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 1cnh_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIEF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.334 175.328 0.011 0.000 0.993 4 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 4 H CB 0.000 29.697 29.762 -0.108 0.000 1.292 5 W N 1.396 122.751 121.300 0.091 0.000 2.161 5 W HA 0.676 5.344 4.660 0.013 0.000 0.344 5 W C -0.300 176.211 176.519 -0.013 0.000 1.262 5 W CA -0.089 57.250 57.345 -0.009 0.000 1.270 5 W CB 0.227 29.462 29.460 -0.374 0.000 1.126 5 W HN 0.802 nan 8.180 nan 0.000 0.598 6 G N 0.733 109.646 108.800 0.189 0.000 2.588 6 G HA2 0.389 4.334 3.960 -0.025 0.000 0.281 6 G HA3 0.389 4.334 3.960 -0.025 0.000 0.281 6 G C -1.941 172.882 174.900 -0.129 0.000 1.223 6 G CA -0.733 44.277 45.100 -0.149 0.000 0.871 6 G HN 0.448 nan 8.290 nan 0.000 0.492 7 Y N 0.788 121.081 120.300 -0.012 0.000 2.719 7 Y HA 0.482 5.010 4.550 -0.038 0.000 0.251 7 Y C 1.394 177.248 175.900 -0.077 0.000 1.159 7 Y CA -0.180 57.922 58.100 0.003 0.000 1.166 7 Y CB 1.047 39.505 38.460 -0.004 0.000 1.219 7 Y HN 0.663 nan 8.280 nan 0.000 0.551 8 G N 0.239 109.042 108.800 0.005 0.000 2.535 8 G HA2 0.188 4.133 3.960 -0.025 0.000 0.303 8 G HA3 0.188 4.133 3.960 -0.025 0.000 0.303 8 G C 0.627 175.503 174.900 -0.039 0.000 1.237 8 G CA -0.580 44.515 45.100 -0.008 0.000 0.986 8 G HN 0.207 nan 8.290 nan 0.000 0.494 9 K N -1.077 119.272 120.400 -0.085 0.000 2.147 9 K HA -0.081 4.224 4.320 -0.025 0.000 0.205 9 K C 1.745 178.149 176.600 -0.327 0.000 1.049 9 K CA 1.386 57.552 56.287 -0.202 0.000 0.936 9 K CB -0.044 32.269 32.500 -0.311 0.000 0.722 9 K HN 0.590 nan 8.250 nan 0.000 0.446 10 H N -0.157 118.843 119.070 -0.116 0.000 2.575 10 H HA 0.063 4.602 4.556 -0.027 0.000 0.267 10 H C 0.673 175.665 175.328 -0.560 0.000 0.966 10 H CA 0.572 56.431 56.048 -0.316 0.000 1.165 10 H CB 0.315 29.975 29.762 -0.170 0.000 1.433 10 H HN 0.309 nan 8.280 nan 0.000 0.544 11 N N -0.621 117.946 118.700 -0.222 0.000 2.142 11 N HA 0.086 4.811 4.740 -0.025 0.000 0.233 11 N C 0.636 176.257 175.510 0.184 0.000 1.335 11 N CA 0.200 53.219 53.050 -0.051 0.000 0.837 11 N CB -0.127 38.379 38.487 0.031 0.000 1.238 11 N HN 0.142 nan 8.380 nan 0.000 0.501 12 G N 1.475 110.328 108.800 0.089 0.000 2.611 12 G HA2 0.279 4.225 3.960 -0.025 0.000 0.273 12 G HA3 0.279 4.225 3.960 -0.025 0.000 0.273 12 G C -1.451 173.176 174.900 -0.454 0.000 1.305 12 G CA -0.993 44.092 45.100 -0.025 0.000 1.010 12 G HN -0.073 nan 8.290 nan 0.000 0.509 13 P HA -0.176 nan 4.420 nan 0.000 0.218 13 P C 1.754 178.548 177.300 -0.843 0.000 1.152 13 P CA 1.706 63.780 63.100 -1.710 0.000 0.857 13 P CB 0.158 31.210 31.700 -1.079 0.000 0.787 14 E N -1.611 118.335 120.200 -0.424 0.000 2.418 14 E HA -0.193 4.142 4.350 -0.025 0.000 0.197 14 E C 1.271 177.776 176.600 -0.158 0.000 1.026 14 E CA 1.291 57.538 56.400 -0.256 0.000 0.862 14 E CB -1.135 28.404 29.700 -0.268 0.000 0.799 14 E HN 0.503 nan 8.360 nan 0.000 0.518 15 H N -1.517 117.526 119.070 -0.044 0.000 2.648 15 H HA 0.067 4.609 4.556 -0.023 0.000 0.265 15 H C 1.026 176.436 175.328 0.137 0.000 0.961 15 H CA 0.001 56.084 56.048 0.059 0.000 1.185 15 H CB 0.068 29.881 29.762 0.085 0.000 1.449 15 H HN 0.168 nan 8.280 nan 0.000 0.523 16 W N 1.984 123.377 121.300 0.155 0.000 2.342 16 W HA -0.170 4.477 4.660 -0.022 0.000 0.297 16 W C 2.442 179.039 176.519 0.130 0.000 1.213 16 W CA 1.463 58.898 57.345 0.149 0.000 1.251 16 W CB -1.303 28.196 29.460 0.066 0.000 1.136 16 W HN 0.574 nan 8.180 nan 0.000 0.526 17 H N -0.601 118.642 119.070 0.287 0.000 2.460 17 H HA -0.101 4.441 4.556 -0.024 0.000 0.297 17 H C 1.823 177.216 175.328 0.109 0.000 1.103 17 H CA 2.014 58.165 56.048 0.171 0.000 1.292 17 H CB -0.745 29.068 29.762 0.084 0.000 1.376 17 H HN 0.060 nan 8.280 nan 0.000 0.531 18 K N 0.037 120.141 120.400 -0.492 0.000 2.097 18 K HA -0.108 4.198 4.320 -0.025 0.000 0.206 18 K C 1.234 177.717 176.600 -0.194 0.000 1.049 18 K CA 1.504 57.596 56.287 -0.326 0.000 0.933 18 K CB 0.145 32.459 32.500 -0.311 0.000 0.717 18 K HN 0.473 nan 8.250 nan 0.000 0.442 19 D N -0.880 119.383 120.400 -0.229 0.000 2.355 19 D HA 0.039 4.664 4.640 -0.025 0.000 0.206 19 D C -0.348 175.410 176.300 -0.904 0.000 1.010 19 D CA 0.648 54.318 54.000 -0.550 0.000 0.875 19 D CB 0.515 40.913 40.800 -0.670 0.000 0.966 19 D HN 0.035 nan 8.370 nan 0.000 0.512 20 F N 0.060 120.000 119.950 -0.016 0.000 2.686 20 F HA 0.301 4.811 4.527 -0.027 0.000 0.365 20 F C -1.934 173.892 175.800 0.043 0.000 1.196 20 F CA -1.971 56.019 58.000 -0.017 0.000 1.198 20 F CB 1.862 40.816 39.000 -0.077 0.000 1.454 20 F HN -0.261 nan 8.300 nan 0.000 0.539 21 P HA -0.216 nan 4.420 nan 0.000 0.217 21 P C 2.038 179.419 177.300 0.136 0.000 1.148 21 P CA 1.338 64.517 63.100 0.131 0.000 0.828 21 P CB 0.418 32.160 31.700 0.071 0.000 0.783 22 I N -1.150 119.499 120.570 0.131 0.000 3.010 22 I HA -0.225 3.931 4.170 -0.025 0.000 0.271 22 I C 1.737 177.922 176.117 0.113 0.000 1.293 22 I CA 0.583 61.945 61.300 0.103 0.000 1.452 22 I CB -0.196 37.854 38.000 0.084 0.000 1.082 22 I HN -0.093 nan 8.210 nan 0.000 0.484 23 A N 0.456 123.374 122.820 0.162 0.000 2.076 23 A HA -0.169 4.136 4.320 -0.025 0.000 0.220 23 A C 1.845 179.492 177.584 0.106 0.000 1.160 23 A CA 1.264 53.401 52.037 0.167 0.000 0.653 23 A CB -0.208 18.950 19.000 0.264 0.000 0.801 23 A HN 0.337 nan 8.150 nan 0.000 0.455 24 K N 0.316 120.768 120.400 0.087 0.000 2.437 24 K HA 0.179 4.484 4.320 -0.025 0.000 0.205 24 K C 0.900 177.522 176.600 0.037 0.000 1.026 24 K CA 0.419 56.728 56.287 0.037 0.000 1.153 24 K CB -0.152 32.356 32.500 0.013 0.000 0.863 24 K HN 0.344 nan 8.250 nan 0.000 0.502 25 G N 1.285 110.117 108.800 0.054 0.000 2.683 25 G HA2 -0.025 3.920 3.960 -0.025 0.000 0.260 25 G HA3 -0.025 3.920 3.960 -0.025 0.000 0.260 25 G C 0.554 175.481 174.900 0.046 0.000 1.238 25 G CA -0.287 44.843 45.100 0.050 0.000 0.934 25 G HN 0.065 nan 8.290 nan 0.000 0.534 26 E N -0.797 119.432 120.200 0.048 0.000 2.479 26 E HA 0.027 4.362 4.350 -0.025 0.000 0.193 26 E C 1.391 178.034 176.600 0.072 0.000 1.049 26 E CA 0.108 56.538 56.400 0.049 0.000 0.870 26 E CB 0.662 30.387 29.700 0.042 0.000 0.944 26 E HN 0.511 nan 8.360 nan 0.000 0.492 27 R N 1.269 121.823 120.500 0.089 0.000 2.688 27 R HA 0.087 4.412 4.340 -0.025 0.000 0.396 27 R C -0.388 176.009 176.300 0.162 0.000 1.081 27 R CA -0.142 56.037 56.100 0.132 0.000 1.093 27 R CB 0.287 30.658 30.300 0.118 0.000 1.338 27 R HN -0.097 nan 8.270 nan 0.000 0.613 28 Q N 0.414 120.294 119.800 0.134 0.000 2.299 28 Q HA 0.322 4.647 4.340 -0.025 0.000 0.246 28 Q C -0.515 175.576 176.000 0.151 0.000 0.935 28 Q CA 0.101 55.984 55.803 0.133 0.000 0.887 28 Q CB 2.132 30.921 28.738 0.085 0.000 1.223 28 Q HN 0.186 nan 8.270 nan 0.000 0.439 29 S N 2.101 117.886 115.700 0.142 0.000 2.600 29 S HA 0.660 5.115 4.470 -0.025 0.000 0.300 29 S C -2.343 172.226 174.600 -0.051 0.000 1.087 29 S CA -1.133 57.090 58.200 0.039 0.000 0.965 29 S CB 2.088 65.311 63.200 0.039 0.000 1.089 29 S HN 0.455 nan 8.310 nan 0.000 0.496 30 P HA 0.503 nan 4.420 nan 0.000 0.282 30 P C -0.970 176.128 177.300 -0.337 0.000 1.287 30 P CA -0.421 62.321 63.100 -0.597 0.000 0.792 30 P CB 0.618 31.812 31.700 -0.843 0.000 1.163 31 V N -4.298 115.402 119.914 -0.358 0.000 3.160 31 V HA 0.565 4.670 4.120 -0.025 0.000 0.310 31 V C -0.889 175.117 176.094 -0.146 0.000 1.181 31 V CA -1.088 61.073 62.300 -0.232 0.000 1.047 31 V CB 1.489 33.085 31.823 -0.378 0.000 1.068 31 V HN 0.441 nan 8.190 nan 0.000 0.441 32 D N 0.818 121.136 120.400 -0.138 0.000 2.264 32 D HA 0.464 5.089 4.640 -0.025 0.000 0.250 32 D C -0.404 175.791 176.300 -0.174 0.000 1.113 32 D CA -0.191 53.742 54.000 -0.112 0.000 0.871 32 D CB 1.002 41.745 40.800 -0.096 0.000 1.167 32 D HN 0.649 nan 8.370 nan 0.000 0.447 33 I N 3.456 123.898 120.570 -0.213 0.000 2.291 33 I HA 0.123 4.278 4.170 -0.025 0.000 0.290 33 I C 0.127 176.052 176.117 -0.320 0.000 1.050 33 I CA -0.562 60.518 61.300 -0.367 0.000 1.245 33 I CB 0.914 38.514 38.000 -0.667 0.000 1.405 33 I HN 0.349 nan 8.210 nan 0.000 0.478 34 D N 5.440 125.707 120.400 -0.222 0.000 2.352 34 D HA 0.022 4.647 4.640 -0.025 0.000 0.245 34 D C 1.433 177.645 176.300 -0.147 0.000 1.224 34 D CA -0.130 53.791 54.000 -0.132 0.000 0.879 34 D CB 1.300 42.066 40.800 -0.057 0.000 1.057 34 D HN 0.660 nan 8.370 nan 0.000 0.491 35 T N 1.143 115.587 114.554 -0.185 0.000 2.929 35 T HA -0.162 4.173 4.350 -0.025 0.000 0.271 35 T C 1.297 175.889 174.700 -0.179 0.000 1.085 35 T CA 1.159 63.169 62.100 -0.149 0.000 1.125 35 T CB -0.347 68.446 68.868 -0.126 0.000 0.874 35 T HN 0.500 nan 8.240 nan 0.000 0.494 36 H N 0.900 119.991 119.070 0.037 0.000 2.544 36 H HA 0.196 4.737 4.556 -0.025 0.000 0.269 36 H C 2.406 177.746 175.328 0.019 0.000 0.970 36 H CA 1.253 57.321 56.048 0.032 0.000 1.219 36 H CB 0.327 30.101 29.762 0.020 0.000 1.421 36 H HN 0.597 nan 8.280 nan 0.000 0.555 37 T N -2.288 112.321 114.554 0.092 0.000 3.054 37 T HA 0.424 4.759 4.350 -0.025 0.000 0.255 37 T C 0.995 175.716 174.700 0.034 0.000 1.035 37 T CA -0.093 62.039 62.100 0.055 0.000 0.941 37 T CB 0.027 68.915 68.868 0.033 0.000 1.026 37 T HN 0.266 nan 8.240 nan 0.000 0.533 38 A N 1.558 124.397 122.820 0.030 0.000 2.425 38 A HA 0.523 4.828 4.320 -0.025 0.000 0.249 38 A C 0.193 177.811 177.584 0.057 0.000 1.084 38 A CA -0.436 51.631 52.037 0.051 0.000 0.781 38 A CB 0.220 19.282 19.000 0.102 0.000 1.019 38 A HN 0.514 nan 8.150 nan 0.000 0.490 39 K N 1.764 122.197 120.400 0.054 0.000 2.213 39 K HA 0.315 4.620 4.320 -0.025 0.000 0.270 39 K C -1.112 175.501 176.600 0.022 0.000 1.002 39 K CA -0.548 55.763 56.287 0.040 0.000 0.868 39 K CB 0.637 33.153 32.500 0.026 0.000 1.093 39 K HN 0.672 nan 8.250 nan 0.000 0.454 40 Y N 3.568 123.808 120.300 -0.101 0.000 2.544 40 Y HA 0.052 4.587 4.550 -0.025 0.000 0.330 40 Y C -0.590 175.256 175.900 -0.091 0.000 1.136 40 Y CA -0.015 57.993 58.100 -0.152 0.000 1.417 40 Y CB 0.567 38.938 38.460 -0.149 0.000 1.229 40 Y HN 0.538 nan 8.280 nan 0.000 0.532 41 D N 9.236 129.214 120.400 -0.703 0.000 2.446 41 D HA 0.268 4.893 4.640 -0.025 0.000 0.251 41 D C -2.097 173.723 176.300 -0.800 0.000 1.137 41 D CA -2.421 51.227 54.000 -0.587 0.000 0.890 41 D CB 1.453 42.101 40.800 -0.253 0.000 1.071 41 D HN 0.390 nan 8.370 nan 0.000 0.528 42 P HA -0.094 nan 4.420 nan 0.000 0.236 42 P C 0.799 177.968 177.300 -0.218 0.000 1.172 42 P CA 0.484 63.269 63.100 -0.526 0.000 0.759 42 P CB 0.166 31.717 31.700 -0.249 0.000 0.843 43 S N -1.550 114.032 115.700 -0.197 0.000 2.575 43 S HA 0.101 4.556 4.470 -0.025 0.000 0.215 43 S C 0.808 175.369 174.600 -0.066 0.000 0.966 43 S CA -0.364 57.778 58.200 -0.097 0.000 0.911 43 S CB -0.800 62.355 63.200 -0.074 0.000 0.780 43 S HN 0.059 nan 8.310 nan 0.000 0.514 44 L N 2.623 123.793 121.223 -0.089 0.000 2.313 44 L HA 0.316 4.641 4.340 -0.025 0.000 0.282 44 L C 0.315 177.203 176.870 0.030 0.000 1.092 44 L CA -0.372 54.463 54.840 -0.008 0.000 0.831 44 L CB 0.813 42.861 42.059 -0.019 0.000 1.159 44 L HN 0.156 nan 8.230 nan 0.000 0.442 45 K N 4.386 124.823 120.400 0.062 0.000 2.138 45 K HA 0.316 4.621 4.320 -0.025 0.000 0.251 45 K C -2.293 174.376 176.600 0.115 0.000 1.015 45 K CA -1.553 54.768 56.287 0.057 0.000 0.917 45 K CB 0.179 32.696 32.500 0.027 0.000 1.021 45 K HN 0.282 nan 8.250 nan 0.000 0.485 46 P HA 0.071 nan 4.420 nan 0.000 0.274 46 P C -0.547 176.785 177.300 0.053 0.000 1.231 46 P CA -0.226 62.935 63.100 0.102 0.000 0.790 46 P CB 0.512 32.237 31.700 0.042 0.000 0.951 47 L N 1.391 122.640 121.223 0.044 0.000 2.439 47 L HA 0.201 4.526 4.340 -0.025 0.000 0.269 47 L C 0.728 177.530 176.870 -0.115 0.000 1.179 47 L CA 0.441 55.214 54.840 -0.112 0.000 0.828 47 L CB 0.563 42.511 42.059 -0.184 0.000 1.106 47 L HN 0.370 nan 8.230 nan 0.000 0.467 48 S N 2.659 118.265 115.700 -0.157 0.000 2.669 48 S HA 0.488 4.943 4.470 -0.025 0.000 0.315 48 S C -0.812 173.658 174.600 -0.217 0.000 1.106 48 S CA -0.643 57.467 58.200 -0.150 0.000 1.107 48 S CB 0.888 64.022 63.200 -0.110 0.000 0.990 48 S HN 0.268 nan 8.310 nan 0.000 0.471 49 V N 5.005 124.757 119.914 -0.270 0.000 2.347 49 V HA 0.487 4.592 4.120 -0.025 0.000 0.280 49 V C -0.166 175.695 176.094 -0.387 0.000 1.021 49 V CA -0.586 61.443 62.300 -0.452 0.000 0.847 49 V CB 1.519 32.981 31.823 -0.602 0.000 0.990 49 V HN 0.877 nan 8.190 nan 0.000 0.444 50 S N 5.124 120.649 115.700 -0.292 0.000 2.426 50 S HA 0.427 4.882 4.470 -0.025 0.000 0.236 50 S C -0.329 174.330 174.600 0.098 0.000 1.368 50 S CA -0.396 57.744 58.200 -0.099 0.000 1.154 50 S CB 0.101 63.278 63.200 -0.038 0.000 1.037 50 S HN 0.644 nan 8.310 nan 0.000 0.481 51 Y N 0.932 121.215 120.300 -0.028 0.000 2.571 51 Y HA 0.166 4.703 4.550 -0.022 0.000 0.275 51 Y C 1.627 177.522 175.900 -0.008 0.000 1.179 51 Y CA -1.576 56.509 58.100 -0.025 0.000 1.242 51 Y CB -0.567 37.871 38.460 -0.036 0.000 1.126 51 Y HN 0.510 nan 8.280 nan 0.000 0.524 52 D N 0.215 120.699 120.400 0.140 0.000 2.104 52 D HA -0.175 4.450 4.640 -0.025 0.000 0.194 52 D C 1.336 177.679 176.300 0.072 0.000 0.994 52 D CA 1.630 55.677 54.000 0.077 0.000 0.830 52 D CB 0.372 41.198 40.800 0.042 0.000 0.959 52 D HN 0.082 nan 8.370 nan 0.000 0.452 53 Q N -0.086 119.761 119.800 0.078 0.000 2.201 53 Q HA 0.358 4.683 4.340 -0.025 0.000 0.217 53 Q C -0.327 175.728 176.000 0.091 0.000 0.860 53 Q CA -0.142 55.703 55.803 0.070 0.000 0.984 53 Q CB 0.669 29.440 28.738 0.055 0.000 1.095 53 Q HN 0.325 nan 8.270 nan 0.000 0.477 54 A N 0.992 123.878 122.820 0.109 0.000 2.540 54 A HA 0.241 4.547 4.320 -0.025 0.000 0.239 54 A C 0.094 177.812 177.584 0.224 0.000 1.061 54 A CA 0.530 52.661 52.037 0.156 0.000 0.758 54 A CB 0.265 19.324 19.000 0.099 0.000 0.991 54 A HN 0.100 nan 8.150 nan 0.000 0.502 55 T N 2.620 117.354 114.554 0.300 0.000 2.991 55 T HA 0.431 4.766 4.350 -0.025 0.000 0.347 55 T C 0.230 175.001 174.700 0.118 0.000 1.122 55 T CA -0.078 62.131 62.100 0.181 0.000 1.062 55 T CB 0.422 69.358 68.868 0.113 0.000 1.043 55 T HN 0.927 nan 8.240 nan 0.000 0.491 56 S N 3.088 118.731 115.700 -0.095 0.000 2.592 56 S HA 0.555 5.010 4.470 -0.025 0.000 0.271 56 S C 0.796 175.239 174.600 -0.262 0.000 1.326 56 S CA -0.772 57.076 58.200 -0.587 0.000 1.024 56 S CB 0.988 63.871 63.200 -0.528 0.000 0.921 56 S HN 0.580 nan 8.310 nan 0.000 0.527 57 L N 0.085 121.153 121.223 -0.259 0.000 2.678 57 L HA 0.491 4.817 4.340 -0.025 0.000 0.211 57 L C 1.059 177.899 176.870 -0.051 0.000 1.043 57 L CA -0.041 54.734 54.840 -0.109 0.000 0.881 57 L CB 0.265 42.278 42.059 -0.076 0.000 1.361 57 L HN 0.699 nan 8.230 nan 0.000 0.484 58 R N -0.014 120.446 120.500 -0.067 0.000 2.710 58 R HA 0.561 4.886 4.340 -0.025 0.000 0.270 58 R C -2.015 174.234 176.300 -0.086 0.000 1.021 58 R CA -0.588 55.496 56.100 -0.026 0.000 0.889 58 R CB 2.854 33.127 30.300 -0.045 0.000 1.243 58 R HN -0.006 nan 8.270 nan 0.000 0.464 59 I N 3.748 124.246 120.570 -0.121 0.000 2.465 59 I HA 0.490 4.645 4.170 -0.025 0.000 0.291 59 I C -1.746 174.285 176.117 -0.144 0.000 1.014 59 I CA -1.024 60.123 61.300 -0.254 0.000 1.093 59 I CB 1.655 39.308 38.000 -0.579 0.000 1.267 59 I HN 0.595 nan 8.210 nan 0.000 0.431 60 L N 7.950 129.124 121.223 -0.081 0.000 2.431 60 L HA 0.555 4.880 4.340 -0.025 0.000 0.266 60 L C -1.447 175.443 176.870 0.033 0.000 0.978 60 L CA -0.315 54.506 54.840 -0.032 0.000 0.822 60 L CB 1.795 43.838 42.059 -0.027 0.000 1.310 60 L HN 0.619 nan 8.230 nan 0.000 0.409 61 N N 2.670 121.385 118.700 0.025 0.000 2.420 61 N HA 0.188 4.913 4.740 -0.025 0.000 0.249 61 N C -0.300 175.233 175.510 0.038 0.000 1.033 61 N CA -0.200 52.889 53.050 0.065 0.000 0.944 61 N CB 0.801 39.304 38.487 0.028 0.000 1.113 61 N HN 0.818 nan 8.380 nan 0.000 0.502 62 N N 2.928 121.661 118.700 0.056 0.000 2.235 62 N HA 0.174 4.899 4.740 -0.025 0.000 0.209 62 N C 1.023 176.485 175.510 -0.080 0.000 1.122 62 N CA 0.207 53.276 53.050 0.033 0.000 0.845 62 N CB 0.120 38.664 38.487 0.094 0.000 1.004 62 N HN 0.649 nan 8.380 nan 0.000 0.499 63 G N -0.148 108.590 108.800 -0.103 0.000 2.199 63 G HA2 -0.322 3.623 3.960 -0.025 0.000 0.254 63 G HA3 -0.322 3.623 3.960 -0.025 0.000 0.254 63 G C 0.660 175.332 174.900 -0.379 0.000 0.982 63 G CA 0.665 45.605 45.100 -0.267 0.000 0.632 63 G HN 0.570 nan 8.290 nan 0.000 0.529 64 H N -0.620 118.550 119.070 0.168 0.000 3.091 64 H HA 0.640 5.214 4.556 0.030 0.000 0.249 64 H C 1.227 176.690 175.328 0.225 0.000 0.985 64 H CA 1.289 57.496 56.048 0.266 0.000 1.177 64 H CB 0.988 30.855 29.762 0.175 0.000 1.456 64 H HN 1.201 nan 8.280 nan 0.000 0.467 65 A N 0.850 123.794 122.820 0.206 0.000 2.457 65 A HA 0.457 4.762 4.320 -0.025 0.000 0.305 65 A C -1.901 175.791 177.584 0.181 0.000 1.110 65 A CA -0.723 51.383 52.037 0.115 0.000 0.616 65 A CB 0.245 19.201 19.000 -0.074 0.000 1.371 65 A HN 0.102 nan 8.150 nan 0.000 0.525 66 F N 0.217 120.262 119.950 0.159 0.000 2.520 66 F HA 0.781 5.280 4.527 -0.046 0.000 0.322 66 F C -0.539 175.279 175.800 0.029 0.000 1.103 66 F CA -0.879 57.137 58.000 0.026 0.000 0.926 66 F CB 1.310 40.261 39.000 -0.083 0.000 1.154 66 F HN 0.508 nan 8.300 nan 0.000 0.453 67 N N 2.015 120.756 118.700 0.068 0.000 2.321 67 N HA 0.594 5.319 4.740 -0.025 0.000 0.299 67 N C -1.699 173.715 175.510 -0.160 0.000 1.048 67 N CA -1.045 51.975 53.050 -0.049 0.000 0.836 67 N CB 2.817 41.289 38.487 -0.025 0.000 1.269 67 N HN 0.423 nan 8.380 nan 0.000 0.486 68 V N 2.098 121.755 119.914 -0.428 0.000 2.370 68 V HA 0.207 4.313 4.120 -0.025 0.000 0.279 68 V C -0.097 175.774 176.094 -0.373 0.000 1.029 68 V CA -0.423 61.543 62.300 -0.556 0.000 0.870 68 V CB 1.098 32.289 31.823 -1.053 0.000 0.984 68 V HN 0.661 nan 8.190 nan 0.000 0.451 69 E N 3.800 123.835 120.200 -0.275 0.000 2.242 69 E HA 0.630 4.965 4.350 -0.025 0.000 0.275 69 E C -1.364 175.074 176.600 -0.271 0.000 1.002 69 E CA -0.346 55.976 56.400 -0.130 0.000 0.841 69 E CB 1.790 31.438 29.700 -0.087 0.000 1.109 69 E HN 0.491 nan 8.360 nan 0.000 0.394 70 F N 0.410 120.347 119.950 -0.022 0.000 2.579 70 F HA 0.191 4.703 4.527 -0.024 0.000 0.324 70 F C 0.169 175.988 175.800 0.033 0.000 1.058 70 F CA -1.055 56.954 58.000 0.014 0.000 0.944 70 F CB 1.292 40.294 39.000 0.004 0.000 1.245 70 F HN 0.283 nan 8.300 nan 0.000 0.477 71 D N 1.582 122.113 120.400 0.219 0.000 2.338 71 D HA 0.082 4.707 4.640 -0.025 0.000 0.255 71 D C -0.144 176.268 176.300 0.187 0.000 1.237 71 D CA -0.049 54.046 54.000 0.158 0.000 0.883 71 D CB 0.456 41.324 40.800 0.114 0.000 1.087 71 D HN 0.552 nan 8.370 nan 0.000 0.485 72 D N 1.154 121.679 120.400 0.209 0.000 2.559 72 D HA -0.049 4.576 4.640 -0.025 0.000 0.234 72 D C 0.813 177.274 176.300 0.268 0.000 1.226 72 D CA -0.217 53.933 54.000 0.250 0.000 0.830 72 D CB -0.299 40.759 40.800 0.430 0.000 1.028 72 D HN 0.206 nan 8.370 nan 0.000 0.492 73 S N -1.020 114.790 115.700 0.184 0.000 2.522 73 S HA 0.016 4.472 4.470 -0.025 0.000 0.227 73 S C 0.759 175.434 174.600 0.125 0.000 0.986 73 S CA 0.189 58.484 58.200 0.160 0.000 0.929 73 S CB 0.007 63.273 63.200 0.110 0.000 0.769 73 S HN 0.314 nan 8.310 nan 0.000 0.529 74 Q N -0.268 119.590 119.800 0.096 0.000 2.565 74 Q HA 0.329 4.654 4.340 -0.025 0.000 0.294 74 Q C -1.865 174.146 176.000 0.019 0.000 1.005 74 Q CA -0.937 54.898 55.803 0.052 0.000 0.771 74 Q CB 1.031 29.796 28.738 0.046 0.000 1.486 74 Q HN 0.012 nan 8.270 nan 0.000 0.422 75 D N 1.523 121.918 120.400 -0.009 0.000 2.671 75 D HA 0.061 4.686 4.640 -0.025 0.000 0.228 75 D C 0.230 176.532 176.300 0.005 0.000 1.102 75 D CA 0.542 54.524 54.000 -0.030 0.000 1.044 75 D CB 0.310 41.086 40.800 -0.041 0.000 1.113 75 D HN 0.275 nan 8.370 nan 0.000 0.480 76 K N 0.159 120.574 120.400 0.025 0.000 2.099 76 K HA 0.178 4.483 4.320 -0.025 0.000 0.203 76 K C 0.664 177.305 176.600 0.068 0.000 1.047 76 K CA 0.417 56.733 56.287 0.050 0.000 0.963 76 K CB 0.567 33.109 32.500 0.070 0.000 0.759 76 K HN 0.123 nan 8.250 nan 0.000 0.451 77 A N 1.899 124.756 122.820 0.061 0.000 2.323 77 A HA 0.465 4.770 4.320 -0.025 0.000 0.305 77 A C -0.491 177.195 177.584 0.171 0.000 1.275 77 A CA -0.682 51.431 52.037 0.127 0.000 0.804 77 A CB 0.629 19.562 19.000 -0.111 0.000 1.152 77 A HN 0.041 nan 8.150 nan 0.000 0.487 78 V N 0.583 120.615 119.914 0.196 0.000 3.074 78 V HA 0.927 5.032 4.120 -0.025 0.000 0.314 78 V C -1.045 175.084 176.094 0.058 0.000 1.117 78 V CA -1.061 61.312 62.300 0.123 0.000 1.014 78 V CB 1.778 33.606 31.823 0.009 0.000 1.057 78 V HN 0.923 nan 8.190 nan 0.000 0.438 79 L N 2.257 123.457 121.223 -0.039 0.000 2.385 79 L HA 0.857 5.182 4.340 -0.025 0.000 0.273 79 L C -0.394 176.382 176.870 -0.157 0.000 0.990 79 L CA -0.042 54.658 54.840 -0.234 0.000 0.821 79 L CB 1.497 43.194 42.059 -0.603 0.000 1.279 79 L HN 0.998 nan 8.230 nan 0.000 0.412 80 K N 2.560 122.860 120.400 -0.167 0.000 2.430 80 K HA 0.904 5.209 4.320 -0.025 0.000 0.268 80 K C -0.225 176.292 176.600 -0.139 0.000 1.043 80 K CA -0.584 55.639 56.287 -0.106 0.000 0.899 80 K CB 1.479 33.940 32.500 -0.064 0.000 1.472 80 K HN 0.904 nan 8.250 nan 0.000 0.451 81 G N -0.045 108.698 108.800 -0.094 0.000 2.562 81 G HA2 0.086 4.031 3.960 -0.025 0.000 0.250 81 G HA3 0.086 4.031 3.960 -0.025 0.000 0.250 81 G C 0.547 175.380 174.900 -0.112 0.000 1.269 81 G CA 0.064 45.115 45.100 -0.082 0.000 0.919 81 G HN 1.395 nan 8.290 nan 0.000 0.574 82 G N -0.638 108.121 108.800 -0.069 0.000 2.611 82 G HA2 -0.070 3.876 3.960 -0.025 0.000 0.301 82 G HA3 -0.070 3.876 3.960 -0.025 0.000 0.301 82 G C -0.351 174.546 174.900 -0.004 0.000 1.233 82 G CA 1.820 46.890 45.100 -0.050 0.000 0.993 82 G HN 1.577 nan 8.290 nan 0.000 0.553 83 P HA 0.271 nan 4.420 nan 0.000 0.261 83 P C 0.781 178.047 177.300 -0.057 0.000 1.268 83 P CA 0.124 63.218 63.100 -0.010 0.000 0.833 83 P CB 0.058 31.767 31.700 0.014 0.000 1.231 84 L N 0.252 121.405 121.223 -0.117 0.000 2.418 84 L HA 0.350 4.676 4.340 -0.025 0.000 0.265 84 L C 0.417 177.297 176.870 0.015 0.000 1.143 84 L CA -0.026 54.756 54.840 -0.096 0.000 0.809 84 L CB 0.194 42.105 42.059 -0.247 0.000 1.124 84 L HN -0.212 nan 8.230 nan 0.000 0.456 85 D N 0.979 121.447 120.400 0.113 0.000 2.502 85 D HA 0.563 5.188 4.640 -0.025 0.000 0.249 85 D C 0.193 176.568 176.300 0.125 0.000 1.092 85 D CA 0.490 54.541 54.000 0.086 0.000 0.839 85 D CB 2.024 42.861 40.800 0.063 0.000 1.264 85 D HN 0.756 nan 8.370 nan 0.000 0.511 86 G N 1.755 110.580 108.800 0.042 0.000 2.796 86 G HA2 -0.160 3.786 3.960 -0.025 0.000 0.571 86 G HA3 -0.160 3.786 3.960 -0.025 0.000 0.571 86 G C -0.422 174.496 174.900 0.030 0.000 1.370 86 G CA -0.767 44.319 45.100 -0.023 0.000 0.856 86 G HN 0.451 nan 8.290 nan 0.000 0.538 87 T N 0.846 115.348 114.554 -0.087 0.000 2.837 87 T HA 0.599 4.934 4.350 -0.025 0.000 0.285 87 T C -0.891 173.704 174.700 -0.176 0.000 0.984 87 T CA 0.142 62.204 62.100 -0.064 0.000 1.049 87 T CB 1.105 69.905 68.868 -0.113 0.000 0.947 87 T HN 0.489 nan 8.240 nan 0.000 0.472 88 Y N 1.768 121.959 120.300 -0.183 0.000 2.328 88 Y HA 0.445 4.979 4.550 -0.026 0.000 0.336 88 Y C 0.784 176.571 175.900 -0.188 0.000 0.960 88 Y CA -1.059 56.926 58.100 -0.192 0.000 1.134 88 Y CB 1.227 39.605 38.460 -0.137 0.000 1.166 88 Y HN 0.370 nan 8.280 nan 0.000 0.464 89 R N 2.598 122.904 120.500 -0.324 0.000 2.349 89 R HA 0.375 4.700 4.340 -0.025 0.000 0.299 89 R C -0.881 175.348 176.300 -0.118 0.000 1.027 89 R CA -1.098 54.819 56.100 -0.306 0.000 0.958 89 R CB 1.159 31.057 30.300 -0.670 0.000 1.047 89 R HN 0.551 nan 8.270 nan 0.000 0.468 90 L N 4.020 125.221 121.223 -0.037 0.000 2.410 90 L HA 0.109 4.434 4.340 -0.025 0.000 0.273 90 L C 0.535 177.349 176.870 -0.093 0.000 1.152 90 L CA 0.808 55.487 54.840 -0.268 0.000 0.855 90 L CB 0.595 42.340 42.059 -0.523 0.000 1.129 90 L HN 0.796 nan 8.230 nan 0.000 0.463 91 I N 1.904 122.473 120.570 -0.001 0.000 4.124 91 I HA 0.282 4.437 4.170 -0.025 0.000 0.311 91 I C -0.454 175.746 176.117 0.138 0.000 1.259 91 I CA 0.104 61.494 61.300 0.150 0.000 1.315 91 I CB 0.403 38.527 38.000 0.206 0.000 1.223 91 I HN 0.894 nan 8.210 nan 0.000 0.441 92 E N 0.297 120.541 120.200 0.074 0.000 2.409 92 E HA 0.358 4.693 4.350 -0.025 0.000 0.280 92 E C -1.225 175.443 176.600 0.114 0.000 1.079 92 E CA -0.782 55.699 56.400 0.135 0.000 0.840 92 E CB 0.892 30.620 29.700 0.046 0.000 1.309 92 E HN 0.087 nan 8.360 nan 0.000 0.447 93 F N -0.397 119.614 119.950 0.102 0.000 2.588 93 F HA 0.883 5.399 4.527 -0.018 0.000 0.314 93 F C -0.626 175.115 175.800 -0.099 0.000 1.069 93 F CA -0.604 57.342 58.000 -0.090 0.000 0.931 93 F CB 1.850 40.779 39.000 -0.119 0.000 1.260 93 F HN 0.758 nan 8.300 nan 0.000 0.465 94 H N -0.357 118.762 119.070 0.082 0.000 2.960 94 H HA 0.637 5.182 4.556 -0.019 0.000 0.323 94 H C -2.247 172.871 175.328 -0.350 0.000 1.326 94 H CA -1.058 54.891 56.048 -0.165 0.000 1.124 94 H CB 1.855 31.530 29.762 -0.145 0.000 1.853 94 H HN 0.658 nan 8.280 nan 0.000 0.536 95 F N -0.228 119.650 119.950 -0.120 0.000 2.631 95 F HA 0.504 5.012 4.527 -0.032 0.000 0.328 95 F C 0.091 175.858 175.800 -0.055 0.000 1.067 95 F CA -0.635 57.381 58.000 0.026 0.000 0.969 95 F CB 1.909 41.016 39.000 0.179 0.000 1.332 95 F HN 0.429 nan 8.300 nan 0.000 0.490 96 H N -0.006 119.399 119.070 0.557 0.000 2.759 96 H HA 0.330 4.874 4.556 -0.020 0.000 0.354 96 H C -1.562 174.078 175.328 0.520 0.000 1.074 96 H CA -0.932 55.302 56.048 0.311 0.000 1.226 96 H CB 2.088 32.001 29.762 0.252 0.000 1.648 96 H HN 0.802 nan 8.280 nan 0.000 0.529 97 W N 1.699 123.248 121.300 0.414 0.000 3.018 97 W HA 0.709 5.342 4.660 -0.044 0.000 0.352 97 W C -0.783 175.948 176.519 0.354 0.000 1.230 97 W CA -1.312 56.241 57.345 0.347 0.000 1.162 97 W CB 0.516 30.204 29.460 0.381 0.000 1.483 97 W HN 0.693 nan 8.180 nan 0.000 0.584 98 G N -0.281 108.803 108.800 0.474 0.000 2.667 98 G HA2 0.433 4.378 3.960 -0.025 0.000 0.310 98 G HA3 0.433 4.378 3.960 -0.025 0.000 0.310 98 G C 0.193 175.327 174.900 0.391 0.000 1.259 98 G CA -0.427 44.906 45.100 0.388 0.000 1.019 98 G HN 0.913 nan 8.290 nan 0.000 0.496 99 S N -1.380 114.504 115.700 0.305 0.000 2.501 99 S HA 0.245 4.700 4.470 -0.025 0.000 0.220 99 S C 0.577 175.285 174.600 0.180 0.000 0.997 99 S CA 0.241 58.585 58.200 0.239 0.000 0.919 99 S CB -0.089 63.231 63.200 0.199 0.000 0.778 99 S HN 0.190 nan 8.310 nan 0.000 0.523 100 L N 1.562 122.883 121.223 0.164 0.000 2.350 100 L HA 0.529 4.854 4.340 -0.025 0.000 0.260 100 L C 0.195 177.119 176.870 0.089 0.000 1.015 100 L CA -0.450 54.454 54.840 0.106 0.000 0.821 100 L CB 1.277 43.387 42.059 0.085 0.000 1.370 100 L HN -0.067 nan 8.230 nan 0.000 0.416 101 D N 1.243 121.676 120.400 0.054 0.000 2.310 101 D HA -0.058 4.568 4.640 -0.025 0.000 0.212 101 D C 1.622 177.926 176.300 0.007 0.000 0.965 101 D CA 1.125 55.147 54.000 0.036 0.000 0.879 101 D CB 0.286 41.096 40.800 0.017 0.000 0.921 101 D HN 0.820 nan 8.370 nan 0.000 0.510 102 G N -0.089 108.707 108.800 -0.006 0.000 3.088 102 G HA2 0.031 3.976 3.960 -0.025 0.000 0.212 102 G HA3 0.031 3.976 3.960 -0.025 0.000 0.212 102 G C 0.353 175.197 174.900 -0.093 0.000 1.173 102 G CA -0.110 44.958 45.100 -0.052 0.000 0.779 102 G HN 0.335 nan 8.290 nan 0.000 0.540 103 Q N -3.239 116.508 119.800 -0.087 0.000 2.575 103 Q HA 0.604 4.930 4.340 -0.025 0.000 0.290 103 Q C 0.056 175.911 176.000 -0.242 0.000 0.963 103 Q CA -0.526 55.130 55.803 -0.246 0.000 0.783 103 Q CB 1.483 30.117 28.738 -0.173 0.000 1.467 103 Q HN 0.360 nan 8.270 nan 0.000 0.402 104 G N 0.627 109.053 108.800 -0.623 0.000 3.505 104 G HA2 -0.151 3.794 3.960 -0.025 0.000 0.210 104 G HA3 -0.151 3.794 3.960 -0.025 0.000 0.210 104 G C 0.072 174.836 174.900 -0.227 0.000 1.047 104 G CA 0.093 44.984 45.100 -0.349 0.000 0.884 104 G HN 1.131 nan 8.290 nan 0.000 0.434 105 S N 0.573 116.206 115.700 -0.111 0.000 2.593 105 S HA 0.563 5.018 4.470 -0.025 0.000 0.269 105 S C 0.854 175.473 174.600 0.032 0.000 1.334 105 S CA 0.663 58.956 58.200 0.154 0.000 1.015 105 S CB 1.956 65.405 63.200 0.415 0.000 0.912 105 S HN 0.391 nan 8.310 nan 0.000 0.541 106 E N 0.544 120.853 120.200 0.182 0.000 2.079 106 E HA 0.039 4.374 4.350 -0.025 0.000 0.191 106 E C -0.046 176.557 176.600 0.005 0.000 0.961 106 E CA 0.474 56.937 56.400 0.105 0.000 0.823 106 E CB -0.165 29.550 29.700 0.024 0.000 0.789 106 E HN 0.763 nan 8.360 nan 0.000 0.459 107 H N 0.610 119.794 119.070 0.190 0.000 2.607 107 H HA 0.154 4.695 4.556 -0.025 0.000 0.367 107 H C 0.085 175.569 175.328 0.260 0.000 1.181 107 H CA 0.481 56.643 56.048 0.190 0.000 1.402 107 H CB 1.010 30.924 29.762 0.254 0.000 1.474 107 H HN 0.019 nan 8.280 nan 0.000 0.596 108 T N -1.152 113.526 114.554 0.206 0.000 2.906 108 T HA 0.614 4.949 4.350 -0.025 0.000 0.295 108 T C -1.013 173.660 174.700 -0.046 0.000 1.075 108 T CA -1.012 61.102 62.100 0.024 0.000 1.005 108 T CB 1.190 70.026 68.868 -0.053 0.000 1.136 108 T HN 0.275 nan 8.240 nan 0.000 0.498 109 V N 2.259 122.091 119.914 -0.136 0.000 2.407 109 V HA 0.384 4.489 4.120 -0.025 0.000 0.291 109 V C -0.450 175.563 176.094 -0.136 0.000 1.018 109 V CA -0.666 61.530 62.300 -0.174 0.000 0.842 109 V CB 0.838 32.587 31.823 -0.122 0.000 0.996 109 V HN 1.119 nan 8.190 nan 0.000 0.426 110 D N 4.485 124.807 120.400 -0.131 0.000 2.751 110 D HA -0.182 4.443 4.640 -0.025 0.000 0.233 110 D C 1.047 177.302 176.300 -0.074 0.000 1.149 110 D CA 1.066 55.020 54.000 -0.076 0.000 0.682 110 D CB -0.472 40.304 40.800 -0.040 0.000 1.068 110 D HN 0.892 nan 8.370 nan 0.000 0.429 111 K N -2.808 117.539 120.400 -0.089 0.000 3.553 111 K HA -0.261 4.044 4.320 -0.025 0.000 0.303 111 K C 0.571 177.098 176.600 -0.121 0.000 1.327 111 K CA 1.282 57.518 56.287 -0.086 0.000 0.983 111 K CB -1.337 31.125 32.500 -0.062 0.000 1.275 111 K HN 0.539 nan 8.250 nan 0.000 0.453 112 K N 2.633 122.936 120.400 -0.162 0.000 2.349 112 K HA 0.134 4.439 4.320 -0.025 0.000 0.288 112 K C -0.342 176.063 176.600 -0.326 0.000 1.058 112 K CA 0.021 56.154 56.287 -0.257 0.000 0.953 112 K CB 0.560 32.869 32.500 -0.317 0.000 0.997 112 K HN -0.008 nan 8.250 nan 0.000 0.477 113 K N 3.307 123.514 120.400 -0.322 0.000 2.118 113 K HA 0.199 4.504 4.320 -0.025 0.000 0.267 113 K C -0.823 175.544 176.600 -0.389 0.000 0.991 113 K CA -0.584 55.529 56.287 -0.289 0.000 0.916 113 K CB 0.857 33.188 32.500 -0.282 0.000 1.041 113 K HN 0.400 nan 8.250 nan 0.000 0.455 114 Y N -0.504 119.695 120.300 -0.168 0.000 2.596 114 Y HA 0.252 4.786 4.550 -0.026 0.000 0.326 114 Y C 1.234 177.123 175.900 -0.018 0.000 1.167 114 Y CA -0.391 57.665 58.100 -0.073 0.000 1.246 114 Y CB 1.267 39.730 38.460 0.005 0.000 1.347 114 Y HN 0.720 nan 8.280 nan 0.000 0.515 115 A N 0.597 123.549 122.820 0.221 0.000 2.014 115 A HA 0.413 4.718 4.320 -0.025 0.000 0.218 115 A C 0.697 178.428 177.584 0.246 0.000 1.163 115 A CA 1.552 53.687 52.037 0.163 0.000 0.652 115 A CB -0.508 18.568 19.000 0.127 0.000 0.808 115 A HN 0.748 nan 8.150 nan 0.000 0.449 116 A N -1.653 121.365 122.820 0.330 0.000 2.564 116 A HA 0.656 4.962 4.320 -0.025 0.000 0.291 116 A C -1.072 176.780 177.584 0.447 0.000 1.102 116 A CA -0.218 52.081 52.037 0.438 0.000 0.660 116 A CB 0.689 19.993 19.000 0.506 0.000 1.283 116 A HN 0.220 nan 8.150 nan 0.000 0.430 117 E N 0.003 120.478 120.200 0.458 0.000 2.278 117 E HA 0.512 4.847 4.350 -0.025 0.000 0.272 117 E C -2.026 174.665 176.600 0.153 0.000 0.890 117 E CA -0.638 55.936 56.400 0.291 0.000 0.770 117 E CB 1.750 31.598 29.700 0.247 0.000 1.212 117 E HN 0.822 nan 8.360 nan 0.000 0.415 118 L N 4.618 125.847 121.223 0.011 0.000 2.295 118 L HA 0.447 4.772 4.340 -0.025 0.000 0.285 118 L C -1.521 175.257 176.870 -0.155 0.000 1.035 118 L CA -0.096 54.551 54.840 -0.322 0.000 0.806 118 L CB 1.012 42.848 42.059 -0.372 0.000 1.214 118 L HN 0.630 nan 8.230 nan 0.000 0.426 119 H N 5.465 124.378 119.070 -0.261 0.000 2.539 119 H HA 0.490 5.031 4.556 -0.026 0.000 0.332 119 H C -1.051 174.129 175.328 -0.246 0.000 1.031 119 H CA -0.832 55.110 56.048 -0.177 0.000 1.206 119 H CB 1.491 31.162 29.762 -0.151 0.000 1.446 119 H HN 0.503 nan 8.280 nan 0.000 0.496 120 L N 4.691 125.928 121.223 0.022 0.000 2.277 120 L HA 0.248 4.573 4.340 -0.025 0.000 0.284 120 L C -0.504 176.310 176.870 -0.094 0.000 1.028 120 L CA -0.629 54.188 54.840 -0.037 0.000 0.835 120 L CB 1.132 43.214 42.059 0.038 0.000 1.215 120 L HN 0.382 nan 8.230 nan 0.000 0.425 121 V N 2.797 122.630 119.914 -0.134 0.000 2.432 121 V HA 0.329 4.435 4.120 -0.025 0.000 0.275 121 V C -0.396 175.627 176.094 -0.119 0.000 1.043 121 V CA -0.563 61.725 62.300 -0.020 0.000 0.925 121 V CB 0.704 32.604 31.823 0.130 0.000 0.985 121 V HN 0.622 nan 8.190 nan 0.000 0.466 122 H N 3.384 122.541 119.070 0.145 0.000 2.690 122 H HA 0.633 5.175 4.556 -0.022 0.000 0.368 122 H C -0.718 174.844 175.328 0.390 0.000 1.150 122 H CA -0.705 55.458 56.048 0.192 0.000 1.174 122 H CB 1.566 31.394 29.762 0.109 0.000 1.684 122 H HN 0.790 nan 8.280 nan 0.000 0.538 123 W N 1.230 122.770 121.300 0.400 0.000 2.666 123 W HA 0.425 5.070 4.660 -0.026 0.000 0.334 123 W C -0.686 175.848 176.519 0.025 0.000 1.051 123 W CA -0.931 56.583 57.345 0.282 0.000 1.224 123 W CB 0.925 30.564 29.460 0.299 0.000 1.405 123 W HN 0.461 nan 8.180 nan 0.000 0.513 124 N N 3.338 122.008 118.700 -0.050 0.000 2.427 124 N HA -0.021 4.704 4.740 -0.025 0.000 0.269 124 N C 0.680 176.084 175.510 -0.177 0.000 1.235 124 N CA 0.609 53.275 53.050 -0.640 0.000 0.934 124 N CB 0.781 38.980 38.487 -0.481 0.000 1.121 124 N HN 0.544 nan 8.380 nan 0.000 0.480 128 Y N 1.862 122.214 120.300 0.086 0.000 2.466 128 Y HA 0.334 4.869 4.550 -0.025 0.000 0.272 128 Y C 1.858 177.805 175.900 0.079 0.000 1.169 128 Y CA 0.688 58.827 58.100 0.066 0.000 1.285 128 Y CB 0.836 39.316 38.460 0.032 0.000 1.078 128 Y HN 0.487 nan 8.280 nan 0.000 0.523 129 G N 0.682 109.649 108.800 0.279 0.000 2.990 129 G HA2 -0.362 3.583 3.960 -0.025 0.000 0.225 129 G HA3 -0.362 3.583 3.960 -0.025 0.000 0.225 129 G C -0.010 174.931 174.900 0.068 0.000 1.304 129 G CA 0.712 45.935 45.100 0.205 0.000 0.816 129 G HN 0.527 nan 8.290 nan 0.000 0.528 130 D N -2.093 118.154 120.400 -0.256 0.000 2.615 130 D HA 0.587 5.212 4.640 -0.025 0.000 0.267 130 D C 0.599 176.335 176.300 -0.940 0.000 1.236 130 D CA -0.303 53.231 54.000 -0.777 0.000 0.839 130 D CB 0.080 40.675 40.800 -0.342 0.000 1.380 130 D HN 0.246 nan 8.370 nan 0.000 0.433 131 F N 0.931 120.113 119.950 -1.279 0.000 2.095 131 F HA 0.058 4.572 4.527 -0.022 0.000 0.298 131 F C 2.201 177.777 175.800 -0.374 0.000 1.104 131 F CA 2.464 59.951 58.000 -0.856 0.000 1.232 131 F CB -0.477 38.124 39.000 -0.665 0.000 0.987 131 F HN 0.536 nan 8.300 nan 0.000 0.475 132 G N 0.296 108.949 108.800 -0.245 0.000 2.442 132 G HA2 -0.235 3.710 3.960 -0.025 0.000 0.219 132 G HA3 -0.235 3.710 3.960 -0.025 0.000 0.219 132 G C 1.758 176.504 174.900 -0.256 0.000 1.141 132 G CA 0.752 45.725 45.100 -0.211 0.000 0.763 132 G HN 0.206 nan 8.290 nan 0.000 0.554 133 K N 0.826 121.086 120.400 -0.234 0.000 2.076 133 K HA 0.179 4.484 4.320 -0.025 0.000 0.204 133 K C 2.875 179.303 176.600 -0.286 0.000 1.051 133 K CA 0.995 57.166 56.287 -0.192 0.000 0.949 133 K CB -0.750 31.699 32.500 -0.085 0.000 0.726 133 K HN 0.243 nan 8.250 nan 0.000 0.443 134 A N 1.723 124.378 122.820 -0.275 0.000 1.940 134 A HA -0.136 4.170 4.320 -0.025 0.000 0.219 134 A C 2.280 179.640 177.584 -0.374 0.000 1.176 134 A CA 1.962 53.840 52.037 -0.265 0.000 0.631 134 A CB -0.858 18.161 19.000 0.031 0.000 0.814 134 A HN 0.163 nan 8.150 nan 0.000 0.446 135 V N -2.591 117.033 119.914 -0.483 0.000 3.078 135 V HA -0.170 3.935 4.120 -0.025 0.000 0.265 135 V C 1.532 177.462 176.094 -0.273 0.000 1.122 135 V CA 1.885 63.944 62.300 -0.402 0.000 1.141 135 V CB -1.077 30.466 31.823 -0.468 0.000 0.735 135 V HN 0.646 nan 8.190 nan 0.000 0.498 136 Q N 0.131 119.760 119.800 -0.285 0.000 2.360 136 Q HA 0.215 4.540 4.340 -0.025 0.000 0.202 136 Q C 0.012 175.863 176.000 -0.249 0.000 0.915 136 Q CA 0.073 55.742 55.803 -0.224 0.000 0.943 136 Q CB 0.287 28.907 28.738 -0.196 0.000 1.064 136 Q HN 0.669 nan 8.270 nan 0.000 0.511 137 Q N 0.374 119.975 119.800 -0.332 0.000 2.345 137 Q HA 0.218 4.543 4.340 -0.025 0.000 0.268 137 Q C -1.946 173.955 176.000 -0.166 0.000 1.054 137 Q CA -2.224 53.378 55.803 -0.335 0.000 0.835 137 Q CB 1.246 29.529 28.738 -0.758 0.000 1.339 137 Q HN -0.100 nan 8.270 nan 0.000 0.447 138 P HA -0.139 nan 4.420 nan 0.000 0.222 138 P C 0.087 177.403 177.300 0.026 0.000 1.147 138 P CA 1.344 64.435 63.100 -0.014 0.000 0.790 138 P CB 0.372 32.077 31.700 0.009 0.000 0.780 139 D N -1.518 118.926 120.400 0.074 0.000 2.696 139 D HA 0.149 4.774 4.640 -0.025 0.000 0.269 139 D C 1.543 178.014 176.300 0.285 0.000 1.319 139 D CA -0.486 53.619 54.000 0.175 0.000 0.826 139 D CB -0.878 40.047 40.800 0.209 0.000 1.086 139 D HN 0.011 nan 8.370 nan 0.000 0.481 140 G N 0.240 109.122 108.800 0.137 0.000 2.430 140 G HA2 0.120 4.066 3.960 -0.025 0.000 0.216 140 G HA3 0.120 4.066 3.960 -0.025 0.000 0.216 140 G C 0.640 175.702 174.900 0.270 0.000 1.146 140 G CA 0.298 45.486 45.100 0.146 0.000 0.793 140 G HN 0.286 nan 8.290 nan 0.000 0.537 141 L N -0.238 121.117 121.223 0.220 0.000 2.341 141 L HA 0.747 5.072 4.340 -0.025 0.000 0.267 141 L C -0.641 176.279 176.870 0.083 0.000 1.009 141 L CA -1.150 53.835 54.840 0.241 0.000 0.819 141 L CB 2.456 44.557 42.059 0.070 0.000 1.323 141 L HN 0.028 nan 8.230 nan 0.000 0.425 142 A N 1.999 124.814 122.820 -0.009 0.000 2.357 142 A HA 0.737 5.043 4.320 -0.025 0.000 0.295 142 A C -1.067 176.373 177.584 -0.240 0.000 1.121 142 A CA -0.438 51.371 52.037 -0.381 0.000 0.742 142 A CB 1.455 19.932 19.000 -0.872 0.000 1.181 142 A HN 0.342 nan 8.150 nan 0.000 0.454 143 V N 3.692 123.314 119.914 -0.485 0.000 2.417 143 V HA 0.376 4.481 4.120 -0.025 0.000 0.291 143 V C -0.083 175.836 176.094 -0.291 0.000 1.024 143 V CA -0.467 61.556 62.300 -0.461 0.000 0.861 143 V CB 1.589 32.734 31.823 -1.130 0.000 0.985 143 V HN 0.811 nan 8.190 nan 0.000 0.436 144 L N 4.347 125.550 121.223 -0.034 0.000 2.260 144 L HA 0.622 4.947 4.340 -0.025 0.000 0.289 144 L C 0.762 177.710 176.870 0.131 0.000 1.057 144 L CA -0.040 54.816 54.840 0.027 0.000 0.811 144 L CB 1.120 43.228 42.059 0.081 0.000 1.184 144 L HN 0.833 nan 8.230 nan 0.000 0.429 145 G N 5.735 114.641 108.800 0.178 0.000 2.343 145 G HA2 0.650 4.595 3.960 -0.025 0.000 0.319 145 G HA3 0.650 4.595 3.960 -0.025 0.000 0.319 145 G C -0.732 174.124 174.900 -0.073 0.000 1.126 145 G CA -0.389 44.839 45.100 0.214 0.000 0.889 145 G HN 0.502 nan 8.290 nan 0.000 0.457 146 I N 1.708 122.217 120.570 -0.102 0.000 2.466 146 I HA 0.326 4.481 4.170 -0.025 0.000 0.289 146 I C -0.782 175.239 176.117 -0.160 0.000 1.026 146 I CA -0.677 60.534 61.300 -0.149 0.000 1.078 146 I CB 2.066 40.047 38.000 -0.031 0.000 1.249 146 I HN 0.246 nan 8.210 nan 0.000 0.429 147 F N 5.879 125.804 119.950 -0.043 0.000 2.389 147 F HA 0.425 4.937 4.527 -0.025 0.000 0.337 147 F C -0.064 175.682 175.800 -0.089 0.000 1.112 147 F CA -0.412 57.478 58.000 -0.184 0.000 1.192 147 F CB 0.671 39.192 39.000 -0.798 0.000 1.185 147 F HN 0.148 nan 8.300 nan 0.000 0.552 148 L N 2.912 124.288 121.223 0.256 0.000 2.356 148 L HA 0.453 4.778 4.340 -0.025 0.000 0.277 148 L C -0.427 176.606 176.870 0.272 0.000 0.996 148 L CA -0.730 54.248 54.840 0.230 0.000 0.822 148 L CB 1.838 44.047 42.059 0.251 0.000 1.256 148 L HN 0.607 nan 8.230 nan 0.000 0.413 149 K N 1.880 122.418 120.400 0.230 0.000 2.281 149 K HA 0.813 5.119 4.320 -0.025 0.000 0.242 149 K C -1.176 175.492 176.600 0.113 0.000 0.971 149 K CA -0.914 55.512 56.287 0.233 0.000 0.834 149 K CB 2.041 34.707 32.500 0.276 0.000 1.181 149 K HN 0.163 nan 8.250 nan 0.000 0.435 150 V N 1.845 121.802 119.914 0.072 0.000 2.461 150 V HA 0.482 4.587 4.120 -0.025 0.000 0.275 150 V C 0.540 176.648 176.094 0.023 0.000 1.047 150 V CA 0.790 63.105 62.300 0.025 0.000 0.955 150 V CB 0.406 32.232 31.823 0.005 0.000 0.988 150 V HN 1.098 nan 8.190 nan 0.000 0.471 151 G N 3.681 112.489 108.800 0.013 0.000 3.074 151 G HA2 0.215 4.160 3.960 -0.025 0.000 0.127 151 G HA3 0.215 4.160 3.960 -0.025 0.000 0.127 151 G C -0.311 174.592 174.900 0.005 0.000 1.216 151 G CA -0.095 45.013 45.100 0.013 0.000 1.390 151 G HN 0.555 nan 8.290 nan 0.000 0.676 152 S N 0.840 116.547 115.700 0.011 0.000 2.592 152 S HA 0.618 5.073 4.470 -0.025 0.000 0.271 152 S C 0.675 175.278 174.600 0.005 0.000 1.326 152 S CA 0.189 58.394 58.200 0.007 0.000 1.024 152 S CB 1.338 64.545 63.200 0.013 0.000 0.921 152 S HN 1.213 nan 8.310 nan 0.000 0.527 153 A N 1.732 124.552 122.820 0.001 0.000 2.466 153 A HA 0.387 4.692 4.320 -0.025 0.000 0.238 153 A C 0.212 177.807 177.584 0.018 0.000 1.074 153 A CA -0.070 51.966 52.037 -0.001 0.000 0.774 153 A CB -0.005 18.994 19.000 -0.002 0.000 1.015 153 A HN 0.568 nan 8.150 nan 0.000 0.498 154 K N 2.515 122.932 120.400 0.028 0.000 2.334 154 K HA 0.466 4.771 4.320 -0.025 0.000 0.265 154 K C -2.313 174.330 176.600 0.072 0.000 1.039 154 K CA -2.240 54.081 56.287 0.056 0.000 0.920 154 K CB 1.160 33.707 32.500 0.079 0.000 1.160 154 K HN 0.276 nan 8.250 nan 0.000 0.451 155 P HA -0.147 nan 4.420 nan 0.000 0.215 155 P C 0.897 178.264 177.300 0.112 0.000 1.157 155 P CA 1.399 64.542 63.100 0.071 0.000 0.874 155 P CB 0.227 31.957 31.700 0.051 0.000 0.790 156 G N -0.912 107.963 108.800 0.125 0.000 2.535 156 G HA2 -0.199 3.746 3.960 -0.025 0.000 0.218 156 G HA3 -0.199 3.746 3.960 -0.025 0.000 0.218 156 G C 1.332 176.449 174.900 0.362 0.000 1.122 156 G CA 0.211 45.421 45.100 0.183 0.000 0.769 156 G HN 0.222 nan 8.290 nan 0.000 0.549 157 L N -0.303 121.095 121.223 0.292 0.000 2.375 157 L HA 0.256 4.581 4.340 -0.025 0.000 0.215 157 L C 2.577 179.599 176.870 0.253 0.000 1.108 157 L CA 1.066 56.099 54.840 0.323 0.000 0.830 157 L CB -0.071 42.118 42.059 0.217 0.000 0.959 157 L HN 0.174 nan 8.230 nan 0.000 0.457 158 Q N 0.407 120.322 119.800 0.191 0.000 2.152 158 Q HA -0.290 4.035 4.340 -0.025 0.000 0.206 158 Q C 2.244 178.342 176.000 0.163 0.000 0.985 158 Q CA 2.039 57.923 55.803 0.134 0.000 0.863 158 Q CB -0.236 28.559 28.738 0.096 0.000 0.904 158 Q HN 0.501 nan 8.270 nan 0.000 0.422 159 K N -1.082 119.476 120.400 0.264 0.000 2.097 159 K HA -0.121 4.184 4.320 -0.025 0.000 0.206 159 K C 1.759 178.543 176.600 0.305 0.000 1.049 159 K CA 1.411 57.882 56.287 0.306 0.000 0.933 159 K CB 0.016 32.777 32.500 0.436 0.000 0.717 159 K HN 0.143 nan 8.250 nan 0.000 0.442 160 V N 0.460 120.513 119.914 0.233 0.000 2.307 160 V HA -0.211 3.895 4.120 -0.025 0.000 0.245 160 V C 2.286 178.296 176.094 -0.139 0.000 1.045 160 V CA 1.436 63.709 62.300 -0.045 0.000 1.024 160 V CB -0.187 31.641 31.823 0.009 0.000 0.651 160 V HN 0.139 nan 8.190 nan 0.000 0.449 161 V N 0.346 120.251 119.914 -0.015 0.000 2.332 161 V HA -0.279 3.826 4.120 -0.025 0.000 0.248 161 V C 2.263 178.308 176.094 -0.081 0.000 1.055 161 V CA 2.236 64.508 62.300 -0.046 0.000 1.038 161 V CB -0.698 31.124 31.823 -0.002 0.000 0.651 161 V HN 0.571 nan 8.190 nan 0.000 0.450 162 D N -0.636 119.749 120.400 -0.024 0.000 2.219 162 D HA -0.103 4.522 4.640 -0.025 0.000 0.205 162 D C 1.952 178.224 176.300 -0.048 0.000 0.970 162 D CA 1.058 55.047 54.000 -0.019 0.000 0.851 162 D CB 0.019 40.837 40.800 0.030 0.000 0.943 162 D HN 0.369 nan 8.370 nan 0.000 0.488 163 V N 0.735 120.602 119.914 -0.078 0.000 3.406 163 V HA -0.021 4.084 4.120 -0.025 0.000 0.263 163 V C 2.135 178.095 176.094 -0.223 0.000 1.172 163 V CA 0.340 62.570 62.300 -0.116 0.000 1.140 163 V CB -0.189 31.575 31.823 -0.097 0.000 0.784 163 V HN 0.150 nan 8.190 nan 0.000 0.467 164 L N -0.378 120.666 121.223 -0.298 0.000 2.187 164 L HA -0.187 4.138 4.340 -0.025 0.000 0.213 164 L C 2.280 179.017 176.870 -0.221 0.000 1.100 164 L CA 1.711 56.336 54.840 -0.358 0.000 0.765 164 L CB -0.744 41.064 42.059 -0.418 0.000 0.904 164 L HN 0.352 nan 8.230 nan 0.000 0.437 165 D N -0.158 120.152 120.400 -0.150 0.000 2.144 165 D HA -0.132 4.493 4.640 -0.025 0.000 0.199 165 D C 2.295 178.541 176.300 -0.090 0.000 0.984 165 D CA 1.401 55.341 54.000 -0.101 0.000 0.834 165 D CB 0.096 40.854 40.800 -0.071 0.000 0.955 165 D HN 0.239 nan 8.370 nan 0.000 0.465 166 S N 0.277 115.919 115.700 -0.097 0.000 2.447 166 S HA -0.062 4.393 4.470 -0.025 0.000 0.233 166 S C 1.664 176.213 174.600 -0.086 0.000 1.006 166 S CA 0.368 58.521 58.200 -0.078 0.000 0.957 166 S CB -0.016 63.142 63.200 -0.070 0.000 0.773 166 S HN 0.457 nan 8.310 nan 0.000 0.507 167 I N -1.754 118.744 120.570 -0.119 0.000 3.176 167 I HA 0.450 4.605 4.170 -0.025 0.000 0.339 167 I C 0.969 177.030 176.117 -0.094 0.000 1.505 167 I CA -0.514 60.722 61.300 -0.106 0.000 0.969 167 I CB 0.365 38.281 38.000 -0.139 0.000 1.636 167 I HN -0.132 nan 8.210 nan 0.000 0.523 168 K N 1.748 122.101 120.400 -0.079 0.000 2.063 168 K HA -0.082 4.223 4.320 -0.025 0.000 0.208 168 K C 0.806 177.385 176.600 -0.035 0.000 1.048 168 K CA 1.979 58.229 56.287 -0.062 0.000 0.928 168 K CB 0.046 32.516 32.500 -0.049 0.000 0.713 168 K HN 0.704 nan 8.250 nan 0.000 0.442 169 T N -1.311 113.227 114.554 -0.026 0.000 2.945 169 T HA 0.230 4.565 4.350 -0.025 0.000 0.286 169 T C -0.475 174.219 174.700 -0.010 0.000 1.025 169 T CA -1.066 61.027 62.100 -0.011 0.000 1.039 169 T CB 1.922 70.784 68.868 -0.009 0.000 1.068 169 T HN 0.097 nan 8.240 nan 0.000 0.497 170 K N 0.214 120.611 120.400 -0.004 0.000 2.511 170 K HA 0.293 4.598 4.320 -0.025 0.000 0.280 170 K C 1.404 177.994 176.600 -0.016 0.000 1.008 170 K CA 1.242 57.521 56.287 -0.015 0.000 1.050 170 K CB -0.671 31.810 32.500 -0.032 0.000 0.889 170 K HN 1.119 nan 8.250 nan 0.000 0.484 171 G N 3.153 111.944 108.800 -0.015 0.000 2.234 171 G HA2 -0.257 3.688 3.960 -0.025 0.000 0.235 171 G HA3 -0.257 3.688 3.960 -0.025 0.000 0.235 171 G C -0.238 174.653 174.900 -0.015 0.000 0.997 171 G CA 0.077 45.170 45.100 -0.013 0.000 0.623 171 G HN 0.605 nan 8.290 nan 0.000 0.514 172 K N 1.282 121.670 120.400 -0.020 0.000 2.237 172 K HA 0.546 4.852 4.320 -0.025 0.000 0.270 172 K C 0.359 176.938 176.600 -0.035 0.000 1.015 172 K CA 0.626 56.896 56.287 -0.028 0.000 0.949 172 K CB 1.207 33.686 32.500 -0.035 0.000 0.976 172 K HN 0.585 nan 8.250 nan 0.000 0.472 173 S N -0.072 115.605 115.700 -0.038 0.000 2.588 173 S HA 0.826 5.281 4.470 -0.025 0.000 0.275 173 S C -1.344 173.229 174.600 -0.044 0.000 1.130 173 S CA -1.033 57.139 58.200 -0.046 0.000 0.855 173 S CB 2.142 65.320 63.200 -0.035 0.000 1.116 173 S HN 0.670 nan 8.310 nan 0.000 0.472 174 A N 0.770 123.560 122.820 -0.049 0.000 2.539 174 A HA 0.730 5.035 4.320 -0.025 0.000 0.296 174 A C -1.327 176.267 177.584 0.017 0.000 1.073 174 A CA -0.776 51.249 52.037 -0.022 0.000 0.700 174 A CB 1.082 20.061 19.000 -0.034 0.000 1.296 174 A HN 0.836 nan 8.150 nan 0.000 0.405 175 D N 0.026 120.449 120.400 0.038 0.000 2.425 175 D HA 0.406 5.031 4.640 -0.025 0.000 0.247 175 D C -1.036 175.357 176.300 0.154 0.000 1.147 175 D CA 1.562 55.596 54.000 0.056 0.000 0.879 175 D CB 0.227 41.044 40.800 0.027 0.000 1.179 175 D HN 0.318 nan 8.370 nan 0.000 0.456 176 F N 2.920 122.819 119.950 -0.085 0.000 2.872 176 F HA 0.176 4.694 4.527 -0.014 0.000 0.363 176 F C -0.369 175.386 175.800 -0.074 0.000 1.357 176 F CA -0.531 57.417 58.000 -0.086 0.000 1.174 176 F CB 0.328 39.241 39.000 -0.145 0.000 1.860 176 F HN 0.216 nan 8.300 nan 0.000 0.615 177 T N -1.155 113.286 114.554 -0.188 0.000 2.918 177 T HA 0.357 4.692 4.350 -0.025 0.000 0.283 177 T C 0.413 174.995 174.700 -0.197 0.000 1.001 177 T CA -0.253 61.750 62.100 -0.160 0.000 1.041 177 T CB 1.230 70.049 68.868 -0.081 0.000 1.028 177 T HN 0.496 nan 8.240 nan 0.000 0.511 178 N N -1.187 117.448 118.700 -0.107 0.000 2.725 178 N HA -0.182 4.543 4.740 -0.025 0.000 0.249 178 N C -1.030 174.436 175.510 -0.073 0.000 1.103 178 N CA 0.490 53.497 53.050 -0.072 0.000 0.707 178 N CB -1.755 36.691 38.487 -0.067 0.000 1.043 178 N HN 0.645 nan 8.380 nan 0.000 0.553 179 F N 1.433 121.261 119.950 -0.204 0.000 2.404 179 F HA 0.394 4.911 4.527 -0.017 0.000 0.345 179 F C 0.128 176.003 175.800 0.125 0.000 1.110 179 F CA -1.154 56.780 58.000 -0.110 0.000 1.130 179 F CB 0.902 39.812 39.000 -0.149 0.000 1.129 179 F HN -0.039 nan 8.300 nan 0.000 0.500 180 D N 8.294 128.241 120.400 -0.755 0.000 2.373 180 D HA 0.290 4.915 4.640 -0.025 0.000 0.227 180 D C -1.797 174.177 176.300 -0.544 0.000 1.091 180 D CA -2.510 51.238 54.000 -0.420 0.000 0.840 180 D CB 1.719 42.364 40.800 -0.260 0.000 1.060 180 D HN 0.305 nan 8.370 nan 0.000 0.502 181 P HA -0.057 nan 4.420 nan 0.000 0.230 181 P C 0.980 178.325 177.300 0.074 0.000 1.158 181 P CA 0.335 63.460 63.100 0.042 0.000 0.769 181 P CB 0.474 32.146 31.700 -0.047 0.000 0.807 182 R N -0.116 120.433 120.500 0.082 0.000 2.189 182 R HA 0.002 4.327 4.340 -0.025 0.000 0.223 182 R C 2.461 178.779 176.300 0.030 0.000 1.092 182 R CA 1.205 57.364 56.100 0.099 0.000 0.989 182 R CB -0.932 29.408 30.300 0.067 0.000 0.876 182 R HN 0.232 nan 8.270 nan 0.000 0.457 183 G N 0.326 109.113 108.800 -0.022 0.000 2.776 183 G HA2 -0.102 3.843 3.960 -0.025 0.000 0.209 183 G HA3 -0.102 3.843 3.960 -0.025 0.000 0.209 183 G C 1.101 176.041 174.900 0.066 0.000 1.145 183 G CA 0.193 45.296 45.100 0.004 0.000 0.791 183 G HN 0.184 nan 8.290 nan 0.000 0.530 184 L N -0.044 121.225 121.223 0.076 0.000 2.693 184 L HA 0.394 4.719 4.340 -0.025 0.000 0.235 184 L C 0.479 177.383 176.870 0.058 0.000 1.127 184 L CA -0.246 54.649 54.840 0.092 0.000 0.914 184 L CB 0.156 42.251 42.059 0.059 0.000 1.193 184 L HN 0.030 nan 8.230 nan 0.000 0.502 185 L N 1.966 123.217 121.223 0.046 0.000 2.350 185 L HA 0.355 4.680 4.340 -0.025 0.000 0.275 185 L C -1.787 175.093 176.870 0.016 0.000 1.099 185 L CA -1.726 53.128 54.840 0.024 0.000 0.808 185 L CB 0.639 42.702 42.059 0.007 0.000 1.149 185 L HN -0.128 nan 8.230 nan 0.000 0.442 186 P HA 0.057 nan 4.420 nan 0.000 0.279 186 P C 0.139 177.432 177.300 -0.013 0.000 1.282 186 P CA -0.439 62.663 63.100 0.003 0.000 0.788 186 P CB 1.012 32.711 31.700 -0.001 0.000 1.139 187 E N -0.222 119.968 120.200 -0.018 0.000 2.072 187 E HA -0.070 4.265 4.350 -0.025 0.000 0.190 187 E C 0.572 177.147 176.600 -0.042 0.000 0.982 187 E CA 0.574 56.959 56.400 -0.027 0.000 0.803 187 E CB -0.016 29.669 29.700 -0.024 0.000 0.755 187 E HN 0.368 nan 8.360 nan 0.000 0.453 188 S N -0.451 115.216 115.700 -0.056 0.000 2.578 188 S HA 0.294 4.749 4.470 -0.025 0.000 0.283 188 S C 0.376 174.934 174.600 -0.070 0.000 1.195 188 S CA -0.703 57.450 58.200 -0.077 0.000 1.050 188 S CB 1.103 64.231 63.200 -0.121 0.000 1.012 188 S HN 0.309 nan 8.310 nan 0.000 0.511 189 L N 2.570 123.760 121.223 -0.054 0.000 2.910 189 L HA 0.337 4.662 4.340 -0.025 0.000 0.252 189 L C -0.299 176.607 176.870 0.060 0.000 1.195 189 L CA -0.343 54.492 54.840 -0.009 0.000 1.003 189 L CB 0.025 42.080 42.059 -0.007 0.000 1.328 189 L HN 0.531 nan 8.230 nan 0.000 0.540 190 D N 1.221 121.573 120.400 -0.079 0.000 2.443 190 D HA 0.233 4.858 4.640 -0.025 0.000 0.239 190 D C -0.404 175.831 176.300 -0.109 0.000 1.136 190 D CA 0.770 54.663 54.000 -0.177 0.000 0.879 190 D CB 0.655 41.119 40.800 -0.561 0.000 1.195 190 D HN 0.136 nan 8.370 nan 0.000 0.443 191 Y N -1.629 118.630 120.300 -0.067 0.000 2.705 191 Y HA 0.638 5.173 4.550 -0.024 0.000 0.332 191 Y C -1.490 174.421 175.900 0.017 0.000 1.221 191 Y CA -1.446 56.617 58.100 -0.061 0.000 1.059 191 Y CB 1.090 39.559 38.460 0.015 0.000 1.298 191 Y HN 0.238 nan 8.280 nan 0.000 0.459 192 W N 0.577 122.156 121.300 0.464 0.000 2.689 192 W HA 0.640 5.285 4.660 -0.026 0.000 0.340 192 W C -0.888 175.888 176.519 0.428 0.000 1.060 192 W CA -0.774 56.772 57.345 0.335 0.000 1.218 192 W CB 2.365 31.988 29.460 0.271 0.000 1.410 192 W HN 0.705 nan 8.180 nan 0.000 0.528 193 T N 2.492 117.404 114.554 0.597 0.000 2.933 193 T HA 0.648 4.983 4.350 -0.025 0.000 0.305 193 T C -1.738 173.215 174.700 0.422 0.000 1.092 193 T CA -0.222 62.140 62.100 0.437 0.000 1.008 193 T CB 1.298 70.369 68.868 0.339 0.000 1.102 193 T HN 0.323 nan 8.240 nan 0.000 0.469 194 Y N 2.124 122.561 120.300 0.228 0.000 2.624 194 Y HA 0.771 5.306 4.550 -0.026 0.000 0.334 194 Y C -3.280 172.752 175.900 0.221 0.000 1.155 194 Y CA -2.506 55.707 58.100 0.188 0.000 1.046 194 Y CB 0.734 39.290 38.460 0.161 0.000 1.316 194 Y HN 0.383 nan 8.280 nan 0.000 0.457 195 P HA 0.523 nan 4.420 nan 0.000 0.286 195 P C -0.482 176.897 177.300 0.132 0.000 1.269 195 P CA 0.360 63.491 63.100 0.052 0.000 0.787 195 P CB 2.003 33.767 31.700 0.107 0.000 0.920 196 G N 1.540 110.420 108.800 0.133 0.000 2.871 196 G HA2 0.632 4.577 3.960 -0.025 0.000 0.282 196 G HA3 0.632 4.577 3.960 -0.025 0.000 0.282 196 G C -0.979 174.095 174.900 0.290 0.000 1.212 196 G CA -0.380 44.917 45.100 0.328 0.000 0.812 196 G HN 0.643 nan 8.290 nan 0.000 0.547 197 S N -1.495 114.448 115.700 0.405 0.000 2.740 197 S HA 0.749 5.204 4.470 -0.025 0.000 0.300 197 S C -0.393 174.425 174.600 0.364 0.000 1.147 197 S CA -0.768 57.593 58.200 0.269 0.000 0.871 197 S CB 1.059 64.365 63.200 0.177 0.000 1.173 197 S HN 0.610 nan 8.310 nan 0.000 0.510 198 L N 1.283 122.620 121.223 0.190 0.000 2.467 198 L HA 0.276 4.601 4.340 -0.025 0.000 0.270 198 L C 1.653 178.654 176.870 0.219 0.000 1.205 198 L CA 0.040 54.997 54.840 0.195 0.000 0.828 198 L CB 0.697 42.786 42.059 0.051 0.000 1.101 198 L HN 1.092 nan 8.230 nan 0.000 0.479 199 T N -3.777 110.946 114.554 0.282 0.000 3.086 199 T HA 0.101 4.436 4.350 -0.025 0.000 0.250 199 T C 0.441 175.239 174.700 0.164 0.000 1.074 199 T CA 0.037 62.281 62.100 0.240 0.000 0.988 199 T CB -0.287 68.736 68.868 0.258 0.000 0.988 199 T HN 0.725 nan 8.240 nan 0.000 0.530 200 T N -1.044 113.459 114.554 -0.086 0.000 2.906 200 T HA 0.648 4.983 4.350 -0.025 0.000 0.295 200 T C -3.385 170.741 174.700 -0.958 0.000 1.075 200 T CA -2.433 59.286 62.100 -0.634 0.000 1.005 200 T CB 1.759 70.354 68.868 -0.454 0.000 1.136 200 T HN -0.242 nan 8.240 nan 0.000 0.498 201 P HA 0.136 nan 4.420 nan 0.000 0.266 201 P C -1.530 175.146 177.300 -1.040 0.000 1.193 201 P CA -1.072 60.979 63.100 -1.747 0.000 0.770 201 P CB 0.083 30.121 31.700 -2.770 0.000 0.836 202 P HA 0.006 nan 4.420 nan 0.000 0.239 202 P C 0.204 177.235 177.300 -0.448 0.000 1.184 202 P CA 0.459 63.154 63.100 -0.676 0.000 0.760 202 P CB -0.135 31.428 31.700 -0.229 0.000 0.884 203 L N -2.850 118.135 121.223 -0.397 0.000 3.843 203 L HA -0.205 4.120 4.340 -0.025 0.000 0.411 203 L C 0.372 177.205 176.870 -0.061 0.000 1.205 203 L CA 0.012 54.746 54.840 -0.178 0.000 0.945 203 L CB -2.365 39.609 42.059 -0.141 0.000 1.929 203 L HN 0.071 nan 8.230 nan 0.000 0.934 204 L N 0.710 121.891 121.223 -0.070 0.000 2.490 204 L HA 0.017 4.342 4.340 -0.025 0.000 0.274 204 L C 1.244 178.113 176.870 -0.001 0.000 1.201 204 L CA 0.415 55.232 54.840 -0.038 0.000 0.869 204 L CB 0.171 42.186 42.059 -0.072 0.000 1.123 204 L HN 0.162 nan 8.230 nan 0.000 0.484 205 E N 2.575 122.781 120.200 0.011 0.000 2.028 205 E HA 0.083 4.418 4.350 -0.025 0.000 0.275 205 E C 0.164 176.768 176.600 0.007 0.000 1.171 205 E CA -0.239 56.183 56.400 0.037 0.000 1.186 205 E CB 0.088 29.819 29.700 0.050 0.000 1.256 205 E HN 0.724 nan 8.360 nan 0.000 0.474 206 C N -1.136 118.155 119.300 -0.015 0.000 3.240 206 C HA 0.418 4.863 4.460 -0.025 0.000 0.271 206 C C 0.418 175.378 174.990 -0.050 0.000 1.534 206 C CA -0.656 58.335 59.018 -0.046 0.000 1.796 206 C CB -1.027 26.655 27.740 -0.097 0.000 2.892 206 C HN 0.151 nan 8.230 nan 0.000 0.566 207 V N 1.509 121.382 119.914 -0.068 0.000 2.581 207 V HA 0.536 4.641 4.120 -0.025 0.000 0.303 207 V C 0.047 175.998 176.094 -0.237 0.000 1.041 207 V CA 0.237 62.408 62.300 -0.214 0.000 0.907 207 V CB 1.861 33.420 31.823 -0.441 0.000 0.994 207 V HN 0.410 nan 8.190 nan 0.000 0.442 208 T N 3.810 118.177 114.554 -0.312 0.000 2.770 208 T HA 0.337 4.672 4.350 -0.025 0.000 0.297 208 T C -0.665 173.786 174.700 -0.414 0.000 0.997 208 T CA -0.088 61.850 62.100 -0.269 0.000 0.949 208 T CB 0.152 68.884 68.868 -0.228 0.000 0.941 208 T HN 0.559 nan 8.240 nan 0.000 0.457 209 W N 3.749 124.824 121.300 -0.375 0.000 2.287 209 W HA 0.551 5.194 4.660 -0.029 0.000 0.313 209 W C 0.047 176.430 176.519 -0.226 0.000 1.267 209 W CA -0.719 56.411 57.345 -0.357 0.000 1.201 209 W CB 0.530 29.624 29.460 -0.611 0.000 1.196 209 W HN 0.449 nan 8.180 nan 0.000 0.536 210 I N 4.814 125.417 120.570 0.055 0.000 2.466 210 I HA 0.184 4.339 4.170 -0.025 0.000 0.279 210 I C -0.809 175.379 176.117 0.117 0.000 1.033 210 I CA -0.845 60.454 61.300 -0.002 0.000 1.123 210 I CB 0.794 38.622 38.000 -0.288 0.000 1.237 210 I HN -0.080 nan 8.210 nan 0.000 0.460 211 V N 6.903 126.967 119.914 0.250 0.000 2.350 211 V HA 0.358 4.463 4.120 -0.025 0.000 0.276 211 V C 0.386 176.660 176.094 0.300 0.000 1.028 211 V CA -0.586 61.836 62.300 0.203 0.000 0.860 211 V CB 1.544 33.463 31.823 0.160 0.000 0.990 211 V HN 0.488 nan 8.190 nan 0.000 0.453 212 L N 4.564 125.859 121.223 0.120 0.000 2.416 212 L HA 0.276 4.601 4.340 -0.025 0.000 0.272 212 L C 1.688 178.638 176.870 0.135 0.000 1.161 212 L CA -0.059 54.833 54.840 0.086 0.000 0.845 212 L CB 0.471 42.538 42.059 0.013 0.000 1.119 212 L HN 0.708 nan 8.230 nan 0.000 0.464 213 K N 2.592 122.911 120.400 -0.135 0.000 2.057 213 K HA -0.114 4.191 4.320 -0.025 0.000 0.206 213 K C 0.703 177.313 176.600 0.016 0.000 1.050 213 K CA 1.038 57.166 56.287 -0.264 0.000 0.935 213 K CB 0.233 32.196 32.500 -0.895 0.000 0.715 213 K HN 0.652 nan 8.250 nan 0.000 0.439 214 E N 1.819 121.988 120.200 -0.051 0.000 2.194 214 E HA 0.170 4.506 4.350 -0.025 0.000 0.284 214 E C -2.445 174.185 176.600 0.051 0.000 1.035 214 E CA -2.607 53.790 56.400 -0.005 0.000 0.836 214 E CB 1.128 30.794 29.700 -0.057 0.000 1.070 214 E HN 0.084 nan 8.360 nan 0.000 0.401 215 P HA 0.219 nan 4.420 nan 0.000 0.278 215 P C -0.648 176.691 177.300 0.066 0.000 1.258 215 P CA -0.350 62.785 63.100 0.059 0.000 0.811 215 P CB 0.610 32.321 31.700 0.017 0.000 1.063 216 I N -2.672 117.947 120.570 0.081 0.000 2.607 216 I HA 0.627 4.782 4.170 -0.025 0.000 0.305 216 I C -0.447 175.725 176.117 0.092 0.000 0.995 216 I CA -0.617 60.731 61.300 0.080 0.000 1.148 216 I CB 1.961 40.014 38.000 0.088 0.000 1.323 216 I HN 0.026 nan 8.210 nan 0.000 0.461 217 S N 3.414 119.158 115.700 0.074 0.000 2.525 217 S HA 0.738 5.193 4.470 -0.025 0.000 0.290 217 S C -0.251 174.376 174.600 0.045 0.000 1.152 217 S CA -0.664 57.575 58.200 0.064 0.000 1.072 217 S CB 1.822 65.051 63.200 0.050 0.000 1.027 217 S HN 0.681 nan 8.310 nan 0.000 0.500 218 V N 0.069 119.995 119.914 0.020 0.000 3.040 218 V HA 0.877 4.982 4.120 -0.025 0.000 0.312 218 V C 0.003 176.069 176.094 -0.047 0.000 1.115 218 V CA -1.138 61.146 62.300 -0.027 0.000 0.998 218 V CB 1.562 33.332 31.823 -0.089 0.000 1.042 218 V HN 0.873 nan 8.190 nan 0.000 0.433 219 S N 1.160 116.821 115.700 -0.065 0.000 2.632 219 S HA 0.323 4.778 4.470 -0.025 0.000 0.267 219 S C 1.369 175.913 174.600 -0.094 0.000 1.276 219 S CA 0.120 58.284 58.200 -0.060 0.000 0.998 219 S CB 1.187 64.358 63.200 -0.048 0.000 0.953 219 S HN 1.857 nan 8.310 nan 0.000 0.547 220 S N 0.650 116.308 115.700 -0.069 0.000 2.399 220 S HA -0.167 4.288 4.470 -0.025 0.000 0.231 220 S C 1.287 175.826 174.600 -0.101 0.000 1.022 220 S CA 1.196 59.350 58.200 -0.077 0.000 0.983 220 S CB -0.808 62.366 63.200 -0.044 0.000 0.803 220 S HN 0.791 nan 8.310 nan 0.000 0.480 221 E N 1.715 121.862 120.200 -0.087 0.000 2.106 221 E HA -0.079 4.256 4.350 -0.025 0.000 0.192 221 E C 2.370 178.888 176.600 -0.136 0.000 0.984 221 E CA 1.313 57.660 56.400 -0.088 0.000 0.806 221 E CB -0.346 29.318 29.700 -0.061 0.000 0.750 221 E HN 0.678 nan 8.360 nan 0.000 0.458 222 Q N 0.030 119.725 119.800 -0.174 0.000 2.046 222 Q HA -0.099 4.227 4.340 -0.025 0.000 0.200 222 Q C 2.267 177.964 176.000 -0.504 0.000 0.975 222 Q CA 1.450 57.093 55.803 -0.266 0.000 0.836 222 Q CB -0.012 28.583 28.738 -0.239 0.000 0.896 222 Q HN 0.186 nan 8.270 nan 0.000 0.428 223 V N 1.082 120.694 119.914 -0.504 0.000 2.515 223 V HA -0.219 3.886 4.120 -0.025 0.000 0.250 223 V C 2.188 178.053 176.094 -0.382 0.000 1.058 223 V CA 0.983 62.898 62.300 -0.642 0.000 1.064 223 V CB -0.449 31.163 31.823 -0.352 0.000 0.675 223 V HN 0.357 nan 8.190 nan 0.000 0.461 224 L N 0.012 121.106 121.223 -0.215 0.000 2.042 224 L HA -0.193 4.132 4.340 -0.025 0.000 0.210 224 L C 2.425 179.237 176.870 -0.097 0.000 1.076 224 L CA 1.986 56.761 54.840 -0.109 0.000 0.749 224 L CB -1.223 40.792 42.059 -0.073 0.000 0.893 224 L HN 0.314 nan 8.230 nan 0.000 0.432 225 K N -1.158 119.165 120.400 -0.127 0.000 2.097 225 K HA -0.156 4.149 4.320 -0.025 0.000 0.206 225 K C 1.900 178.480 176.600 -0.033 0.000 1.049 225 K CA 1.024 57.267 56.287 -0.075 0.000 0.933 225 K CB -0.286 32.172 32.500 -0.070 0.000 0.717 225 K HN 0.033 nan 8.250 nan 0.000 0.442 226 F N 1.038 120.725 119.950 -0.438 0.000 2.126 226 F HA -0.133 4.387 4.527 -0.012 0.000 0.299 226 F C 1.727 177.266 175.800 -0.436 0.000 1.096 226 F CA 1.254 58.803 58.000 -0.753 0.000 1.255 226 F CB -0.623 37.517 39.000 -1.433 0.000 0.997 226 F HN -0.007 nan 8.300 nan 0.000 0.479 227 R N 0.158 120.660 120.500 0.003 0.000 2.328 227 R HA -0.095 4.230 4.340 -0.025 0.000 0.207 227 R C 1.567 177.939 176.300 0.119 0.000 1.056 227 R CA 0.590 56.812 56.100 0.205 0.000 1.016 227 R CB -0.285 30.119 30.300 0.172 0.000 0.872 227 R HN 0.289 nan 8.270 nan 0.000 0.471 228 K N 0.277 120.701 120.400 0.040 0.000 2.404 228 K HA 0.150 4.455 4.320 -0.025 0.000 0.194 228 K C 0.354 176.953 176.600 -0.001 0.000 1.023 228 K CA -0.006 56.288 56.287 0.011 0.000 1.094 228 K CB 0.344 32.832 32.500 -0.020 0.000 0.841 228 K HN 0.076 nan 8.250 nan 0.000 0.523 229 L N 1.027 122.260 121.223 0.017 0.000 2.476 229 L HA 0.091 4.416 4.340 -0.025 0.000 0.255 229 L C 0.040 176.894 176.870 -0.026 0.000 1.218 229 L CA -0.099 54.743 54.840 0.003 0.000 0.819 229 L CB 0.441 42.542 42.059 0.070 0.000 1.119 229 L HN 0.121 nan 8.230 nan 0.000 0.485 230 N N -0.570 118.106 118.700 -0.040 0.000 2.269 230 N HA 0.279 5.004 4.740 -0.025 0.000 0.304 230 N C -0.104 175.386 175.510 -0.032 0.000 1.072 230 N CA -0.702 52.320 53.050 -0.047 0.000 0.802 230 N CB 1.792 40.281 38.487 0.004 0.000 1.348 230 N HN 0.349 nan 8.380 nan 0.000 0.484 231 F N 0.562 120.525 119.950 0.021 0.000 2.234 231 F HA -0.027 4.462 4.527 -0.063 0.000 0.296 231 F C 1.658 177.417 175.800 -0.070 0.000 1.089 231 F CA 0.295 58.273 58.000 -0.035 0.000 1.343 231 F CB -0.249 38.736 39.000 -0.025 0.000 1.040 231 F HN 0.503 nan 8.300 nan 0.000 0.498 232 N N 0.780 119.576 118.700 0.159 0.000 2.399 232 N HA 0.161 4.886 4.740 -0.025 0.000 0.250 232 N C 0.397 175.923 175.510 0.026 0.000 1.272 232 N CA 0.341 53.430 53.050 0.064 0.000 0.928 232 N CB 0.708 39.228 38.487 0.056 0.000 1.158 232 N HN 0.105 nan 8.380 nan 0.000 0.463 233 G N -0.771 108.032 108.800 0.005 0.000 2.477 233 G HA2 0.149 4.094 3.960 -0.025 0.000 0.304 233 G HA3 0.149 4.094 3.960 -0.025 0.000 0.304 233 G C -0.485 174.414 174.900 -0.002 0.000 1.175 233 G CA -0.618 44.480 45.100 -0.003 0.000 0.907 233 G HN 0.753 nan 8.290 nan 0.000 0.509 234 E N -0.482 119.715 120.200 -0.005 0.000 2.465 234 E HA 0.303 4.638 4.350 -0.025 0.000 0.260 234 E C 1.349 177.946 176.600 -0.005 0.000 0.980 234 E CA 1.083 57.479 56.400 -0.005 0.000 0.927 234 E CB 0.015 29.710 29.700 -0.009 0.000 0.934 234 E HN 1.073 nan 8.360 nan 0.000 0.459 235 G N 3.502 112.301 108.800 -0.003 0.000 2.176 235 G HA2 -0.269 3.676 3.960 -0.025 0.000 0.253 235 G HA3 -0.269 3.676 3.960 -0.025 0.000 0.253 235 G C -0.067 174.831 174.900 -0.003 0.000 0.979 235 G CA 0.400 45.497 45.100 -0.004 0.000 0.641 235 G HN 0.591 nan 8.290 nan 0.000 0.530 236 E N 0.423 120.623 120.200 -0.001 0.000 2.243 236 E HA 0.507 4.843 4.350 -0.025 0.000 0.260 236 E C -2.580 174.024 176.600 0.008 0.000 0.985 236 E CA -2.230 54.170 56.400 -0.000 0.000 0.858 236 E CB 1.133 30.831 29.700 -0.003 0.000 1.210 236 E HN 0.071 nan 8.360 nan 0.000 0.411 237 P HA -0.049 nan 4.420 nan 0.000 0.265 237 P C -0.823 176.496 177.300 0.032 0.000 1.193 237 P CA 0.265 63.375 63.100 0.018 0.000 0.765 237 P CB 0.384 32.094 31.700 0.016 0.000 0.823 238 E N 2.857 123.078 120.200 0.034 0.000 2.324 238 E HA 0.029 4.364 4.350 -0.025 0.000 0.271 238 E C -0.661 175.980 176.600 0.069 0.000 1.028 238 E CA -0.045 56.382 56.400 0.045 0.000 0.890 238 E CB 0.296 30.016 29.700 0.033 0.000 1.004 238 E HN 0.374 nan 8.360 nan 0.000 0.431 239 E N 4.189 124.449 120.200 0.101 0.000 2.220 239 E HA 0.196 4.531 4.350 -0.025 0.000 0.256 239 E C -1.013 175.668 176.600 0.134 0.000 0.881 239 E CA -0.887 55.611 56.400 0.164 0.000 0.766 239 E CB 1.199 31.055 29.700 0.260 0.000 1.187 239 E HN 0.342 nan 8.360 nan 0.000 0.419 240 L N 2.561 123.835 121.223 0.085 0.000 2.453 240 L HA 0.128 4.453 4.340 -0.025 0.000 0.272 240 L C 0.337 177.074 176.870 -0.221 0.000 1.182 240 L CA 0.640 55.476 54.840 -0.006 0.000 0.858 240 L CB 0.169 42.258 42.059 0.051 0.000 1.120 240 L HN 0.732 nan 8.230 nan 0.000 0.474 241 M N 5.899 125.238 119.600 -0.434 0.000 2.557 241 M HA 0.386 4.851 4.480 -0.025 0.000 0.328 241 M C -0.791 175.333 176.300 -0.293 0.000 1.423 241 M CA -0.274 54.421 55.300 -1.009 0.000 1.418 241 M CB -0.169 32.058 32.600 -0.621 0.000 1.381 241 M HN 0.428 nan 8.290 nan 0.000 0.467 242 V N 0.908 120.675 119.914 -0.246 0.000 3.114 242 V HA 0.574 4.679 4.120 -0.025 0.000 0.308 242 V C -0.396 175.685 176.094 -0.020 0.000 1.168 242 V CA -0.929 61.361 62.300 -0.017 0.000 1.015 242 V CB 1.951 33.887 31.823 0.188 0.000 1.050 242 V HN 0.740 nan 8.190 nan 0.000 0.433 243 D N 2.174 122.592 120.400 0.029 0.000 2.723 243 D HA -0.152 4.473 4.640 -0.025 0.000 0.236 243 D C 0.271 176.373 176.300 -0.330 0.000 1.138 243 D CA 1.381 55.446 54.000 0.108 0.000 0.676 243 D CB -0.927 39.947 40.800 0.124 0.000 1.069 243 D HN 1.069 nan 8.370 nan 0.000 0.430 244 N N 0.393 118.816 118.700 -0.462 0.000 2.802 244 N HA 0.061 4.786 4.740 -0.025 0.000 0.288 244 N C -0.079 175.092 175.510 -0.565 0.000 1.268 244 N CA -0.527 51.840 53.050 -1.138 0.000 1.035 244 N CB -0.459 37.582 38.487 -0.743 0.000 1.353 244 N HN 0.444 nan 8.380 nan 0.000 0.522 245 W N -0.520 120.622 121.300 -0.263 0.000 2.844 245 W HA 0.548 5.192 4.660 -0.026 0.000 0.340 245 W C -0.518 176.124 176.519 0.206 0.000 1.093 245 W CA -1.088 56.289 57.345 0.053 0.000 1.212 245 W CB 0.750 30.239 29.460 0.048 0.000 1.422 245 W HN -0.128 nan 8.180 nan 0.000 0.515 246 R N 2.815 123.531 120.500 0.359 0.000 2.428 246 R HA 0.473 4.798 4.340 -0.025 0.000 0.294 246 R C -2.329 174.109 176.300 0.230 0.000 1.000 246 R CA -1.459 54.736 56.100 0.158 0.000 0.960 246 R CB 1.383 31.786 30.300 0.171 0.000 1.076 246 R HN 0.095 nan 8.270 nan 0.000 0.475 247 P HA 0.066 nan 4.420 nan 0.000 0.272 247 P C -1.133 176.207 177.300 0.066 0.000 1.240 247 P CA -0.215 63.002 63.100 0.196 0.000 0.791 247 P CB 0.744 32.484 31.700 0.068 0.000 0.978 248 A N 2.133 124.980 122.820 0.045 0.000 2.531 248 A HA 0.138 4.443 4.320 -0.025 0.000 0.236 248 A C 0.188 177.746 177.584 -0.045 0.000 1.062 248 A CA 0.250 52.263 52.037 -0.040 0.000 0.760 248 A CB -0.383 18.587 19.000 -0.048 0.000 0.995 248 A HN 0.405 nan 8.150 nan 0.000 0.501 249 Q N 1.534 121.297 119.800 -0.062 0.000 2.248 249 Q HA 0.488 4.813 4.340 -0.025 0.000 0.263 249 Q C -2.432 173.539 176.000 -0.049 0.000 1.007 249 Q CA -2.067 53.710 55.803 -0.043 0.000 0.877 249 Q CB 0.837 29.564 28.738 -0.019 0.000 1.315 249 Q HN 0.622 nan 8.270 nan 0.000 0.454 250 P HA -0.013 nan 4.420 nan 0.000 0.268 250 P C 0.516 177.795 177.300 -0.034 0.000 1.204 250 P CA -0.176 62.901 63.100 -0.037 0.000 0.768 250 P CB 0.853 32.537 31.700 -0.026 0.000 0.842 251 L N 3.409 124.601 121.223 -0.050 0.000 2.141 251 L HA -0.118 4.207 4.340 -0.025 0.000 0.209 251 L C 1.473 178.338 176.870 -0.008 0.000 1.094 251 L CA 1.575 56.384 54.840 -0.052 0.000 0.763 251 L CB -0.933 41.078 42.059 -0.081 0.000 0.908 251 L HN 0.551 nan 8.230 nan 0.000 0.437 252 K N -1.106 119.290 120.400 -0.006 0.000 1.844 252 K HA -0.364 3.941 4.320 -0.025 0.000 0.160 252 K C 0.581 177.190 176.600 0.016 0.000 1.448 252 K CA 1.637 57.928 56.287 0.007 0.000 0.446 252 K CB -1.343 31.168 32.500 0.018 0.000 0.635 252 K HN 0.352 nan 8.250 nan 0.000 0.848 253 N N 2.675 121.392 118.700 0.028 0.000 3.259 253 N HA 0.050 4.776 4.740 -0.025 0.000 0.308 253 N C -1.030 174.509 175.510 0.048 0.000 1.334 253 N CA 0.304 53.373 53.050 0.032 0.000 1.202 253 N CB -0.070 38.436 38.487 0.031 0.000 1.485 253 N HN 0.188 nan 8.380 nan 0.000 0.549 254 R N 0.564 121.093 120.500 0.048 0.000 2.771 254 R HA 0.250 4.575 4.340 -0.025 0.000 0.274 254 R C -1.195 175.139 176.300 0.057 0.000 0.987 254 R CA -0.808 55.337 56.100 0.075 0.000 0.908 254 R CB 1.728 32.100 30.300 0.119 0.000 1.213 254 R HN 0.184 nan 8.270 nan 0.000 0.468 255 Q N 2.161 122.009 119.800 0.081 0.000 2.333 255 Q HA 0.443 4.768 4.340 -0.025 0.000 0.267 255 Q C -1.322 174.743 176.000 0.108 0.000 1.012 255 Q CA -0.400 55.443 55.803 0.067 0.000 0.824 255 Q CB 1.477 30.250 28.738 0.059 0.000 1.290 255 Q HN 0.567 nan 8.270 nan 0.000 0.449 256 I N 3.731 124.350 120.570 0.082 0.000 2.365 256 I HA 0.345 4.500 4.170 -0.025 0.000 0.291 256 I C 0.031 176.241 176.117 0.155 0.000 1.004 256 I CA -0.561 60.823 61.300 0.139 0.000 1.311 256 I CB 1.206 39.225 38.000 0.031 0.000 1.401 256 I HN 0.467 nan 8.210 nan 0.000 0.491 257 K N 4.813 125.336 120.400 0.206 0.000 2.156 257 K HA 0.810 5.115 4.320 -0.025 0.000 0.250 257 K C -0.769 175.934 176.600 0.171 0.000 0.955 257 K CA -0.709 55.660 56.287 0.138 0.000 0.855 257 K CB 2.183 34.738 32.500 0.091 0.000 1.101 257 K HN 0.654 nan 8.250 nan 0.000 0.434 258 A N 0.555 123.382 122.820 0.011 0.000 2.350 258 A HA 0.318 4.623 4.320 -0.025 0.000 0.324 258 A C 0.509 177.912 177.584 -0.301 0.000 1.118 258 A CA -0.668 51.237 52.037 -0.221 0.000 0.783 258 A CB 1.104 19.788 19.000 -0.526 0.000 1.236 258 A HN 0.765 nan 8.150 nan 0.000 0.457 259 S N 0.556 115.983 115.700 -0.455 0.000 2.593 259 S HA 0.321 4.776 4.470 -0.025 0.000 0.217 259 S C 0.117 174.761 174.600 0.073 0.000 0.966 259 S CA 0.239 58.212 58.200 -0.379 0.000 0.914 259 S CB -0.788 61.822 63.200 -0.983 0.000 0.776 259 S HN 1.158 nan 8.310 nan 0.000 0.523 260 F N -0.428 119.509 119.950 -0.021 0.000 2.620 260 F HA 0.828 5.340 4.527 -0.025 0.000 0.320 260 F C -0.550 175.114 175.800 -0.227 0.000 1.069 260 F CA -1.651 56.287 58.000 -0.104 0.000 0.953 260 F CB 1.200 40.069 39.000 -0.219 0.000 1.322 260 F HN -0.114 nan 8.300 nan 0.000 0.479 261 K N 0.000 120.125 120.400 -0.458 0.000 2.780 261 K HA 0.000 4.305 4.320 -0.025 0.000 0.191 261 K CA 0.000 55.978 56.287 -0.514 0.000 0.838 261 K CB 0.000 32.065 32.500 -0.725 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543