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 1yup_1_B DATA FIRST_RESID 3 DATA SEQUENCE VTQTMKDLDV QKVAGTWYSL AMAASDISLL DAQSAPLRVY VEELKPTPGG DATA SEQUENCE DLEILLQKWE NGKcAQKKII AEKTEIPAVF KIDALNENKV LVLDTDYKKY DATA SEQUENCE LLFcMENSAE PEQSLAcQCL VRTPEVDDEA MEKFDKALKA LPMHIRLSFN DATA SEQUENCE PTQLEEQc 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.080 176.094 -0.023 0.000 1.182 3 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 T N 2.413 116.950 114.554 -0.029 0.000 2.909 4 T HA 0.844 5.171 4.350 -0.039 0.000 0.286 4 T C -0.076 174.617 174.700 -0.012 0.000 1.002 4 T CA -0.246 61.838 62.100 -0.026 0.000 1.074 4 T CB 0.810 69.651 68.868 -0.045 0.000 0.984 4 T HN 1.002 nan 8.240 nan 0.000 0.495 5 Q N 0.317 120.118 119.800 0.001 0.000 2.534 5 Q HA 0.508 4.825 4.340 -0.039 0.000 0.290 5 Q C -1.110 174.904 176.000 0.024 0.000 0.991 5 Q CA -1.004 54.805 55.803 0.010 0.000 0.783 5 Q CB 1.968 30.711 28.738 0.009 0.000 1.470 5 Q HN 0.597 nan 8.270 nan 0.000 0.406 6 T N 2.250 116.819 114.554 0.025 0.000 2.817 6 T HA 0.376 4.703 4.350 -0.039 0.000 0.293 6 T C 0.116 174.834 174.700 0.031 0.000 0.964 6 T CA -0.423 61.698 62.100 0.035 0.000 1.085 6 T CB 0.314 69.199 68.868 0.029 0.000 0.921 6 T HN 0.493 nan 8.240 nan 0.000 0.502 7 M N 2.561 122.185 119.600 0.041 0.000 2.226 7 M HA 0.448 4.905 4.480 -0.039 0.000 0.324 7 M C 1.331 177.650 176.300 0.032 0.000 1.112 7 M CA -0.386 54.938 55.300 0.039 0.000 1.176 7 M CB 0.516 33.143 32.600 0.044 0.000 1.430 7 M HN 0.575 nan 8.290 nan 0.000 0.462 8 K N 2.372 122.793 120.400 0.035 0.000 1.965 8 K HA -0.076 4.221 4.320 -0.039 0.000 0.214 8 K C 0.288 176.908 176.600 0.033 0.000 1.042 8 K CA 2.143 58.447 56.287 0.029 0.000 0.950 8 K CB -0.985 31.534 32.500 0.031 0.000 0.733 8 K HN 0.945 nan 8.250 nan 0.000 0.441 9 D N -0.784 119.648 120.400 0.053 0.000 2.391 9 D HA 0.453 5.070 4.640 -0.039 0.000 0.245 9 D C -1.284 175.084 176.300 0.113 0.000 1.069 9 D CA -0.553 53.486 54.000 0.065 0.000 0.831 9 D CB 1.209 42.047 40.800 0.062 0.000 1.204 9 D HN 0.187 nan 8.370 nan 0.000 0.503 10 L N 3.668 124.962 121.223 0.118 0.000 2.307 10 L HA 0.455 4.772 4.340 -0.039 0.000 0.284 10 L C -1.081 175.918 176.870 0.214 0.000 1.023 10 L CA -0.492 54.465 54.840 0.196 0.000 0.810 10 L CB 1.743 43.904 42.059 0.170 0.000 1.231 10 L HN 0.385 nan 8.230 nan 0.000 0.423 11 D N 3.742 124.332 120.400 0.316 0.000 2.485 11 D HA 0.149 4.766 4.640 -0.039 0.000 0.221 11 D C 0.932 177.352 176.300 0.200 0.000 1.112 11 D CA -0.290 53.794 54.000 0.138 0.000 0.911 11 D CB 0.970 41.694 40.800 -0.128 0.000 1.019 11 D HN 0.403 nan 8.370 nan 0.000 0.516 12 V N 2.533 122.554 119.914 0.178 0.000 2.867 12 V HA -0.186 3.911 4.120 -0.039 0.000 0.260 12 V C 2.138 178.305 176.094 0.121 0.000 1.099 12 V CA 1.006 63.415 62.300 0.181 0.000 1.122 12 V CB -0.554 31.387 31.823 0.196 0.000 0.708 12 V HN 0.436 nan 8.190 nan 0.000 0.490 13 Q N 1.109 120.953 119.800 0.074 0.000 2.245 13 Q HA -0.041 4.276 4.340 -0.039 0.000 0.201 13 Q C 2.434 178.460 176.000 0.043 0.000 0.955 13 Q CA 1.956 57.783 55.803 0.039 0.000 0.870 13 Q CB -0.316 28.425 28.738 0.005 0.000 0.945 13 Q HN 0.804 nan 8.270 nan 0.000 0.461 14 K N 0.816 121.229 120.400 0.022 0.000 2.444 14 K HA 0.117 4.414 4.320 -0.039 0.000 0.193 14 K C 1.757 178.566 176.600 0.349 0.000 1.024 14 K CA 0.846 57.155 56.287 0.037 0.000 1.077 14 K CB -0.619 31.670 32.500 -0.352 0.000 0.833 14 K HN 0.228 nan 8.250 nan 0.000 0.517 15 V N -2.769 117.382 119.914 0.394 0.000 3.510 15 V HA 0.464 4.560 4.120 -0.039 0.000 0.270 15 V C 1.205 177.556 176.094 0.429 0.000 1.201 15 V CA -0.053 62.502 62.300 0.426 0.000 1.166 15 V CB -1.089 30.836 31.823 0.170 0.000 0.825 15 V HN 0.433 nan 8.190 nan 0.000 0.484 16 A N 0.407 123.374 122.820 0.245 0.000 2.462 16 A HA 0.659 4.956 4.320 -0.039 0.000 0.243 16 A C 0.964 178.631 177.584 0.139 0.000 1.076 16 A CA 0.839 52.975 52.037 0.166 0.000 0.773 16 A CB -0.496 18.550 19.000 0.077 0.000 1.010 16 A HN 1.993 nan 8.150 nan 0.000 0.493 17 G N 0.359 109.223 108.800 0.107 0.000 2.297 17 G HA2 0.177 4.113 3.960 -0.039 0.000 0.209 17 G HA3 0.177 4.113 3.960 -0.039 0.000 0.209 17 G C -0.249 174.626 174.900 -0.041 0.000 1.267 17 G CA -0.226 44.866 45.100 -0.013 0.000 1.127 17 G HN 1.162 nan 8.290 nan 0.000 0.498 18 T N 1.016 115.440 114.554 -0.217 0.000 2.780 18 T HA 0.555 4.882 4.350 -0.039 0.000 0.294 18 T C -0.755 173.657 174.700 -0.481 0.000 0.949 18 T CA 0.614 62.550 62.100 -0.273 0.000 1.074 18 T CB 0.483 69.194 68.868 -0.262 0.000 0.910 18 T HN 0.462 nan 8.240 nan 0.000 0.501 19 W N 1.656 122.794 121.300 -0.270 0.000 2.902 19 W HA 0.638 5.275 4.660 -0.040 0.000 0.346 19 W C -1.279 175.017 176.519 -0.373 0.000 1.139 19 W CA -0.983 56.252 57.345 -0.185 0.000 1.139 19 W CB 1.388 30.812 29.460 -0.060 0.000 1.439 19 W HN 0.523 nan 8.180 nan 0.000 0.558 20 Y N 0.223 120.713 120.300 0.315 0.000 2.421 20 Y HA 0.336 4.861 4.550 -0.042 0.000 0.339 20 Y C 0.088 176.110 175.900 0.204 0.000 0.996 20 Y CA -1.306 56.910 58.100 0.194 0.000 1.046 20 Y CB 2.023 40.551 38.460 0.113 0.000 1.226 20 Y HN 0.103 nan 8.280 nan 0.000 0.445 21 S N 3.966 119.847 115.700 0.302 0.000 2.503 21 S HA 0.089 4.536 4.470 -0.039 0.000 0.317 21 S C 1.233 175.972 174.600 0.231 0.000 1.162 21 S CA -0.240 58.087 58.200 0.212 0.000 1.124 21 S CB -0.047 63.248 63.200 0.158 0.000 1.207 21 S HN 0.727 nan 8.310 nan 0.000 0.538 22 L N 2.216 123.553 121.223 0.189 0.000 2.109 22 L HA 0.108 4.425 4.340 -0.039 0.000 0.207 22 L C 0.926 177.933 176.870 0.229 0.000 1.086 22 L CA 0.895 55.856 54.840 0.202 0.000 0.760 22 L CB -0.125 41.986 42.059 0.087 0.000 0.910 22 L HN 0.672 nan 8.230 nan 0.000 0.437 23 A N -0.725 122.101 122.820 0.011 0.000 2.594 23 A HA 0.764 5.061 4.320 -0.039 0.000 0.291 23 A C -1.191 176.323 177.584 -0.118 0.000 1.105 23 A CA -0.591 51.403 52.037 -0.072 0.000 0.694 23 A CB 1.837 20.708 19.000 -0.216 0.000 1.291 23 A HN 0.114 nan 8.150 nan 0.000 0.410 24 M N 0.083 119.727 119.600 0.074 0.000 2.365 24 M HA 0.622 5.078 4.480 -0.039 0.000 0.288 24 M C -0.616 175.792 176.300 0.181 0.000 1.152 24 M CA -0.269 55.102 55.300 0.118 0.000 0.948 24 M CB 2.270 34.906 32.600 0.059 0.000 1.729 24 M HN 1.154 nan 8.290 nan 0.000 0.487 25 A N 1.929 124.865 122.820 0.192 0.000 2.423 25 A HA 1.066 5.363 4.320 -0.039 0.000 0.304 25 A C -1.382 176.206 177.584 0.007 0.000 1.104 25 A CA -0.568 51.502 52.037 0.055 0.000 0.757 25 A CB 1.871 20.848 19.000 -0.038 0.000 1.313 25 A HN 1.100 nan 8.150 nan 0.000 0.423 26 A N -0.142 122.673 122.820 -0.009 0.000 2.515 26 A HA 0.646 4.943 4.320 -0.039 0.000 0.298 26 A C 0.721 178.313 177.584 0.013 0.000 1.059 26 A CA 0.220 52.256 52.037 -0.003 0.000 0.698 26 A CB 0.805 19.809 19.000 0.007 0.000 1.289 26 A HN 1.765 nan 8.150 nan 0.000 0.404 27 S N 0.162 115.880 115.700 0.029 0.000 2.453 27 S HA -0.013 4.434 4.470 -0.039 0.000 0.231 27 S C 0.361 175.063 174.600 0.171 0.000 1.005 27 S CA 1.257 59.515 58.200 0.098 0.000 0.949 27 S CB -0.071 63.174 63.200 0.075 0.000 0.774 27 S HN 0.746 nan 8.310 nan 0.000 0.510 28 D N 0.104 120.550 120.400 0.077 0.000 2.391 28 D HA 0.394 5.010 4.640 -0.039 0.000 0.245 28 D C 0.800 177.118 176.300 0.030 0.000 1.069 28 D CA -0.509 53.514 54.000 0.040 0.000 0.831 28 D CB 1.408 42.217 40.800 0.015 0.000 1.204 28 D HN 0.072 nan 8.370 nan 0.000 0.503 29 I N 2.219 122.802 120.570 0.020 0.000 2.208 29 I HA -0.308 3.839 4.170 -0.039 0.000 0.245 29 I C 2.407 178.526 176.117 0.003 0.000 1.097 29 I CA 1.251 62.560 61.300 0.015 0.000 1.363 29 I CB -0.091 37.911 38.000 0.004 0.000 1.051 29 I HN 0.411 nan 8.210 nan 0.000 0.413 30 S N 0.920 116.619 115.700 -0.001 0.000 2.453 30 S HA -0.050 4.396 4.470 -0.039 0.000 0.231 30 S C 1.893 176.494 174.600 0.002 0.000 1.005 30 S CA 0.614 58.813 58.200 -0.002 0.000 0.949 30 S CB -0.740 62.458 63.200 -0.003 0.000 0.774 30 S HN 0.427 nan 8.310 nan 0.000 0.510 31 L N -0.430 120.796 121.223 0.005 0.000 2.275 31 L HA 0.144 4.461 4.340 -0.039 0.000 0.215 31 L C 1.907 178.778 176.870 0.001 0.000 1.119 31 L CA 0.666 55.510 54.840 0.007 0.000 0.790 31 L CB -0.275 41.791 42.059 0.010 0.000 0.919 31 L HN 0.319 nan 8.230 nan 0.000 0.443 32 L N -1.465 119.756 121.223 -0.002 0.000 3.135 32 L HA 0.286 4.603 4.340 -0.039 0.000 0.279 32 L C -0.281 176.582 176.870 -0.011 0.000 1.200 32 L CA 0.285 55.120 54.840 -0.009 0.000 1.016 32 L CB 0.482 42.539 42.059 -0.004 0.000 1.391 32 L HN -0.064 nan 8.230 nan 0.000 0.588 33 D N 1.650 122.042 120.400 -0.012 0.000 2.473 33 D HA 0.677 5.294 4.640 -0.039 0.000 0.226 33 D C -0.418 175.865 176.300 -0.029 0.000 1.089 33 D CA 0.571 54.561 54.000 -0.018 0.000 0.883 33 D CB 0.640 41.433 40.800 -0.012 0.000 1.029 33 D HN 0.319 nan 8.370 nan 0.000 0.517 34 A N 3.232 126.022 122.820 -0.049 0.000 2.405 34 A HA -0.032 4.265 4.320 -0.039 0.000 0.665 34 A C 0.526 178.021 177.584 -0.147 0.000 0.185 34 A CA -0.593 51.389 52.037 -0.092 0.000 0.131 34 A CB -0.305 18.656 19.000 -0.064 0.000 3.838 34 A HN 0.280 nan 8.150 nan 0.000 0.535 35 Q N 0.433 120.046 119.800 -0.311 0.000 2.364 35 Q HA -0.093 4.223 4.340 -0.039 0.000 0.207 35 Q C 1.769 177.495 176.000 -0.456 0.000 0.970 35 Q CA 1.964 57.456 55.803 -0.518 0.000 0.888 35 Q CB -0.059 28.036 28.738 -1.072 0.000 0.951 35 Q HN 1.349 nan 8.270 nan 0.000 0.469 36 S N -1.762 113.799 115.700 -0.231 0.000 2.593 36 S HA 0.450 4.897 4.470 -0.039 0.000 0.236 36 S C 0.558 175.192 174.600 0.057 0.000 0.991 36 S CA -0.136 58.104 58.200 0.066 0.000 0.963 36 S CB 0.416 63.764 63.200 0.246 0.000 0.865 36 S HN 0.241 nan 8.310 nan 0.000 0.488 37 A N 2.907 125.727 122.820 0.000 0.000 2.520 37 A HA 0.432 4.729 4.320 -0.039 0.000 0.235 37 A C -1.013 176.587 177.584 0.027 0.000 1.065 37 A CA -1.014 51.029 52.037 0.010 0.000 0.764 37 A CB -0.144 18.850 19.000 -0.009 0.000 1.002 37 A HN 0.290 nan 8.150 nan 0.000 0.502 38 P HA -0.113 nan 4.420 nan 0.000 0.218 38 P C 0.705 178.021 177.300 0.027 0.000 1.148 38 P CA 1.187 64.308 63.100 0.036 0.000 0.822 38 P CB 0.084 31.803 31.700 0.030 0.000 0.784 39 L N -2.053 119.176 121.223 0.009 0.000 2.769 39 L HA 0.235 4.552 4.340 -0.039 0.000 0.240 39 L C 1.088 177.931 176.870 -0.044 0.000 1.163 39 L CA -0.327 54.512 54.840 -0.002 0.000 0.962 39 L CB -0.023 42.038 42.059 0.003 0.000 1.258 39 L HN -0.238 nan 8.230 nan 0.000 0.513 40 R N 2.001 122.466 120.500 -0.059 0.000 4.164 40 R HA 0.169 4.486 4.340 -0.039 0.000 0.195 40 R C -0.600 175.548 176.300 -0.254 0.000 1.712 40 R CA -0.064 55.941 56.100 -0.157 0.000 1.457 40 R CB -0.451 29.797 30.300 -0.087 0.000 1.387 40 R HN 0.102 nan 8.270 nan 0.000 0.785 41 V N -0.361 119.397 119.914 -0.260 0.000 2.581 41 V HA 0.591 4.688 4.120 -0.039 0.000 0.303 41 V C -0.984 174.921 176.094 -0.315 0.000 1.041 41 V CA -1.099 61.107 62.300 -0.157 0.000 0.907 41 V CB 1.433 33.256 31.823 -0.000 0.000 0.994 41 V HN 0.261 nan 8.190 nan 0.000 0.442 42 Y N 2.433 122.751 120.300 0.030 0.000 2.334 42 Y HA 0.609 5.138 4.550 -0.035 0.000 0.336 42 Y C 0.283 176.200 175.900 0.028 0.000 0.960 42 Y CA -1.006 57.098 58.100 0.007 0.000 1.164 42 Y CB 1.694 40.122 38.460 -0.053 0.000 1.155 42 Y HN 0.552 nan 8.280 nan 0.000 0.478 43 V N 4.418 124.431 119.914 0.165 0.000 2.529 43 V HA -0.007 4.090 4.120 -0.039 0.000 0.292 43 V C 0.731 176.873 176.094 0.080 0.000 1.028 43 V CA 0.420 62.777 62.300 0.096 0.000 1.074 43 V CB 0.963 32.822 31.823 0.060 0.000 0.958 43 V HN 0.910 nan 8.190 nan 0.000 0.481 44 E N 2.926 123.142 120.200 0.026 0.000 2.201 44 E HA 0.185 4.512 4.350 -0.039 0.000 0.193 44 E C 0.435 177.005 176.600 -0.051 0.000 0.957 44 E CA 0.354 56.725 56.400 -0.049 0.000 0.858 44 E CB 0.718 30.396 29.700 -0.037 0.000 0.816 44 E HN 0.765 nan 8.360 nan 0.000 0.475 45 E N 0.104 120.313 120.200 0.015 0.000 2.380 45 E HA 0.275 4.602 4.350 -0.039 0.000 0.281 45 E C -1.964 174.663 176.600 0.045 0.000 0.999 45 E CA -0.509 55.921 56.400 0.050 0.000 0.800 45 E CB 1.703 31.399 29.700 -0.006 0.000 1.228 45 E HN -0.140 nan 8.360 nan 0.000 0.436 46 L N 3.208 124.495 121.223 0.107 0.000 2.349 46 L HA 0.432 4.749 4.340 -0.039 0.000 0.278 46 L C -0.926 175.953 176.870 0.015 0.000 0.996 46 L CA -0.526 54.319 54.840 0.007 0.000 0.825 46 L CB 1.400 43.450 42.059 -0.016 0.000 1.243 46 L HN 0.290 nan 8.230 nan 0.000 0.412 47 K N 4.528 124.908 120.400 -0.033 0.000 2.575 47 K HA 0.464 4.761 4.320 -0.039 0.000 0.236 47 K C -2.632 173.948 176.600 -0.033 0.000 0.976 47 K CA -1.788 54.487 56.287 -0.020 0.000 0.985 47 K CB 1.662 34.149 32.500 -0.021 0.000 1.198 47 K HN 0.201 nan 8.250 nan 0.000 0.464 48 P HA -0.043 nan 4.420 nan 0.000 0.267 48 P C 0.174 177.471 177.300 -0.006 0.000 1.200 48 P CA 0.202 63.294 63.100 -0.013 0.000 0.772 48 P CB 0.490 32.197 31.700 0.011 0.000 0.855 49 T N -0.204 114.350 114.554 0.000 0.000 2.902 49 T HA 0.374 4.701 4.350 -0.039 0.000 0.280 49 T C -1.852 172.857 174.700 0.014 0.000 0.992 49 T CA -1.917 60.187 62.100 0.006 0.000 1.015 49 T CB 0.586 69.459 68.868 0.009 0.000 1.044 49 T HN 0.139 nan 8.240 nan 0.000 0.520 50 P HA 0.093 nan 4.420 nan 0.000 0.218 50 P C 1.596 178.907 177.300 0.018 0.000 1.149 50 P CA 0.875 63.983 63.100 0.012 0.000 0.817 50 P CB -0.393 31.312 31.700 0.008 0.000 0.785 51 G N -1.178 107.635 108.800 0.021 0.000 2.882 51 G HA2 0.192 4.128 3.960 -0.039 0.000 0.206 51 G HA3 0.192 4.128 3.960 -0.039 0.000 0.206 51 G C 1.142 176.067 174.900 0.041 0.000 1.155 51 G CA 0.448 45.564 45.100 0.026 0.000 0.800 51 G HN 0.445 nan 8.290 nan 0.000 0.524 52 G N -0.246 108.584 108.800 0.050 0.000 2.157 52 G HA2 -0.251 3.686 3.960 -0.039 0.000 0.248 52 G HA3 -0.251 3.686 3.960 -0.039 0.000 0.248 52 G C 0.083 175.065 174.900 0.136 0.000 0.979 52 G CA 0.145 45.295 45.100 0.082 0.000 0.650 52 G HN 0.456 nan 8.290 nan 0.000 0.529 53 D N -0.331 120.131 120.400 0.104 0.000 2.360 53 D HA 0.461 5.078 4.640 -0.039 0.000 0.242 53 D C 0.633 176.939 176.300 0.009 0.000 1.184 53 D CA 0.034 54.101 54.000 0.112 0.000 0.930 53 D CB 1.069 41.908 40.800 0.066 0.000 1.161 53 D HN 0.218 nan 8.370 nan 0.000 0.447 54 L N 1.062 122.210 121.223 -0.124 0.000 2.325 54 L HA 0.232 4.548 4.340 -0.039 0.000 0.281 54 L C 0.061 176.812 176.870 -0.198 0.000 1.004 54 L CA -0.528 54.166 54.840 -0.243 0.000 0.823 54 L CB 1.421 43.145 42.059 -0.559 0.000 1.236 54 L HN 0.250 nan 8.230 nan 0.000 0.415 55 E N 4.867 124.987 120.200 -0.134 0.000 2.200 55 E HA 0.378 4.705 4.350 -0.039 0.000 0.283 55 E C -0.955 175.565 176.600 -0.134 0.000 1.015 55 E CA -0.539 55.796 56.400 -0.109 0.000 0.819 55 E CB 1.213 30.875 29.700 -0.063 0.000 1.081 55 E HN 0.455 nan 8.360 nan 0.000 0.397 56 I N 4.935 125.420 120.570 -0.142 0.000 2.321 56 I HA 0.199 4.346 4.170 -0.039 0.000 0.291 56 I C -0.638 175.428 176.117 -0.085 0.000 0.998 56 I CA -0.901 60.308 61.300 -0.152 0.000 1.227 56 I CB 0.926 38.800 38.000 -0.211 0.000 1.368 56 I HN 0.277 nan 8.210 nan 0.000 0.466 57 L N 7.922 129.108 121.223 -0.062 0.000 2.287 57 L HA 0.603 4.920 4.340 -0.039 0.000 0.287 57 L C -0.292 176.571 176.870 -0.011 0.000 1.022 57 L CA -0.419 54.404 54.840 -0.029 0.000 0.814 57 L CB 1.177 43.222 42.059 -0.022 0.000 1.217 57 L HN 0.510 nan 8.230 nan 0.000 0.420 58 L N 1.926 123.156 121.223 0.012 0.000 2.502 58 L HA 0.710 5.027 4.340 -0.039 0.000 0.253 58 L C -0.971 175.947 176.870 0.080 0.000 1.070 58 L CA -0.683 54.188 54.840 0.052 0.000 0.871 58 L CB 1.765 43.857 42.059 0.054 0.000 1.487 58 L HN 0.477 nan 8.230 nan 0.000 0.408 59 Q N 0.577 120.464 119.800 0.146 0.000 2.377 59 Q HA 0.671 4.988 4.340 -0.039 0.000 0.271 59 Q C -1.485 174.679 176.000 0.274 0.000 1.077 59 Q CA -0.868 55.037 55.803 0.170 0.000 0.820 59 Q CB 3.073 31.889 28.738 0.131 0.000 1.347 59 Q HN 0.680 nan 8.270 nan 0.000 0.444 60 K N 1.039 121.581 120.400 0.236 0.000 2.550 60 K HA 0.263 4.559 4.320 -0.039 0.000 0.252 60 K C -1.734 175.054 176.600 0.313 0.000 0.943 60 K CA -0.598 55.853 56.287 0.274 0.000 0.806 60 K CB 1.121 33.723 32.500 0.171 0.000 1.289 60 K HN 0.428 nan 8.250 nan 0.000 0.435 61 W N 3.456 124.822 121.300 0.111 0.000 2.520 61 W HA 0.057 4.704 4.660 -0.023 0.000 0.337 61 W C 1.223 177.774 176.519 0.052 0.000 1.406 61 W CA 1.338 58.726 57.345 0.072 0.000 1.318 61 W CB 0.217 29.725 29.460 0.079 0.000 1.338 61 W HN 0.968 nan 8.180 nan 0.000 0.570 62 E N 2.113 122.365 120.200 0.086 0.000 2.182 62 E HA 0.039 4.365 4.350 -0.039 0.000 0.195 62 E C 0.641 177.248 176.600 0.011 0.000 0.933 62 E CA 0.568 57.002 56.400 0.056 0.000 0.940 62 E CB -0.171 29.540 29.700 0.018 0.000 0.945 62 E HN 0.365 nan 8.360 nan 0.000 0.477 63 N N -0.431 118.214 118.700 -0.092 0.000 2.679 63 N HA 0.385 5.102 4.740 -0.039 0.000 0.302 63 N C 0.373 175.744 175.510 -0.231 0.000 1.941 63 N CA 0.535 53.522 53.050 -0.104 0.000 0.875 63 N CB 1.030 39.474 38.487 -0.071 0.000 1.278 63 N HN 0.617 nan 8.380 nan 0.000 0.490 64 G N 0.526 109.072 108.800 -0.422 0.000 2.179 64 G HA2 -0.284 3.652 3.960 -0.039 0.000 0.260 64 G HA3 -0.284 3.652 3.960 -0.039 0.000 0.260 64 G C 0.279 174.597 174.900 -0.970 0.000 0.977 64 G CA 0.336 44.982 45.100 -0.757 0.000 0.641 64 G HN 0.409 nan 8.290 nan 0.000 0.533 65 K N -0.715 119.239 120.400 -0.743 0.000 2.385 65 K HA 0.600 4.897 4.320 -0.039 0.000 0.248 65 K C -0.058 176.281 176.600 -0.435 0.000 0.955 65 K CA -0.726 55.259 56.287 -0.505 0.000 0.816 65 K CB 1.720 34.062 32.500 -0.263 0.000 1.250 65 K HN 0.123 nan 8.250 nan 0.000 0.434 66 c N 2.200 120.657 118.600 -0.238 0.000 2.637 66 c HA 0.614 5.161 4.570 -0.039 0.000 0.418 66 c C 0.159 174.224 174.090 -0.041 0.000 1.319 66 c CA -0.185 56.111 56.329 -0.055 0.000 1.949 66 c CB -0.277 42.237 42.510 0.007 0.000 2.639 66 c HN 0.720 nan 8.230 nan 0.000 0.594 67 A N 3.192 126.019 122.820 0.011 0.000 2.498 67 A HA 0.658 4.954 4.320 -0.039 0.000 0.298 67 A C -0.955 176.649 177.584 0.034 0.000 1.075 67 A CA -0.492 51.550 52.037 0.008 0.000 0.714 67 A CB 0.890 19.891 19.000 0.002 0.000 1.299 67 A HN 0.828 nan 8.150 nan 0.000 0.407 68 Q N 0.911 120.722 119.800 0.019 0.000 2.288 68 Q HA 0.420 4.737 4.340 -0.039 0.000 0.254 68 Q C -0.857 175.157 176.000 0.023 0.000 0.932 68 Q CA -0.253 55.563 55.803 0.022 0.000 0.902 68 Q CB 0.653 29.396 28.738 0.008 0.000 1.203 68 Q HN 0.490 nan 8.270 nan 0.000 0.415 69 K N 3.146 123.563 120.400 0.028 0.000 2.318 69 K HA 0.464 4.761 4.320 -0.039 0.000 0.249 69 K C -1.249 175.355 176.600 0.007 0.000 0.942 69 K CA -0.716 55.583 56.287 0.021 0.000 0.808 69 K CB 1.996 34.516 32.500 0.032 0.000 1.189 69 K HN 0.481 nan 8.250 nan 0.000 0.428 70 K N 2.196 122.596 120.400 -0.001 0.000 2.358 70 K HA 0.521 4.818 4.320 -0.039 0.000 0.260 70 K C -0.536 176.053 176.600 -0.018 0.000 0.956 70 K CA -0.392 55.886 56.287 -0.014 0.000 0.834 70 K CB 1.192 33.684 32.500 -0.013 0.000 1.102 70 K HN 0.431 nan 8.250 nan 0.000 0.431 71 I N 4.688 125.237 120.570 -0.035 0.000 2.436 71 I HA 0.320 4.467 4.170 -0.039 0.000 0.289 71 I C -0.554 175.528 176.117 -0.060 0.000 1.010 71 I CA -1.076 60.201 61.300 -0.040 0.000 1.098 71 I CB 1.496 39.470 38.000 -0.044 0.000 1.266 71 I HN 0.346 nan 8.210 nan 0.000 0.434 72 I N 5.135 125.681 120.570 -0.041 0.000 2.315 72 I HA 0.470 4.617 4.170 -0.039 0.000 0.291 72 I C 0.498 176.592 176.117 -0.039 0.000 1.006 72 I CA -0.874 60.400 61.300 -0.044 0.000 1.265 72 I CB 0.810 38.799 38.000 -0.018 0.000 1.387 72 I HN 0.525 nan 8.210 nan 0.000 0.475 73 A N 6.218 128.988 122.820 -0.083 0.000 2.253 73 A HA 0.468 4.765 4.320 -0.039 0.000 0.316 73 A C 0.159 177.812 177.584 0.115 0.000 1.327 73 A CA -0.577 51.434 52.037 -0.043 0.000 0.917 73 A CB 0.114 18.936 19.000 -0.296 0.000 1.162 73 A HN 0.743 nan 8.150 nan 0.000 0.535 74 E N 2.453 122.765 120.200 0.186 0.000 2.259 74 E HA 0.169 4.496 4.350 -0.039 0.000 0.281 74 E C 0.183 176.942 176.600 0.265 0.000 1.027 74 E CA -0.502 56.005 56.400 0.178 0.000 0.838 74 E CB 1.184 30.940 29.700 0.093 0.000 1.066 74 E HN 0.715 nan 8.360 nan 0.000 0.401 75 K N 2.110 122.648 120.400 0.230 0.000 2.276 75 K HA 0.140 4.436 4.320 -0.039 0.000 0.259 75 K C -0.209 176.348 176.600 -0.071 0.000 1.001 75 K CA -0.041 56.263 56.287 0.029 0.000 0.927 75 K CB 0.848 33.379 32.500 0.052 0.000 0.969 75 K HN 0.546 nan 8.250 nan 0.000 0.490 76 T N -2.604 111.837 114.554 -0.188 0.000 2.831 76 T HA 0.352 4.678 4.350 -0.039 0.000 0.287 76 T C 1.172 175.802 174.700 -0.116 0.000 1.070 76 T CA -0.116 61.911 62.100 -0.122 0.000 1.010 76 T CB 1.305 70.103 68.868 -0.118 0.000 1.264 76 T HN 0.620 nan 8.240 nan 0.000 0.532 77 E N -0.092 120.062 120.200 -0.077 0.000 2.409 77 E HA 0.178 4.505 4.350 -0.039 0.000 0.198 77 E C 0.906 177.464 176.600 -0.071 0.000 1.024 77 E CA 0.601 56.964 56.400 -0.062 0.000 0.861 77 E CB -0.486 29.190 29.700 -0.039 0.000 0.788 77 E HN 0.614 nan 8.360 nan 0.000 0.521 78 I N 0.911 121.424 120.570 -0.094 0.000 2.325 78 I HA 0.218 4.365 4.170 -0.039 0.000 0.291 78 I C -1.739 174.289 176.117 -0.148 0.000 1.019 78 I CA -3.051 58.192 61.300 -0.095 0.000 1.302 78 I CB 0.847 38.798 38.000 -0.082 0.000 1.401 78 I HN -0.148 nan 8.210 nan 0.000 0.485 79 P HA -0.211 nan 4.420 nan 0.000 0.214 79 P C 0.663 177.837 177.300 -0.212 0.000 1.164 79 P CA 1.968 64.996 63.100 -0.120 0.000 0.942 79 P CB 0.359 32.030 31.700 -0.048 0.000 0.791 80 A N -1.386 121.342 122.820 -0.154 0.000 3.003 80 A HA 0.400 4.696 4.320 -0.039 0.000 0.301 80 A C -0.339 177.147 177.584 -0.163 0.000 1.280 80 A CA -0.117 51.848 52.037 -0.120 0.000 0.973 80 A CB -0.248 18.772 19.000 0.033 0.000 1.110 80 A HN 0.023 nan 8.150 nan 0.000 0.590 81 V N 0.654 120.314 119.914 -0.423 0.000 2.482 81 V HA 0.496 4.593 4.120 -0.039 0.000 0.295 81 V C -1.192 174.639 176.094 -0.438 0.000 1.026 81 V CA -0.439 61.716 62.300 -0.242 0.000 0.856 81 V CB 0.952 32.698 31.823 -0.127 0.000 1.001 81 V HN 0.434 nan 8.190 nan 0.000 0.424 82 F N 2.439 122.389 119.950 0.000 0.000 2.492 82 F HA 0.593 5.096 4.527 -0.040 0.000 0.327 82 F C 0.551 176.349 175.800 -0.002 0.000 1.079 82 F CA -0.972 57.023 58.000 -0.008 0.000 0.967 82 F CB 1.713 40.698 39.000 -0.025 0.000 1.169 82 F HN 0.240 nan 8.300 nan 0.000 0.472 83 K N 3.794 124.289 120.400 0.158 0.000 2.234 83 K HA 0.634 4.931 4.320 -0.039 0.000 0.282 83 K C -0.662 175.997 176.600 0.098 0.000 1.039 83 K CA -0.409 55.937 56.287 0.099 0.000 0.928 83 K CB 1.156 33.691 32.500 0.059 0.000 1.039 83 K HN 0.613 nan 8.250 nan 0.000 0.470 84 I N -1.957 118.655 120.570 0.071 0.000 3.002 84 I HA 0.486 4.633 4.170 -0.039 0.000 0.310 84 I C -0.867 175.271 176.117 0.035 0.000 1.087 84 I CA -0.810 60.516 61.300 0.045 0.000 1.017 84 I CB 2.226 40.245 38.000 0.032 0.000 1.226 84 I HN 0.299 nan 8.210 nan 0.000 0.443 85 D N 3.024 123.439 120.400 0.025 0.000 2.552 85 D HA 0.748 5.365 4.640 -0.039 0.000 0.285 85 D C -1.037 175.274 176.300 0.020 0.000 1.206 85 D CA 0.078 54.092 54.000 0.023 0.000 0.826 85 D CB 1.183 41.995 40.800 0.020 0.000 1.179 85 D HN 1.018 nan 8.370 nan 0.000 0.508 86 A N 1.177 124.010 122.820 0.023 0.000 2.586 86 A HA 0.513 4.810 4.320 -0.039 0.000 0.291 86 A C 0.016 177.617 177.584 0.028 0.000 1.062 86 A CA -0.622 51.428 52.037 0.022 0.000 0.666 86 A CB 0.377 19.386 19.000 0.016 0.000 1.281 86 A HN 0.371 nan 8.150 nan 0.000 0.421 87 L N 0.774 122.015 121.223 0.030 0.000 3.976 87 L HA -0.340 3.977 4.340 -0.039 0.000 0.418 87 L C 0.726 177.616 176.870 0.032 0.000 1.177 87 L CA 0.690 55.551 54.840 0.034 0.000 0.968 87 L CB -1.746 40.337 42.059 0.039 0.000 1.933 87 L HN 0.919 nan 8.230 nan 0.000 0.976 88 N N -1.944 116.773 118.700 0.029 0.000 2.765 88 N HA -0.167 4.549 4.740 -0.039 0.000 0.248 88 N C 0.367 175.894 175.510 0.029 0.000 1.063 88 N CA 1.850 54.916 53.050 0.027 0.000 0.862 88 N CB -0.577 37.925 38.487 0.024 0.000 1.145 88 N HN 0.662 nan 8.380 nan 0.000 0.581 89 E N 0.614 120.835 120.200 0.035 0.000 2.248 89 E HA 0.287 4.614 4.350 -0.039 0.000 0.272 89 E C 1.250 177.875 176.600 0.040 0.000 1.008 89 E CA -0.404 56.020 56.400 0.041 0.000 0.856 89 E CB 0.679 30.411 29.700 0.054 0.000 1.120 89 E HN 0.389 nan 8.360 nan 0.000 0.397 90 N N 0.788 119.514 118.700 0.043 0.000 2.171 90 N HA 0.064 4.781 4.740 -0.039 0.000 0.212 90 N C -0.351 175.192 175.510 0.055 0.000 1.184 90 N CA -0.047 53.028 53.050 0.042 0.000 0.888 90 N CB 0.963 39.469 38.487 0.033 0.000 1.038 90 N HN 0.198 nan 8.380 nan 0.000 0.517 91 K N -0.146 120.295 120.400 0.069 0.000 2.546 91 K HA 0.508 4.805 4.320 -0.039 0.000 0.264 91 K C -1.805 174.867 176.600 0.122 0.000 0.937 91 K CA -0.686 55.655 56.287 0.091 0.000 0.833 91 K CB 3.116 35.660 32.500 0.072 0.000 1.378 91 K HN -0.173 nan 8.250 nan 0.000 0.432 92 V N 3.720 123.735 119.914 0.169 0.000 2.604 92 V HA 0.502 4.599 4.120 -0.039 0.000 0.305 92 V C -1.130 175.120 176.094 0.261 0.000 1.043 92 V CA -0.921 61.505 62.300 0.210 0.000 0.888 92 V CB 1.722 33.619 31.823 0.124 0.000 0.995 92 V HN 0.488 nan 8.190 nan 0.000 0.429 93 L N 5.300 126.670 121.223 0.244 0.000 2.372 93 L HA 0.495 4.812 4.340 -0.039 0.000 0.273 93 L C -0.339 176.664 176.870 0.223 0.000 0.989 93 L CA -0.473 54.483 54.840 0.193 0.000 0.841 93 L CB 1.652 43.785 42.059 0.122 0.000 1.225 93 L HN 0.355 nan 8.230 nan 0.000 0.414 94 V N 4.857 124.902 119.914 0.219 0.000 2.405 94 V HA 0.068 4.165 4.120 -0.039 0.000 0.264 94 V C 1.344 177.513 176.094 0.125 0.000 1.048 94 V CA -0.237 62.171 62.300 0.180 0.000 0.966 94 V CB 1.594 33.506 31.823 0.148 0.000 1.015 94 V HN 0.554 nan 8.190 nan 0.000 0.477 95 L N 3.009 124.306 121.223 0.124 0.000 2.127 95 L HA 0.275 4.591 4.340 -0.039 0.000 0.203 95 L C 0.705 177.630 176.870 0.092 0.000 1.080 95 L CA 1.364 56.261 54.840 0.095 0.000 0.768 95 L CB -0.424 41.690 42.059 0.092 0.000 0.924 95 L HN 0.840 nan 8.230 nan 0.000 0.444 96 D N -2.817 117.652 120.400 0.114 0.000 2.745 96 D HA 0.415 5.032 4.640 -0.039 0.000 0.221 96 D C -1.097 175.263 176.300 0.100 0.000 1.237 96 D CA -0.178 53.903 54.000 0.136 0.000 0.781 96 D CB 1.616 42.554 40.800 0.231 0.000 1.575 96 D HN -0.155 nan 8.370 nan 0.000 0.482 97 T N 0.661 115.143 114.554 -0.120 0.000 2.885 97 T HA 0.409 4.736 4.350 -0.039 0.000 0.322 97 T C -1.049 173.240 174.700 -0.685 0.000 1.387 97 T CA -0.496 61.289 62.100 -0.526 0.000 1.041 97 T CB 1.166 69.692 68.868 -0.570 0.000 1.287 97 T HN 0.407 nan 8.240 nan 0.000 0.491 98 D N 1.213 121.077 120.400 -0.894 0.000 2.433 98 D HA 0.125 4.742 4.640 -0.039 0.000 0.211 98 D C 0.667 176.909 176.300 -0.098 0.000 1.114 98 D CA -0.030 53.733 54.000 -0.395 0.000 0.837 98 D CB -0.256 40.386 40.800 -0.263 0.000 0.984 98 D HN 0.690 nan 8.370 nan 0.000 0.505 99 Y N -0.322 119.937 120.300 -0.068 0.000 3.299 99 Y HA -0.385 4.143 4.550 -0.036 0.000 0.448 99 Y C 2.215 178.159 175.900 0.074 0.000 1.224 99 Y CA 2.081 60.231 58.100 0.082 0.000 2.431 99 Y CB -1.666 36.822 38.460 0.048 0.000 0.866 99 Y HN 0.394 nan 8.280 nan 0.000 0.499 100 K N -0.128 120.344 120.400 0.121 0.000 2.348 100 K HA 0.362 4.659 4.320 -0.039 0.000 0.194 100 K C 1.633 178.224 176.600 -0.016 0.000 1.052 100 K CA 1.262 57.570 56.287 0.035 0.000 1.004 100 K CB 0.151 32.679 32.500 0.048 0.000 0.873 100 K HN 0.465 nan 8.250 nan 0.000 0.523 101 K N -1.824 118.601 120.400 0.042 0.000 2.493 101 K HA 0.243 4.540 4.320 -0.039 0.000 0.201 101 K C -0.429 176.366 176.600 0.325 0.000 1.355 101 K CA 0.159 56.525 56.287 0.130 0.000 0.953 101 K CB 0.794 33.419 32.500 0.209 0.000 1.316 101 K HN 0.531 nan 8.250 nan 0.000 0.522 102 Y N -1.088 119.417 120.300 0.341 0.000 2.597 102 Y HA 0.671 5.199 4.550 -0.036 0.000 0.340 102 Y C -1.708 174.357 175.900 0.274 0.000 1.097 102 Y CA -1.514 56.825 58.100 0.397 0.000 1.037 102 Y CB 1.277 39.849 38.460 0.186 0.000 1.305 102 Y HN -0.161 nan 8.280 nan 0.000 0.463 103 L N 3.771 125.106 121.223 0.186 0.000 2.455 103 L HA 0.676 4.992 4.340 -0.039 0.000 0.264 103 L C -2.077 174.850 176.870 0.094 0.000 0.968 103 L CA -0.816 53.962 54.840 -0.104 0.000 0.827 103 L CB 2.019 43.670 42.059 -0.680 0.000 1.317 103 L HN 0.825 nan 8.230 nan 0.000 0.407 104 L N 5.679 127.005 121.223 0.171 0.000 2.319 104 L HA 0.596 4.913 4.340 -0.039 0.000 0.281 104 L C -0.801 176.182 176.870 0.188 0.000 1.005 104 L CA -0.526 54.414 54.840 0.168 0.000 0.828 104 L CB 1.305 43.498 42.059 0.224 0.000 1.227 104 L HN 0.555 nan 8.230 nan 0.000 0.415 105 F N 1.097 121.061 119.950 0.023 0.000 2.640 105 F HA 0.895 5.409 4.527 -0.022 0.000 0.324 105 F C -0.762 175.071 175.800 0.054 0.000 1.077 105 F CA -1.190 56.818 58.000 0.014 0.000 0.965 105 F CB 1.395 40.361 39.000 -0.055 0.000 1.351 105 F HN 0.307 nan 8.300 nan 0.000 0.487 106 c N 2.204 120.888 118.600 0.140 0.000 2.898 106 c HA 0.827 5.374 4.570 -0.039 0.000 0.304 106 c C -0.482 173.728 174.090 0.200 0.000 1.237 106 c CA -0.852 55.497 56.329 0.033 0.000 1.529 106 c CB 1.799 44.333 42.510 0.041 0.000 2.021 106 c HN 0.944 nan 8.230 nan 0.000 0.474 107 M N 2.147 121.821 119.600 0.123 0.000 2.530 107 M HA 0.875 5.332 4.480 -0.039 0.000 0.307 107 M C -1.030 175.317 176.300 0.079 0.000 1.161 107 M CA -0.202 55.186 55.300 0.146 0.000 0.903 107 M CB 2.257 34.966 32.600 0.181 0.000 1.711 107 M HN 0.873 nan 8.290 nan 0.000 0.451 108 E N 1.206 121.450 120.200 0.073 0.000 2.429 108 E HA 0.362 4.689 4.350 -0.039 0.000 0.280 108 E C -1.994 174.633 176.600 0.046 0.000 1.068 108 E CA -1.015 55.414 56.400 0.049 0.000 0.837 108 E CB 1.625 31.349 29.700 0.040 0.000 1.357 108 E HN 0.754 nan 8.360 nan 0.000 0.455 109 N N 0.416 119.137 118.700 0.035 0.000 2.469 109 N HA 0.205 4.922 4.740 -0.039 0.000 0.253 109 N C 0.588 176.113 175.510 0.025 0.000 0.970 109 N CA 0.738 53.806 53.050 0.030 0.000 0.940 109 N CB 1.619 40.122 38.487 0.025 0.000 1.128 109 N HN 0.724 nan 8.380 nan 0.000 0.503 110 S N 2.948 118.663 115.700 0.024 0.000 2.402 110 S HA -0.185 4.262 4.470 -0.039 0.000 0.233 110 S C 1.771 176.380 174.600 0.015 0.000 1.030 110 S CA 1.890 60.102 58.200 0.019 0.000 1.003 110 S CB -0.146 63.065 63.200 0.018 0.000 0.813 110 S HN 0.707 nan 8.310 nan 0.000 0.477 111 A N -0.314 122.515 122.820 0.015 0.000 2.015 111 A HA 0.413 4.710 4.320 -0.039 0.000 0.219 111 A C 1.478 179.069 177.584 0.011 0.000 1.163 111 A CA 1.848 53.892 52.037 0.012 0.000 0.646 111 A CB -0.442 18.565 19.000 0.012 0.000 0.806 111 A HN 0.965 nan 8.150 nan 0.000 0.448 112 E N -0.424 119.784 120.200 0.013 0.000 3.935 112 E HA 0.453 4.780 4.350 -0.039 0.000 0.226 112 E C -2.118 174.491 176.600 0.014 0.000 1.220 112 E CA -0.909 55.498 56.400 0.012 0.000 1.226 112 E CB -0.009 29.698 29.700 0.012 0.000 1.237 112 E HN 0.317 nan 8.360 nan 0.000 0.417 113 P HA -0.201 nan 4.420 nan 0.000 0.216 113 P C 1.169 178.479 177.300 0.015 0.000 1.150 113 P CA 1.194 64.303 63.100 0.015 0.000 0.843 113 P CB 0.518 32.225 31.700 0.012 0.000 0.787 114 E N -0.981 119.229 120.200 0.016 0.000 2.170 114 E HA -0.098 4.229 4.350 -0.039 0.000 0.191 114 E C 1.859 178.475 176.600 0.027 0.000 0.981 114 E CA 0.502 56.916 56.400 0.023 0.000 0.830 114 E CB -0.129 29.587 29.700 0.026 0.000 0.775 114 E HN 0.196 nan 8.360 nan 0.000 0.470 115 Q N -0.322 119.489 119.800 0.019 0.000 2.437 115 Q HA -0.002 4.314 4.340 -0.039 0.000 0.210 115 Q C 1.499 177.510 176.000 0.018 0.000 0.972 115 Q CA 0.654 56.466 55.803 0.016 0.000 0.903 115 Q CB 0.377 29.121 28.738 0.010 0.000 0.967 115 Q HN 0.009 nan 8.270 nan 0.000 0.486 116 S N -0.829 114.883 115.700 0.020 0.000 2.649 116 S HA 0.155 4.602 4.470 -0.039 0.000 0.246 116 S C 0.086 174.698 174.600 0.021 0.000 1.057 116 S CA -0.446 57.766 58.200 0.021 0.000 1.051 116 S CB 0.350 63.563 63.200 0.023 0.000 1.018 116 S HN 0.208 nan 8.310 nan 0.000 0.569 117 L N 3.358 124.592 121.223 0.017 0.000 2.418 117 L HA 0.665 4.982 4.340 -0.039 0.000 0.274 117 L C -0.262 176.608 176.870 0.000 0.000 1.135 117 L CA 0.111 54.957 54.840 0.009 0.000 0.870 117 L CB 0.427 42.485 42.059 -0.000 0.000 1.154 117 L HN 0.177 nan 8.230 nan 0.000 0.462 118 A N 4.745 127.562 122.820 -0.005 0.000 2.414 118 A HA 0.793 5.090 4.320 -0.039 0.000 0.306 118 A C -1.154 176.387 177.584 -0.072 0.000 1.054 118 A CA -0.544 51.478 52.037 -0.026 0.000 0.724 118 A CB 1.227 20.217 19.000 -0.017 0.000 1.267 118 A HN 0.745 nan 8.150 nan 0.000 0.418 119 c N 1.121 119.673 118.600 -0.081 0.000 2.626 119 c HA 0.747 5.294 4.570 -0.039 0.000 0.310 119 c C -0.188 173.847 174.090 -0.092 0.000 1.191 119 c CA -0.627 55.618 56.329 -0.140 0.000 1.517 119 c CB 1.395 43.893 42.510 -0.019 0.000 2.102 119 c HN 0.937 nan 8.230 nan 0.000 0.479 120 Q N 0.159 119.654 119.800 -0.509 0.000 2.399 120 Q HA 0.533 4.849 4.340 -0.039 0.000 0.276 120 Q C -1.029 174.609 176.000 -0.603 0.000 1.098 120 Q CA -0.475 55.016 55.803 -0.520 0.000 0.827 120 Q CB 2.453 30.841 28.738 -0.583 0.000 1.386 120 Q HN 0.812 nan 8.270 nan 0.000 0.443 121 C N 3.307 122.116 119.300 -0.817 0.000 2.258 121 C HA 0.503 4.940 4.460 -0.039 0.000 0.321 121 C C -0.401 174.493 174.990 -0.161 0.000 1.168 121 C CA -0.481 58.172 59.018 -0.608 0.000 1.531 121 C CB -1.223 25.932 27.740 -0.975 0.000 2.095 121 C HN 0.629 nan 8.230 nan 0.000 0.449 122 L N 6.503 127.743 121.223 0.029 0.000 2.375 122 L HA 0.713 5.030 4.340 -0.039 0.000 0.271 122 L C 0.319 177.461 176.870 0.454 0.000 1.107 122 L CA -0.263 54.710 54.840 0.222 0.000 0.806 122 L CB 1.124 43.225 42.059 0.071 0.000 1.146 122 L HN 0.559 nan 8.230 nan 0.000 0.447 123 V N -0.136 120.120 119.914 0.569 0.000 3.040 123 V HA 0.520 4.616 4.120 -0.039 0.000 0.312 123 V C 0.641 176.985 176.094 0.417 0.000 1.115 123 V CA -0.963 61.652 62.300 0.524 0.000 0.998 123 V CB 2.277 34.275 31.823 0.293 0.000 1.042 123 V HN 0.676 nan 8.190 nan 0.000 0.433 124 R N 0.619 121.148 120.500 0.048 0.000 2.119 124 R HA 0.119 4.436 4.340 -0.039 0.000 0.222 124 R C 0.958 177.315 176.300 0.096 0.000 1.088 124 R CA 1.421 57.364 56.100 -0.262 0.000 0.984 124 R CB 0.091 30.147 30.300 -0.406 0.000 0.884 124 R HN 0.984 nan 8.270 nan 0.000 0.447 125 T N -1.099 113.534 114.554 0.132 0.000 2.908 125 T HA 0.384 4.711 4.350 -0.039 0.000 0.290 125 T C -2.671 171.896 174.700 -0.222 0.000 1.034 125 T CA -2.171 59.954 62.100 0.041 0.000 1.010 125 T CB 2.861 71.718 68.868 -0.018 0.000 1.068 125 T HN -0.134 nan 8.240 nan 0.000 0.481 126 P HA 0.420 nan 4.420 nan 0.000 0.226 126 P C -0.418 176.719 177.300 -0.272 0.000 1.783 126 P CA 0.376 63.050 63.100 -0.711 0.000 0.980 126 P CB -0.773 30.430 31.700 -0.829 0.000 1.967 127 E N 0.316 120.431 120.200 -0.141 0.000 2.343 127 E HA 0.319 4.646 4.350 -0.039 0.000 0.278 127 E C -1.011 175.584 176.600 -0.007 0.000 0.910 127 E CA -0.941 55.423 56.400 -0.059 0.000 0.757 127 E CB 1.886 nan 29.700 nan 0.000 1.218 127 E HN 0.064 nan 8.360 nan 0.000 0.435 128 V N 2.166 122.084 119.914 0.006 0.000 2.420 128 V HA 0.267 4.364 4.120 -0.039 0.000 0.274 128 V C -0.480 175.629 176.094 0.024 0.000 1.003 128 V CA 0.771 63.085 62.300 0.023 0.000 1.092 128 V CB 0.285 32.120 31.823 0.020 0.000 1.002 128 V HN 0.753 nan 8.190 nan 0.000 0.473 129 D N 4.870 125.293 120.400 0.037 0.000 2.443 129 D HA 0.248 4.864 4.640 -0.039 0.000 0.221 129 D C 0.908 177.224 176.300 0.027 0.000 1.097 129 D CA -0.262 53.763 54.000 0.042 0.000 0.865 129 D CB 1.091 41.935 40.800 0.073 0.000 1.034 129 D HN 0.637 nan 8.370 nan 0.000 0.511 130 D N 2.827 123.239 120.400 0.019 0.000 2.218 130 D HA -0.168 4.449 4.640 -0.039 0.000 0.204 130 D C 1.286 177.584 176.300 -0.004 0.000 0.976 130 D CA 0.615 54.620 54.000 0.009 0.000 0.853 130 D CB 0.381 41.186 40.800 0.008 0.000 0.939 130 D HN 0.661 nan 8.370 nan 0.000 0.481 131 E N 0.967 121.163 120.200 -0.006 0.000 2.072 131 E HA -0.143 4.184 4.350 -0.039 0.000 0.191 131 E C 2.076 178.605 176.600 -0.118 0.000 0.985 131 E CA 0.775 57.154 56.400 -0.035 0.000 0.801 131 E CB 0.099 29.798 29.700 -0.001 0.000 0.750 131 E HN 0.132 nan 8.360 nan 0.000 0.452 132 A N 0.999 123.752 122.820 -0.112 0.000 1.930 132 A HA -0.145 4.151 4.320 -0.039 0.000 0.217 132 A C 2.152 179.682 177.584 -0.090 0.000 1.175 132 A CA 1.235 53.148 52.037 -0.206 0.000 0.627 132 A CB -0.344 18.639 19.000 -0.029 0.000 0.815 132 A HN 0.258 nan 8.150 nan 0.000 0.443 133 M N -0.632 118.960 119.600 -0.013 0.000 2.296 133 M HA -0.117 4.339 4.480 -0.039 0.000 0.265 133 M C 2.305 178.646 176.300 0.069 0.000 1.064 133 M CA 1.751 57.089 55.300 0.063 0.000 1.109 133 M CB -1.074 31.556 32.600 0.049 0.000 1.396 133 M HN 0.705 nan 8.290 nan 0.000 0.430 134 E N 0.914 121.114 120.200 -0.000 0.000 2.122 134 E HA -0.099 4.227 4.350 -0.039 0.000 0.190 134 E C 1.962 178.543 176.600 -0.031 0.000 0.977 134 E CA 0.965 57.355 56.400 -0.016 0.000 0.820 134 E CB -0.363 nan 29.700 nan 0.000 0.770 134 E HN 0.556 nan 8.360 nan 0.000 0.462 135 K N -1.270 119.090 120.400 -0.067 0.000 2.217 135 K HA 0.100 4.397 4.320 -0.039 0.000 0.202 135 K C 1.823 178.428 176.600 0.009 0.000 1.051 135 K CA 0.932 57.172 56.287 -0.078 0.000 0.952 135 K CB -0.164 32.207 32.500 -0.216 0.000 0.736 135 K HN 0.360 nan 8.250 nan 0.000 0.453 136 F N 2.358 122.233 119.950 -0.124 0.000 2.163 136 F HA -0.149 4.335 4.527 -0.072 0.000 0.297 136 F C 1.522 177.276 175.800 -0.077 0.000 1.094 136 F CA 1.395 59.341 58.000 -0.090 0.000 1.290 136 F CB -0.069 38.886 39.000 -0.075 0.000 1.017 136 F HN -0.002 nan 8.300 nan 0.000 0.483 137 D N 0.286 120.647 120.400 -0.066 0.000 2.144 137 D HA -0.202 4.415 4.640 -0.039 0.000 0.199 137 D C 2.192 178.392 176.300 -0.168 0.000 0.984 137 D CA 1.188 55.094 54.000 -0.156 0.000 0.834 137 D CB -0.386 40.375 40.800 -0.065 0.000 0.955 137 D HN 0.327 nan 8.370 nan 0.000 0.465 138 K N 0.708 121.040 120.400 -0.114 0.000 2.057 138 K HA -0.052 4.245 4.320 -0.039 0.000 0.206 138 K C 2.017 178.548 176.600 -0.115 0.000 1.050 138 K CA 1.151 57.382 56.287 -0.094 0.000 0.935 138 K CB 0.007 32.471 32.500 -0.059 0.000 0.715 138 K HN 0.007 nan 8.250 nan 0.000 0.439 139 A N 0.905 123.644 122.820 -0.135 0.000 1.930 139 A HA -0.104 4.193 4.320 -0.039 0.000 0.217 139 A C 1.926 179.385 177.584 -0.210 0.000 1.175 139 A CA 0.998 52.952 52.037 -0.139 0.000 0.627 139 A CB -0.388 18.548 19.000 -0.107 0.000 0.815 139 A HN 0.264 nan 8.150 nan 0.000 0.443 140 L N -0.099 120.927 121.223 -0.329 0.000 2.141 140 L HA -0.094 4.223 4.340 -0.039 0.000 0.209 140 L C 3.014 179.745 176.870 -0.231 0.000 1.094 140 L CA 2.249 56.874 54.840 -0.357 0.000 0.763 140 L CB -1.044 40.714 42.059 -0.502 0.000 0.908 140 L HN 0.507 nan 8.230 nan 0.000 0.437 141 K N -0.401 119.890 120.400 -0.182 0.000 2.147 141 K HA 0.062 4.359 4.320 -0.039 0.000 0.205 141 K C 2.067 178.599 176.600 -0.114 0.000 1.049 141 K CA 1.423 57.630 56.287 -0.134 0.000 0.936 141 K CB -1.105 31.333 32.500 -0.103 0.000 0.722 141 K HN 0.435 nan 8.250 nan 0.000 0.446 142 A N -0.325 122.429 122.820 -0.109 0.000 2.195 142 A HA 0.441 4.738 4.320 -0.039 0.000 0.210 142 A C 0.843 178.372 177.584 -0.091 0.000 1.165 142 A CA -0.129 51.857 52.037 -0.086 0.000 0.806 142 A CB 0.044 19.003 19.000 -0.068 0.000 0.847 142 A HN 0.386 nan 8.150 nan 0.000 0.482 143 L N 0.708 121.858 121.223 -0.120 0.000 2.334 143 L HA 0.345 4.662 4.340 -0.039 0.000 0.275 143 L C -2.066 174.719 176.870 -0.142 0.000 1.036 143 L CA -2.169 52.599 54.840 -0.118 0.000 0.807 143 L CB 1.510 43.488 42.059 -0.135 0.000 1.231 143 L HN 0.010 nan 8.230 nan 0.000 0.438 144 P HA 0.135 nan 4.420 nan 0.000 0.230 144 P C -0.574 176.570 177.300 -0.260 0.000 1.791 144 P CA -0.279 62.725 63.100 -0.159 0.000 1.020 144 P CB 0.270 31.941 31.700 -0.049 0.000 1.977 145 M N 1.310 120.716 119.600 -0.324 0.000 2.233 145 M HA 0.236 4.693 4.480 -0.039 0.000 0.355 145 M C 0.785 176.803 176.300 -0.471 0.000 1.191 145 M CA -0.199 54.927 55.300 -0.291 0.000 1.101 145 M CB 0.834 33.307 32.600 -0.211 0.000 1.592 145 M HN 0.164 nan 8.290 nan 0.000 0.461 146 H N 2.148 121.189 119.070 -0.049 0.000 3.058 146 H HA 0.540 5.068 4.556 -0.046 0.000 0.266 146 H C -0.731 174.574 175.328 -0.039 0.000 1.135 146 H CA -0.062 55.961 56.048 -0.040 0.000 1.174 146 H CB 0.865 30.608 29.762 -0.032 0.000 1.581 146 H HN 0.552 nan 8.280 nan 0.000 0.553 147 I N 0.962 121.548 120.570 0.027 0.000 2.752 147 I HA 0.442 4.589 4.170 -0.039 0.000 0.295 147 I C -1.515 174.589 176.117 -0.022 0.000 1.219 147 I CA -0.844 60.458 61.300 0.002 0.000 1.030 147 I CB 1.699 39.706 38.000 0.011 0.000 1.259 147 I HN -0.005 nan 8.210 nan 0.000 0.423 148 R N 6.900 127.383 120.500 -0.028 0.000 2.795 148 R HA 0.824 5.141 4.340 -0.039 0.000 0.275 148 R C -1.793 174.479 176.300 -0.048 0.000 0.981 148 R CA -0.998 55.094 56.100 -0.015 0.000 0.917 148 R CB 2.200 32.491 30.300 -0.014 0.000 1.202 148 R HN 0.455 nan 8.270 nan 0.000 0.469 149 L N 0.750 121.935 121.223 -0.063 0.000 2.422 149 L HA 0.582 4.899 4.340 -0.039 0.000 0.264 149 L C -0.726 175.963 176.870 -0.302 0.000 0.984 149 L CA -0.759 53.938 54.840 -0.238 0.000 0.819 149 L CB 2.594 44.469 42.059 -0.308 0.000 1.330 149 L HN 0.743 nan 8.230 nan 0.000 0.410 150 S N 0.878 116.315 115.700 -0.439 0.000 2.570 150 S HA 0.820 5.267 4.470 -0.039 0.000 0.286 150 S C -1.052 173.204 174.600 -0.575 0.000 1.099 150 S CA -0.727 57.262 58.200 -0.351 0.000 0.913 150 S CB 1.920 65.053 63.200 -0.113 0.000 1.085 150 S HN 0.263 nan 8.310 nan 0.000 0.480 151 F N 1.009 120.980 119.950 0.036 0.000 2.546 151 F HA 0.455 4.985 4.527 0.005 0.000 0.320 151 F C 0.822 176.633 175.800 0.020 0.000 1.076 151 F CA -0.942 57.083 58.000 0.042 0.000 0.928 151 F CB 1.254 40.302 39.000 0.079 0.000 1.189 151 F HN 0.550 nan 8.300 nan 0.000 0.465 152 N N 2.799 121.616 118.700 0.194 0.000 2.340 152 N HA 0.053 4.770 4.740 -0.039 0.000 0.236 152 N C -1.893 173.662 175.510 0.074 0.000 1.296 152 N CA -0.979 52.130 53.050 0.099 0.000 0.896 152 N CB 0.410 38.942 38.487 0.076 0.000 1.127 152 N HN 0.304 nan 8.380 nan 0.000 0.442 153 P HA -0.120 nan 4.420 nan 0.000 0.218 153 P C 0.904 178.186 177.300 -0.031 0.000 1.148 153 P CA 1.337 64.420 63.100 -0.029 0.000 0.822 153 P CB 0.157 31.836 31.700 -0.035 0.000 0.784 154 T N -0.473 114.080 114.554 -0.002 0.000 2.708 154 T HA -0.195 4.132 4.350 -0.039 0.000 0.266 154 T C 1.805 176.507 174.700 0.003 0.000 1.037 154 T CA 1.340 63.440 62.100 0.000 0.000 1.146 154 T CB -0.758 68.119 68.868 0.015 0.000 0.865 154 T HN 0.311 nan 8.240 nan 0.000 0.435 155 Q N 0.152 119.975 119.800 0.038 0.000 2.291 155 Q HA 0.119 4.436 4.340 -0.039 0.000 0.205 155 Q C 2.148 178.129 176.000 -0.031 0.000 0.970 155 Q CA 0.746 56.573 55.803 0.040 0.000 0.876 155 Q CB -0.202 28.647 28.738 0.186 0.000 0.935 155 Q HN 0.481 nan 8.270 nan 0.000 0.455 156 L N -0.372 120.837 121.223 -0.023 0.000 2.307 156 L HA -0.025 4.292 4.340 -0.039 0.000 0.211 156 L C 2.676 179.500 176.870 -0.076 0.000 1.099 156 L CA 0.928 55.736 54.840 -0.053 0.000 0.816 156 L CB -0.352 41.649 42.059 -0.096 0.000 0.952 156 L HN 0.229 nan 8.230 nan 0.000 0.455 157 E N 0.819 120.959 120.200 -0.100 0.000 2.106 157 E HA -0.126 4.201 4.350 -0.039 0.000 0.192 157 E C 1.563 178.171 176.600 0.013 0.000 0.984 157 E CA 1.299 57.674 56.400 -0.043 0.000 0.806 157 E CB -0.686 28.983 29.700 -0.053 0.000 0.750 157 E HN 0.599 nan 8.360 nan 0.000 0.458 158 E N 0.710 120.897 120.200 -0.021 0.000 2.663 158 E HA 0.372 4.699 4.350 -0.039 0.000 0.240 158 E C 0.241 176.782 176.600 -0.098 0.000 1.227 158 E CA -0.263 56.117 56.400 -0.035 0.000 1.528 158 E CB -0.521 29.165 29.700 -0.025 0.000 1.472 158 E HN 0.587 nan 8.360 nan 0.000 0.433 159 Q N -0.250 119.483 119.800 -0.112 0.000 2.330 159 Q HA 0.360 4.677 4.340 -0.039 0.000 0.279 159 Q C 0.582 176.308 176.000 -0.455 0.000 1.024 159 Q CA 0.673 56.296 55.803 -0.301 0.000 0.900 159 Q CB 0.466 29.111 28.738 -0.155 0.000 1.221 159 Q HN 0.939 nan 8.270 nan 0.000 0.396 160 c N 0.000 118.062 118.600 -0.897 0.000 2.653 160 c HA 0.000 4.547 4.570 -0.039 0.000 0.325 160 c CA 0.000 55.942 56.329 -0.645 0.000 1.963 160 c CB 0.000 42.247 42.510 -0.438 0.000 2.134 160 c HN 0.000 nan 8.230 nan 0.000 0.568