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 3kiq_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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 L N 2.926 124.140 121.223 -0.015 0.000 2.931 2 L HA -0.219 4.121 4.340 0.000 0.000 0.514 2 L C 1.247 178.106 176.870 -0.018 0.000 1.002 2 L CA 0.828 55.656 54.840 -0.019 0.000 1.270 2 L CB -0.710 41.334 42.059 -0.025 0.000 1.204 2 L HN 0.713 nan 8.230 nan 0.000 0.600 3 T N -1.904 112.638 114.554 -0.018 0.000 2.937 3 T HA -0.007 4.343 4.350 0.000 0.000 0.260 3 T C 0.458 175.148 174.700 -0.017 0.000 1.051 3 T CA 1.060 63.150 62.100 -0.017 0.000 1.141 3 T CB 0.205 69.062 68.868 -0.017 0.000 0.879 3 T HN 0.630 nan 8.240 nan 0.000 0.459 4 D N 1.423 121.812 120.400 -0.019 0.000 2.476 4 D HA 0.417 5.057 4.640 0.000 0.000 0.251 4 D C -2.226 174.064 176.300 -0.017 0.000 1.291 4 D CA -2.255 51.736 54.000 -0.014 0.000 0.939 4 D CB 1.980 42.771 40.800 -0.016 0.000 1.221 4 D HN -0.157 nan 8.370 nan 0.000 0.567 5 P HA -0.126 nan 4.420 nan 0.000 0.213 5 P C 1.351 178.632 177.300 -0.032 0.000 1.170 5 P CA 0.672 63.758 63.100 -0.023 0.000 0.902 5 P CB 0.268 31.962 31.700 -0.009 0.000 0.789 6 I N 0.337 120.904 120.570 -0.004 0.000 2.053 6 I HA -0.311 3.859 4.170 0.000 0.000 0.236 6 I C 2.448 178.527 176.117 -0.064 0.000 1.038 6 I CA 2.151 63.431 61.300 -0.034 0.000 1.304 6 I CB -1.693 36.316 38.000 0.016 0.000 1.023 6 I HN -0.120 nan 8.210 nan 0.000 0.395 7 A N -0.249 122.541 122.820 -0.051 0.000 2.009 7 A HA -0.388 3.932 4.320 0.000 0.000 0.222 7 A C 2.026 179.564 177.584 -0.076 0.000 1.175 7 A CA 2.633 54.629 52.037 -0.068 0.000 0.651 7 A CB -1.243 17.724 19.000 -0.054 0.000 0.815 7 A HN 0.604 nan 8.150 nan 0.000 0.459 8 D N -1.125 119.236 120.400 -0.065 0.000 2.078 8 D HA -0.208 4.432 4.640 0.000 0.000 0.193 8 D C 1.995 178.247 176.300 -0.080 0.000 0.990 8 D CA 1.834 55.795 54.000 -0.065 0.000 0.827 8 D CB -0.285 40.482 40.800 -0.055 0.000 0.975 8 D HN 0.442 nan 8.370 nan 0.000 0.451 9 M N -0.010 119.536 119.600 -0.090 0.000 2.088 9 M HA -0.224 4.256 4.480 0.000 0.000 0.256 9 M C 2.039 178.268 176.300 -0.118 0.000 1.071 9 M CA 1.685 56.921 55.300 -0.106 0.000 1.097 9 M CB -0.282 32.241 32.600 -0.128 0.000 1.315 9 M HN 0.170 nan 8.290 nan 0.000 0.406 10 L N -0.847 120.296 121.223 -0.134 0.000 2.129 10 L HA -0.223 4.117 4.340 0.000 0.000 0.212 10 L C 2.237 179.015 176.870 -0.154 0.000 1.087 10 L CA 1.683 56.427 54.840 -0.161 0.000 0.757 10 L CB -1.519 40.435 42.059 -0.176 0.000 0.896 10 L HN 0.424 nan 8.230 nan 0.000 0.434 11 T N -0.910 113.569 114.554 -0.124 0.000 2.809 11 T HA -0.077 4.273 4.350 0.000 0.000 0.260 11 T C 2.080 176.723 174.700 -0.095 0.000 1.039 11 T CA 0.777 62.811 62.100 -0.111 0.000 1.141 11 T CB -0.087 68.728 68.868 -0.088 0.000 0.869 11 T HN 0.248 nan 8.240 nan 0.000 0.437 12 R N 0.573 121.025 120.500 -0.080 0.000 2.103 12 R HA -0.077 4.263 4.340 0.000 0.000 0.242 12 R C 2.343 178.601 176.300 -0.070 0.000 1.142 12 R CA 1.247 57.310 56.100 -0.062 0.000 0.960 12 R CB -0.473 29.798 30.300 -0.048 0.000 0.858 12 R HN 0.320 nan 8.270 nan 0.000 0.439 13 I N 0.494 121.010 120.570 -0.091 0.000 2.127 13 I HA -0.295 3.875 4.170 0.000 0.000 0.241 13 I C 2.484 178.530 176.117 -0.118 0.000 1.075 13 I CA 1.463 62.703 61.300 -0.100 0.000 1.334 13 I CB -1.147 36.776 38.000 -0.128 0.000 1.040 13 I HN 0.241 nan 8.210 nan 0.000 0.405 14 R N 1.022 121.438 120.500 -0.140 0.000 2.091 14 R HA -0.170 4.170 4.340 0.000 0.000 0.238 14 R C 2.017 178.244 176.300 -0.121 0.000 1.136 14 R CA 1.563 57.572 56.100 -0.151 0.000 0.959 14 R CB -0.091 30.111 30.300 -0.163 0.000 0.856 14 R HN 0.441 nan 8.270 nan 0.000 0.437 15 N N 0.047 118.689 118.700 -0.096 0.000 2.270 15 N HA -0.091 4.649 4.740 0.000 0.000 0.181 15 N C 1.543 177.013 175.510 -0.066 0.000 1.016 15 N CA 1.119 54.122 53.050 -0.078 0.000 0.870 15 N CB -0.000 38.451 38.487 -0.060 0.000 0.979 15 N HN 0.277 nan 8.380 nan 0.000 0.431 16 A N 1.074 123.865 122.820 -0.048 0.000 1.855 16 A HA -0.124 4.196 4.320 0.000 0.000 0.215 16 A C 2.336 179.929 177.584 0.016 0.000 1.191 16 A CA 2.215 54.249 52.037 -0.005 0.000 0.613 16 A CB -1.316 17.696 19.000 0.021 0.000 0.829 16 A HN 0.451 nan 8.150 nan 0.000 0.442 17 T N -2.612 111.933 114.554 -0.016 0.000 2.918 17 T HA -0.173 4.177 4.350 0.000 0.000 0.271 17 T C 1.761 176.335 174.700 -0.208 0.000 1.104 17 T CA 1.692 63.771 62.100 -0.035 0.000 1.114 17 T CB -0.299 68.438 68.868 -0.217 0.000 0.855 17 T HN 0.297 nan 8.240 nan 0.000 0.518 18 R N 0.891 121.245 120.500 -0.244 0.000 2.161 18 R HA 0.197 4.537 4.340 0.000 0.000 0.213 18 R C 2.340 178.358 176.300 -0.470 0.000 1.055 18 R CA 0.905 56.781 56.100 -0.374 0.000 0.996 18 R CB -0.348 29.832 30.300 -0.199 0.000 0.901 18 R HN 0.599 nan 8.270 nan 0.000 0.456 19 V N -3.817 115.943 119.914 -0.256 0.000 3.621 19 V HA 0.214 4.334 4.120 0.000 0.000 0.285 19 V C -0.537 175.566 176.094 0.014 0.000 1.346 19 V CA -0.624 61.603 62.300 -0.121 0.000 1.104 19 V CB -0.888 30.917 31.823 -0.030 0.000 0.913 19 V HN 0.311 nan 8.190 nan 0.000 0.432 20 Y N -0.377 120.015 120.300 0.153 0.000 3.018 20 Y HA -0.203 4.347 4.550 0.000 0.000 0.181 20 Y C 0.733 176.604 175.900 -0.049 0.000 1.542 20 Y CA 1.035 59.218 58.100 0.138 0.000 0.975 20 Y CB -1.835 36.600 38.460 -0.042 0.000 1.379 20 Y HN 0.596 nan 8.280 nan 0.000 0.423 21 K N 1.081 121.605 120.400 0.207 0.000 2.172 21 K HA 0.203 4.523 4.320 0.000 0.000 0.276 21 K C 1.272 177.955 176.600 0.139 0.000 1.013 21 K CA -0.131 56.224 56.287 0.115 0.000 0.913 21 K CB 0.895 33.450 32.500 0.092 0.000 1.055 21 K HN 0.482 nan 8.250 nan 0.000 0.461 22 E N 1.891 122.130 120.200 0.065 0.000 2.021 22 E HA -0.192 4.158 4.350 0.000 0.000 0.200 22 E C 0.122 176.831 176.600 0.181 0.000 1.015 22 E CA 1.766 58.230 56.400 0.107 0.000 0.824 22 E CB 0.114 29.871 29.700 0.094 0.000 0.762 22 E HN 0.657 nan 8.360 nan 0.000 0.454 23 S N -1.933 113.827 115.700 0.100 0.000 2.811 23 S HA 0.612 5.082 4.470 0.000 0.000 0.311 23 S C -0.388 174.196 174.600 -0.026 0.000 1.152 23 S CA -0.431 57.764 58.200 -0.009 0.000 0.864 23 S CB 2.206 65.276 63.200 -0.217 0.000 1.226 23 S HN 0.154 nan 8.310 nan 0.000 0.541 24 T N -0.323 114.180 114.554 -0.085 0.000 2.802 24 T HA 0.578 4.928 4.350 0.000 0.000 0.311 24 T C -2.265 172.405 174.700 -0.050 0.000 1.405 24 T CA -0.530 61.543 62.100 -0.044 0.000 1.016 24 T CB 1.437 70.293 68.868 -0.020 0.000 1.352 24 T HN 0.782 nan 8.240 nan 0.000 0.498 25 D N 0.266 120.673 120.400 0.012 0.000 2.449 25 D HA 0.764 5.404 4.640 0.000 0.000 0.250 25 D C -0.837 175.548 176.300 0.142 0.000 1.050 25 D CA -0.377 53.685 54.000 0.103 0.000 1.024 25 D CB 2.000 42.889 40.800 0.149 0.000 1.218 25 D HN 0.505 nan 8.370 nan 0.000 0.566 26 V N -0.687 119.345 119.914 0.196 0.000 2.915 26 V HA 0.313 4.433 4.120 0.000 0.000 0.273 26 V C -3.053 172.828 176.094 -0.355 0.000 1.538 26 V CA -1.630 60.638 62.300 -0.053 0.000 0.946 26 V CB 2.013 33.786 31.823 -0.083 0.000 1.183 26 V HN 0.309 nan 8.190 nan 0.000 0.446 27 P HA 0.247 nan 4.420 nan 0.000 0.263 27 P C -0.113 176.976 177.300 -0.352 0.000 1.175 27 P CA 1.027 63.674 63.100 -0.754 0.000 0.761 27 P CB 0.464 31.843 31.700 -0.535 0.000 0.794 28 A N 2.937 125.603 122.820 -0.256 0.000 2.386 28 A HA 0.534 4.854 4.320 0.000 0.000 0.248 28 A C 0.276 177.803 177.584 -0.096 0.000 1.082 28 A CA 0.360 52.318 52.037 -0.131 0.000 0.789 28 A CB 0.092 19.058 19.000 -0.057 0.000 1.025 28 A HN 0.468 nan 8.150 nan 0.000 0.490 29 S N 0.045 115.704 115.700 -0.068 0.000 2.582 29 S HA 0.265 4.735 4.470 0.000 0.000 0.296 29 S C 0.486 175.087 174.600 0.001 0.000 1.118 29 S CA -0.502 57.688 58.200 -0.016 0.000 0.947 29 S CB 0.865 64.069 63.200 0.007 0.000 1.131 29 S HN 0.823 nan 8.310 nan 0.000 0.453 30 R N 2.134 122.656 120.500 0.038 0.000 2.211 30 R HA -0.104 4.236 4.340 0.000 0.000 0.240 30 R C 1.445 177.800 176.300 0.091 0.000 1.144 30 R CA 2.034 58.166 56.100 0.052 0.000 0.992 30 R CB -0.257 30.081 30.300 0.064 0.000 0.869 30 R HN 0.688 nan 8.270 nan 0.000 0.462 31 F N 0.603 120.522 119.950 -0.052 0.000 2.317 31 F HA 0.078 4.605 4.527 -0.000 0.000 0.293 31 F C 1.659 177.412 175.800 -0.078 0.000 1.085 31 F CA 1.025 58.994 58.000 -0.052 0.000 1.390 31 F CB 0.102 39.077 39.000 -0.042 0.000 1.077 31 F HN -0.189 nan 8.300 nan 0.000 0.517 32 K N 0.336 120.632 120.400 -0.173 0.000 2.097 32 K HA -0.147 4.173 4.320 0.000 0.000 0.205 32 K C 1.958 178.352 176.600 -0.344 0.000 1.050 32 K CA 1.697 57.810 56.287 -0.291 0.000 0.938 32 K CB -0.139 32.249 32.500 -0.187 0.000 0.718 32 K HN 0.362 nan 8.250 nan 0.000 0.442 33 E N 0.700 120.718 120.200 -0.302 0.000 2.007 33 E HA -0.194 4.156 4.350 0.000 0.000 0.194 33 E C 1.899 178.319 176.600 -0.300 0.000 0.999 33 E CA 0.886 57.036 56.400 -0.417 0.000 0.811 33 E CB -0.040 29.503 29.700 -0.261 0.000 0.762 33 E HN 0.211 nan 8.360 nan 0.000 0.450 34 E N 0.706 120.795 120.200 -0.184 0.000 2.136 34 E HA -0.253 4.097 4.350 0.000 0.000 0.208 34 E C 2.157 178.650 176.600 -0.179 0.000 1.035 34 E CA 1.146 57.470 56.400 -0.127 0.000 0.838 34 E CB -0.341 29.299 29.700 -0.100 0.000 0.748 34 E HN 0.297 nan 8.360 nan 0.000 0.459 35 I N 0.782 121.162 120.570 -0.317 0.000 2.076 35 I HA -0.269 3.901 4.170 0.000 0.000 0.237 35 I C 2.779 178.797 176.117 -0.166 0.000 1.059 35 I CA 1.088 62.223 61.300 -0.276 0.000 1.317 35 I CB -1.564 36.221 38.000 -0.359 0.000 1.037 35 I HN 0.106 nan 8.210 nan 0.000 0.398 36 L N 0.174 121.271 121.223 -0.211 0.000 2.051 36 L HA -0.209 4.131 4.340 0.000 0.000 0.214 36 L C 2.444 179.339 176.870 0.043 0.000 1.076 36 L CA 1.284 56.046 54.840 -0.129 0.000 0.758 36 L CB -0.641 41.201 42.059 -0.362 0.000 0.890 36 L HN 0.229 nan 8.230 nan 0.000 0.433 37 R N 0.128 120.654 120.500 0.042 0.000 2.400 37 R HA -0.048 4.292 4.340 0.000 0.000 0.207 37 R C 1.023 177.387 176.300 0.107 0.000 1.192 37 R CA 0.544 56.753 56.100 0.181 0.000 1.181 37 R CB -0.051 30.338 30.300 0.147 0.000 0.947 37 R HN 0.505 nan 8.270 nan 0.000 0.479 38 I N -2.084 118.537 120.570 0.086 0.000 5.061 38 I HA -0.117 4.053 4.170 0.000 0.000 0.336 38 I C 1.062 177.265 176.117 0.143 0.000 1.247 38 I CA -0.181 61.172 61.300 0.088 0.000 1.418 38 I CB 0.228 38.259 38.000 0.051 0.000 1.467 38 I HN 0.053 nan 8.210 nan 0.000 0.510 39 L N 1.269 122.580 121.223 0.146 0.000 2.275 39 L HA -0.037 4.303 4.340 0.000 0.000 0.215 39 L C 2.573 179.595 176.870 0.253 0.000 1.119 39 L CA 2.009 57.003 54.840 0.256 0.000 0.790 39 L CB -1.352 40.791 42.059 0.140 0.000 0.919 39 L HN 0.253 nan 8.230 nan 0.000 0.443 40 A N -0.366 122.558 122.820 0.174 0.000 1.871 40 A HA -0.113 4.207 4.320 0.000 0.000 0.211 40 A C 2.352 179.982 177.584 0.077 0.000 1.207 40 A CA 0.450 52.564 52.037 0.128 0.000 0.620 40 A CB -0.438 18.647 19.000 0.142 0.000 0.860 40 A HN 0.242 nan 8.150 nan 0.000 0.450 41 R N -0.395 120.154 120.500 0.082 0.000 2.371 41 R HA -0.120 4.220 4.340 0.000 0.000 0.226 41 R C 0.593 176.913 176.300 0.033 0.000 1.132 41 R CA 1.349 57.480 56.100 0.053 0.000 1.027 41 R CB 0.049 30.386 30.300 0.062 0.000 0.848 41 R HN 0.418 nan 8.270 nan 0.000 0.479 42 E N -1.548 118.671 120.200 0.032 0.000 2.541 42 E HA 0.109 4.459 4.350 0.000 0.000 0.219 42 E C 0.501 176.963 176.600 -0.229 0.000 0.922 42 E CA 0.681 57.052 56.400 -0.049 0.000 1.095 42 E CB 1.402 31.138 29.700 0.059 0.000 1.112 42 E HN 0.414 nan 8.360 nan 0.000 0.516 43 G N 1.616 110.334 108.800 -0.135 0.000 2.248 43 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 43 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 43 G C 0.323 175.072 174.900 -0.251 0.000 1.085 43 G CA 0.279 45.278 45.100 -0.168 0.000 0.845 43 G HN 0.205 nan 8.290 nan 0.000 0.494 44 F N -0.089 119.879 119.950 0.029 0.000 2.582 44 F HA 0.413 4.940 4.527 0.000 0.000 0.290 44 F C 1.711 177.509 175.800 -0.004 0.000 1.115 44 F CA 0.706 58.709 58.000 0.006 0.000 1.445 44 F CB 0.293 39.289 39.000 -0.007 0.000 1.126 44 F HN 0.458 nan 8.300 nan 0.000 0.574 45 I N -3.600 117.085 120.570 0.192 0.000 3.042 45 I HA 0.408 4.578 4.170 0.000 0.000 0.310 45 I C 0.441 176.642 176.117 0.139 0.000 1.117 45 I CA -0.960 60.433 61.300 0.155 0.000 1.003 45 I CB 2.265 40.363 38.000 0.163 0.000 1.228 45 I HN -0.269 nan 8.210 nan 0.000 0.443 46 K N 1.742 122.239 120.400 0.162 0.000 2.305 46 K HA 0.417 4.737 4.320 0.000 0.000 0.199 46 K C 0.646 177.321 176.600 0.126 0.000 1.047 46 K CA 0.667 57.030 56.287 0.126 0.000 0.976 46 K CB 0.173 32.749 32.500 0.127 0.000 0.765 46 K HN 0.971 nan 8.250 nan 0.000 0.474 47 G N 0.003 108.925 108.800 0.203 0.000 2.368 47 G HA2 0.125 4.085 3.960 0.000 0.000 0.302 47 G HA3 0.125 4.085 3.960 0.000 0.000 0.302 47 G C -1.926 173.168 174.900 0.324 0.000 1.329 47 G CA -0.818 44.393 45.100 0.186 0.000 0.935 47 G HN 0.134 nan 8.290 nan 0.000 0.590 48 Y N -1.178 119.234 120.300 0.186 0.000 2.705 48 Y HA 0.902 5.452 4.550 0.000 0.000 0.332 48 Y C -0.561 175.440 175.900 0.168 0.000 1.157 48 Y CA -0.688 57.501 58.100 0.147 0.000 1.091 48 Y CB 1.727 40.217 38.460 0.048 0.000 1.301 48 Y HN 1.101 nan 8.280 nan 0.000 0.488 49 E N -0.244 120.156 120.200 0.333 0.000 2.597 49 E HA 0.362 4.712 4.350 0.000 0.000 0.310 49 E C -1.939 174.811 176.600 0.249 0.000 0.970 49 E CA -1.100 55.426 56.400 0.209 0.000 0.819 49 E CB 0.967 30.759 29.700 0.153 0.000 1.267 49 E HN 0.666 nan 8.360 nan 0.000 0.411 50 R N 1.716 122.359 120.500 0.237 0.000 2.513 50 R HA 0.210 4.550 4.340 0.000 0.000 0.333 50 R C 0.724 177.104 176.300 0.132 0.000 0.925 50 R CA 0.431 56.635 56.100 0.173 0.000 1.072 50 R CB -0.045 30.341 30.300 0.142 0.000 0.914 50 R HN 0.525 nan 8.270 nan 0.000 0.408 51 V N -1.160 118.832 119.914 0.130 0.000 3.770 51 V HA 0.653 4.773 4.120 0.000 0.000 0.288 51 V C -0.330 175.826 176.094 0.102 0.000 1.291 51 V CA -0.633 61.729 62.300 0.104 0.000 0.948 51 V CB 2.048 33.923 31.823 0.087 0.000 1.269 51 V HN 0.574 nan 8.190 nan 0.000 0.469 52 D N -1.532 118.910 120.400 0.070 0.000 2.937 52 D HA 0.644 5.284 4.640 0.000 0.000 0.215 52 D C -1.637 174.661 176.300 -0.004 0.000 1.274 52 D CA -0.093 53.945 54.000 0.062 0.000 0.869 52 D CB 2.205 43.037 40.800 0.052 0.000 1.675 52 D HN 0.605 nan 8.370 nan 0.000 0.538 53 V N 3.949 123.838 119.914 -0.042 0.000 2.385 53 V HA 0.340 4.460 4.120 0.000 0.000 0.277 53 V C -0.520 175.531 176.094 -0.072 0.000 1.012 53 V CA -0.730 61.491 62.300 -0.131 0.000 0.832 53 V CB 1.458 33.064 31.823 -0.361 0.000 1.028 53 V HN 0.816 nan 8.190 nan 0.000 0.436 54 D N 3.858 124.237 120.400 -0.034 0.000 2.809 54 D HA -0.173 4.467 4.640 0.000 0.000 0.234 54 D C 1.270 177.580 176.300 0.016 0.000 1.111 54 D CA 1.197 55.191 54.000 -0.011 0.000 0.726 54 D CB -1.006 39.783 40.800 -0.019 0.000 1.089 54 D HN 1.340 nan 8.370 nan 0.000 0.436 55 G N 0.066 108.881 108.800 0.025 0.000 2.189 55 G HA2 -0.367 3.593 3.960 0.000 0.000 0.267 55 G HA3 -0.367 3.593 3.960 0.000 0.000 0.267 55 G C 0.172 175.109 174.900 0.061 0.000 0.975 55 G CA 0.966 46.089 45.100 0.037 0.000 0.644 55 G HN 0.466 nan 8.290 nan 0.000 0.537 56 K N 1.810 122.264 120.400 0.090 0.000 2.316 56 K HA 0.440 4.760 4.320 0.000 0.000 0.267 56 K C -2.541 174.214 176.600 0.258 0.000 1.025 56 K CA -2.019 54.362 56.287 0.157 0.000 0.896 56 K CB 2.333 34.955 32.500 0.204 0.000 1.124 56 K HN 0.075 nan 8.250 nan 0.000 0.451 57 P HA -0.069 nan 4.420 nan 0.000 0.263 57 P C -1.182 176.237 177.300 0.199 0.000 1.195 57 P CA 0.473 63.673 63.100 0.168 0.000 0.762 57 P CB 0.301 32.043 31.700 0.069 0.000 0.799 58 Y N 1.658 121.961 120.300 0.006 0.000 2.665 58 Y HA 0.530 5.080 4.550 -0.000 0.000 0.336 58 Y C 0.280 176.180 175.900 0.001 0.000 1.085 58 Y CA -1.063 57.033 58.100 -0.006 0.000 1.096 58 Y CB 1.665 40.118 38.460 -0.012 0.000 1.301 58 Y HN 0.118 nan 8.280 nan 0.000 0.493 59 L N 2.239 123.540 121.223 0.131 0.000 2.372 59 L HA 0.538 4.878 4.340 0.000 0.000 0.273 59 L C -0.736 176.166 176.870 0.053 0.000 0.989 59 L CA -0.752 54.134 54.840 0.076 0.000 0.841 59 L CB 1.757 43.789 42.059 -0.044 0.000 1.225 59 L HN 0.411 nan 8.230 nan 0.000 0.414 60 R N 1.728 122.249 120.500 0.033 0.000 2.298 60 R HA 0.440 4.780 4.340 0.000 0.000 0.310 60 R C -0.767 175.398 176.300 -0.225 0.000 1.068 60 R CA -0.072 55.933 56.100 -0.159 0.000 0.957 60 R CB 1.171 31.300 30.300 -0.284 0.000 1.003 60 R HN 0.334 nan 8.270 nan 0.000 0.454 61 V N 6.164 125.924 119.914 -0.256 0.000 2.326 61 V HA 0.217 4.337 4.120 0.000 0.000 0.281 61 V C -0.991 174.989 176.094 -0.190 0.000 1.015 61 V CA -0.757 61.467 62.300 -0.127 0.000 0.823 61 V CB 0.823 32.628 31.823 -0.031 0.000 1.009 61 V HN 0.654 nan 8.190 nan 0.000 0.436 62 Y N 5.114 125.483 120.300 0.115 0.000 2.585 62 Y HA 0.318 4.868 4.550 0.000 0.000 0.354 62 Y C 0.433 176.416 175.900 0.137 0.000 1.024 62 Y CA -0.839 57.329 58.100 0.114 0.000 1.321 62 Y CB 0.202 38.714 38.460 0.087 0.000 1.151 62 Y HN 0.336 nan 8.280 nan 0.000 0.525 63 L N 3.861 125.246 121.223 0.271 0.000 2.426 63 L HA 0.172 4.512 4.340 0.000 0.000 0.271 63 L C 0.326 177.411 176.870 0.357 0.000 1.169 63 L CA -0.176 54.812 54.840 0.247 0.000 0.836 63 L CB 0.501 42.691 42.059 0.219 0.000 1.112 63 L HN 0.582 nan 8.230 nan 0.000 0.465 64 K N 1.989 122.487 120.400 0.163 0.000 2.138 64 K HA 0.491 4.811 4.320 0.000 0.000 0.263 64 K C -1.368 175.298 176.600 0.110 0.000 0.965 64 K CA -0.403 56.015 56.287 0.218 0.000 0.868 64 K CB 1.140 33.709 32.500 0.116 0.000 1.083 64 K HN 0.310 nan 8.250 nan 0.000 0.443 65 Y N -0.154 120.182 120.300 0.060 0.000 2.790 65 Y HA 0.482 5.032 4.550 -0.000 0.000 0.323 65 Y C 0.762 176.669 175.900 0.011 0.000 1.230 65 Y CA -0.835 57.294 58.100 0.048 0.000 1.121 65 Y CB 0.974 39.461 38.460 0.045 0.000 1.328 65 Y HN 0.733 nan 8.280 nan 0.000 0.514 66 G N 0.312 109.220 108.800 0.179 0.000 2.535 66 G HA2 0.573 4.533 3.960 0.000 0.000 0.303 66 G HA3 0.573 4.533 3.960 0.000 0.000 0.303 66 G C -2.698 172.227 174.900 0.041 0.000 1.237 66 G CA -1.567 43.582 45.100 0.081 0.000 0.986 66 G HN 0.351 nan 8.290 nan 0.000 0.494 67 P HA 0.266 nan 4.420 nan 0.000 0.284 67 P C -0.075 177.208 177.300 -0.028 0.000 1.253 67 P CA -0.644 62.453 63.100 -0.005 0.000 0.800 67 P CB 1.506 33.209 31.700 0.005 0.000 0.961 68 R N 2.316 122.787 120.500 -0.049 0.000 2.705 68 R HA -0.008 4.332 4.340 0.000 0.000 0.264 68 R C 0.477 176.756 176.300 -0.034 0.000 0.988 68 R CA 0.714 56.777 56.100 -0.062 0.000 1.103 68 R CB 0.356 30.621 30.300 -0.059 0.000 0.950 68 R HN 0.527 nan 8.270 nan 0.000 0.427 69 R N 1.049 121.530 120.500 -0.032 0.000 2.960 69 R HA 0.313 4.653 4.340 0.000 0.000 0.249 69 R C -0.633 175.663 176.300 -0.006 0.000 1.192 69 R CA -1.042 55.051 56.100 -0.010 0.000 1.035 69 R CB 1.139 31.440 30.300 0.002 0.000 1.234 69 R HN 0.533 nan 8.270 nan 0.000 0.493 70 Q N -0.035 119.767 119.800 0.002 0.000 2.215 70 Q HA 0.454 4.794 4.340 0.000 0.000 0.256 70 Q C 0.364 176.369 176.000 0.008 0.000 0.972 70 Q CA -0.065 55.740 55.803 0.004 0.000 0.889 70 Q CB 1.859 30.600 28.738 0.005 0.000 1.281 70 Q HN 0.845 nan 8.270 nan 0.000 0.456 71 G N 1.553 110.358 108.800 0.007 0.000 2.632 71 G HA2 -0.189 3.771 3.960 0.000 0.000 0.224 71 G HA3 -0.189 3.771 3.960 0.000 0.000 0.224 71 G C -2.495 172.412 174.900 0.012 0.000 1.341 71 G CA -0.953 44.153 45.100 0.010 0.000 0.880 71 G HN 0.491 nan 8.290 nan 0.000 0.566 72 P HA 0.424 nan 4.420 nan 0.000 0.272 72 P C -0.110 177.204 177.300 0.023 0.000 1.223 72 P CA 0.920 64.031 63.100 0.018 0.000 0.784 72 P CB 0.487 32.199 31.700 0.020 0.000 0.923 73 D N 1.868 122.284 120.400 0.026 0.000 3.205 73 D HA -0.118 4.522 4.640 0.000 0.000 0.227 73 D C -1.392 174.925 176.300 0.028 0.000 1.171 73 D CA 0.079 54.101 54.000 0.036 0.000 0.929 73 D CB -0.281 40.548 40.800 0.050 0.000 0.900 73 D HN 0.281 nan 8.370 nan 0.000 0.404 74 P HA -0.069 nan 4.420 nan 0.000 0.247 74 P C 0.266 177.542 177.300 -0.039 0.000 1.225 74 P CA 0.105 63.199 63.100 -0.010 0.000 0.768 74 P CB 0.157 31.847 31.700 -0.016 0.000 1.020 75 R N 2.096 122.580 120.500 -0.026 0.000 2.623 75 R HA 0.152 4.492 4.340 0.000 0.000 0.271 75 R C -1.813 174.407 176.300 -0.133 0.000 1.043 75 R CA -1.311 54.720 56.100 -0.115 0.000 1.083 75 R CB -0.448 29.892 30.300 0.067 0.000 0.974 75 R HN 0.224 nan 8.270 nan 0.000 0.436 76 P HA -0.036 nan 4.420 nan 0.000 0.271 76 P C -0.516 176.786 177.300 0.002 0.000 1.218 76 P CA -0.045 62.963 63.100 -0.153 0.000 0.780 76 P CB 0.728 32.305 31.700 -0.205 0.000 0.901 77 E N 1.643 121.874 120.200 0.051 0.000 2.421 77 E HA 0.044 4.394 4.350 0.000 0.000 0.253 77 E C -0.350 176.281 176.600 0.051 0.000 1.277 77 E CA -0.249 56.200 56.400 0.083 0.000 0.968 77 E CB 0.466 30.223 29.700 0.094 0.000 1.040 77 E HN 0.404 nan 8.360 nan 0.000 0.512 78 Q N 0.073 119.803 119.800 -0.118 0.000 2.413 78 Q HA 0.235 4.575 4.340 0.000 0.000 0.276 78 Q C 0.736 176.530 176.000 -0.344 0.000 1.099 78 Q CA -0.730 54.965 55.803 -0.180 0.000 0.814 78 Q CB 2.193 30.847 28.738 -0.140 0.000 1.379 78 Q HN 0.412 nan 8.270 nan 0.000 0.436 79 V N 0.728 120.550 119.914 -0.153 0.000 2.515 79 V HA -0.102 4.018 4.120 0.000 0.000 0.250 79 V C 0.839 177.022 176.094 0.147 0.000 1.058 79 V CA 1.455 63.763 62.300 0.015 0.000 1.064 79 V CB -0.080 31.774 31.823 0.053 0.000 0.675 79 V HN 0.594 nan 8.190 nan 0.000 0.461 80 I N -0.050 120.495 120.570 -0.041 0.000 2.460 80 I HA 0.287 4.457 4.170 0.000 0.000 0.277 80 I C 0.726 176.772 176.117 -0.118 0.000 1.057 80 I CA -0.361 60.912 61.300 -0.045 0.000 1.179 80 I CB 1.063 38.964 38.000 -0.165 0.000 1.329 80 I HN 0.221 nan 8.210 nan 0.000 0.478 81 H N 2.234 121.303 119.070 -0.001 0.000 2.482 81 H HA 0.088 4.644 4.556 -0.000 0.000 0.286 81 H C 0.132 175.325 175.328 -0.224 0.000 1.017 81 H CA 0.758 56.805 56.048 -0.003 0.000 1.322 81 H CB -0.000 29.895 29.762 0.222 0.000 1.426 81 H HN 0.537 nan 8.280 nan 0.000 0.546 82 H N -0.852 117.902 119.070 -0.526 0.000 3.029 82 H HA 0.440 4.996 4.556 -0.000 0.000 0.358 82 H C -1.938 172.947 175.328 -0.738 0.000 1.129 82 H CA -1.358 54.159 56.048 -0.885 0.000 1.230 82 H CB 1.350 29.887 29.762 -2.041 0.000 1.827 82 H HN 0.074 nan 8.280 nan 0.000 0.530 83 I N 4.167 124.152 120.570 -0.976 0.000 2.560 83 I HA 0.429 4.599 4.170 0.000 0.000 0.283 83 I C -1.781 173.896 176.117 -0.732 0.000 1.115 83 I CA -0.124 60.736 61.300 -0.733 0.000 1.066 83 I CB 0.877 38.590 38.000 -0.478 0.000 1.221 83 I HN 0.667 nan 8.210 nan 0.000 0.450 84 R N 4.992 125.092 120.500 -0.666 0.000 2.575 84 R HA 0.639 4.979 4.340 0.000 0.000 0.293 84 R C -0.781 175.388 176.300 -0.218 0.000 0.983 84 R CA -1.024 54.829 56.100 -0.412 0.000 0.887 84 R CB 1.407 31.497 30.300 -0.350 0.000 1.184 84 R HN 0.658 nan 8.270 nan 0.000 0.445 85 R N 4.419 124.824 120.500 -0.158 0.000 2.491 85 R HA 0.119 4.459 4.340 0.000 0.000 0.283 85 R C 0.245 176.504 176.300 -0.068 0.000 1.072 85 R CA 0.214 56.251 56.100 -0.105 0.000 1.048 85 R CB 0.357 30.603 30.300 -0.089 0.000 0.983 85 R HN 0.609 nan 8.270 nan 0.000 0.450 86 I N 1.240 121.779 120.570 -0.052 0.000 4.518 86 I HA 0.109 4.279 4.170 0.000 0.000 0.231 86 I C 0.328 176.416 176.117 -0.048 0.000 1.003 86 I CA 0.377 61.655 61.300 -0.036 0.000 1.610 86 I CB -1.088 36.899 38.000 -0.022 0.000 1.481 86 I HN 0.629 nan 8.210 nan 0.000 0.462 87 S N 2.940 118.606 115.700 -0.058 0.000 2.509 87 S HA 0.040 4.510 4.470 0.000 0.000 0.287 87 S C 0.025 174.583 174.600 -0.070 0.000 1.248 87 S CA 0.010 58.154 58.200 -0.094 0.000 1.089 87 S CB -0.403 62.724 63.200 -0.122 0.000 0.900 87 S HN 0.164 nan 8.310 nan 0.000 0.496 88 K N 5.369 125.725 120.400 -0.073 0.000 2.211 88 K HA 0.424 4.744 4.320 0.000 0.000 0.237 88 K C -1.689 174.879 176.600 -0.054 0.000 1.002 88 K CA -2.314 53.941 56.287 -0.053 0.000 0.885 88 K CB 0.721 33.194 32.500 -0.045 0.000 1.136 88 K HN 0.295 nan 8.250 nan 0.000 0.448 89 P HA -0.097 nan 4.420 nan 0.000 0.223 89 P C 0.673 177.953 177.300 -0.032 0.000 1.151 89 P CA 1.105 64.186 63.100 -0.031 0.000 0.787 89 P CB 0.165 31.852 31.700 -0.022 0.000 0.788 90 G N -0.741 108.039 108.800 -0.034 0.000 3.434 90 G HA2 0.088 4.048 3.960 0.000 0.000 0.258 90 G HA3 0.088 4.048 3.960 0.000 0.000 0.258 90 G C 0.596 175.474 174.900 -0.037 0.000 1.128 90 G CA -0.247 44.835 45.100 -0.030 0.000 0.792 90 G HN 0.190 nan 8.290 nan 0.000 0.539 91 R N 0.567 121.034 120.500 -0.055 0.000 3.118 91 R HA 0.070 4.410 4.340 0.000 0.000 0.215 91 R C -0.696 175.529 176.300 -0.126 0.000 1.651 91 R CA -0.680 55.377 56.100 -0.072 0.000 1.020 91 R CB 0.224 30.489 30.300 -0.058 0.000 1.526 91 R HN 0.048 nan 8.270 nan 0.000 0.485 92 R N 1.598 121.998 120.500 -0.166 0.000 2.449 92 R HA 0.181 4.521 4.340 0.000 0.000 0.296 92 R C -0.103 175.880 176.300 -0.529 0.000 1.047 92 R CA -0.205 55.690 56.100 -0.342 0.000 1.018 92 R CB 0.760 30.865 30.300 -0.326 0.000 0.962 92 R HN 0.087 nan 8.270 nan 0.000 0.428 93 V N 5.170 124.743 119.914 -0.569 0.000 2.435 93 V HA 0.411 4.531 4.120 0.000 0.000 0.290 93 V C -0.721 175.026 176.094 -0.579 0.000 1.030 93 V CA -0.580 61.456 62.300 -0.441 0.000 0.881 93 V CB 1.027 32.737 31.823 -0.189 0.000 0.983 93 V HN 0.539 nan 8.190 nan 0.000 0.445 94 Y N 2.830 123.136 120.300 0.011 0.000 2.605 94 Y HA 0.830 5.380 4.550 -0.000 0.000 0.343 94 Y C -0.060 175.848 175.900 0.013 0.000 1.036 94 Y CA -1.212 56.895 58.100 0.011 0.000 1.065 94 Y CB 2.303 40.767 38.460 0.007 0.000 1.288 94 Y HN 0.509 nan 8.280 nan 0.000 0.481 95 V N -1.419 118.614 119.914 0.199 0.000 3.120 95 V HA 1.004 5.124 4.120 0.000 0.000 0.303 95 V C -0.256 175.886 176.094 0.081 0.000 1.238 95 V CA -0.944 61.421 62.300 0.109 0.000 1.008 95 V CB 1.420 33.291 31.823 0.080 0.000 1.064 95 V HN 1.004 nan 8.190 nan 0.000 0.434 96 G N 0.114 108.948 108.800 0.056 0.000 2.528 96 G HA2 0.476 4.436 3.960 0.000 0.000 0.289 96 G HA3 0.476 4.436 3.960 0.000 0.000 0.289 96 G C 0.700 175.622 174.900 0.037 0.000 1.192 96 G CA 0.034 45.157 45.100 0.038 0.000 0.921 96 G HN 1.411 nan 8.290 nan 0.000 0.512 97 V N 0.414 120.346 119.914 0.029 0.000 2.407 97 V HA -0.126 3.994 4.120 0.000 0.000 0.248 97 V C 2.702 178.812 176.094 0.027 0.000 1.055 97 V CA 2.611 64.928 62.300 0.028 0.000 1.049 97 V CB -0.518 31.319 31.823 0.023 0.000 0.662 97 V HN 0.850 nan 8.190 nan 0.000 0.455 98 K N 0.113 120.527 120.400 0.023 0.000 2.515 98 K HA -0.048 4.272 4.320 0.000 0.000 0.196 98 K C 0.484 177.098 176.600 0.023 0.000 1.038 98 K CA 1.165 57.464 56.287 0.020 0.000 0.967 98 K CB -0.155 32.355 32.500 0.017 0.000 0.780 98 K HN 0.563 nan 8.250 nan 0.000 0.483 99 E N 1.606 121.823 120.200 0.028 0.000 3.568 99 E HA 0.310 4.660 4.350 0.000 0.000 0.213 99 E C -1.059 175.563 176.600 0.036 0.000 1.197 99 E CA -0.191 56.228 56.400 0.031 0.000 1.126 99 E CB 0.691 30.411 29.700 0.034 0.000 1.285 99 E HN 0.210 nan 8.360 nan 0.000 0.418 100 I N 1.715 122.306 120.570 0.034 0.000 2.418 100 I HA 0.329 4.499 4.170 0.000 0.000 0.287 100 I C -2.268 173.871 176.117 0.037 0.000 1.008 100 I CA -2.563 58.761 61.300 0.039 0.000 1.104 100 I CB 1.639 39.664 38.000 0.041 0.000 1.264 100 I HN -0.011 nan 8.210 nan 0.000 0.438 101 P HA -0.009 nan 4.420 nan 0.000 0.264 101 P C -0.775 176.551 177.300 0.043 0.000 1.179 101 P CA -0.087 63.038 63.100 0.043 0.000 0.763 101 P CB 0.399 32.131 31.700 0.053 0.000 0.806 102 R N 2.178 122.698 120.500 0.034 0.000 2.666 102 R HA 0.267 4.607 4.340 0.000 0.000 0.275 102 R C -0.854 175.461 176.300 0.026 0.000 1.266 102 R CA -0.553 55.563 56.100 0.027 0.000 1.401 102 R CB -0.317 29.989 30.300 0.011 0.000 1.145 102 R HN 0.195 nan 8.270 nan 0.000 0.581 103 V N 3.066 123.013 119.914 0.056 0.000 2.540 103 V HA -0.000 4.120 4.120 0.000 0.000 0.297 103 V C 1.086 177.182 176.094 0.004 0.000 1.024 103 V CA -0.241 62.105 62.300 0.078 0.000 1.105 103 V CB 0.380 32.304 31.823 0.169 0.000 0.938 103 V HN 0.708 nan 8.190 nan 0.000 0.482 104 R N 3.466 123.895 120.500 -0.118 0.000 3.301 104 R HA -0.247 4.093 4.340 0.000 0.000 0.249 104 R C 1.153 177.354 176.300 -0.165 0.000 0.964 104 R CA 0.994 56.917 56.100 -0.295 0.000 0.653 104 R CB -1.667 28.366 30.300 -0.444 0.000 1.043 104 R HN 0.902 nan 8.270 nan 0.000 0.454 105 R N -2.300 118.135 120.500 -0.109 0.000 4.024 105 R HA -0.272 4.068 4.340 0.000 0.000 0.391 105 R C 1.108 177.385 176.300 -0.039 0.000 1.157 105 R CA 2.924 58.981 56.100 -0.071 0.000 1.215 105 R CB -1.581 28.665 30.300 -0.089 0.000 1.738 105 R HN 1.256 nan 8.270 nan 0.000 0.566 106 G N -2.527 106.259 108.800 -0.023 0.000 3.006 106 G HA2 -0.217 3.743 3.960 0.000 0.000 0.195 106 G HA3 -0.217 3.743 3.960 0.000 0.000 0.195 106 G C 0.803 175.720 174.900 0.029 0.000 1.034 106 G CA 0.080 45.184 45.100 0.007 0.000 0.807 106 G HN 0.191 nan 8.290 nan 0.000 0.469 107 L N 1.565 122.794 121.223 0.011 0.000 2.131 107 L HA 0.237 4.577 4.340 0.000 0.000 0.210 107 L C 1.953 178.905 176.870 0.137 0.000 1.092 107 L CA 1.157 56.024 54.840 0.045 0.000 0.759 107 L CB -0.930 41.131 42.059 0.004 0.000 0.903 107 L HN 0.397 nan 8.230 nan 0.000 0.435 108 G N -0.272 108.617 108.800 0.148 0.000 2.528 108 G HA2 0.507 4.467 3.960 0.000 0.000 0.289 108 G HA3 0.507 4.467 3.960 0.000 0.000 0.289 108 G C -0.832 174.221 174.900 0.255 0.000 1.192 108 G CA -0.451 44.828 45.100 0.299 0.000 0.921 108 G HN 0.018 nan 8.290 nan 0.000 0.512 109 I N -0.692 120.056 120.570 0.297 0.000 2.863 109 I HA 0.748 4.918 4.170 0.000 0.000 0.311 109 I C -0.491 175.712 176.117 0.142 0.000 1.026 109 I CA -1.326 60.103 61.300 0.214 0.000 1.077 109 I CB 2.239 40.408 38.000 0.281 0.000 1.262 109 I HN 0.609 nan 8.210 nan 0.000 0.461 110 A N 7.185 130.065 122.820 0.100 0.000 2.611 110 A HA 0.517 4.837 4.320 0.000 0.000 0.282 110 A C -0.819 176.794 177.584 0.049 0.000 1.114 110 A CA -0.504 51.572 52.037 0.066 0.000 0.800 110 A CB 0.284 19.329 19.000 0.075 0.000 1.325 110 A HN 0.580 nan 8.150 nan 0.000 0.411 111 I N 1.895 122.478 120.570 0.022 0.000 2.945 111 I HA 0.642 4.812 4.170 0.000 0.000 0.292 111 I C -0.056 176.080 176.117 0.031 0.000 1.093 111 I CA -0.594 60.717 61.300 0.017 0.000 1.336 111 I CB 1.042 39.028 38.000 -0.024 0.000 1.435 111 I HN 0.706 nan 8.210 nan 0.000 0.593 112 L N 0.505 121.757 121.223 0.048 0.000 2.781 112 L HA 0.363 4.703 4.340 0.000 0.000 0.256 112 L C -0.742 176.193 176.870 0.109 0.000 0.930 112 L CA -0.675 54.213 54.840 0.080 0.000 0.967 112 L CB 1.421 43.526 42.059 0.078 0.000 1.551 112 L HN 0.441 nan 8.230 nan 0.000 0.445 113 S N 1.175 116.971 115.700 0.160 0.000 2.499 113 S HA 0.778 5.248 4.470 0.000 0.000 0.275 113 S C 0.062 174.732 174.600 0.117 0.000 1.257 113 S CA 0.557 58.865 58.200 0.179 0.000 1.050 113 S CB 0.469 63.821 63.200 0.253 0.000 0.937 113 S HN 1.000 nan 8.310 nan 0.000 0.490 114 T N 0.752 115.359 114.554 0.088 0.000 2.888 114 T HA 0.454 4.804 4.350 0.000 0.000 0.288 114 T C 0.941 175.662 174.700 0.036 0.000 1.063 114 T CA -0.205 61.927 62.100 0.054 0.000 1.010 114 T CB 1.057 69.954 68.868 0.048 0.000 1.214 114 T HN 0.575 nan 8.240 nan 0.000 0.533 115 S N -0.822 114.887 115.700 0.014 0.000 2.660 115 S HA 0.139 4.609 4.470 0.000 0.000 0.228 115 S C 0.826 175.435 174.600 0.014 0.000 0.966 115 S CA 0.010 58.213 58.200 0.005 0.000 0.940 115 S CB -0.616 62.578 63.200 -0.011 0.000 0.773 115 S HN 0.725 nan 8.310 nan 0.000 0.535 116 K N 0.848 121.263 120.400 0.026 0.000 2.564 116 K HA 0.416 4.736 4.320 0.000 0.000 0.205 116 K C 0.465 177.088 176.600 0.040 0.000 1.053 116 K CA 0.157 56.461 56.287 0.028 0.000 1.072 116 K CB 0.813 33.328 32.500 0.025 0.000 0.822 116 K HN 0.495 nan 8.250 nan 0.000 0.497 117 G N 0.377 109.208 108.800 0.052 0.000 2.603 117 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 117 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 117 G C -0.748 174.203 174.900 0.084 0.000 1.286 117 G CA -1.063 44.079 45.100 0.070 0.000 0.871 117 G HN -0.059 nan 8.290 nan 0.000 0.568 118 V N 1.498 121.470 119.914 0.097 0.000 2.446 118 V HA 0.467 4.587 4.120 0.000 0.000 0.276 118 V C 1.044 177.171 176.094 0.055 0.000 1.030 118 V CA 0.392 62.743 62.300 0.085 0.000 1.033 118 V CB -0.133 31.718 31.823 0.047 0.000 0.993 118 V HN 0.665 nan 8.190 nan 0.000 0.477 119 L N 4.077 125.333 121.223 0.056 0.000 2.256 119 L HA 0.797 5.137 4.340 0.000 0.000 0.261 119 L C 0.343 177.242 176.870 0.050 0.000 1.022 119 L CA -0.821 54.049 54.840 0.050 0.000 0.828 119 L CB 2.247 44.336 42.059 0.049 0.000 1.374 119 L HN 0.591 nan 8.230 nan 0.000 0.436 120 T N -4.128 110.458 114.554 0.053 0.000 2.943 120 T HA 0.180 4.530 4.350 0.000 0.000 0.284 120 T C 0.747 175.482 174.700 0.058 0.000 1.015 120 T CA -0.391 61.745 62.100 0.060 0.000 1.042 120 T CB 1.450 70.363 68.868 0.075 0.000 1.055 120 T HN 0.771 nan 8.240 nan 0.000 0.500 121 D N 2.264 122.701 120.400 0.062 0.000 2.230 121 D HA -0.319 4.321 4.640 0.000 0.000 0.189 121 D C 1.760 178.089 176.300 0.050 0.000 1.006 121 D CA 1.626 55.660 54.000 0.057 0.000 0.853 121 D CB -0.394 40.444 40.800 0.062 0.000 0.959 121 D HN 0.679 nan 8.370 nan 0.000 0.449 122 R N 0.845 121.376 120.500 0.051 0.000 2.088 122 R HA -0.104 4.236 4.340 0.000 0.000 0.232 122 R C 2.735 179.058 176.300 0.039 0.000 1.136 122 R CA 1.712 57.837 56.100 0.042 0.000 0.926 122 R CB -0.375 29.951 30.300 0.043 0.000 0.837 122 R HN 0.431 nan 8.270 nan 0.000 0.429 123 E N 0.436 120.661 120.200 0.042 0.000 2.130 123 E HA -0.239 4.111 4.350 0.000 0.000 0.196 123 E C 2.012 178.634 176.600 0.036 0.000 0.998 123 E CA 1.319 57.742 56.400 0.038 0.000 0.806 123 E CB -0.169 29.556 29.700 0.041 0.000 0.738 123 E HN 0.404 nan 8.360 nan 0.000 0.459 124 A N 1.425 124.269 122.820 0.040 0.000 1.873 124 A HA -0.163 4.157 4.320 0.000 0.000 0.215 124 A C 2.119 179.723 177.584 0.034 0.000 1.186 124 A CA 1.267 53.327 52.037 0.039 0.000 0.616 124 A CB -0.392 18.635 19.000 0.045 0.000 0.823 124 A HN 0.056 nan 8.150 nan 0.000 0.442 125 R N -0.288 120.232 120.500 0.033 0.000 2.120 125 R HA -0.135 4.205 4.340 0.000 0.000 0.234 125 R C 2.200 178.515 176.300 0.024 0.000 1.123 125 R CA 1.709 57.826 56.100 0.029 0.000 0.975 125 R CB -0.194 30.122 30.300 0.028 0.000 0.866 125 R HN 0.579 nan 8.270 nan 0.000 0.446 126 K N 0.170 120.585 120.400 0.025 0.000 1.973 126 K HA -0.112 4.208 4.320 0.000 0.000 0.212 126 K C 1.858 178.470 176.600 0.020 0.000 1.047 126 K CA 1.154 57.454 56.287 0.022 0.000 0.937 126 K CB -0.042 32.471 32.500 0.023 0.000 0.721 126 K HN 0.107 nan 8.250 nan 0.000 0.440 127 L N 0.347 121.583 121.223 0.022 0.000 2.353 127 L HA -0.053 4.287 4.340 0.000 0.000 0.220 127 L C 1.090 177.971 176.870 0.018 0.000 1.133 127 L CA 1.802 56.653 54.840 0.020 0.000 0.798 127 L CB -1.498 40.574 42.059 0.022 0.000 0.922 127 L HN 0.703 nan 8.230 nan 0.000 0.445 128 G N 0.739 109.551 108.800 0.020 0.000 2.289 128 G HA2 -0.165 3.795 3.960 0.000 0.000 0.280 128 G HA3 -0.165 3.795 3.960 0.000 0.000 0.280 128 G C 0.083 174.994 174.900 0.018 0.000 1.089 128 G CA 0.403 45.514 45.100 0.018 0.000 0.939 128 G HN 0.421 nan 8.290 nan 0.000 0.499 129 V N -2.665 117.263 119.914 0.022 0.000 3.130 129 V HA 1.073 5.193 4.120 0.000 0.000 0.310 129 V C 0.552 176.664 176.094 0.029 0.000 1.158 129 V CA -0.188 62.125 62.300 0.021 0.000 1.029 129 V CB 1.948 33.783 31.823 0.020 0.000 1.057 129 V HN 1.476 nan 8.190 nan 0.000 0.436 130 G N -1.035 107.782 108.800 0.028 0.000 2.644 130 G HA2 0.961 4.921 3.960 0.000 0.000 0.307 130 G HA3 0.961 4.921 3.960 0.000 0.000 0.307 130 G C -0.265 174.664 174.900 0.048 0.000 1.250 130 G CA -0.411 44.714 45.100 0.042 0.000 0.996 130 G HN 1.793 nan 8.290 nan 0.000 0.489 131 G N -1.427 107.424 108.800 0.084 0.000 2.427 131 G HA2 0.401 4.361 3.960 0.000 0.000 0.306 131 G HA3 0.401 4.361 3.960 0.000 0.000 0.306 131 G C -1.276 173.762 174.900 0.230 0.000 1.280 131 G CA -0.680 44.488 45.100 0.114 0.000 0.837 131 G HN 0.644 nan 8.290 nan 0.000 0.482 132 E N 0.679 121.055 120.200 0.292 0.000 1.985 132 E HA 0.175 4.525 4.350 0.000 0.000 0.268 132 E C 0.291 176.975 176.600 0.139 0.000 1.219 132 E CA -0.391 56.192 56.400 0.304 0.000 0.942 132 E CB 0.128 30.020 29.700 0.320 0.000 1.045 132 E HN 0.424 nan 8.360 nan 0.000 0.413 133 L N 6.679 127.953 121.223 0.086 0.000 2.745 133 L HA -0.114 4.226 4.340 0.000 0.000 0.273 133 L C 0.924 177.811 176.870 0.028 0.000 1.156 133 L CA -0.425 54.446 54.840 0.050 0.000 0.982 133 L CB 0.247 42.324 42.059 0.030 0.000 1.295 133 L HN 0.747 nan 8.230 nan 0.000 0.483 134 I N 4.471 125.065 120.570 0.041 0.000 2.233 134 I HA -0.106 4.064 4.170 0.000 0.000 0.243 134 I C 1.086 177.191 176.117 -0.020 0.000 1.093 134 I CA 1.141 62.456 61.300 0.024 0.000 1.380 134 I CB -1.119 36.895 38.000 0.022 0.000 1.067 134 I HN 0.866 nan 8.210 nan 0.000 0.413 135 C N -0.589 118.694 119.300 -0.029 0.000 3.209 135 C HA 0.558 5.018 4.460 0.000 0.000 0.353 135 C C -1.132 173.831 174.990 -0.045 0.000 1.436 135 C CA -1.078 57.906 59.018 -0.057 0.000 1.186 135 C CB 1.220 28.893 27.740 -0.111 0.000 1.550 135 C HN 0.532 nan 8.230 nan 0.000 0.435 136 E N 0.774 120.933 120.200 -0.069 0.000 2.288 136 E HA 0.841 5.191 4.350 0.000 0.000 0.268 136 E C -1.420 175.086 176.600 -0.157 0.000 0.885 136 E CA -0.814 55.575 56.400 -0.020 0.000 0.767 136 E CB 2.293 32.060 29.700 0.111 0.000 1.220 136 E HN 0.921 nan 8.360 nan 0.000 0.427 137 V N 2.183 122.022 119.914 -0.125 0.000 2.808 137 V HA 0.635 4.755 4.120 0.000 0.000 0.308 137 V C -0.750 175.309 176.094 -0.058 0.000 1.099 137 V CA -0.698 61.385 62.300 -0.362 0.000 0.920 137 V CB 1.140 32.550 31.823 -0.689 0.000 1.014 137 V HN 0.927 nan 8.190 nan 0.000 0.425 138 W N 0.000 121.281 121.300 -0.031 0.000 2.388 138 W HA 0.000 4.660 4.660 0.000 0.000 0.303 138 W CA 0.000 57.463 57.345 0.197 0.000 1.226 138 W CB 0.000 29.542 29.460 0.137 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535