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 1ibl_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 L N 3.349 124.570 121.223 -0.004 0.000 2.433 2 L HA 0.133 4.473 4.340 -0.000 0.000 0.275 2 L C 1.460 178.327 176.870 -0.005 0.000 1.128 2 L CA 0.264 55.100 54.840 -0.006 0.000 0.875 2 L CB 1.239 43.291 42.059 -0.011 0.000 1.171 2 L HN 0.979 nan 8.230 nan 0.000 0.463 3 T N 1.104 115.655 114.554 -0.005 0.000 2.777 3 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 3 T C 0.556 175.256 174.700 -0.000 0.000 1.040 3 T CA 1.258 63.356 62.100 -0.003 0.000 1.141 3 T CB 0.079 68.944 68.868 -0.005 0.000 0.868 3 T HN 0.616 nan 8.240 nan 0.000 0.444 4 D N -0.058 120.340 120.400 -0.003 0.000 2.328 4 D HA 0.355 4.995 4.640 -0.000 0.000 0.243 4 D C -2.276 174.021 176.300 -0.004 0.000 1.324 4 D CA -2.008 51.994 54.000 0.003 0.000 0.966 4 D CB 1.635 42.435 40.800 -0.000 0.000 1.324 4 D HN 0.015 nan 8.370 nan 0.000 0.549 5 P HA -0.134 nan 4.420 nan 0.000 0.216 5 P C 1.762 179.038 177.300 -0.041 0.000 1.153 5 P CA 0.570 63.659 63.100 -0.018 0.000 0.858 5 P CB 0.389 32.086 31.700 -0.004 0.000 0.789 6 I N -0.481 120.071 120.570 -0.030 0.000 2.179 6 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 6 I C 2.250 178.315 176.117 -0.087 0.000 1.088 6 I CA 1.718 62.961 61.300 -0.095 0.000 1.357 6 I CB -1.896 36.057 38.000 -0.079 0.000 1.051 6 I HN -0.084 nan 8.210 nan 0.000 0.409 7 A N 0.639 123.429 122.820 -0.050 0.000 1.883 7 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 7 A C 2.116 179.667 177.584 -0.056 0.000 1.186 7 A CA 2.260 54.267 52.037 -0.050 0.000 0.624 7 A CB -0.956 18.025 19.000 -0.032 0.000 0.822 7 A HN 0.457 nan 8.150 nan 0.000 0.444 8 D N -0.567 119.805 120.400 -0.047 0.000 2.137 8 D HA -0.283 4.357 4.640 -0.000 0.000 0.189 8 D C 2.002 178.267 176.300 -0.059 0.000 0.998 8 D CA 2.366 56.338 54.000 -0.046 0.000 0.839 8 D CB -0.303 40.474 40.800 -0.038 0.000 0.962 8 D HN 0.457 nan 8.370 nan 0.000 0.446 9 M N -0.207 119.347 119.600 -0.076 0.000 2.082 9 M HA -0.218 4.262 4.480 -0.000 0.000 0.258 9 M C 2.211 178.454 176.300 -0.095 0.000 1.071 9 M CA 1.699 56.945 55.300 -0.091 0.000 1.103 9 M CB -0.362 32.161 32.600 -0.127 0.000 1.307 9 M HN 0.191 nan 8.290 nan 0.000 0.409 10 L N -0.295 120.864 121.223 -0.107 0.000 2.089 10 L HA -0.275 4.065 4.340 -0.000 0.000 0.213 10 L C 2.347 179.161 176.870 -0.093 0.000 1.079 10 L CA 1.980 56.755 54.840 -0.109 0.000 0.758 10 L CB -1.244 40.752 42.059 -0.106 0.000 0.891 10 L HN 0.491 nan 8.230 nan 0.000 0.433 11 T N -1.166 113.342 114.554 -0.077 0.000 2.809 11 T HA -0.082 4.268 4.350 -0.000 0.000 0.260 11 T C 1.988 176.650 174.700 -0.064 0.000 1.039 11 T CA 0.719 62.778 62.100 -0.069 0.000 1.141 11 T CB -0.068 68.766 68.868 -0.056 0.000 0.869 11 T HN 0.278 nan 8.240 nan 0.000 0.437 12 R N 0.697 121.164 120.500 -0.055 0.000 2.113 12 R HA -0.078 4.262 4.340 -0.000 0.000 0.244 12 R C 2.416 178.684 176.300 -0.054 0.000 1.142 12 R CA 1.420 57.494 56.100 -0.045 0.000 0.953 12 R CB -0.786 29.494 30.300 -0.033 0.000 0.860 12 R HN 0.415 nan 8.270 nan 0.000 0.438 13 I N 0.239 120.768 120.570 -0.068 0.000 2.127 13 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 13 I C 2.889 178.956 176.117 -0.083 0.000 1.075 13 I CA 1.287 62.542 61.300 -0.075 0.000 1.334 13 I CB -0.411 37.532 38.000 -0.093 0.000 1.040 13 I HN 0.216 nan 8.210 nan 0.000 0.405 14 R N 1.201 121.645 120.500 -0.094 0.000 2.103 14 R HA -0.233 4.107 4.340 -0.000 0.000 0.234 14 R C 2.251 178.494 176.300 -0.094 0.000 1.132 14 R CA 2.376 58.413 56.100 -0.104 0.000 0.925 14 R CB -0.269 29.967 30.300 -0.106 0.000 0.842 14 R HN 0.353 nan 8.270 nan 0.000 0.430 15 N N 0.496 119.149 118.700 -0.078 0.000 2.002 15 N HA -0.250 4.490 4.740 -0.000 0.000 0.199 15 N C 1.751 177.220 175.510 -0.068 0.000 1.060 15 N CA 1.944 54.952 53.050 -0.070 0.000 0.867 15 N CB -1.001 37.454 38.487 -0.052 0.000 1.069 15 N HN 0.412 nan 8.380 nan 0.000 0.430 16 A N 0.409 123.201 122.820 -0.047 0.000 1.954 16 A HA -0.274 4.046 4.320 -0.000 0.000 0.222 16 A C 2.364 179.938 177.584 -0.016 0.000 1.199 16 A CA 3.245 55.268 52.037 -0.023 0.000 0.657 16 A CB -1.543 17.453 19.000 -0.007 0.000 0.823 16 A HN 0.664 nan 8.150 nan 0.000 0.463 17 T N -3.558 110.980 114.554 -0.027 0.000 2.951 17 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 17 T C 1.797 176.339 174.700 -0.265 0.000 1.073 17 T CA 1.278 63.388 62.100 0.017 0.000 1.134 17 T CB -0.228 68.623 68.868 -0.028 0.000 0.884 17 T HN 0.321 nan 8.240 nan 0.000 0.479 18 R N 1.350 121.702 120.500 -0.247 0.000 2.237 18 R HA 0.108 4.447 4.340 -0.000 0.000 0.219 18 R C 2.162 178.250 176.300 -0.353 0.000 1.080 18 R CA 0.900 56.815 56.100 -0.307 0.000 0.995 18 R CB -0.609 29.596 30.300 -0.158 0.000 0.875 18 R HN 0.627 nan 8.270 nan 0.000 0.462 19 V N -4.697 115.060 119.914 -0.261 0.000 3.380 19 V HA 0.245 4.365 4.120 -0.000 0.000 0.307 19 V C -0.484 175.614 176.094 0.006 0.000 1.434 19 V CA -0.671 61.583 62.300 -0.076 0.000 1.075 19 V CB -0.756 31.057 31.823 -0.016 0.000 0.954 19 V HN 0.354 nan 8.190 nan 0.000 0.444 20 Y N -0.397 119.839 120.300 -0.107 0.000 3.689 20 Y HA -0.193 4.357 4.550 -0.000 0.000 0.221 20 Y C 0.986 176.778 175.900 -0.180 0.000 1.247 20 Y CA 0.537 58.408 58.100 -0.382 0.000 1.671 20 Y CB -2.130 36.002 38.460 -0.547 0.000 1.521 20 Y HN 0.368 nan 8.280 nan 0.000 0.632 21 K N 0.920 121.376 120.400 0.094 0.000 2.286 21 K HA 0.015 4.335 4.320 -0.000 0.000 0.256 21 K C 1.466 178.183 176.600 0.196 0.000 0.999 21 K CA 0.256 56.604 56.287 0.102 0.000 0.908 21 K CB 0.618 33.157 32.500 0.065 0.000 0.981 21 K HN 0.621 nan 8.250 nan 0.000 0.500 22 E N 0.480 120.770 120.200 0.150 0.000 2.057 22 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 22 E C 0.549 177.245 176.600 0.161 0.000 0.969 22 E CA 0.526 57.052 56.400 0.210 0.000 0.812 22 E CB 0.328 30.131 29.700 0.172 0.000 0.777 22 E HN 0.627 nan 8.360 nan 0.000 0.455 23 S N -1.378 114.340 115.700 0.031 0.000 2.788 23 S HA 0.574 5.044 4.470 -0.000 0.000 0.291 23 S C -0.214 174.322 174.600 -0.106 0.000 1.061 23 S CA 0.054 58.150 58.200 -0.174 0.000 0.923 23 S CB 1.838 64.837 63.200 -0.335 0.000 1.339 23 S HN 0.128 nan 8.310 nan 0.000 0.591 24 T N 0.262 114.724 114.554 -0.153 0.000 3.542 24 T HA 0.307 4.657 4.350 -0.000 0.000 0.433 24 T C -2.701 171.959 174.700 -0.067 0.000 1.572 24 T CA -0.597 61.456 62.100 -0.079 0.000 1.107 24 T CB 0.478 69.317 68.868 -0.049 0.000 1.511 24 T HN 0.639 nan 8.240 nan 0.000 0.456 25 D N 1.854 122.244 120.400 -0.017 0.000 2.217 25 D HA 0.693 5.333 4.640 -0.000 0.000 0.248 25 D C 0.003 176.384 176.300 0.136 0.000 1.008 25 D CA -0.125 53.919 54.000 0.074 0.000 0.914 25 D CB 1.907 42.752 40.800 0.075 0.000 1.182 25 D HN 0.797 nan 8.370 nan 0.000 0.451 26 V N -1.222 118.797 119.914 0.175 0.000 2.932 26 V HA 0.611 4.731 4.120 -0.000 0.000 0.307 26 V C -3.038 173.011 176.094 -0.076 0.000 1.147 26 V CA -2.475 59.863 62.300 0.063 0.000 0.951 26 V CB 2.434 34.236 31.823 -0.034 0.000 1.031 26 V HN 0.258 nan 8.190 nan 0.000 0.426 27 P HA 0.315 nan 4.420 nan 0.000 0.265 27 P C -0.101 177.001 177.300 -0.330 0.000 1.193 27 P CA 0.668 63.396 63.100 -0.620 0.000 0.765 27 P CB 0.607 32.060 31.700 -0.412 0.000 0.823 28 A N 3.281 125.913 122.820 -0.313 0.000 2.351 28 A HA 0.608 4.928 4.320 -0.000 0.000 0.257 28 A C 0.113 177.635 177.584 -0.104 0.000 1.087 28 A CA 0.296 52.244 52.037 -0.148 0.000 0.798 28 A CB 0.015 18.968 19.000 -0.078 0.000 1.033 28 A HN 0.609 nan 8.150 nan 0.000 0.488 29 S N 1.057 116.721 115.700 -0.060 0.000 2.604 29 S HA 0.353 4.823 4.470 -0.000 0.000 0.296 29 S C 0.527 175.136 174.600 0.015 0.000 1.097 29 S CA -0.840 57.352 58.200 -0.014 0.000 0.883 29 S CB 0.837 64.037 63.200 0.001 0.000 1.081 29 S HN 0.711 nan 8.310 nan 0.000 0.448 30 R N 1.191 121.720 120.500 0.048 0.000 2.222 30 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 30 R C 1.722 178.090 176.300 0.113 0.000 1.112 30 R CA 2.323 58.467 56.100 0.074 0.000 0.897 30 R CB -1.581 28.768 30.300 0.082 0.000 0.882 30 R HN 0.729 nan 8.270 nan 0.000 0.429 31 F N 1.900 121.829 119.950 -0.034 0.000 2.085 31 F HA -0.282 4.244 4.527 -0.000 0.000 0.299 31 F C 2.234 177.998 175.800 -0.061 0.000 1.096 31 F CA 1.823 59.801 58.000 -0.038 0.000 1.227 31 F CB -0.416 38.566 39.000 -0.031 0.000 0.983 31 F HN 0.043 nan 8.300 nan 0.000 0.482 32 K N -0.209 120.100 120.400 -0.151 0.000 2.026 32 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 32 K C 2.120 178.547 176.600 -0.288 0.000 1.048 32 K CA 1.736 57.848 56.287 -0.293 0.000 0.929 32 K CB -0.410 31.972 32.500 -0.196 0.000 0.713 32 K HN 0.396 nan 8.250 nan 0.000 0.439 33 E N 1.000 121.077 120.200 -0.205 0.000 2.038 33 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 33 E C 1.845 178.322 176.600 -0.205 0.000 1.000 33 E CA 1.275 57.517 56.400 -0.262 0.000 0.803 33 E CB 0.153 29.805 29.700 -0.079 0.000 0.750 33 E HN 0.148 nan 8.360 nan 0.000 0.448 34 E N 0.416 120.571 120.200 -0.075 0.000 2.130 34 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 34 E C 2.181 178.739 176.600 -0.070 0.000 0.998 34 E CA 1.240 57.634 56.400 -0.010 0.000 0.806 34 E CB -0.216 29.548 29.700 0.105 0.000 0.738 34 E HN 0.523 nan 8.360 nan 0.000 0.459 35 I N 0.446 120.900 120.570 -0.194 0.000 2.286 35 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 35 I C 2.507 178.531 176.117 -0.155 0.000 1.104 35 I CA 0.609 61.789 61.300 -0.200 0.000 1.397 35 I CB -0.434 37.362 38.000 -0.339 0.000 1.072 35 I HN 0.041 nan 8.210 nan 0.000 0.417 36 L N 0.485 121.562 121.223 -0.243 0.000 2.043 36 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 36 L C 2.869 179.708 176.870 -0.052 0.000 1.075 36 L CA 1.436 56.129 54.840 -0.245 0.000 0.752 36 L CB -0.738 40.917 42.059 -0.673 0.000 0.891 36 L HN 0.234 nan 8.230 nan 0.000 0.432 37 R N -0.070 120.419 120.500 -0.018 0.000 2.115 37 R HA -0.238 4.102 4.340 -0.000 0.000 0.239 37 R C 2.211 178.568 176.300 0.095 0.000 1.133 37 R CA 2.043 58.210 56.100 0.112 0.000 0.935 37 R CB -0.608 29.748 30.300 0.092 0.000 0.853 37 R HN 0.241 nan 8.270 nan 0.000 0.433 38 I N 0.512 121.119 120.570 0.062 0.000 2.179 38 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 38 I C 2.274 178.469 176.117 0.130 0.000 1.088 38 I CA 0.892 62.242 61.300 0.083 0.000 1.357 38 I CB -0.568 37.472 38.000 0.067 0.000 1.051 38 I HN 0.105 nan 8.210 nan 0.000 0.409 39 L N 0.446 121.736 121.223 0.111 0.000 2.064 39 L HA -0.285 4.055 4.340 -0.000 0.000 0.216 39 L C 2.456 179.462 176.870 0.227 0.000 1.077 39 L CA 2.323 57.273 54.840 0.184 0.000 0.766 39 L CB -1.378 40.718 42.059 0.062 0.000 0.890 39 L HN 0.328 nan 8.230 nan 0.000 0.435 40 A N -1.276 121.641 122.820 0.162 0.000 1.843 40 A HA -0.167 4.153 4.320 -0.000 0.000 0.213 40 A C 2.471 180.107 177.584 0.087 0.000 1.202 40 A CA 1.174 53.297 52.037 0.143 0.000 0.607 40 A CB -0.580 18.529 19.000 0.182 0.000 0.847 40 A HN 0.368 nan 8.150 nan 0.000 0.445 41 R N -0.284 120.267 120.500 0.085 0.000 2.133 41 R HA -0.197 4.143 4.340 -0.000 0.000 0.247 41 R C 1.408 177.717 176.300 0.015 0.000 1.151 41 R CA 1.857 57.987 56.100 0.049 0.000 0.971 41 R CB -0.193 30.142 30.300 0.058 0.000 0.866 41 R HN 0.418 nan 8.270 nan 0.000 0.447 42 E N -0.758 119.460 120.200 0.030 0.000 2.427 42 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 42 E C 0.803 177.232 176.600 -0.285 0.000 1.028 42 E CA 0.935 57.299 56.400 -0.059 0.000 0.864 42 E CB 0.240 30.004 29.700 0.108 0.000 0.813 42 E HN 0.630 nan 8.360 nan 0.000 0.514 43 G N 0.853 109.544 108.800 -0.181 0.000 2.248 43 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.252 43 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.252 43 G C 0.271 174.983 174.900 -0.315 0.000 1.085 43 G CA 0.144 45.112 45.100 -0.220 0.000 0.845 43 G HN 0.229 nan 8.290 nan 0.000 0.494 44 F N -0.155 119.803 119.950 0.015 0.000 2.717 44 F HA 0.419 4.946 4.527 -0.000 0.000 0.297 44 F C 1.586 177.366 175.800 -0.034 0.000 1.113 44 F CA 0.384 58.380 58.000 -0.006 0.000 1.319 44 F CB 0.428 39.425 39.000 -0.006 0.000 1.097 44 F HN 0.460 nan 8.300 nan 0.000 0.595 45 I N -3.553 117.106 120.570 0.149 0.000 2.828 45 I HA 0.393 4.563 4.170 -0.000 0.000 0.302 45 I C 0.608 176.782 176.117 0.094 0.000 1.101 45 I CA -0.936 60.424 61.300 0.100 0.000 1.031 45 I CB 2.264 40.340 38.000 0.127 0.000 1.231 45 I HN -0.249 nan 8.210 nan 0.000 0.427 46 K N 2.460 122.922 120.400 0.103 0.000 2.442 46 K HA 0.238 4.558 4.320 -0.000 0.000 0.198 46 K C 0.720 177.381 176.600 0.102 0.000 1.044 46 K CA 0.916 57.256 56.287 0.087 0.000 0.948 46 K CB -0.125 32.433 32.500 0.096 0.000 0.762 46 K HN 1.003 nan 8.250 nan 0.000 0.472 47 G N -0.062 108.850 108.800 0.187 0.000 2.331 47 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.402 47 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.402 47 G C -1.786 173.349 174.900 0.392 0.000 1.275 47 G CA -0.554 44.676 45.100 0.216 0.000 1.003 47 G HN 0.189 nan 8.290 nan 0.000 0.500 48 Y N -1.067 119.362 120.300 0.215 0.000 2.689 48 Y HA 0.834 5.384 4.550 -0.000 0.000 0.333 48 Y C -0.836 175.184 175.900 0.201 0.000 1.208 48 Y CA -0.372 57.873 58.100 0.242 0.000 1.055 48 Y CB 1.303 39.826 38.460 0.104 0.000 1.304 48 Y HN 1.222 nan 8.280 nan 0.000 0.455 49 E N 0.804 121.066 120.200 0.103 0.000 2.392 49 E HA 0.547 4.897 4.350 -0.000 0.000 0.279 49 E C -1.734 174.985 176.600 0.199 0.000 0.964 49 E CA -1.389 54.992 56.400 -0.032 0.000 0.777 49 E CB 1.984 31.706 29.700 0.037 0.000 1.249 49 E HN 0.732 nan 8.360 nan 0.000 0.449 50 R N 0.675 121.269 120.500 0.156 0.000 2.543 50 R HA 0.551 4.891 4.340 -0.000 0.000 0.277 50 R C -0.753 175.626 176.300 0.131 0.000 1.074 50 R CA -0.374 55.828 56.100 0.169 0.000 1.076 50 R CB 1.159 31.539 30.300 0.133 0.000 0.993 50 R HN 0.342 nan 8.270 nan 0.000 0.459 51 V N 2.183 122.181 119.914 0.140 0.000 2.891 51 V HA 0.111 4.231 4.120 -0.000 0.000 0.304 51 V C -1.262 174.915 176.094 0.139 0.000 1.171 51 V CA -0.984 61.387 62.300 0.119 0.000 0.943 51 V CB 2.440 34.327 31.823 0.107 0.000 1.037 51 V HN 0.688 nan 8.190 nan 0.000 0.427 52 D N 2.568 123.030 120.400 0.104 0.000 2.249 52 D HA 0.566 5.206 4.640 -0.000 0.000 0.246 52 D C -0.537 175.805 176.300 0.069 0.000 1.114 52 D CA 0.151 54.219 54.000 0.114 0.000 0.854 52 D CB 1.908 42.757 40.800 0.081 0.000 1.132 52 D HN 0.251 nan 8.370 nan 0.000 0.461 53 V N 2.760 122.718 119.914 0.073 0.000 2.409 53 V HA 0.170 4.290 4.120 -0.000 0.000 0.291 53 V C 0.370 176.444 176.094 -0.033 0.000 1.020 53 V CA -0.790 61.458 62.300 -0.086 0.000 0.848 53 V CB 1.618 33.183 31.823 -0.431 0.000 0.990 53 V HN 0.710 nan 8.190 nan 0.000 0.430 54 D N 3.954 124.334 120.400 -0.033 0.000 2.882 54 D HA -0.205 4.435 4.640 -0.000 0.000 0.229 54 D C 1.235 177.555 176.300 0.032 0.000 1.167 54 D CA 2.299 56.296 54.000 -0.006 0.000 0.759 54 D CB -1.010 39.780 40.800 -0.017 0.000 1.088 54 D HN 1.462 nan 8.370 nan 0.000 0.425 55 G N -1.473 107.354 108.800 0.045 0.000 2.234 55 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.235 55 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.235 55 G C 0.251 175.202 174.900 0.084 0.000 0.997 55 G CA 0.422 45.555 45.100 0.056 0.000 0.623 55 G HN 0.523 nan 8.290 nan 0.000 0.514 56 K N 1.741 122.225 120.400 0.139 0.000 2.207 56 K HA 0.584 4.904 4.320 -0.000 0.000 0.255 56 K C -2.400 174.357 176.600 0.261 0.000 0.941 56 K CA -2.276 54.115 56.287 0.174 0.000 0.825 56 K CB 2.112 34.728 32.500 0.193 0.000 1.119 56 K HN 0.034 nan 8.250 nan 0.000 0.430 57 P HA -0.056 nan 4.420 nan 0.000 0.264 57 P C -1.025 176.272 177.300 -0.006 0.000 1.236 57 P CA 0.384 63.540 63.100 0.093 0.000 0.811 57 P CB 0.172 31.886 31.700 0.024 0.000 0.840 58 Y N 2.883 123.197 120.300 0.023 0.000 2.782 58 Y HA 0.584 5.133 4.550 -0.000 0.000 0.329 58 Y C 0.750 176.670 175.900 0.034 0.000 1.192 58 Y CA -0.986 57.123 58.100 0.015 0.000 1.216 58 Y CB 1.039 39.502 38.460 0.004 0.000 1.447 58 Y HN 0.106 nan 8.280 nan 0.000 0.616 59 L N 2.079 123.414 121.223 0.187 0.000 2.573 59 L HA 0.380 4.720 4.340 -0.000 0.000 0.260 59 L C -0.825 176.121 176.870 0.126 0.000 0.997 59 L CA -0.690 54.243 54.840 0.156 0.000 0.890 59 L CB 1.016 43.110 42.059 0.059 0.000 1.179 59 L HN 0.383 nan 8.230 nan 0.000 0.439 60 R N 1.747 122.312 120.500 0.107 0.000 2.538 60 R HA 0.257 4.596 4.340 -0.000 0.000 0.282 60 R C -0.586 175.668 176.300 -0.077 0.000 1.009 60 R CA -0.086 55.968 56.100 -0.077 0.000 1.063 60 R CB 1.121 31.310 30.300 -0.186 0.000 0.945 60 R HN 0.221 nan 8.270 nan 0.000 0.414 61 V N 5.704 125.506 119.914 -0.186 0.000 2.409 61 V HA 0.230 4.350 4.120 -0.000 0.000 0.291 61 V C -0.776 175.193 176.094 -0.209 0.000 1.020 61 V CA -0.764 61.500 62.300 -0.061 0.000 0.848 61 V CB 1.212 33.018 31.823 -0.029 0.000 0.990 61 V HN 0.536 nan 8.190 nan 0.000 0.430 62 Y N 5.083 125.441 120.300 0.097 0.000 2.383 62 Y HA 0.462 5.012 4.550 -0.000 0.000 0.344 62 Y C 0.238 176.162 175.900 0.039 0.000 0.986 62 Y CA -0.817 57.325 58.100 0.071 0.000 1.175 62 Y CB 0.833 39.330 38.460 0.062 0.000 1.152 62 Y HN 0.340 nan 8.280 nan 0.000 0.511 63 L N 3.515 124.808 121.223 0.117 0.000 2.439 63 L HA 0.421 4.761 4.340 -0.000 0.000 0.261 63 L C -0.019 176.780 176.870 -0.119 0.000 1.153 63 L CA -0.743 54.064 54.840 -0.055 0.000 0.808 63 L CB 0.968 42.951 42.059 -0.126 0.000 1.126 63 L HN 0.581 nan 8.230 nan 0.000 0.460 64 K N 0.868 121.051 120.400 -0.361 0.000 2.378 64 K HA 0.566 4.886 4.320 -0.000 0.000 0.252 64 K C -1.595 174.695 176.600 -0.517 0.000 0.931 64 K CA -0.478 55.660 56.287 -0.248 0.000 0.794 64 K CB 1.640 34.099 32.500 -0.069 0.000 1.181 64 K HN 0.332 nan 8.250 nan 0.000 0.425 65 Y N 0.164 120.524 120.300 0.100 0.000 2.693 65 Y HA 0.531 5.081 4.550 -0.000 0.000 0.331 65 Y C 0.983 176.929 175.900 0.077 0.000 1.092 65 Y CA -0.705 57.461 58.100 0.109 0.000 1.131 65 Y CB 1.271 39.843 38.460 0.188 0.000 1.318 65 Y HN 0.717 nan 8.280 nan 0.000 0.510 66 G N 0.257 109.199 108.800 0.238 0.000 2.504 66 G HA2 0.502 4.462 3.960 -0.000 0.000 0.257 66 G HA3 0.502 4.462 3.960 -0.000 0.000 0.257 66 G C -2.555 172.414 174.900 0.115 0.000 1.451 66 G CA -1.155 44.028 45.100 0.139 0.000 1.059 66 G HN 0.414 nan 8.290 nan 0.000 0.550 67 P HA 0.346 nan 4.420 nan 0.000 0.285 67 P C -0.649 176.657 177.300 0.010 0.000 1.280 67 P CA -0.832 62.291 63.100 0.038 0.000 0.862 67 P CB 1.782 33.502 31.700 0.032 0.000 1.153 68 R N 1.217 121.706 120.500 -0.018 0.000 2.698 68 R HA 0.083 4.423 4.340 -0.000 0.000 0.266 68 R C 0.286 176.572 176.300 -0.023 0.000 1.026 68 R CA 0.383 56.456 56.100 -0.045 0.000 1.102 68 R CB 0.336 30.605 30.300 -0.051 0.000 0.978 68 R HN 0.458 nan 8.270 nan 0.000 0.436 69 R N 2.110 122.593 120.500 -0.028 0.000 2.787 69 R HA 0.246 4.586 4.340 -0.000 0.000 0.271 69 R C -0.376 175.918 176.300 -0.011 0.000 0.993 69 R CA -1.110 54.984 56.100 -0.009 0.000 0.993 69 R CB 1.227 31.529 30.300 0.003 0.000 1.155 69 R HN 0.539 nan 8.270 nan 0.000 0.486 70 Q N 0.323 120.122 119.800 -0.001 0.000 2.414 70 Q HA 0.322 4.662 4.340 -0.000 0.000 0.206 70 Q C 0.860 176.859 176.000 -0.001 0.000 1.058 70 Q CA 0.415 56.217 55.803 -0.002 0.000 1.025 70 Q CB 0.635 29.375 28.738 0.002 0.000 1.196 70 Q HN 0.847 nan 8.270 nan 0.000 0.586 71 G N 0.895 109.694 108.800 -0.002 0.000 2.645 71 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.246 71 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.246 71 G C -2.265 172.632 174.900 -0.005 0.000 1.322 71 G CA -0.296 44.804 45.100 -0.000 0.000 0.898 71 G HN 0.598 nan 8.290 nan 0.000 0.573 72 P HA 0.433 nan 4.420 nan 0.000 0.278 72 P C -0.229 177.067 177.300 -0.007 0.000 1.266 72 P CA 0.658 63.755 63.100 -0.006 0.000 0.807 72 P CB 0.769 32.468 31.700 -0.002 0.000 1.094 73 D N 0.745 121.137 120.400 -0.013 0.000 3.278 73 D HA -0.112 4.528 4.640 -0.000 0.000 0.233 73 D C -1.410 174.874 176.300 -0.027 0.000 1.149 73 D CA 0.120 54.110 54.000 -0.016 0.000 0.957 73 D CB -0.633 40.169 40.800 0.004 0.000 0.913 73 D HN 0.296 nan 8.370 nan 0.000 0.409 74 P HA -0.041 nan 4.420 nan 0.000 0.245 74 P C 0.259 177.491 177.300 -0.113 0.000 1.212 74 P CA -0.018 63.043 63.100 -0.065 0.000 0.774 74 P CB 0.168 31.827 31.700 -0.068 0.000 0.999 75 R N 1.537 121.951 120.500 -0.144 0.000 2.502 75 R HA 0.119 4.459 4.340 -0.000 0.000 0.292 75 R C -1.970 174.239 176.300 -0.152 0.000 0.998 75 R CA -1.304 54.621 56.100 -0.292 0.000 1.056 75 R CB -0.683 29.454 30.300 -0.271 0.000 0.939 75 R HN 0.182 nan 8.270 nan 0.000 0.411 76 P HA -0.156 nan 4.420 nan 0.000 0.270 76 P C -0.309 177.080 177.300 0.148 0.000 1.216 76 P CA 0.075 63.180 63.100 0.009 0.000 0.788 76 P CB 0.508 32.235 31.700 0.046 0.000 0.883 77 E N 0.891 121.170 120.200 0.131 0.000 2.376 77 E HA 0.045 4.395 4.350 -0.000 0.000 0.254 77 E C -0.448 176.221 176.600 0.114 0.000 1.213 77 E CA -0.439 56.023 56.400 0.103 0.000 0.945 77 E CB 0.360 30.111 29.700 0.085 0.000 1.057 77 E HN 0.266 nan 8.360 nan 0.000 0.479 78 Q N 1.358 121.102 119.800 -0.092 0.000 2.293 78 Q HA 0.172 4.512 4.340 -0.000 0.000 0.261 78 Q C 0.647 176.464 176.000 -0.306 0.000 0.960 78 Q CA -0.366 55.355 55.803 -0.137 0.000 0.882 78 Q CB 2.093 30.711 28.738 -0.200 0.000 1.275 78 Q HN 0.568 nan 8.270 nan 0.000 0.445 79 V N 2.548 122.410 119.914 -0.086 0.000 2.307 79 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 79 V C 1.217 177.447 176.094 0.227 0.000 1.045 79 V CA 1.393 63.733 62.300 0.066 0.000 1.024 79 V CB 0.031 31.882 31.823 0.046 0.000 0.651 79 V HN 0.647 nan 8.190 nan 0.000 0.449 80 I N 0.358 120.980 120.570 0.088 0.000 2.206 80 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 80 I C 1.307 177.403 176.117 -0.035 0.000 1.156 80 I CA -0.138 61.197 61.300 0.058 0.000 1.356 80 I CB 0.136 38.085 38.000 -0.084 0.000 1.494 80 I HN 0.351 nan 8.210 nan 0.000 0.601 81 H N 1.999 121.046 119.070 -0.037 0.000 2.319 81 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 81 H C 0.763 175.889 175.328 -0.336 0.000 1.092 81 H CA 1.424 57.398 56.048 -0.123 0.000 1.302 81 H CB -0.111 29.627 29.762 -0.039 0.000 1.373 81 H HN 0.559 nan 8.280 nan 0.000 0.497 82 H N -1.263 117.472 119.070 -0.558 0.000 2.806 82 H HA 0.492 5.048 4.556 -0.000 0.000 0.367 82 H C -1.421 173.547 175.328 -0.600 0.000 1.136 82 H CA -1.070 54.487 56.048 -0.819 0.000 1.178 82 H CB 1.730 30.378 29.762 -1.857 0.000 1.718 82 H HN 0.166 nan 8.280 nan 0.000 0.540 83 I N 5.540 126.146 120.570 0.060 0.000 2.608 83 I HA 0.299 4.468 4.170 -0.000 0.000 0.280 83 I C -1.982 174.152 176.117 0.028 0.000 1.186 83 I CA -0.372 60.884 61.300 -0.073 0.000 1.081 83 I CB 0.733 38.621 38.000 -0.186 0.000 1.272 83 I HN 0.635 nan 8.210 nan 0.000 0.460 84 R N 6.933 127.479 120.500 0.076 0.000 2.628 84 R HA 0.540 4.880 4.340 -0.000 0.000 0.288 84 R C -0.756 175.552 176.300 0.013 0.000 0.980 84 R CA -0.815 55.323 56.100 0.063 0.000 0.891 84 R CB 2.136 32.554 30.300 0.196 0.000 1.188 84 R HN 0.646 nan 8.270 nan 0.000 0.450 85 R N 3.336 123.828 120.500 -0.013 0.000 2.679 85 R HA 0.112 4.452 4.340 -0.000 0.000 0.268 85 R C 0.501 176.798 176.300 -0.005 0.000 1.044 85 R CA 0.488 56.577 56.100 -0.019 0.000 1.105 85 R CB 0.697 30.982 30.300 -0.026 0.000 0.989 85 R HN 0.618 nan 8.270 nan 0.000 0.447 86 I N -0.253 120.311 120.570 -0.010 0.000 4.083 86 I HA -0.029 4.141 4.170 -0.000 0.000 0.240 86 I C 0.866 176.963 176.117 -0.034 0.000 1.088 86 I CA 0.009 61.302 61.300 -0.012 0.000 1.651 86 I CB -0.182 37.813 38.000 -0.007 0.000 1.573 86 I HN 0.462 nan 8.210 nan 0.000 0.451 87 S N 1.467 117.137 115.700 -0.049 0.000 2.568 87 S HA 0.206 4.676 4.470 -0.000 0.000 0.282 87 S C -0.584 173.984 174.600 -0.053 0.000 1.338 87 S CA 0.176 58.323 58.200 -0.089 0.000 1.045 87 S CB 0.049 63.173 63.200 -0.125 0.000 0.873 87 S HN 0.201 nan 8.310 nan 0.000 0.516 88 K N 2.849 123.212 120.400 -0.061 0.000 2.556 88 K HA 0.472 4.792 4.320 -0.000 0.000 0.274 88 K C -2.953 173.627 176.600 -0.034 0.000 0.966 88 K CA -2.057 54.211 56.287 -0.033 0.000 0.865 88 K CB 1.517 34.000 32.500 -0.027 0.000 1.444 88 K HN 0.365 nan 8.250 nan 0.000 0.433 89 P HA -0.060 nan 4.420 nan 0.000 0.270 89 P C 0.308 177.598 177.300 -0.016 0.000 1.223 89 P CA 0.608 63.701 63.100 -0.011 0.000 0.785 89 P CB 0.276 31.975 31.700 -0.002 0.000 0.923 90 G N 1.436 110.229 108.800 -0.012 0.000 2.338 90 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.296 90 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.296 90 G C 0.316 175.203 174.900 -0.022 0.000 1.040 90 G CA 0.279 45.371 45.100 -0.012 0.000 1.004 90 G HN 0.774 nan 8.290 nan 0.000 0.509 91 R N -1.589 118.890 120.500 -0.035 0.000 2.037 91 R HA -0.059 4.281 4.340 -0.000 0.000 0.198 91 R C 0.009 176.247 176.300 -0.102 0.000 0.921 91 R CA -0.519 55.548 56.100 -0.055 0.000 0.729 91 R CB -0.747 29.527 30.300 -0.042 0.000 1.519 91 R HN 0.373 nan 8.270 nan 0.000 0.292 92 R N 0.352 120.763 120.500 -0.150 0.000 2.539 92 R HA 0.428 4.768 4.340 -0.000 0.000 0.275 92 R C 0.099 176.112 176.300 -0.478 0.000 1.077 92 R CA -0.325 55.586 56.100 -0.315 0.000 1.097 92 R CB 0.921 31.023 30.300 -0.330 0.000 1.018 92 R HN 0.112 nan 8.270 nan 0.000 0.483 93 V N 4.794 124.370 119.914 -0.565 0.000 2.444 93 V HA 0.413 4.533 4.120 -0.000 0.000 0.294 93 V C -0.844 174.955 176.094 -0.492 0.000 1.022 93 V CA -0.779 61.264 62.300 -0.428 0.000 0.850 93 V CB 1.113 32.827 31.823 -0.182 0.000 0.992 93 V HN 0.587 nan 8.190 nan 0.000 0.426 94 Y N 3.433 123.738 120.300 0.010 0.000 2.524 94 Y HA 0.849 5.399 4.550 -0.000 0.000 0.344 94 Y C 0.041 175.946 175.900 0.008 0.000 1.012 94 Y CA -1.307 56.798 58.100 0.008 0.000 1.068 94 Y CB 2.450 40.912 38.460 0.003 0.000 1.249 94 Y HN 0.542 nan 8.280 nan 0.000 0.468 95 V N -1.119 118.902 119.914 0.178 0.000 3.012 95 V HA 0.939 5.059 4.120 -0.000 0.000 0.307 95 V C -0.262 175.876 176.094 0.073 0.000 1.166 95 V CA -0.897 61.462 62.300 0.098 0.000 0.974 95 V CB 1.321 33.182 31.823 0.063 0.000 1.040 95 V HN 0.937 nan 8.190 nan 0.000 0.428 96 G N 0.489 109.319 108.800 0.049 0.000 2.537 96 G HA2 0.437 4.397 3.960 -0.000 0.000 0.273 96 G HA3 0.437 4.397 3.960 -0.000 0.000 0.273 96 G C 0.760 175.677 174.900 0.029 0.000 1.189 96 G CA 0.040 45.160 45.100 0.032 0.000 0.881 96 G HN 1.488 nan 8.290 nan 0.000 0.535 97 V N 0.401 120.328 119.914 0.022 0.000 2.546 97 V HA -0.185 3.935 4.120 -0.000 0.000 0.254 97 V C 2.651 178.755 176.094 0.017 0.000 1.076 97 V CA 2.584 64.897 62.300 0.020 0.000 1.087 97 V CB -0.550 31.282 31.823 0.015 0.000 0.674 97 V HN 0.817 nan 8.190 nan 0.000 0.470 98 K N -0.207 120.202 120.400 0.016 0.000 2.148 98 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 98 K C 1.728 178.337 176.600 0.014 0.000 1.050 98 K CA 1.840 58.135 56.287 0.013 0.000 0.942 98 K CB -0.152 32.355 32.500 0.012 0.000 0.724 98 K HN 0.582 nan 8.250 nan 0.000 0.446 99 E N 0.716 120.927 120.200 0.020 0.000 2.474 99 E HA 0.124 4.474 4.350 -0.000 0.000 0.195 99 E C -0.078 176.536 176.600 0.022 0.000 1.039 99 E CA -0.277 56.136 56.400 0.021 0.000 0.881 99 E CB 0.236 29.952 29.700 0.027 0.000 0.970 99 E HN 0.203 nan 8.360 nan 0.000 0.486 100 I N 4.862 125.446 120.570 0.023 0.000 2.828 100 I HA -0.040 4.130 4.170 -0.000 0.000 0.292 100 I C -1.671 174.456 176.117 0.016 0.000 1.206 100 I CA -1.046 60.269 61.300 0.024 0.000 1.420 100 I CB -0.101 37.913 38.000 0.024 0.000 1.368 100 I HN -0.073 nan 8.210 nan 0.000 0.556 101 P HA 0.165 nan 4.420 nan 0.000 0.274 101 P C -0.823 176.478 177.300 0.002 0.000 1.246 101 P CA -0.584 62.520 63.100 0.007 0.000 0.795 101 P CB 0.830 32.535 31.700 0.009 0.000 1.006 102 R N 1.143 121.637 120.500 -0.010 0.000 2.310 102 R HA 0.347 4.687 4.340 -0.000 0.000 0.316 102 R C -0.823 175.451 176.300 -0.044 0.000 1.004 102 R CA -0.651 55.438 56.100 -0.020 0.000 0.900 102 R CB 0.545 30.832 30.300 -0.022 0.000 1.152 102 R HN 0.216 nan 8.270 nan 0.000 0.513 103 V N 6.636 126.525 119.914 -0.041 0.000 2.400 103 V HA 0.076 4.196 4.120 -0.000 0.000 0.263 103 V C 0.334 176.324 176.094 -0.175 0.000 1.026 103 V CA -0.124 62.124 62.300 -0.086 0.000 1.077 103 V CB 0.101 31.913 31.823 -0.017 0.000 1.054 103 V HN 0.822 nan 8.190 nan 0.000 0.477 104 R N 3.894 124.230 120.500 -0.273 0.000 3.076 104 R HA -0.160 4.180 4.340 -0.000 0.000 0.261 104 R C 0.733 176.916 176.300 -0.195 0.000 0.930 104 R CA 0.077 55.974 56.100 -0.339 0.000 0.649 104 R CB -1.324 28.668 30.300 -0.515 0.000 1.350 104 R HN 0.794 nan 8.270 nan 0.000 0.453 105 R N -0.372 120.044 120.500 -0.139 0.000 3.538 105 R HA -0.292 4.048 4.340 -0.000 0.000 0.252 105 R C 1.466 177.723 176.300 -0.072 0.000 1.050 105 R CA 2.393 58.438 56.100 -0.091 0.000 0.699 105 R CB -1.892 28.356 30.300 -0.088 0.000 1.066 105 R HN 1.143 nan 8.270 nan 0.000 0.477 106 G N -2.072 106.686 108.800 -0.069 0.000 2.254 106 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.225 106 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.225 106 G C 0.732 175.615 174.900 -0.029 0.000 1.003 106 G CA 0.078 45.155 45.100 -0.038 0.000 0.622 106 G HN 0.330 nan 8.290 nan 0.000 0.507 107 L N 1.181 122.369 121.223 -0.057 0.000 2.633 107 L HA 0.372 4.712 4.340 -0.000 0.000 0.235 107 L C 1.597 178.488 176.870 0.036 0.000 1.163 107 L CA 0.861 55.683 54.840 -0.030 0.000 0.859 107 L CB -0.779 41.237 42.059 -0.072 0.000 0.973 107 L HN 0.496 nan 8.230 nan 0.000 0.451 108 G N 0.268 109.088 108.800 0.033 0.000 3.176 108 G HA2 0.736 4.696 3.960 -0.000 0.000 0.272 108 G HA3 0.736 4.696 3.960 -0.000 0.000 0.272 108 G C -0.950 174.044 174.900 0.155 0.000 1.349 108 G CA -0.485 44.711 45.100 0.162 0.000 0.953 108 G HN 0.058 nan 8.290 nan 0.000 0.559 109 I N -4.165 116.513 120.570 0.179 0.000 3.354 109 I HA 0.910 5.080 4.170 -0.000 0.000 0.316 109 I C -0.943 175.211 176.117 0.062 0.000 1.182 109 I CA -1.656 59.719 61.300 0.125 0.000 0.942 109 I CB 2.380 40.495 38.000 0.192 0.000 1.299 109 I HN 0.922 nan 8.210 nan 0.000 0.473 110 A N 3.165 126.013 122.820 0.048 0.000 2.547 110 A HA 0.661 4.981 4.320 -0.000 0.000 0.279 110 A C -0.967 176.635 177.584 0.030 0.000 1.088 110 A CA -0.336 51.715 52.037 0.023 0.000 0.796 110 A CB 0.573 19.587 19.000 0.023 0.000 1.308 110 A HN 0.641 nan 8.150 nan 0.000 0.415 111 I N 3.679 124.259 120.570 0.016 0.000 2.441 111 I HA 0.436 4.606 4.170 -0.000 0.000 0.287 111 I C -0.163 175.981 176.117 0.044 0.000 1.049 111 I CA -0.134 61.182 61.300 0.027 0.000 1.381 111 I CB 0.914 38.912 38.000 -0.005 0.000 1.409 111 I HN 0.663 nan 8.210 nan 0.000 0.523 112 L N 2.938 124.202 121.223 0.068 0.000 2.434 112 L HA 0.639 4.979 4.340 -0.000 0.000 0.260 112 L C -0.531 176.409 176.870 0.117 0.000 0.983 112 L CA -0.685 54.210 54.840 0.091 0.000 0.820 112 L CB 1.923 44.027 42.059 0.076 0.000 1.361 112 L HN 0.399 nan 8.230 nan 0.000 0.410 113 S N 1.095 116.883 115.700 0.148 0.000 2.499 113 S HA 0.766 5.236 4.470 -0.000 0.000 0.279 113 S C -0.096 174.552 174.600 0.080 0.000 1.219 113 S CA 0.231 58.512 58.200 0.134 0.000 1.062 113 S CB 0.769 64.044 63.200 0.125 0.000 0.978 113 S HN 0.951 nan 8.310 nan 0.000 0.489 114 T N 0.607 115.193 114.554 0.053 0.000 2.864 114 T HA 0.443 4.793 4.350 -0.000 0.000 0.289 114 T C 1.161 175.865 174.700 0.006 0.000 1.082 114 T CA -0.125 61.992 62.100 0.029 0.000 1.009 114 T CB 0.944 69.831 68.868 0.032 0.000 1.234 114 T HN 0.614 nan 8.240 nan 0.000 0.526 115 S N -0.469 115.226 115.700 -0.007 0.000 2.507 115 S HA 0.017 4.487 4.470 -0.000 0.000 0.235 115 S C 1.186 175.783 174.600 -0.005 0.000 0.988 115 S CA 0.353 58.543 58.200 -0.017 0.000 0.944 115 S CB -0.560 62.625 63.200 -0.025 0.000 0.762 115 S HN 0.719 nan 8.310 nan 0.000 0.526 116 K N 1.185 121.589 120.400 0.006 0.000 2.397 116 K HA 0.404 4.724 4.320 -0.000 0.000 0.202 116 K C 0.753 177.366 176.600 0.022 0.000 1.022 116 K CA 0.249 56.543 56.287 0.012 0.000 1.141 116 K CB 0.460 32.968 32.500 0.014 0.000 0.857 116 K HN 0.532 nan 8.250 nan 0.000 0.514 117 G N 0.243 109.059 108.800 0.025 0.000 2.483 117 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.521 117 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.521 117 G C -1.103 173.837 174.900 0.067 0.000 1.278 117 G CA -1.046 44.080 45.100 0.043 0.000 0.965 117 G HN -0.078 nan 8.290 nan 0.000 0.504 118 V N 1.469 121.440 119.914 0.095 0.000 2.385 118 V HA 0.645 4.765 4.120 -0.000 0.000 0.269 118 V C 0.726 176.871 176.094 0.085 0.000 1.043 118 V CA 0.401 62.775 62.300 0.123 0.000 0.906 118 V CB 0.089 32.017 31.823 0.177 0.000 0.995 118 V HN 0.993 nan 8.190 nan 0.000 0.467 119 L N 2.647 123.916 121.223 0.075 0.000 2.479 119 L HA 0.803 5.143 4.340 -0.000 0.000 0.255 119 L C 0.271 177.176 176.870 0.058 0.000 1.026 119 L CA -0.965 53.911 54.840 0.061 0.000 0.842 119 L CB 1.970 44.059 42.059 0.051 0.000 1.444 119 L HN 0.539 nan 8.230 nan 0.000 0.409 120 T N -3.120 111.467 114.554 0.057 0.000 2.667 120 T HA 0.056 4.406 4.350 -0.000 0.000 0.305 120 T C 0.799 175.528 174.700 0.048 0.000 1.022 120 T CA 0.391 62.526 62.100 0.058 0.000 0.995 120 T CB 0.382 69.289 68.868 0.066 0.000 1.026 120 T HN 0.846 nan 8.240 nan 0.000 0.527 121 D N 0.152 120.579 120.400 0.045 0.000 2.178 121 D HA -0.131 4.509 4.640 -0.000 0.000 0.202 121 D C 2.020 178.339 176.300 0.031 0.000 0.974 121 D CA 0.884 54.905 54.000 0.036 0.000 0.841 121 D CB -0.271 40.548 40.800 0.031 0.000 0.953 121 D HN 0.570 nan 8.370 nan 0.000 0.478 122 R N 0.648 121.167 120.500 0.032 0.000 2.073 122 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 122 R C 2.378 178.693 176.300 0.026 0.000 1.120 122 R CA 1.110 57.226 56.100 0.026 0.000 0.967 122 R CB -0.096 30.219 30.300 0.024 0.000 0.862 122 R HN 0.369 nan 8.270 nan 0.000 0.436 123 E N 0.583 120.802 120.200 0.031 0.000 2.110 123 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 123 E C 1.983 178.600 176.600 0.028 0.000 0.988 123 E CA 1.159 57.576 56.400 0.030 0.000 0.804 123 E CB -0.087 29.634 29.700 0.036 0.000 0.745 123 E HN 0.330 nan 8.360 nan 0.000 0.458 124 A N 1.624 124.463 122.820 0.031 0.000 1.872 124 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 124 A C 2.141 179.739 177.584 0.024 0.000 1.187 124 A CA 1.288 53.343 52.037 0.030 0.000 0.614 124 A CB -0.390 18.631 19.000 0.036 0.000 0.826 124 A HN 0.049 nan 8.150 nan 0.000 0.442 125 R N -0.180 120.333 120.500 0.022 0.000 2.120 125 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 125 R C 2.203 178.512 176.300 0.015 0.000 1.123 125 R CA 1.772 57.883 56.100 0.017 0.000 0.975 125 R CB -0.187 30.122 30.300 0.015 0.000 0.866 125 R HN 0.596 nan 8.270 nan 0.000 0.446 126 K N 0.501 120.910 120.400 0.016 0.000 1.965 126 K HA -0.095 4.225 4.320 -0.000 0.000 0.214 126 K C 1.688 178.296 176.600 0.013 0.000 1.046 126 K CA 1.411 57.706 56.287 0.014 0.000 0.944 126 K CB -0.137 32.372 32.500 0.015 0.000 0.726 126 K HN 0.171 nan 8.250 nan 0.000 0.441 127 L N 0.780 122.012 121.223 0.015 0.000 2.633 127 L HA 0.029 4.369 4.340 -0.000 0.000 0.235 127 L C 0.913 177.790 176.870 0.012 0.000 1.163 127 L CA 0.757 55.605 54.840 0.013 0.000 0.859 127 L CB -1.238 40.830 42.059 0.015 0.000 0.973 127 L HN 0.689 nan 8.230 nan 0.000 0.451 128 G N 1.592 110.399 108.800 0.012 0.000 2.338 128 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.296 128 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.296 128 G C 0.094 175.000 174.900 0.011 0.000 1.040 128 G CA 0.484 45.590 45.100 0.011 0.000 1.004 128 G HN 0.398 nan 8.290 nan 0.000 0.509 129 V N -2.933 116.990 119.914 0.015 0.000 3.141 129 V HA 1.090 5.210 4.120 -0.000 0.000 0.312 129 V C 0.599 176.706 176.094 0.021 0.000 1.157 129 V CA -0.032 62.276 62.300 0.014 0.000 1.041 129 V CB 1.973 33.804 31.823 0.013 0.000 1.071 129 V HN 1.368 nan 8.190 nan 0.000 0.441 130 G N -1.155 107.659 108.800 0.022 0.000 3.176 130 G HA2 0.989 4.949 3.960 -0.000 0.000 0.272 130 G HA3 0.989 4.949 3.960 -0.000 0.000 0.272 130 G C -0.196 174.730 174.900 0.043 0.000 1.349 130 G CA -0.359 44.762 45.100 0.036 0.000 0.953 130 G HN 1.951 nan 8.290 nan 0.000 0.559 131 G N -1.529 107.315 108.800 0.074 0.000 2.344 131 G HA2 0.348 4.308 3.960 -0.000 0.000 0.282 131 G HA3 0.348 4.308 3.960 -0.000 0.000 0.282 131 G C -1.336 173.694 174.900 0.216 0.000 1.281 131 G CA -0.520 44.641 45.100 0.103 0.000 0.877 131 G HN 0.652 nan 8.290 nan 0.000 0.494 132 E N 0.399 120.779 120.200 0.300 0.000 2.220 132 E HA 0.242 4.592 4.350 -0.000 0.000 0.272 132 E C 0.166 176.843 176.600 0.128 0.000 1.099 132 E CA -0.398 56.195 56.400 0.321 0.000 0.907 132 E CB 0.481 30.370 29.700 0.315 0.000 1.022 132 E HN 0.465 nan 8.360 nan 0.000 0.428 133 L N 6.603 127.863 121.223 0.062 0.000 2.530 133 L HA 0.048 4.388 4.340 -0.000 0.000 0.273 133 L C 0.845 177.731 176.870 0.027 0.000 1.141 133 L CA -0.105 54.759 54.840 0.040 0.000 0.905 133 L CB 0.349 42.418 42.059 0.017 0.000 1.202 133 L HN 0.788 nan 8.230 nan 0.000 0.473 134 I N 4.572 125.174 120.570 0.053 0.000 2.235 134 I HA -0.069 4.101 4.170 -0.000 0.000 0.241 134 I C 0.774 176.895 176.117 0.007 0.000 1.085 134 I CA 0.844 62.175 61.300 0.051 0.000 1.378 134 I CB 0.096 38.149 38.000 0.088 0.000 1.076 134 I HN 0.787 nan 8.210 nan 0.000 0.415 135 C N -1.662 117.634 119.300 -0.006 0.000 3.231 135 C HA 0.464 4.924 4.460 -0.000 0.000 0.343 135 C C -0.739 174.229 174.990 -0.037 0.000 1.349 135 C CA -1.173 57.829 59.018 -0.027 0.000 1.209 135 C CB 1.092 28.799 27.740 -0.056 0.000 1.475 135 C HN 0.266 nan 8.230 nan 0.000 0.460 136 E N 0.082 120.249 120.200 -0.054 0.000 2.284 136 E HA 0.849 5.199 4.350 -0.000 0.000 0.255 136 E C -1.164 175.327 176.600 -0.182 0.000 1.052 136 E CA -0.808 55.544 56.400 -0.080 0.000 0.904 136 E CB 1.935 31.582 29.700 -0.088 0.000 1.217 136 E HN 0.704 nan 8.360 nan 0.000 0.438 137 V N 1.143 120.931 119.914 -0.211 0.000 2.881 137 V HA 0.264 4.384 4.120 -0.000 0.000 0.275 137 V C -1.382 174.616 176.094 -0.161 0.000 1.518 137 V CA -0.932 61.139 62.300 -0.382 0.000 0.936 137 V CB 0.992 32.481 31.823 -0.557 0.000 1.165 137 V HN 0.813 nan 8.190 nan 0.000 0.447 138 W N 0.000 121.121 121.300 -0.298 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.321 57.345 -0.040 0.000 1.226 138 W CB 0.000 29.406 29.460 -0.090 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535