.300 -0.055 0.000 0.858 92 R HN 0.471 nan 8.270 nan 0.000 0.435 93 K N -1.660 118.610 120.400 -0.217 0.000 2.190 93 K HA 0.080 4.398 4.320 -0.003 0.000 0.202 93 K C -0.430 175.775 176.600 -0.658 0.000 1.045 93 K CA 0.620 56.618 56.287 -0.481 0.000 0.976 93 K CB 0.534 32.674 32.500 -0.600 0.000 0.849 93 K HN -0.078 nan 8.250 nan 0.000 0.468 94 Y N -0.048 120.173 120.300 -0.132 0.000 2.588 94 Y HA 0.330 4.878 4.550 -0.004 0.000 0.343 94 Y C -0.338 175.531 175.900 -0.051 0.000 1.065 94 Y CA -1.571 56.474 58.100 -0.091 0.000 1.038 94 Y CB 1.274 39.677 38.460 -0.096 0.000 1.297 94 Y HN -0.042 nan 8.280 nan 0.000 0.467 95 I N -0.327 120.330 120.570 0.145 0.000 2.707 95 I HA 0.940 5.108 4.170 -0.003 0.000 0.309 95 I C -0.245 175.951 176.117 0.131 0.000 1.001 95 I CA -0.490 60.873 61.300 0.104 0.000 1.129 95 I CB 2.159 40.206 38.000 0.078 0.000 1.308 95 I HN 0.677 nan 8.210 nan 0.000 0.466 96 T N 1.566 116.178 114.554 0.096 0.000 2.888 96 T HA 0.353 4.701 4.350 -0.003 0.000 0.288 96 T C 0.621 175.281 174.700 -0.067 0.000 1.063 96 T CA -0.758 61.392 62.100 0.082 0.000 1.010 96 T CB 1.547 70.378 68.868 -0.062 0.000 1.214 96 T HN 0.732 nan 8.240 nan 0.000 0.533 97 L N 0.905 121.883 121.223 -0.409 0.000 2.043 97 L HA -0.035 4.304 4.340 -0.003 0.000 0.212 97 L C 2.248 179.120 176.870 0.003 0.000 1.075 97 L CA 2.059 56.524 54.840 -0.624 0.000 0.752 97 L CB -1.220 40.621 42.059 -0.363 0.000 0.891 97 L HN 0.804 nan 8.230 nan 0.000 0.432 98 E N -0.190 120.148 120.200 0.229 0.000 2.331 98 E HA -0.174 4.174 4.350 -0.003 0.000 0.199 98 E C 1.766 178.553 176.600 0.312 0.000 1.008 98 E CA 1.170 57.767 56.400 0.328 0.000 0.843 98 E CB -0.330 29.584 29.700 0.356 0.000 0.761 98 E HN 0.600 nan 8.360 nan 0.000 0.507 99 D N -0.136 120.366 120.400 0.170 0.000 2.271 99 D HA -0.038 4.601 4.640 -0.003 0.000 0.206 99 D C 0.776 176.993 176.300 -0.139 0.000 0.967 99 D CA 0.781 54.757 54.000 -0.040 0.000 0.867 99 D CB -0.145 40.506 40.800 -0.248 0.000 0.960 99 D HN 0.264 nan 8.370 nan 0.000 0.509 100 T N -0.605 113.954 114.554 0.008 0.000 2.860 100 T HA 0.055 4.403 4.350 -0.003 0.000 0.299 100 T C 1.491 176.139 174.700 -0.086 0.000 1.045 100 T CA -0.707 61.399 62.100 0.010 0.000 1.071 100 T CB 1.458 70.367 68.868 0.068 0.000 0.985 100 T HN -0.176 nan 8.240 nan 0.000 0.537 101 L N 2.525 123.504 121.223 -0.406 0.000 1.978 101 L HA 0.045 4.384 4.340 -0.003 0.000 0.218 101 L C -0.838 175.872 176.870 -0.267 0.000 1.075 101 L CA 2.216 56.588 54.840 -0.780 0.000 0.767 101 L CB -1.782 39.905 42.059 -0.620 0.000 0.890 101 L HN 0.592 nan 8.230 nan 0.000 0.434 102 P HA -0.096 nan 4.420 nan 0.000 0.215 102 P C 1.615 179.073 177.300 0.264 0.000 1.153 102 P CA 1.878 65.048 63.100 0.117 0.000 0.853 102 P CB -0.421 31.383 31.700 0.173 0.000 0.788 103 G N -1.531 107.454 108.800 0.309 0.000 2.402 103 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.216 103 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.216 103 G C 1.598 176.777 174.900 0.465 0.000 1.162 103 G CA 0.493 45.907 45.100 0.524 0.000 0.777 103 G HN 0.232 nan 8.290 nan 0.000 0.539 104 Y N 0.858 121.285 120.300 0.210 0.000 2.181 104 Y HA -0.061 4.487 4.550 -0.003 0.000 0.288 104 Y C 2.906 178.880 175.900 0.124 0.000 1.146 104 Y CA 1.797 60.030 58.100 0.221 0.000 1.164 104 Y CB -0.075 38.580 38.460 0.324 0.000 0.982 104 Y HN 0.125 nan 8.280 nan 0.000 0.515 105 M N -0.848 118.863 119.600 0.185 0.000 2.067 105 M HA -0.206 4.272 4.480 -0.003 0.000 0.260 105 M C 1.331 177.568 176.300 -0.105 0.000 1.069 105 M CA 1.328 56.580 55.300 -0.081 0.000 1.117 105 M CB -0.263 32.096 32.600 -0.400 0.000 1.334 105 M HN 0.212 nan 8.290 nan 0.000 0.407 106 L N -0.210 121.026 121.223 0.022 0.000 2.592 106 L HA 0.115 4.453 4.340 -0.003 0.000 0.227 106 L C 0.413 177.572 176.870 0.482 0.000 1.127 106 L CA 0.191 55.085 54.840 0.090 0.000 0.884 106 L CB -2.032 39.912 42.059 -0.191 0.000 1.065 106 L HN 0.245 nan 8.230 nan 0.000 0.457 107 N N 0.702 119.670 118.700 0.447 0.000 2.359 107 N HA -0.105 4.634 4.740 -0.003 0.000 0.261 107 N C 0.994 176.633 175.510 0.216 0.000 1.267 107 N CA 0.960 54.239 53.050 0.381 0.000 0.864 107 N CB 0.424 39.029 38.487 0.197 0.000 1.063 107 N HN 0.156 nan 8.380 nan 0.000 0.474 108 S N -0.124 115.686 115.700 0.184 0.000 2.929 108 S HA -0.224 4.244 4.470 -0.003 0.000 0.271 108 S C 0.261 174.964 174.600 0.172 0.000 1.295 108 S CA 0.676 58.932 58.200 0.093 0.000 1.277 108 S CB -1.744 61.460 63.200 0.007 0.000 1.557 108 S HN 0.549 nan 8.310 nan 0.000 0.666 109 L N 1.505 122.915 121.223 0.313 0.000 2.436 109 L HA 0.526 4.864 4.340 -0.003 0.000 0.265 109 L C 0.339 177.464 176.870 0.425 0.000 1.168 109 L CA -0.459 54.599 54.840 0.363 0.000 0.815 109 L CB 0.631 42.912 42.059 0.369 0.000 1.109 109 L HN 0.034 nan 8.230 nan 0.000 0.462 110 V N 1.232 121.357 119.914 0.351 0.000 2.487 110 V HA 0.518 4.636 4.120 -0.003 0.000 0.298 110 V C -0.880 175.399 176.094 0.309 0.000 1.028 110 V CA -0.429 61.970 62.300 0.166 0.000 0.860 110 V CB 1.335 33.210 31.823 0.087 0.000 0.991 110 V HN 0.884 nan 8.190 nan 0.000 0.427 111 W N 4.401 125.695 121.300 -0.011 0.000 3.066 111 W HA 0.795 5.453 4.660 -0.003 0.000 0.330 111 W C -1.196 175.232 176.519 -0.152 0.000 1.253 111 W CA -1.093 56.221 57.345 -0.051 0.000 1.187 111 W CB 0.948 30.323 29.460 -0.143 0.000 1.434 111 W HN 0.864 nan 8.180 nan 0.000 0.572 112 c N 0.672 119.307 118.600 0.058 0.000 3.303 112 c HA 0.926 5.494 4.570 -0.003 0.000 0.340 112 c C 0.405 174.670 174.090 0.291 0.000 1.274 112 c CA -0.181 56.150 56.329 0.003 0.000 1.234 112 c CB 1.211 43.703 42.510 -0.030 0.000 1.532 112 c HN 1.505 nan 8.230 nan 0.000 0.483 113 G N 0.602 109.591 108.800 0.316 0.000 2.547 113 G HA2 0.688 4.646 3.960 -0.003 0.000 0.291 113 G HA3 0.688 4.646 3.960 -0.003 0.000 0.291 113 G C -0.954 174.016 174.900 0.117 0.000 1.211 113 G CA -0.121 45.147 45.100 0.279 0.000 0.950 113 G HN 1.346 nan 8.290 nan 0.000 0.504 114 Q N -1.757 118.070 119.800 0.044 0.000 2.482 114 Q HA 0.432 4.771 4.340 -0.003 0.000 0.286 114 Q C 0.115 176.130 176.000 0.024 0.000 1.007 114 Q CA -1.008 54.812 55.803 0.028 0.000 0.801 114 Q CB 1.811 30.559 28.738 0.016 0.000 1.455 114 Q HN 0.433 nan 8.270 nan 0.000 0.398 115 R N 0.328 120.867 120.500 0.064 0.000 2.127 115 R HA 0.219 4.557 4.340 -0.003 0.000 0.217 115 R C 0.545 176.973 176.300 0.213 0.000 1.074 115 R CA 0.899 57.078 56.100 0.132 0.000 0.991 115 R CB 0.082 30.433 30.300 0.084 0.000 0.895 115 R HN 0.644 nan 8.270 nan 0.000 0.450 116 A N 2.135 125.034 122.820 0.133 0.000 2.407 116 A HA 0.119 4.438 4.320 -0.003 0.000 0.248 116 A C -0.098 177.607 177.584 0.202 0.000 1.082 116 A CA -0.510 51.610 52.037 0.139 0.000 0.785 116 A CB 0.182 19.223 19.000 0.069 0.000 1.020 116 A HN 0.240 nan 8.150 nan 0.000 0.489 117 N N 2.369 121.222 118.700 0.254 0.000 2.345 117 N HA 0.029 4.767 4.740 -0.003 0.000 0.243 117 N C -1.553 174.033 175.510 0.127 0.000 1.246 117 N CA -0.314 52.929 53.050 0.321 0.000 0.863 117 N CB 0.545 39.177 38.487 0.243 0.000 1.096 117 N HN 0.505 nan 8.380 nan 0.000 0.446 118 P HA 0.029 nan 4.420 nan 0.000 0.242 118 P C 0.618 177.978 177.300 0.099 0.000 1.197 118 P CA 0.756 63.984 63.100 0.214 0.000 0.765 118 P CB 0.412 32.218 31.700 0.177 0.000 0.936 119 G N -0.393 108.290 108.800 -0.195 0.000 2.211 119 G HA2 -0.150 3.809 3.960 -0.003 0.000 0.201 119 G HA3 -0.150 3.809 3.960 -0.003 0.000 0.201 119 G C -0.175 174.592 174.900 -0.221 0.000 0.997 119 G CA -0.080 44.476 45.100 -0.907 0.000 0.652 119 G HN 0.455 nan 8.290 nan 0.000 0.500 120 F N -0.528 119.347 119.950 -0.124 0.000 2.631 120 F HA 0.774 5.299 4.527 -0.003 0.000 0.308 120 F C -0.958 174.912 175.800 0.115 0.000 1.097 120 F CA -2.707 55.344 58.000 0.087 0.000 0.952 120 F CB 0.680 39.893 39.000 0.356 0.000 1.307 120 F HN -0.056 nan 8.300 nan 0.000 0.450 121 N N 1.440 120.205 118.700 0.108 0.000 2.472 121 N HA 0.202 4.941 4.740 -0.003 0.000 0.277 121 N C -0.201 175.317 175.510 0.014 0.000 1.081 121 N CA 0.084 53.126 53.050 -0.013 0.000 0.973 121 N CB 1.273 39.788 38.487 0.047 0.000 1.105 121 N HN 0.923 nan 8.380 nan 0.000 0.470 122 E N 1.795 121.944 120.200 -0.084 0.000 2.562 122 E HA 0.109 4.457 4.350 -0.003 0.000 0.214 122 E C 0.550 177.165 176.600 0.024 0.000 0.979 122 E CA 0.038 56.438 56.400 0.000 0.000 1.002 122 E CB 0.873 30.529 29.700 -0.073 0.000 1.048 122 E HN 0.513 nan 8.360 nan 0.000 0.488 123 K N 0.168 120.574 120.400 0.009 0.000 2.240 123 K HA 0.180 4.498 4.320 -0.003 0.000 0.202 123 K C 0.369 176.986 176.600 0.029 0.000 1.053 123 K CA 0.402 56.699 56.287 0.016 0.000 0.973 123 K CB 1.297 33.798 32.500 0.003 0.000 0.924 123 K HN -0.099 nan 8.250 nan 0.000 0.477 124 V N -0.013 119.919 119.914 0.031 0.000 3.178 124 V HA 0.357 4.475 4.120 -0.003 0.000 0.302 124 V C -1.889 174.227 176.094 0.036 0.000 1.262 124 V CA -0.833 61.487 62.300 0.033 0.000 1.030 124 V CB 2.035 33.872 31.823 0.023 0.000 1.074 124 V HN 0.203 nan 8.190 nan 0.000 0.438 125 c N 5.341 123.959 118.600 0.030 0.000 2.634 125 c HA 0.703 5.271 4.570 -0.003 0.000 0.313 125 c C -2.476 171.621 174.090 0.013 0.000 1.198 125 c CA -0.943 55.396 56.329 0.017 0.000 1.605 125 c CB 2.104 44.612 42.510 -0.002 0.000 2.196 125 c HN 0.862 nan 8.230 nan 0.000 0.486 126 P HA 0.095 nan 4.420 nan 0.000 0.270 126 P C -0.972 176.344 177.300 0.028 0.000 1.223 126 P CA 0.319 63.427 63.100 0.013 0.000 0.785 126 P CB 0.595 32.297 31.700 0.003 0.000 0.923 127 D N 0.237 120.664 120.400 0.045 0.000 2.341 127 D HA 0.028 4.666 4.640 -0.003 0.000 0.245 127 D C 1.178 177.554 176.300 0.127 0.000 1.106 127 D CA -0.410 53.642 54.000 0.087 0.000 0.905 127 D CB 0.210 41.058 40.800 0.081 0.000 1.202 127 D HN 0.221 nan 8.370 nan 0.000 0.426 128 F N 3.010 122.963 119.950 0.005 0.000 2.067 128 F HA -0.361 4.164 4.527 -0.003 0.000 0.295 128 F C 1.936 177.756 175.800 0.034 0.000 1.142 128 F CA 2.157 60.172 58.000 0.024 0.000 1.230 128 F CB -0.327 38.690 39.000 0.030 0.000 0.941 128 F HN 0.442 nan 8.300 nan 0.000 0.518 129 K N -0.202 120.359 120.400 0.268 0.000 2.293 129 K HA -0.170 4.148 4.320 -0.003 0.000 0.204 129 K C 1.792 178.417 176.600 0.042 0.000 1.045 129 K CA 1.847 58.220 56.287 0.142 0.000 0.933 129 K CB -1.240 31.357 32.500 0.162 0.000 0.736 129 K HN 0.402 nan 8.250 nan 0.000 0.463 130 T N 0.098 114.670 114.554 0.030 0.000 2.867 130 T HA -0.047 4.301 4.350 -0.003 0.000 0.268 130 T C 1.023 175.712 174.700 -0.018 0.000 1.057 130 T CA 0.727 62.833 62.100 0.009 0.000 1.136 130 T CB -0.207 68.669 68.868 0.013 0.000 0.874 130 T HN 0.213 nan 8.240 nan 0.000 0.466 131 c N 2.928 121.496 118.600 -0.053 0.000 2.351 131 c HA 0.480 5.048 4.570 -0.003 0.000 0.359 131 c C -1.946 172.097 174.090 -0.078 0.000 1.193 131 c CA -1.917 54.373 56.329 -0.065 0.000 2.270 131 c CB 1.013 43.474 42.510 -0.082 0.000 2.369 131 c HN 0.324 nan 8.230 nan 0.000 0.553 132 P HA 0.089 nan 4.420 nan 0.000 0.272 132 P C 0.828 178.088 177.300 -0.067 0.000 1.223 132 P CA 0.100 63.173 63.100 -0.045 0.000 0.784 132 P CB 0.369 32.054 31.700 -0.025 0.000 0.923 133 V N 0.968 120.848 119.914 -0.056 0.000 2.282 133 V HA -0.319 3.799 4.120 -0.003 0.000 0.249 133 V C 2.546 178.628 176.094 -0.019 0.000 1.057 133 V CA 2.270 64.538 62.300 -0.054 0.000 1.032 133 V CB -2.073 29.742 31.823 -0.012 0.000 0.645 133 V HN 0.632 nan 8.190 nan 0.000 0.447 134 Q N 2.063 121.864 119.800 0.002 0.000 2.248 134 Q HA -0.185 4.153 4.340 -0.003 0.000 0.208 134 Q C 2.038 178.056 176.000 0.030 0.000 0.984 134 Q CA 2.643 58.462 55.803 0.025 0.000 0.875 134 Q CB -0.622 28.129 28.738 0.021 0.000 0.910 134 Q HN 0.693 nan 8.270 nan 0.000 0.433 135 A N 1.552 124.375 122.820 0.006 0.000 1.901 135 A HA -0.016 4.302 4.320 -0.003 0.000 0.210 135 A C 2.274 179.864 177.584 0.011 0.000 1.208 135 A CA 0.773 52.822 52.037 0.020 0.000 0.644 135 A CB -0.463 18.534 19.000 -0.005 0.000 0.863 135 A HN 0.349 nan 8.150 nan 0.000 0.454 136 R N 0.441 120.895 120.500 -0.076 0.000 2.103 136 R HA -0.159 4.179 4.340 -0.003 0.000 0.242 136 R C 0.766 177.048 176.300 -0.030 0.000 1.142 136 R CA 1.990 57.975 56.100 -0.191 0.000 0.960 136 R CB -0.179 29.840 30.300 -0.468 0.000 0.858 136 R HN 0.615 nan 8.270 nan 0.000 0.439 137 E N -0.311 119.927 120.200 0.063 0.000 2.501 137 E HA 0.021 4.369 4.350 -0.003 0.000 0.200 137 E C 1.107 177.768 176.600 0.103 0.000 1.016 137 E CA -0.058 56.468 56.400 0.209 0.000 0.921 137 E CB 0.801 30.591 29.700 0.150 0.000 1.034 137 E HN 0.225 nan 8.360 nan 0.000 0.468 138 S N 0.588 116.375 115.700 0.146 0.000 2.365 138 S HA -0.216 4.252 4.470 -0.003 0.000 0.225 138 S C 1.584 176.344 174.600 0.267 0.000 1.039 138 S CA 1.317 59.639 58.200 0.203 0.000 1.033 138 S CB -0.092 63.296 63.200 0.313 0.000 0.887 138 S HN 0.438 nan 8.310 nan 0.000 0.447 139 F N 0.034 120.056 119.950 0.121 0.000 2.104 139 F HA 0.160 4.685 4.527 -0.002 0.000 0.288 139 F C 1.774 177.486 175.800 -0.147 0.000 1.107 139 F CA 1.267 59.165 58.000 -0.170 0.000 1.208 139 F CB -0.747 37.969 39.000 -0.473 0.000 1.033 139 F HN 0.255 nan 8.300 nan 0.000 0.478 140 W N 0.789 122.291 121.300 0.337 0.000 2.392 140 W HA 0.011 4.669 4.660 -0.003 0.000 0.279 140 W C 2.537 179.094 176.519 0.064 0.000 1.225 140 W CA 1.107 58.618 57.345 0.278 0.000 1.233 140 W CB -1.012 28.757 29.460 0.515 0.000 1.122 140 W HN 0.208 nan 8.180 nan 0.000 0.561 141 G N 0.029 108.786 108.800 -0.072 0.000 2.414 141 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.215 141 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.215 141 G C 1.378 175.725 174.900 -0.923 0.000 1.188 141 G CA 1.267 45.697 45.100 -1.118 0.000 0.783 141 G HN 0.109 nan 8.290 nan 0.000 0.537 142 M N 1.704 120.908 119.600 -0.660 0.000 2.086 142 M HA 0.168 4.647 4.480 -0.003 0.000 0.261 142 M C 2.681 178.351 176.300 -1.051 0.000 1.067 142 M CA 1.606 56.501 55.300 -0.676 0.000 1.116 142 M CB -0.635 31.692 32.600 -0.454 0.000 1.348 142 M HN 0.238 nan 8.290 nan 0.000 0.407 143 A N -1.016 120.968 122.820 -1.394 0.000 1.873 143 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 143 A C 2.302 179.680 177.584 -0.342 0.000 1.193 143 A CA 2.536 53.854 52.037 -1.199 0.000 0.629 143 A CB -1.361 17.301 19.000 -0.564 0.000 0.826 143 A HN 0.595 nan 8.150 nan 0.000 0.447 144 S N 0.015 115.659 115.700 -0.094 0.000 2.370 144 S HA -0.132 4.336 4.470 -0.003 0.000 0.226 144 S C 2.324 177.018 174.600 0.155 0.000 1.033 144 S CA 1.501 59.809 58.200 0.180 0.000 1.011 144 S CB -0.341 63.037 63.200 0.297 0.000 0.852 144 S HN 0.677 nan 8.310 nan 0.000 0.457 145 S N 1.141 116.811 115.700 -0.050 0.000 2.348 145 S HA -0.108 4.361 4.470 -0.003 0.000 0.221 145 S C 2.162 176.780 174.600 0.031 0.000 1.033 145 S CA 1.286 59.481 58.200 -0.008 0.000 1.010 145 S CB -0.647 62.496 63.200 -0.094 0.000 0.891 145 S HN 0.541 nan 8.310 nan 0.000 0.442 146 S N 0.200 115.849 115.700 -0.085 0.000 2.370 146 S HA -0.188 4.281 4.470 -0.003 0.000 0.226 146 S C 1.730 176.436 174.600 0.178 0.000 1.033 146 S CA 1.490 59.694 58.200 0.007 0.000 1.011 146 S CB -0.585 62.559 63.200 -0.093 0.000 0.852 146 S HN 0.581 nan 8.310 nan 0.000 0.457 147 Y N 2.186 122.516 120.300 0.050 0.000 2.070 147 Y HA -0.106 4.442 4.550 -0.002 0.000 0.280 147 Y C 2.466 178.484 175.900 0.196 0.000 1.148 147 Y CA 1.564 59.740 58.100 0.126 0.000 1.125 147 Y CB -1.241 37.316 38.460 0.161 0.000 0.975 147 Y HN 0.272 nan 8.280 nan 0.000 0.492 148 A N -0.517 122.474 122.820 0.285 0.000 1.908 148 A HA -0.322 3.996 4.320 -0.003 0.000 0.218 148 A C 2.117 179.763 177.584 0.103 0.000 1.181 148 A CA 2.135 54.315 52.037 0.239 0.000 0.627 148 A CB -1.528 17.572 19.000 0.166 0.000 0.818 148 A HN 0.788 nan 8.150 nan 0.000 0.445 149 H N 0.177 119.266 119.070 0.033 0.000 2.457 149 H HA -0.046 4.509 4.556 -0.003 0.000 0.297 149 H C 1.730 177.059 175.328 0.002 0.000 1.092 149 H CA 1.794 57.850 56.048 0.015 0.000 1.309 149 H CB -0.039 29.733 29.762 0.017 0.000 1.382 149 H HN 0.410 nan 8.280 nan 0.000 0.535 150 S N -0.189 115.502 115.700 -0.015 0.000 2.593 150 S HA 0.321 4.790 4.470 -0.003 0.000 0.217 150 S C 0.734 175.257 174.600 -0.129 0.000 0.966 150 S CA 0.160 58.317 58.200 -0.072 0.000 0.914 150 S CB 0.135 63.343 63.200 0.013 0.000 0.776 150 S HN 0.607 nan 8.310 nan 0.000 0.523 151 A N 1.881 124.607 122.820 -0.155 0.000 2.425 151 A HA 0.478 4.796 4.320 -0.003 0.000 0.249 151 A C 0.052 177.565 177.584 -0.118 0.000 1.084 151 A CA -0.129 51.811 52.037 -0.162 0.000 0.781 151 A CB 0.278 19.204 19.000 -0.123 0.000 1.019 151 A HN 0.385 nan 8.150 nan 0.000 0.490 152 E N 0.627 120.769 120.200 -0.097 0.000 2.293 152 E HA 0.586 4.934 4.350 -0.003 0.000 0.270 152 E C 0.476 177.043 176.600 -0.056 0.000 0.879 152 E CA 0.024 56.383 56.400 -0.068 0.000 0.756 152 E CB 1.882 31.552 29.700 -0.050 0.000 1.208 152 E HN 1.519 nan 8.360 nan 0.000 0.428 153 G N 2.137 110.911 108.800 -0.044 0.000 2.512 153 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.254 153 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.254 153 G C -0.513 174.359 174.900 -0.045 0.000 1.199 153 G CA -0.457 44.625 45.100 -0.029 0.000 0.941 153 G HN 0.574 nan 8.290 nan 0.000 0.569 154 E N -0.634 119.555 120.200 -0.019 0.000 2.373 154 E HA 0.457 4.805 4.350 -0.003 0.000 0.267 154 E C -0.235 176.358 176.600 -0.012 0.000 1.032 154 E CA -0.173 56.219 56.400 -0.013 0.000 0.889 154 E CB 1.782 31.495 29.700 0.021 0.000 0.984 154 E HN 0.439 nan 8.360 nan 0.000 0.425 155 V N 2.334 122.241 119.914 -0.011 0.000 2.823 155 V HA 0.339 4.458 4.120 -0.003 0.000 0.312 155 V C -0.392 175.739 176.094 0.062 0.000 1.072 155 V CA -0.497 61.825 62.300 0.036 0.000 0.937 155 V CB 2.570 34.451 31.823 0.097 0.000 1.013 155 V HN 0.701 nan 8.190 nan 0.000 0.430 156 T N 3.723 118.304 114.554 0.045 0.000 2.863 156 T HA 0.555 4.904 4.350 -0.003 0.000 0.285 156 T C -1.743 173.038 174.700 0.135 0.000 1.009 156 T CA -0.318 61.774 62.100 -0.014 0.000 0.989 156 T CB 1.317 70.010 68.868 -0.293 0.000 1.004 156 T HN 0.501 nan 8.240 nan 0.000 0.455 157 Y N 3.170 123.429 120.300 -0.069 0.000 2.329 157 Y HA 0.627 5.175 4.550 -0.003 0.000 0.328 157 Y C -0.960 174.866 175.900 -0.124 0.000 0.992 157 Y CA -1.794 56.253 58.100 -0.089 0.000 1.151 157 Y CB 1.410 39.717 38.460 -0.255 0.000 1.150 157 Y HN 0.650 nan 8.280 nan 0.000 0.450 158 M N 8.457 127.981 119.600 -0.127 0.000 2.180 158 M HA 0.680 5.158 4.480 -0.003 0.000 0.350 158 M C -1.458 174.606 176.300 -0.394 0.000 1.125 158 M CA -0.796 54.360 55.300 -0.240 0.000 1.031 158 M CB 0.601 33.150 32.600 -0.086 0.000 1.623 158 M HN 0.532 nan 8.290 nan 0.000 0.451 159 V N 1.076 120.729 119.914 -0.435 0.000 3.001 159 V HA 0.614 4.732 4.120 -0.003 0.000 0.314 159 V C -0.981 175.003 176.094 -0.183 0.000 1.099 159 V CA -0.953 61.127 62.300 -0.368 0.000 0.989 159 V CB 1.925 33.456 31.823 -0.487 0.000 1.040 159 V HN 0.773 nan 8.190 nan 0.000 0.434 160 D N 1.990 122.336 120.400 -0.090 0.000 2.339 160 D HA 0.461 5.099 4.640 -0.003 0.000 0.241 160 D C 0.879 177.170 176.300 -0.015 0.000 1.183 160 D CA 0.538 54.516 54.000 -0.036 0.000 0.859 160 D CB 1.416 42.222 40.800 0.011 0.000 1.067 160 D HN 0.963 nan 8.370 nan 0.000 0.484 161 G N 2.040 110.842 108.800 0.004 0.000 3.337 161 G HA2 0.036 3.994 3.960 -0.003 0.000 0.246 161 G HA3 0.036 3.994 3.960 -0.003 0.000 0.246 161 G C 0.589 175.587 174.900 0.163 0.000 1.131 161 G CA -0.318 44.838 45.100 0.094 0.000 0.773 161 G HN 0.388 nan 8.290 nan 0.000 0.544 162 S N -0.259 115.502 115.700 0.102 0.000 2.754 162 S HA 0.180 4.648 4.470 -0.003 0.000 0.247 162 S C 0.092 174.715 174.600 0.037 0.000 1.031 162 S CA -0.620 57.622 58.200 0.070 0.000 1.014 162 S CB 0.058 63.297 63.200 0.066 0.000 0.918 162 S HN 0.492 nan 8.310 nan 0.000 0.519 163 N N 2.613 121.334 118.700 0.036 0.000 2.558 163 N HA 0.232 4.970 4.740 -0.003 0.000 0.242 163 N C -1.794 173.730 175.510 0.024 0.000 0.979 163 N CA -2.206 50.859 53.050 0.026 0.000 0.931 163 N CB 1.330 39.834 38.487 0.027 0.000 1.122 163 N HN -0.048 nan 8.380 nan 0.000 0.508 164 P HA -0.188 nan 4.420 nan 0.000 0.217 164 P C 0.371 177.680 177.300 0.015 0.000 1.148 164 P CA 1.374 64.483 63.100 0.014 0.000 0.828 164 P CB 0.346 32.051 31.700 0.008 0.000 0.783 165 K N -0.825 119.584 120.400 0.015 0.000 2.356 165 K HA 0.158 4.476 4.320 -0.003 0.000 0.195 165 K C 0.212 176.822 176.600 0.017 0.000 1.037 165 K CA 0.329 56.625 56.287 0.014 0.000 1.014 165 K CB 0.552 33.059 32.500 0.012 0.000 0.815 165 K HN 0.020 nan 8.250 nan 0.000 0.507 166 V N 3.804 123.730 119.914 0.021 0.000 2.419 166 V HA 0.198 4.316 4.120 -0.003 0.000 0.287 166 V C -2.459 173.653 176.094 0.029 0.000 1.017 166 V CA -2.128 60.187 62.300 0.024 0.000 0.844 166 V CB 1.381 33.221 31.823 0.028 0.000 1.011 166 V HN 0.044 nan 8.190 nan 0.000 0.429 167 P HA 0.121 nan 4.420 nan 0.000 0.269 167 P C 0.881 178.214 177.300 0.055 0.000 1.209 167 P CA 0.183 63.310 63.100 0.045 0.000 0.776 167 P CB 1.314 33.041 31.700 0.045 0.000 0.876 168 A N 3.206 126.070 122.820 0.072 0.000 1.884 168 A HA -0.206 4.112 4.320 -0.003 0.000 0.219 168 A C 0.985 178.652 177.584 0.138 0.000 1.197 168 A CA 1.598 53.671 52.037 0.060 0.000 0.637 168 A CB -1.396 17.634 19.000 0.051 0.000 0.827 168 A HN 0.698 nan 8.150 nan 0.000 0.450 169 Y N -0.075 120.290 120.300 0.108 0.000 2.360 169 Y HA 0.639 5.188 4.550 -0.002 0.000 0.337 169 Y C -0.137 175.866 175.900 0.173 0.000 1.039 169 Y CA -1.330 56.896 58.100 0.211 0.000 1.109 169 Y CB 0.998 39.611 38.460 0.255 0.000 1.201 169 Y HN 0.242 nan 8.280 nan 0.000 0.458 170 R N 6.332 126.282 120.500 -0.917 0.000 2.533 170 R HA 0.262 4.600 4.340 -0.003 0.000 0.288 170 R C -2.453 173.348 176.300 -0.833 0.000 1.039 170 R CA -1.869 53.815 56.100 -0.693 0.000 0.909 170 R CB 1.968 32.130 30.300 -0.230 0.000 1.195 170 R HN 0.430 nan 8.270 nan 0.000 0.438 171 P HA -0.188 nan 4.420 nan 0.000 0.220 171 P C 0.195 177.385 177.300 -0.182 0.000 1.144 171 P CA 1.353 64.310 63.100 -0.239 0.000 0.800 171 P CB 0.199 31.849 31.700 -0.084 0.000 0.772 172 D N -1.688 118.614 120.400 -0.163 0.000 2.772 172 D HA 0.050 4.688 4.640 -0.003 0.000 0.272 172 D C -0.221 176.066 176.300 -0.022 0.000 1.314 172 D CA -0.305 53.629 54.000 -0.110 0.000 0.835 172 D CB -0.244 40.512 40.800 -0.074 0.000 1.080 172 D HN 0.064 nan 8.370 nan 0.000 0.482 173 S N -1.125 114.579 115.700 0.006 0.000 2.693 173 S HA 0.345 4.813 4.470 -0.003 0.000 0.276 173 S C 0.915 175.654 174.600 0.231 0.000 1.192 173 S CA -0.655 57.643 58.200 0.163 0.000 0.994 173 S CB 0.656 63.963 63.200 0.179 0.000 1.012 173 S HN -0.074 nan 8.310 nan 0.000 0.550 174 F N 0.219 120.228 119.950 0.099 0.000 2.202 174 F HA -0.001 4.525 4.527 -0.003 0.000 0.301 174 F C 1.810 177.675 175.800 0.107 0.000 1.082 174 F CA 0.615 58.725 58.000 0.184 0.000 1.313 174 F CB -0.887 38.255 39.000 0.238 0.000 1.024 174 F HN 0.747 nan 8.300 nan 0.000 0.495 175 F N 0.549 120.572 119.950 0.121 0.000 2.075 175 F HA -0.041 4.484 4.527 -0.003 0.000 0.297 175 F C 2.473 178.204 175.800 -0.115 0.000 1.113 175 F CA 1.884 59.831 58.000 -0.089 0.000 1.218 175 F CB -1.062 37.835 39.000 -0.171 0.000 0.984 175 F HN -0.083 nan 8.300 nan 0.000 0.472 176 G N -0.104 108.670 108.800 -0.044 0.000 2.443 176 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.219 176 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.219 176 G C 1.691 176.428 174.900 -0.271 0.000 1.131 176 G CA 0.755 45.783 45.100 -0.119 0.000 0.775 176 G HN 0.367 nan 8.290 nan 0.000 0.547 177 K N -1.161 119.013 120.400 -0.377 0.000 2.128 177 K HA 0.111 4.430 4.320 -0.003 0.000 0.202 177 K C 1.681 177.851 176.600 -0.717 0.000 1.050 177 K CA 0.856 56.749 56.287 -0.656 0.000 0.966 177 K CB 0.071 31.923 32.500 -1.081 0.000 0.759 177 K HN 0.473 nan 8.250 nan 0.000 0.454 178 Y N -0.027 120.132 120.300 -0.235 0.000 2.512 178 Y HA 0.208 4.756 4.550 -0.003 0.000 0.268 178 Y C 1.642 177.402 175.900 -0.234 0.000 1.102 178 Y CA -0.302 57.671 58.100 -0.211 0.000 1.261 178 Y CB 0.394 38.740 38.460 -0.190 0.000 1.250 178 Y HN -0.033 nan 8.280 nan 0.000 0.506 179 E N 0.389 120.453 120.200 -0.227 0.000 2.035 179 E HA -0.083 4.265 4.350 -0.003 0.000 0.191 179 E C 1.795 177.952 176.600 -0.738 0.000 0.966 179 E CA 0.809 56.924 56.400 -0.475 0.000 0.823 179 E CB -0.289 29.057 29.700 -0.590 0.000 0.791 179 E HN 0.140 nan 8.360 nan 0.000 0.459 180 L N 1.866 122.362 121.223 -1.212 0.000 2.013 180 L HA -0.138 4.200 4.340 -0.003 0.000 0.212 180 L C -1.051 175.596 176.870 -0.372 0.000 1.073 180 L CA 2.148 56.459 54.840 -0.883 0.000 0.753 180 L CB -1.096 40.350 42.059 -1.021 0.000 0.890 180 L HN 0.052 nan 8.230 nan 0.000 0.432 181 P HA -0.067 nan 4.420 nan 0.000 0.225 181 P C 0.638 177.892 177.300 -0.077 0.000 1.148 181 P CA 1.179 64.188 63.100 -0.152 0.000 0.779 181 P CB -0.063 31.545 31.700 -0.153 0.000 0.780 182 N N -1.165 117.485 118.700 -0.085 0.000 2.230 182 N HA 0.108 4.847 4.740 -0.003 0.000 0.202 182 N C 0.180 175.718 175.510 0.046 0.000 1.119 182 N CA 0.023 53.083 53.050 0.016 0.000 0.851 182 N CB 0.155 38.669 38.487 0.044 0.000 0.990 182 N HN 0.222 nan 8.380 nan 0.000 0.497 183 L N 1.872 123.094 121.223 -0.001 0.000 2.462 183 L HA 0.061 4.399 4.340 -0.003 0.000 0.272 183 L C 1.357 178.313 176.870 0.143 0.000 1.166 183 L CA 0.033 54.885 54.840 0.019 0.000 0.880 183 L CB 0.309 42.332 42.059 -0.059 0.000 1.142 183 L HN 0.096 nan 8.230 nan 0.000 0.473 184 T N -1.076 113.513 114.554 0.058 0.000 2.810 184 T HA 0.079 4.427 4.350 -0.003 0.000 0.277 184 T C 1.164 175.986 174.700 0.203 0.000 0.973 184 T CA -0.567 61.578 62.100 0.075 0.000 0.949 184 T CB 0.665 69.476 68.868 -0.095 0.000 1.075 184 T HN 0.677 nan 8.240 nan 0.000 0.537 185 N N -0.034 118.761 118.700 0.158 0.000 2.550 185 N HA -0.082 4.656 4.740 -0.003 0.000 0.186 185 N C 1.104 176.712 175.510 0.163 0.000 1.110 185 N CA 0.550 53.721 53.050 0.201 0.000 0.912 185 N CB -0.404 38.146 38.487 0.106 0.000 0.968 185 N HN 0.680 nan 8.380 nan 0.000 0.448 186 K N -0.044 120.402 120.400 0.078 0.000 2.365 186 K HA 0.109 4.427 4.320 -0.003 0.000 0.199 186 K C 0.009 176.618 176.600 0.015 0.000 1.045 186 K CA 0.165 56.468 56.287 0.026 0.000 0.962 186 K CB 0.380 32.860 32.500 -0.032 0.000 0.759 186 K HN 0.020 nan 8.250 nan 0.000 0.469 187 V N 1.226 121.145 119.914 0.008 0.000 2.583 187 V HA -0.013 4.105 4.120 -0.003 0.000 0.287 187 V C 1.041 177.108 176.094 -0.045 0.000 1.051 187 V CA 0.259 62.459 62.300 -0.168 0.000 1.010 187 V CB 1.551 33.042 31.823 -0.553 0.000 0.988 187 V HN 0.209 nan 8.190 nan 0.000 0.478 188 T N 4.086 118.611 114.554 -0.049 0.000 2.988 188 T HA 0.166 4.514 4.350 -0.003 0.000 0.240 188 T C 0.737 175.500 174.700 0.104 0.000 1.014 188 T CA 0.522 62.672 62.100 0.083 0.000 1.155 188 T CB 0.168 69.065 68.868 0.047 0.000 0.872 188 T HN 0.604 nan 8.240 nan 0.000 0.440 189 R N 0.118 120.607 120.500 -0.018 0.000 2.799 189 R HA 0.617 4.955 4.340 -0.003 0.000 0.270 189 R C -2.340 173.927 176.300 -0.055 0.000 1.010 189 R CA -0.494 55.624 56.100 0.029 0.000 0.916 189 R CB 1.835 32.165 30.300 0.050 0.000 1.228 189 R HN -0.014 nan 8.270 nan 0.000 0.469 190 V N 3.353 123.269 119.914 0.003 0.000 2.380 190 V HA 0.350 4.468 4.120 -0.003 0.000 0.286 190 V C -0.771 175.232 176.094 -0.153 0.000 1.015 190 V CA -0.782 61.504 62.300 -0.023 0.000 0.834 190 V CB 1.459 33.339 31.823 0.094 0.000 1.009 190 V HN 0.652 nan 8.190 nan 0.000 0.428 191 K N 3.934 124.261 120.400 -0.121 0.000 2.211 191 K HA 0.692 5.010 4.320 -0.003 0.000 0.275 191 K C -0.796 175.690 176.600 -0.190 0.000 1.024 191 K CA -0.557 55.615 56.287 -0.190 0.000 0.887 191 K CB 2.244 34.699 32.500 -0.075 0.000 1.084 191 K HN 0.389 nan 8.250 nan 0.000 0.463 192 V N 4.713 124.439 119.914 -0.313 0.000 2.547 192 V HA 0.424 4.542 4.120 -0.003 0.000 0.299 192 V C -0.085 175.891 176.094 -0.196 0.000 1.040 192 V CA -0.826 61.342 62.300 -0.220 0.000 0.913 192 V CB 1.510 33.196 31.823 -0.228 0.000 0.992 192 V HN 0.648 nan 8.190 nan 0.000 0.449 193 I N 4.245 124.694 120.570 -0.201 0.000 2.410 193 I HA 0.386 4.554 4.170 -0.003 0.000 0.286 193 I C -0.638 175.327 176.117 -0.254 0.000 1.009 193 I CA -0.663 60.512 61.300 -0.209 0.000 1.111 193 I CB 1.940 39.817 38.000 -0.206 0.000 1.262 193 I HN 0.270 nan 8.210 nan 0.000 0.443 194 V N 7.173 126.929 119.914 -0.263 0.000 2.465 194 V HA 0.318 4.436 4.120 -0.003 0.000 0.279 194 V C -0.042 175.809 176.094 -0.405 0.000 1.045 194 V CA -0.545 61.566 62.300 -0.315 0.000 0.938 194 V CB 1.831 33.461 31.823 -0.322 0.000 0.986 194 V HN 0.491 nan 8.190 nan 0.000 0.467 195 L N 5.160 126.189 121.223 -0.324 0.000 2.272 195 L HA 0.538 4.876 4.340 -0.003 0.000 0.289 195 L C -0.485 176.267 176.870 -0.197 0.000 1.032 195 L CA -0.319 54.363 54.840 -0.262 0.000 0.810 195 L CB 0.588 42.550 42.059 -0.162 0.000 1.205 195 L HN 0.621 nan 8.230 nan 0.000 0.422 196 H N 5.676 124.703 119.070 -0.071 0.000 2.680 196 H HA 0.318 4.873 4.556 -0.003 0.000 0.260 196 H C -0.245 175.054 175.328 -0.049 0.000 1.328 196 H CA -0.538 55.478 56.048 -0.053 0.000 1.269 196 H CB 0.276 30.008 29.762 -0.051 0.000 1.446 196 H HN 0.559 nan 8.280 nan 0.000 0.527 197 R N 1.740 122.283 120.500 0.072 0.000 2.538 197 R HA -0.023 4.315 4.340 -0.003 0.000 0.273 197 R C 0.309 176.624 176.300 0.025 0.000 0.967 197 R CA 0.064 56.181 56.100 0.029 0.000 1.101 197 R CB 0.553 30.865 30.300 0.020 0.000 0.908 197 R HN 0.435 nan 8.270 nan 0.000 0.411 198 L N 2.012 123.241 121.223 0.010 0.000 2.490 198 L HA 0.040 4.378 4.340 -0.003 0.000 0.274 198 L C 1.456 178.326 176.870 0.000 0.000 1.201 198 L CA 0.672 55.515 54.840 0.004 0.000 0.869 198 L CB 0.377 42.437 42.059 0.002 0.000 1.123 198 L HN 1.010 nan 8.230 nan 0.000 0.484 199 G N 1.691 110.488 108.800 -0.006 0.000 2.273 199 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.280 199 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.280 199 G C -0.031 174.862 174.900 -0.011 0.000 1.047 199 G CA -0.126 44.968 45.100 -0.009 0.000 0.869 199 G HN 0.633 nan 8.290 nan 0.000 0.502 200 E N -0.585 119.606 120.200 -0.015 0.000 2.272 200 E HA 0.340 4.688 4.350 -0.003 0.000 0.269 200 E C 0.055 176.634 176.600 -0.035 0.000 0.877 200 E CA -1.112 55.278 56.400 -0.016 0.000 0.755 200 E CB 1.745 31.444 29.700 -0.002 0.000 1.192 200 E HN 0.344 nan 8.360 nan 0.000 0.422 201 K N 2.744 123.124 120.400 -0.035 0.000 2.484 201 K HA 0.082 4.401 4.320 -0.003 0.000 0.280 201 K C -0.001 176.555 176.600 -0.074 0.000 1.013 201 K CA -0.058 56.198 56.287 -0.052 0.000 1.029 201 K CB 0.232 32.711 32.500 -0.035 0.000 0.902 201 K HN 0.454 nan 8.250 nan 0.000 0.481 202 I N 6.407 126.892 120.570 -0.143 0.000 2.618 202 I HA -0.105 4.063 4.170 -0.003 0.000 0.284 202 I C 0.976 177.028 176.117 -0.107 0.000 1.146 202 I CA -0.277 60.880 61.300 -0.238 0.000 1.425 202 I CB 0.550 38.280 38.000 -0.450 0.000 1.383 202 I HN 0.713 nan 8.210 nan 0.000 0.562 203 I N 3.695 124.246 120.570 -0.031 0.000 3.194 203 I HA 0.175 4.343 4.170 -0.003 0.000 0.271 203 I C 0.946 177.088 176.117 0.041 0.000 1.150 203 I CA 0.920 62.226 61.300 0.010 0.000 1.440 203 I CB -0.415 37.601 38.000 0.028 0.000 1.276 203 I HN 0.494 nan 8.210 nan 0.000 0.457 204 E N 1.755 122.013 120.200 0.097 0.000 2.207 204 E HA 0.530 4.878 4.350 -0.003 0.000 0.270 204 E C -0.669 176.040 176.600 0.181 0.000 0.927 204 E CA -0.373 56.096 56.400 0.115 0.000 0.799 204 E CB 2.962 32.723 29.700 0.102 0.000 1.172 204 E HN 0.077 nan 8.360 nan 0.000 0.404 205 K N 0.425 120.903 120.400 0.130 0.000 2.508 205 K HA 0.380 4.699 4.320 -0.003 0.000 0.260 205 K C -0.889 175.775 176.600 0.106 0.000 0.949 205 K CA -0.713 55.658 56.287 0.139 0.000 0.834 205 K CB 1.916 34.475 32.500 0.098 0.000 1.365 205 K HN 0.516 nan 8.250 nan 0.000 0.437 206 c N 0.895 119.556 118.600 0.102 0.000 2.665 206 c HA 0.224 4.792 4.570 -0.003 0.000 0.416 206 c C 1.708 175.857 174.090 0.099 0.000 1.305 206 c CA 1.408 57.805 56.329 0.114 0.000 1.903 206 c CB -0.615 41.962 42.510 0.110 0.000 2.704 206 c HN 1.097 nan 8.230 nan 0.000 0.629 207 G N 1.313 110.175 108.800 0.103 0.000 2.175 207 G HA2 0.076 4.035 3.960 -0.003 0.000 0.265 207 G HA3 0.076 4.035 3.960 -0.003 0.000 0.265 207 G C -0.027 174.896 174.900 0.038 0.000 0.979 207 G CA 0.525 45.657 45.100 0.053 0.000 0.663 207 G HN 1.606 nan 8.290 nan 0.000 0.533 208 A N -1.593 121.259 122.820 0.054 0.000 2.527 208 A HA 1.040 5.358 4.320 -0.003 0.000 0.293 208 A C 1.460 179.079 177.584 0.059 0.000 1.117 208 A CA 1.083 53.149 52.037 0.047 0.000 0.723 208 A CB 0.917 19.945 19.000 0.047 0.000 1.313 208 A HN 2.155 nan 8.150 nan 0.000 0.411 209 G N 0.806 109.637 108.800 0.052 0.000 2.652 209 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.318 209 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.318 209 G C 1.492 176.446 174.900 0.090 0.000 1.295 209 G CA 1.949 47.088 45.100 0.065 0.000 0.999 209 G HN 2.288 nan 8.290 nan 0.000 0.548 210 S N -0.651 115.124 115.700 0.125 0.000 2.423 210 S HA 0.033 4.502 4.470 -0.003 0.000 0.231 210 S C 2.342 177.069 174.600 0.211 0.000 1.014 210 S CA 1.903 60.227 58.200 0.207 0.000 0.965 210 S CB -0.096 63.254 63.200 0.249 0.000 0.785 210 S HN 0.588 nan 8.310 nan 0.000 0.495 211 L N 1.517 122.836 121.223 0.160 0.000 2.093 211 L HA 0.120 4.458 4.340 -0.003 0.000 0.208 211 L C 2.482 179.394 176.870 0.070 0.000 1.085 211 L CA 1.220 56.157 54.840 0.160 0.000 0.755 211 L CB -1.504 40.650 42.059 0.159 0.000 0.904 211 L HN 0.404 nan 8.230 nan 0.000 0.435 212 L N -0.475 120.770 121.223 0.037 0.000 2.093 212 L HA -0.194 4.145 4.340 -0.003 0.000 0.208 212 L C 1.980 178.805 176.870 -0.074 0.000 1.085 212 L CA 1.794 56.614 54.840 -0.034 0.000 0.755 212 L CB -0.612 41.445 42.059 -0.004 0.000 0.904 212 L HN 0.294 nan 8.230 nan 0.000 0.435 213 D N 0.099 120.494 120.400 -0.008 0.000 2.117 213 D HA -0.190 4.448 4.640 -0.003 0.000 0.198 213 D C 2.187 178.419 176.300 -0.115 0.000 0.982 213 D CA 1.030 55.022 54.000 -0.013 0.000 0.828 213 D CB -0.112 40.751 40.800 0.103 0.000 0.967 213 D HN 0.281 nan 8.370 nan 0.000 0.464 214 L N 1.623 122.747 121.223 -0.166 0.000 2.012 214 L HA -0.181 4.158 4.340 -0.003 0.000 0.210 214 L C 2.214 178.919 176.870 -0.276 0.000 1.073 214 L CA 1.877 56.523 54.840 -0.323 0.000 0.748 214 L CB -0.739 41.214 42.059 -0.177 0.000 0.891 214 L HN -0.011 nan 8.230 nan 0.000 0.431 215 E N -0.400 119.503 120.200 -0.496 0.000 2.070 215 E HA -0.307 4.041 4.350 -0.003 0.000 0.197 215 E C 2.132 178.431 176.600 -0.501 0.000 1.004 215 E CA 1.964 57.731 56.400 -1.055 0.000 0.805 215 E CB -0.100 28.949 29.700 -1.085 0.000 0.744 215 E HN 0.563 nan 8.360 nan 0.000 0.451 216 K N 0.028 120.249 120.400 -0.299 0.000 2.026 216 K HA -0.167 4.151 4.320 -0.003 0.000 0.208 216 K C 2.235 178.747 176.600 -0.146 0.000 1.048 216 K CA 1.234 57.414 56.287 -0.178 0.000 0.929 216 K CB -0.316 32.112 32.500 -0.119 0.000 0.713 216 K HN 0.133 nan 8.250 nan 0.000 0.439 217 L N 1.210 122.344 121.223 -0.147 0.000 2.079 217 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 217 L C 2.010 178.828 176.870 -0.088 0.000 1.081 217 L CA 1.553 56.321 54.840 -0.121 0.000 0.752 217 L CB -0.363 41.605 42.059 -0.153 0.000 0.896 217 L HN -0.044 nan 8.230 nan 0.000 0.433 218 V N -0.536 119.352 119.914 -0.045 0.000 2.283 218 V HA -0.261 3.858 4.120 -0.003 0.000 0.243 218 V C 2.514 178.650 176.094 0.070 0.000 1.039 218 V CA 1.855 64.229 62.300 0.124 0.000 1.016 218 V CB -0.555 31.471 31.823 0.338 0.000 0.650 218 V HN 0.426 nan 8.190 nan 0.000 0.449 219 K N 0.217 120.620 120.400 0.004 0.000 2.211 219 K HA -0.133 4.185 4.320 -0.003 0.000 0.204 219 K C 2.232 178.799 176.600 -0.056 0.000 1.047 219 K CA 1.303 57.597 56.287 0.012 0.000 0.935 219 K CB -0.358 32.132 32.500 -0.016 0.000 0.728 219 K HN 0.491 nan 8.250 nan 0.000 0.452 220 A N 2.046 124.791 122.820 -0.125 0.000 1.877 220 A HA -0.172 4.146 4.320 -0.003 0.000 0.216 220 A C 1.660 178.981 177.584 -0.439 0.000 1.186 220 A CA 1.380 53.287 52.037 -0.217 0.000 0.620 220 A CB -0.233 18.664 19.000 -0.172 0.000 0.822 220 A HN 0.179 nan 8.150 nan 0.000 0.443 221 K N -0.989 119.165 120.400 -0.409 0.000 2.555 221 K HA -0.004 4.314 4.320 -0.003 0.000 0.193 221 K C -0.654 175.389 176.600 -0.928 0.000 1.032 221 K CA 0.673 56.567 56.287 -0.655 0.000 1.004 221 K CB -0.412 31.777 32.500 -0.518 0.000 0.804 221 K HN 0.769 nan 8.250 nan 0.000 0.496 222 H N -1.351 117.427 119.070 -0.485 0.000 2.944 222 H HA -0.143 4.414 4.556 0.001 0.000 0.313 222 H C -0.874 174.269 175.328 -0.308 0.000 1.293 222 H CA -0.254 55.583 56.048 -0.352 0.000 1.173 222 H CB -1.665 27.919 29.762 -0.297 0.000 1.420 222 H HN 0.035 nan 8.280 nan 0.000 0.432 223 F N -0.087 119.947 119.950 0.140 0.000 2.579 223 F HA 0.707 5.232 4.527 -0.003 0.000 0.324 223 F C 0.704 176.584 175.800 0.135 0.000 1.058 223 F CA -0.437 57.635 58.000 0.119 0.000 0.944 223 F CB 1.067 40.131 39.000 0.108 0.000 1.245 223 F HN 0.181 nan 8.300 nan 0.000 0.477 224 A N 1.445 124.465 122.820 0.334 0.000 2.296 224 A HA 0.631 4.949 4.320 -0.003 0.000 0.264 224 A C -1.467 176.309 177.584 0.319 0.000 1.097 224 A CA -0.150 52.037 52.037 0.250 0.000 0.811 224 A CB 0.279 19.380 19.000 0.168 0.000 1.072 224 A HN 0.681 nan 8.150 nan 0.000 0.495 225 F N 0.141 120.150 119.950 0.099 0.000 2.581 225 F HA 0.534 5.059 4.527 -0.004 0.000 0.311 225 F C -1.327 174.511 175.800 0.064 0.000 1.113 225 F CA -0.657 57.395 58.000 0.087 0.000 0.935 225 F CB 1.859 40.908 39.000 0.082 0.000 1.232 225 F HN 0.573 nan 8.300 nan 0.000 0.445 226 D N 3.598 123.711 120.400 -0.478 0.000 2.493 226 D HA 0.567 5.205 4.640 -0.003 0.000 0.239 226 D C -1.553 174.412 176.300 -0.557 0.000 1.049 226 D CA -0.089 53.738 54.000 -0.288 0.000 1.008 226 D CB 2.263 42.971 40.800 -0.153 0.000 1.398 226 D HN 0.708 nan 8.370 nan 0.000 0.513 227 c N 0.983 119.457 118.600 -0.209 0.000 3.046 227 c HA 0.628 5.196 4.570 -0.003 0.000 0.388 227 c C -1.795 172.256 174.090 -0.065 0.000 1.041 227 c CA -0.342 55.893 56.329 -0.157 0.000 1.241 227 c CB 0.157 42.677 42.510 0.017 0.000 1.638 227 c HN 0.466 nan 8.230 nan 0.000 0.539 228 V N 2.587 122.447 119.914 -0.090 0.000 2.971 228 V HA 0.748 4.867 4.120 -0.003 0.000 0.309 228 V C -0.969 175.051 176.094 -0.124 0.000 1.130 228 V CA -0.528 61.725 62.300 -0.077 0.000 0.964 228 V CB 1.912 33.692 31.823 -0.072 0.000 1.029 228 V HN 0.868 nan 8.190 nan 0.000 0.427 229 E N 2.258 122.390 120.200 -0.113 0.000 2.133 229 E HA 0.469 4.818 4.350 -0.003 0.000 0.274 229 E C -0.797 175.699 176.600 -0.173 0.000 0.930 229 E CA -0.879 55.398 56.400 -0.205 0.000 0.770 229 E CB 1.025 30.672 29.700 -0.089 0.000 1.104 229 E HN 0.792 nan 8.360 nan 0.000 0.403 230 N N 2.630 121.183 118.700 -0.245 0.000 2.669 230 N HA -0.121 4.618 4.740 -0.003 0.000 0.266 230 N C -2.511 172.895 175.510 -0.174 0.000 1.024 230 N CA 0.371 53.306 53.050 -0.193 0.000 0.766 230 N CB -1.064 37.352 38.487 -0.119 0.000 0.898 230 N HN 0.433 nan 8.380 nan 0.000 0.548 231 P HA -0.011 nan 4.420 nan 0.000 0.268 231 P C 0.867 178.070 177.300 -0.162 0.000 1.205 231 P CA -0.010 63.010 63.100 -0.134 0.000 0.771 231 P CB 0.777 32.416 31.700 -0.102 0.000 0.858 232 R N 2.618 123.029 120.500 -0.149 0.000 2.134 232 R HA -0.237 4.101 4.340 -0.003 0.000 0.248 232 R C 2.199 178.422 176.300 -0.129 0.000 1.143 232 R CA 2.169 58.112 56.100 -0.261 0.000 0.957 232 R CB -1.314 28.882 30.300 -0.174 0.000 0.867 232 R HN 0.572 nan 8.270 nan 0.000 0.441 233 A N 0.778 123.647 122.820 0.080 0.000 1.892 233 A HA -0.175 4.143 4.320 -0.003 0.000 0.218 233 A C 2.446 180.109 177.584 0.132 0.000 1.188 233 A CA 1.978 54.161 52.037 0.243 0.000 0.631 233 A CB -0.657 18.562 19.000 0.365 0.000 0.822 233 A HN 0.161 nan 8.150 nan 0.000 0.447 234 V N -0.336 119.482 119.914 -0.160 0.000 2.379 234 V HA -0.186 3.932 4.120 -0.003 0.000 0.245 234 V C 2.473 178.471 176.094 -0.161 0.000 1.044 234 V CA 1.747 63.859 62.300 -0.313 0.000 1.036 234 V CB -0.813 30.666 31.823 -0.574 0.000 0.664 234 V HN 0.628 nan 8.190 nan 0.000 0.453 235 L N -0.028 121.072 121.223 -0.206 0.000 2.013 235 L HA -0.182 4.156 4.340 -0.003 0.000 0.212 235 L C 2.211 179.008 176.870 -0.121 0.000 1.073 235 L CA 2.235 56.946 54.840 -0.214 0.000 0.753 235 L CB -0.942 40.909 42.059 -0.347 0.000 0.890 235 L HN 0.240 nan 8.230 nan 0.000 0.432 236 F N -0.874 119.067 119.950 -0.016 0.000 2.161 236 F HA -0.211 4.314 4.527 -0.003 0.000 0.300 236 F C 2.275 178.079 175.800 0.006 0.000 1.089 236 F CA 1.256 59.257 58.000 0.002 0.000 1.282 236 F CB -1.041 37.968 39.000 0.016 0.000 1.010 236 F HN 0.128 nan 8.300 nan 0.000 0.485 237 L N -0.330 121.007 121.223 0.190 0.000 2.046 237 L HA -0.191 4.148 4.340 -0.003 0.000 0.208 237 L C 2.271 179.184 176.870 0.072 0.000 1.077 237 L CA 1.589 56.501 54.840 0.121 0.000 0.747 237 L CB -0.937 41.183 42.059 0.102 0.000 0.896 237 L HN 0.093 nan 8.230 nan 0.000 0.432 238 L N -2.160 119.084 121.223 0.035 0.000 2.046 238 L HA -0.280 4.059 4.340 -0.003 0.000 0.208 238 L C 2.602 179.494 176.870 0.035 0.000 1.077 238 L CA 1.185 56.034 54.840 0.015 0.000 0.747 238 L CB -0.932 41.117 42.059 -0.017 0.000 0.896 238 L HN 0.319 nan 8.230 nan 0.000 0.432 239 c N -1.019 117.618 118.600 0.062 0.000 2.413 239 c HA -0.177 4.391 4.570 -0.003 0.000 0.277 239 c C 3.332 177.467 174.090 0.074 0.000 1.265 239 c CA 1.253 57.629 56.329 0.079 0.000 1.752 239 c CB -0.740 41.855 42.510 0.143 0.000 1.998 239 c HN 0.568 nan 8.230 nan 0.000 0.489 240 S N 0.496 116.245 115.700 0.081 0.000 2.374 240 S HA -0.199 4.269 4.470 -0.003 0.000 0.227 240 S C 1.451 176.074 174.600 0.038 0.000 1.037 240 S CA 1.809 60.043 58.200 0.057 0.000 1.024 240 S CB -0.405 62.828 63.200 0.055 0.000 0.861 240 S HN 0.598 nan 8.310 nan 0.000 0.456 241 D N 0.746 121.167 120.400 0.033 0.000 2.355 241 D HA 0.052 4.690 4.640 -0.003 0.000 0.218 241 D C 0.551 176.862 176.300 0.018 0.000 1.004 241 D CA 0.426 54.440 54.000 0.022 0.000 0.880 241 D CB -0.195 40.616 40.800 0.018 0.000 0.911 241 D HN 0.547 nan 8.370 nan 0.000 0.528 242 N N 0.059 118.773 118.700 0.023 0.000 2.824 242 N HA 0.068 4.806 4.740 -0.003 0.000 0.224 242 N C -2.455 173.070 175.510 0.025 0.000 1.418 242 N CA -1.066 51.995 53.050 0.019 0.000 0.743 242 N CB 1.349 39.844 38.487 0.014 0.000 1.395 242 N HN -0.300 nan 8.380 nan 0.000 0.548 243 P HA -0.043 nan 4.420 nan 0.000 0.216 243 P C 0.630 177.947 177.300 0.028 0.000 1.150 243 P CA 1.203 64.322 63.100 0.033 0.000 0.837 243 P CB 0.255 31.970 31.700 0.026 0.000 0.786 244 N N -0.510 118.202 118.700 0.019 0.000 2.396 244 N HA 0.033 4.772 4.740 -0.003 0.000 0.180 244 N C 0.566 176.084 175.510 0.014 0.000 1.028 244 N CA 0.409 53.468 53.050 0.015 0.000 0.893 244 N CB -0.882 37.612 38.487 0.010 0.000 0.967 244 N HN 0.060 nan 8.380 nan 0.000 0.440 245 A N 0.989 123.817 122.820 0.014 0.000 2.616 245 A HA -0.129 4.189 4.320 -0.003 0.000 0.234 245 A C 1.658 179.247 177.584 0.009 0.000 1.024 245 A CA 0.056 52.098 52.037 0.009 0.000 0.758 245 A CB 0.240 19.246 19.000 0.009 0.000 0.939 245 A HN 0.142 nan 8.150 nan 0.000 0.510 246 R N 1.351 121.853 120.500 0.003 0.000 2.105 246 R HA -0.146 4.192 4.340 -0.003 0.000 0.239 246 R C 1.145 177.445 176.300 -0.000 0.000 1.135 246 R CA 2.195 58.296 56.100 0.001 0.000 0.967 246 R CB -0.442 29.855 30.300 -0.004 0.000 0.861 246 R HN 0.895 nan 8.270 nan 0.000 0.442 247 E N -1.440 118.756 120.200 -0.006 0.000 2.516 247 E HA -0.055 4.293 4.350 -0.003 0.000 0.199 247 E C 1.100 177.691 176.600 -0.015 0.000 1.069 247 E CA 0.455 56.845 56.400 -0.016 0.000 0.876 247 E CB -0.094 29.591 29.700 -0.024 0.000 0.843 247 E HN 0.279 nan 8.360 nan 0.000 0.530 248 c N 0.583 119.189 118.600 0.010 0.000 3.104 248 c HA 0.252 4.821 4.570 -0.003 0.000 0.284 248 c C 0.507 174.631 174.090 0.057 0.000 1.326 248 c CA -0.792 55.561 56.329 0.041 0.000 1.725 248 c CB -0.735 41.811 42.510 0.060 0.000 2.156 248 c HN 0.245 nan 8.230 nan 0.000 0.638 249 R N 1.595 122.116 120.500 0.035 0.000 2.504 249 R HA 0.206 4.544 4.340 -0.003 0.000 0.291 249 R C -0.508 175.823 176.300 0.051 0.000 0.974 249 R CA 0.486 56.607 56.100 0.036 0.000 1.077 249 R CB 0.251 30.564 30.300 0.022 0.000 0.926 249 R HN 0.457 nan 8.270 nan 0.000 0.407 250 L N 2.978 124.233 121.223 0.054 0.000 2.349 250 L HA 0.228 4.566 4.340 -0.003 0.000 0.275 250 L C 1.124 178.020 176.870 0.044 0.000 1.115 250 L CA -0.342 54.535 54.840 0.062 0.000 0.820 250 L CB 1.081 43.171 42.059 0.051 0.000 1.135 250 L HN 0.740 nan 8.230 nan 0.000 0.445 251 A N 0.000 122.849 122.820 0.048 0.000 2.254 251 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 251 A CA 0.000 52.058 52.037 0.035 0.000 0.836 251 A CB 0.000 19.023 19.000 0.038 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486