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 2bsc_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSFIGSTEN DVGPSLGSYS XXXXXXXLPF VYXTRNKIGY QNANVWHISK DATA SEQUENCE GFcVGLDGKV DLPVVGSLDG QSIYGLTEEV GLLIWMGDTK YSRGTAMSGN DATA SEQUENCE SWENVFSGWc VGANTASTQG LSVRVTPVIL KRNXXXRYSV QKTSIGSIRM DATA SEQUENCE RPYNGSSAGS VQTTVNFSLN PFTLND 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.416 177.584 -0.280 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 V N 0.246 119.970 119.914 -0.317 0.000 2.851 2 V HA 0.838 4.960 4.120 0.004 0.000 0.307 2 V C -0.948 175.094 176.094 -0.087 0.000 1.129 2 V CA 0.088 62.120 62.300 -0.447 0.000 0.932 2 V CB 2.224 33.422 31.823 -1.041 0.000 1.024 2 V HN 1.502 nan 8.190 nan 0.000 0.426 3 S N 5.181 120.924 115.700 0.071 0.000 2.540 3 S HA 0.614 5.086 4.470 0.004 0.000 0.275 3 S C -1.259 173.529 174.600 0.312 0.000 1.123 3 S CA -0.390 57.907 58.200 0.162 0.000 0.907 3 S CB 1.667 64.917 63.200 0.083 0.000 1.081 3 S HN 0.822 nan 8.310 nan 0.000 0.476 4 F N 4.685 124.730 119.950 0.159 0.000 2.424 4 F HA 0.483 5.012 4.527 0.004 0.000 0.356 4 F C 0.736 176.495 175.800 -0.069 0.000 1.110 4 F CA -0.820 57.200 58.000 0.034 0.000 1.161 4 F CB 0.240 39.265 39.000 0.042 0.000 1.115 4 F HN 0.603 nan 8.300 nan 0.000 0.507 5 I N 2.877 122.979 120.570 -0.779 0.000 4.240 5 I HA 0.513 4.685 4.170 0.004 0.000 0.331 5 I C 0.790 176.447 176.117 -0.767 0.000 1.381 5 I CA -0.119 60.814 61.300 -0.610 0.000 1.136 5 I CB -0.077 37.776 38.000 -0.245 0.000 1.137 5 I HN 0.580 nan 8.210 nan 0.000 0.411 6 G N 1.128 109.152 108.800 -1.294 0.000 2.695 6 G HA2 0.596 4.559 3.960 0.004 0.000 0.213 6 G HA3 0.596 4.559 3.960 0.004 0.000 0.213 6 G C -0.764 173.769 174.900 -0.611 0.000 1.406 6 G CA -0.444 44.193 45.100 -0.771 0.000 1.049 6 G HN 0.240 nan 8.290 nan 0.000 0.573 7 S N -1.631 113.964 115.700 -0.175 0.000 2.532 7 S HA 0.452 4.924 4.470 0.004 0.000 0.301 7 S C 1.000 175.671 174.600 0.118 0.000 1.083 7 S CA -0.547 57.659 58.200 0.010 0.000 1.025 7 S CB 1.939 65.118 63.200 -0.034 0.000 1.056 7 S HN 0.494 nan 8.310 nan 0.000 0.494 8 T N 1.425 116.041 114.554 0.104 0.000 2.857 8 T HA 0.036 4.388 4.350 0.004 0.000 0.266 8 T C 0.224 174.820 174.700 -0.174 0.000 1.048 8 T CA 1.058 63.139 62.100 -0.032 0.000 1.139 8 T CB -0.014 68.828 68.868 -0.043 0.000 0.874 8 T HN 0.418 nan 8.240 nan 0.000 0.455 9 E N 2.520 122.625 120.200 -0.159 0.000 2.145 9 E HA 0.404 4.757 4.350 0.004 0.000 0.270 9 E C -0.692 175.750 176.600 -0.262 0.000 0.906 9 E CA -0.371 55.903 56.400 -0.209 0.000 0.761 9 E CB 0.972 30.602 29.700 -0.118 0.000 1.116 9 E HN 0.305 nan 8.360 nan 0.000 0.408 10 N N 2.392 120.852 118.700 -0.400 0.000 2.296 10 N HA 0.268 5.010 4.740 0.004 0.000 0.294 10 N C -1.132 174.254 175.510 -0.207 0.000 1.033 10 N CA -0.620 52.140 53.050 -0.484 0.000 0.839 10 N CB 2.077 39.914 38.487 -1.084 0.000 1.395 10 N HN 0.248 nan 8.380 nan 0.000 0.479 11 D N 1.084 121.456 120.400 -0.046 0.000 2.225 11 D HA 0.239 4.882 4.640 0.004 0.000 0.248 11 D C -0.064 176.387 176.300 0.252 0.000 1.096 11 D CA -0.158 53.906 54.000 0.107 0.000 0.863 11 D CB 2.190 43.058 40.800 0.113 0.000 1.156 11 D HN 0.064 nan 8.370 nan 0.000 0.450 12 V N 1.810 121.866 119.914 0.237 0.000 2.370 12 V HA 0.657 4.779 4.120 0.004 0.000 0.279 12 V C 0.812 177.042 176.094 0.226 0.000 1.029 12 V CA -0.238 62.224 62.300 0.269 0.000 0.870 12 V CB 0.597 32.549 31.823 0.216 0.000 0.984 12 V HN 0.857 nan 8.190 nan 0.000 0.451 13 G N 6.672 115.605 108.800 0.221 0.000 2.733 13 G HA2 -0.083 3.879 3.960 0.004 0.000 0.686 13 G HA3 -0.083 3.879 3.960 0.004 0.000 0.686 13 G C -2.734 172.287 174.900 0.201 0.000 1.373 13 G CA -0.754 44.465 45.100 0.198 0.000 0.838 13 G HN 0.678 nan 8.290 nan 0.000 0.588 14 P HA 0.374 nan 4.420 nan 0.000 0.271 14 P C 0.324 177.720 177.300 0.159 0.000 1.216 14 P CA 0.140 63.330 63.100 0.150 0.000 0.771 14 P CB 1.474 33.243 31.700 0.116 0.000 0.864 15 S N 4.530 120.304 115.700 0.123 0.000 2.525 15 S HA 0.031 4.504 4.470 0.004 0.000 0.285 15 S C 1.015 175.677 174.600 0.103 0.000 1.283 15 S CA -0.322 57.945 58.200 0.112 0.000 1.072 15 S CB -0.846 62.402 63.200 0.079 0.000 0.867 15 S HN 0.649 nan 8.310 nan 0.000 0.492 16 L N 3.264 124.562 121.223 0.126 0.000 3.717 16 L HA -0.144 4.199 4.340 0.004 0.000 0.411 16 L C 0.515 177.438 176.870 0.090 0.000 1.233 16 L CA 0.584 55.490 54.840 0.111 0.000 0.917 16 L CB -1.815 40.282 42.059 0.064 0.000 1.902 16 L HN 0.907 nan 8.230 nan 0.000 0.894 17 G N 0.391 109.266 108.800 0.126 0.000 2.503 17 G HA2 0.440 4.402 3.960 0.004 0.000 0.257 17 G HA3 0.440 4.402 3.960 0.004 0.000 0.257 17 G C -0.102 174.666 174.900 -0.220 0.000 1.214 17 G CA 0.192 45.249 45.100 -0.072 0.000 0.839 17 G HN 0.383 nan 8.290 nan 0.000 0.559 18 S N -0.309 115.091 115.700 -0.499 0.000 2.503 18 S HA 0.651 5.124 4.470 0.004 0.000 0.301 18 S C -1.430 172.717 174.600 -0.754 0.000 1.087 18 S CA -0.250 57.722 58.200 -0.381 0.000 1.042 18 S CB 1.176 64.292 63.200 -0.140 0.000 1.043 18 S HN 0.479 nan 8.310 nan 0.000 0.489 19 Y N 0.280 120.600 120.300 0.034 0.000 2.457 19 Y HA 0.529 5.082 4.550 0.004 0.000 0.343 19 Y C 0.446 176.498 175.900 0.254 0.000 0.994 19 Y CA -0.729 57.415 58.100 0.074 0.000 1.031 19 Y CB 1.806 40.247 38.460 -0.031 0.000 1.246 19 Y HN 0.529 nan 8.280 nan 0.000 0.449 29 P HA 0.529 nan 4.420 nan 0.000 0.278 29 P C -1.459 175.951 177.300 0.182 0.000 1.258 29 P CA -0.353 62.808 63.100 0.102 0.000 0.811 29 P CB 1.182 32.903 31.700 0.035 0.000 1.063 30 F N -0.212 119.751 119.950 0.023 0.000 2.569 30 F HA 0.492 5.021 4.527 0.003 0.000 0.312 30 F C -1.287 174.554 175.800 0.068 0.000 1.109 30 F CA -1.187 56.829 58.000 0.028 0.000 0.919 30 F CB 1.192 40.200 39.000 0.014 0.000 1.211 30 F HN 0.056 nan 8.300 nan 0.000 0.446 31 V N 5.425 125.251 119.914 -0.146 0.000 2.498 31 V HA 0.176 4.299 4.120 0.004 0.000 0.279 31 V C -0.077 175.833 176.094 -0.307 0.000 1.048 31 V CA -0.381 61.793 62.300 -0.209 0.000 0.967 31 V CB 0.275 32.085 31.823 -0.022 0.000 0.988 31 V HN 0.801 nan 8.190 nan 0.000 0.473 35 R N 2.186 122.583 120.500 -0.171 0.000 3.853 35 R HA -0.200 4.143 4.340 0.004 0.000 0.440 35 R C -0.085 176.020 176.300 -0.325 0.000 0.241 35 R CA 2.161 58.129 56.100 -0.221 0.000 1.395 35 R CB -1.727 28.479 30.300 -0.157 0.000 0.984 35 R HN 0.513 nan 8.270 nan 0.000 0.570 36 N N 1.102 119.585 118.700 -0.360 0.000 2.235 36 N HA 0.017 4.760 4.740 0.004 0.000 0.209 36 N C 1.083 176.334 175.510 -0.432 0.000 1.122 36 N CA 0.388 53.070 53.050 -0.614 0.000 0.845 36 N CB 0.342 38.323 38.487 -0.843 0.000 1.004 36 N HN 0.262 nan 8.380 nan 0.000 0.499 37 K N 1.325 121.594 120.400 -0.218 0.000 2.057 37 K HA 0.080 4.403 4.320 0.004 0.000 0.207 37 K C 0.518 177.089 176.600 -0.048 0.000 1.049 37 K CA 0.953 57.202 56.287 -0.062 0.000 0.931 37 K CB 0.016 32.578 32.500 0.102 0.000 0.714 37 K HN 0.124 nan 8.250 nan 0.000 0.440 38 I N 1.302 121.774 120.570 -0.163 0.000 2.206 38 I HA 0.291 4.464 4.170 0.004 0.000 0.292 38 I C 0.372 176.462 176.117 -0.046 0.000 1.156 38 I CA -0.521 60.715 61.300 -0.106 0.000 1.356 38 I CB 0.339 38.176 38.000 -0.273 0.000 1.494 38 I HN 0.195 nan 8.210 nan 0.000 0.601 39 G N 3.578 112.400 108.800 0.036 0.000 2.645 39 G HA2 0.502 4.464 3.960 0.004 0.000 0.292 39 G HA3 0.502 4.464 3.960 0.004 0.000 0.292 39 G C -2.347 172.729 174.900 0.293 0.000 1.415 39 G CA -0.463 44.722 45.100 0.142 0.000 0.785 39 G HN 0.181 nan 8.290 nan 0.000 0.483 40 Y N 0.179 120.615 120.300 0.227 0.000 2.406 40 Y HA 0.735 5.288 4.550 0.004 0.000 0.340 40 Y C -0.517 175.463 175.900 0.134 0.000 0.975 40 Y CA -0.756 57.460 58.100 0.193 0.000 1.056 40 Y CB 2.293 40.887 38.460 0.223 0.000 1.210 40 Y HN 0.634 nan 8.280 nan 0.000 0.448 41 Q N 5.217 124.586 119.800 -0.717 0.000 2.305 41 Q HA 0.421 4.763 4.340 0.004 0.000 0.271 41 Q C -2.135 173.462 176.000 -0.670 0.000 1.046 41 Q CA -0.804 54.643 55.803 -0.594 0.000 0.798 41 Q CB 1.649 30.042 28.738 -0.576 0.000 1.286 41 Q HN 0.733 nan 8.270 nan 0.000 0.435 42 N N 2.148 120.634 118.700 -0.357 0.000 2.549 42 N HA 0.320 5.063 4.740 0.004 0.000 0.290 42 N C -0.660 174.803 175.510 -0.079 0.000 1.122 42 N CA 0.186 53.126 53.050 -0.185 0.000 0.885 42 N CB 1.829 40.319 38.487 0.006 0.000 1.455 42 N HN 0.670 nan 8.380 nan 0.000 0.521 43 A N 2.808 125.572 122.820 -0.094 0.000 2.168 43 A HA 0.031 4.353 4.320 0.004 0.000 0.215 43 A C 0.142 177.731 177.584 0.008 0.000 1.152 43 A CA 0.740 52.744 52.037 -0.055 0.000 0.716 43 A CB -0.127 18.829 19.000 -0.073 0.000 0.794 43 A HN 0.627 nan 8.150 nan 0.000 0.465 44 N N 0.093 118.791 118.700 -0.004 0.000 2.804 44 N HA 0.330 5.072 4.740 0.004 0.000 0.251 44 N C -0.018 175.447 175.510 -0.074 0.000 1.250 44 N CA -0.092 52.961 53.050 0.004 0.000 0.820 44 N CB 1.777 40.259 38.487 -0.008 0.000 1.156 44 N HN 0.018 nan 8.380 nan 0.000 0.512 45 V N -0.831 119.037 119.914 -0.076 0.000 3.212 45 V HA 0.299 4.422 4.120 0.004 0.000 0.244 45 V C 0.077 175.804 176.094 -0.612 0.000 1.151 45 V CA 0.588 62.646 62.300 -0.404 0.000 1.119 45 V CB 0.471 32.016 31.823 -0.463 0.000 0.838 45 V HN 0.541 nan 8.190 nan 0.000 0.470 46 W N -0.753 120.605 121.300 0.097 0.000 3.032 46 W HA 0.472 5.134 4.660 0.004 0.000 0.335 46 W C -0.877 175.685 176.519 0.071 0.000 1.154 46 W CA -0.707 56.697 57.345 0.098 0.000 1.204 46 W CB 1.038 30.578 29.460 0.133 0.000 1.416 46 W HN 0.033 nan 8.180 nan 0.000 0.521 47 H N 3.416 122.589 119.070 0.171 0.000 2.467 47 H HA 0.464 5.022 4.556 0.004 0.000 0.326 47 H C -1.023 174.305 175.328 0.000 0.000 1.094 47 H CA -0.194 55.900 56.048 0.076 0.000 1.253 47 H CB 1.445 31.218 29.762 0.019 0.000 1.439 47 H HN 0.360 nan 8.280 nan 0.000 0.479 48 I N 1.928 122.297 120.570 -0.336 0.000 2.785 48 I HA 0.616 4.789 4.170 0.004 0.000 0.302 48 I C -0.614 175.347 176.117 -0.260 0.000 1.069 48 I CA -0.829 60.298 61.300 -0.289 0.000 1.045 48 I CB 1.973 39.846 38.000 -0.212 0.000 1.236 48 I HN 0.581 nan 8.210 nan 0.000 0.429 49 S N 1.277 116.902 115.700 -0.125 0.000 2.643 49 S HA 0.604 5.077 4.470 0.004 0.000 0.270 49 S C -1.026 173.573 174.600 -0.002 0.000 1.166 49 S CA -1.176 56.995 58.200 -0.050 0.000 0.815 49 S CB 1.145 64.364 63.200 0.032 0.000 1.139 49 S HN 0.785 nan 8.310 nan 0.000 0.472 50 K N 0.774 121.171 120.400 -0.005 0.000 4.075 50 K HA -0.171 4.151 4.320 0.004 0.000 0.278 50 K C 1.049 177.640 176.600 -0.015 0.000 0.862 50 K CA 0.705 56.991 56.287 -0.003 0.000 0.762 50 K CB -2.114 30.395 32.500 0.015 0.000 1.660 50 K HN 1.922 nan 8.250 nan 0.000 0.437 51 G N 0.711 109.475 108.800 -0.061 0.000 2.168 51 G HA2 -0.366 3.597 3.960 0.004 0.000 0.263 51 G HA3 -0.366 3.597 3.960 0.004 0.000 0.263 51 G C 0.092 174.893 174.900 -0.165 0.000 0.977 51 G CA 0.241 45.274 45.100 -0.111 0.000 0.659 51 G HN 0.519 nan 8.290 nan 0.000 0.533 52 F N 1.461 121.252 119.950 -0.266 0.000 2.578 52 F HA 0.442 4.971 4.527 0.004 0.000 0.376 52 F C 0.984 176.501 175.800 -0.471 0.000 1.085 52 F CA 0.051 57.864 58.000 -0.312 0.000 1.260 52 F CB 0.395 39.244 39.000 -0.252 0.000 1.095 52 F HN 0.185 nan 8.300 nan 0.000 0.573 53 c N 6.643 124.680 118.600 -0.938 0.000 2.322 53 c HA 0.755 5.328 4.570 0.004 0.000 0.324 53 c C -0.225 173.276 174.090 -0.981 0.000 1.284 53 c CA -1.011 54.688 56.329 -1.050 0.000 1.606 53 c CB 0.655 42.275 42.510 -1.484 0.000 2.251 53 c HN 0.692 nan 8.230 nan 0.000 0.502 54 V N 3.264 122.895 119.914 -0.472 0.000 3.012 54 V HA 0.947 5.070 4.120 0.004 0.000 0.307 54 V C -0.035 176.209 176.094 0.250 0.000 1.166 54 V CA 0.383 62.664 62.300 -0.031 0.000 0.974 54 V CB 2.218 34.123 31.823 0.136 0.000 1.040 54 V HN 1.059 nan 8.190 nan 0.000 0.428 55 G N 4.190 113.121 108.800 0.218 0.000 3.211 55 G HA2 0.820 4.782 3.960 0.004 0.000 0.262 55 G HA3 0.820 4.782 3.960 0.004 0.000 0.262 55 G C -1.733 173.298 174.900 0.220 0.000 1.352 55 G CA -0.836 44.327 45.100 0.105 0.000 1.004 55 G HN 0.831 nan 8.290 nan 0.000 0.559 56 L N 0.040 121.422 121.223 0.265 0.000 2.445 56 L HA 0.479 4.822 4.340 0.004 0.000 0.262 56 L C -1.538 175.471 176.870 0.233 0.000 0.974 56 L CA -1.003 54.006 54.840 0.281 0.000 0.822 56 L CB 2.702 45.015 42.059 0.423 0.000 1.339 56 L HN 0.325 nan 8.230 nan 0.000 0.409 57 D N 0.966 121.500 120.400 0.224 0.000 2.342 57 D HA 0.694 5.336 4.640 0.004 0.000 0.243 57 D C -0.337 176.256 176.300 0.488 0.000 1.019 57 D CA -0.153 54.022 54.000 0.291 0.000 0.864 57 D CB 2.664 43.571 40.800 0.178 0.000 1.315 57 D HN 0.668 nan 8.370 nan 0.000 0.468 58 G N 0.150 109.240 108.800 0.483 0.000 2.563 58 G HA2 0.605 4.567 3.960 0.004 0.000 0.302 58 G HA3 0.605 4.567 3.960 0.004 0.000 0.302 58 G C -1.189 173.798 174.900 0.145 0.000 1.301 58 G CA -0.637 44.686 45.100 0.372 0.000 0.965 58 G HN 0.303 nan 8.290 nan 0.000 0.480 59 K N 0.799 121.086 120.400 -0.188 0.000 2.535 59 K HA 0.582 4.905 4.320 0.004 0.000 0.251 59 K C -1.492 174.897 176.600 -0.352 0.000 0.942 59 K CA -0.589 55.403 56.287 -0.492 0.000 0.798 59 K CB 2.600 34.296 32.500 -1.341 0.000 1.267 59 K HN 0.325 nan 8.250 nan 0.000 0.434 60 V N 3.858 123.581 119.914 -0.318 0.000 2.398 60 V HA 0.213 4.336 4.120 0.004 0.000 0.286 60 V C -0.168 175.747 176.094 -0.299 0.000 1.026 60 V CA -0.506 61.559 62.300 -0.391 0.000 0.868 60 V CB 1.620 32.968 31.823 -0.793 0.000 0.982 60 V HN 0.876 nan 8.190 nan 0.000 0.443 61 D N 3.083 123.338 120.400 -0.242 0.000 2.360 61 D HA 0.174 4.817 4.640 0.004 0.000 0.210 61 D C 0.624 176.872 176.300 -0.087 0.000 1.047 61 D CA 0.225 54.137 54.000 -0.147 0.000 0.854 61 D CB 0.553 41.280 40.800 -0.122 0.000 0.936 61 D HN 0.358 nan 8.370 nan 0.000 0.514 62 L N 2.863 124.016 121.223 -0.117 0.000 2.461 62 L HA 0.162 4.505 4.340 0.004 0.000 0.272 62 L C -1.877 175.078 176.870 0.143 0.000 1.197 62 L CA -1.423 53.415 54.840 -0.003 0.000 0.836 62 L CB 0.041 42.091 42.059 -0.015 0.000 1.105 62 L HN -0.191 nan 8.230 nan 0.000 0.477 63 P HA 0.047 nan 4.420 nan 0.000 0.271 63 P C -0.760 176.607 177.300 0.111 0.000 1.216 63 P CA -0.226 62.929 63.100 0.091 0.000 0.776 63 P CB 1.027 32.750 31.700 0.039 0.000 0.881 64 V N 4.083 124.010 119.914 0.023 0.000 2.461 64 V HA 0.055 4.177 4.120 0.004 0.000 0.275 64 V C 1.561 177.594 176.094 -0.102 0.000 1.047 64 V CA -0.010 62.206 62.300 -0.140 0.000 0.955 64 V CB 1.151 32.855 31.823 -0.200 0.000 0.988 64 V HN 0.507 nan 8.190 nan 0.000 0.471 65 V N 1.698 121.542 119.914 -0.117 0.000 3.528 65 V HA 0.824 4.947 4.120 0.004 0.000 0.294 65 V C 0.649 176.693 176.094 -0.084 0.000 1.404 65 V CA 0.725 62.981 62.300 -0.073 0.000 1.065 65 V CB -0.198 31.599 31.823 -0.043 0.000 0.904 65 V HN 1.056 nan 8.190 nan 0.000 0.435 66 G N 0.170 108.894 108.800 -0.127 0.000 2.336 66 G HA2 0.531 4.494 3.960 0.004 0.000 0.286 66 G HA3 0.531 4.494 3.960 0.004 0.000 0.286 66 G C -0.975 173.832 174.900 -0.154 0.000 1.269 66 G CA 0.164 45.197 45.100 -0.111 0.000 0.873 66 G HN 1.307 nan 8.290 nan 0.000 0.494 67 S N -1.495 114.133 115.700 -0.121 0.000 2.565 67 S HA 0.803 5.275 4.470 0.004 0.000 0.269 67 S C -1.584 172.962 174.600 -0.091 0.000 1.153 67 S CA -0.755 57.365 58.200 -0.134 0.000 0.835 67 S CB 1.888 65.014 63.200 -0.123 0.000 1.122 67 S HN 1.142 nan 8.310 nan 0.000 0.462 68 L N 1.819 122.987 121.223 -0.091 0.000 2.482 68 L HA 0.479 4.822 4.340 0.004 0.000 0.269 68 L C -0.905 175.940 176.870 -0.042 0.000 0.967 68 L CA -0.482 54.327 54.840 -0.051 0.000 0.851 68 L CB 1.627 43.663 42.059 -0.038 0.000 1.242 68 L HN 0.959 nan 8.230 nan 0.000 0.404 69 D N 3.773 124.160 120.400 -0.021 0.000 2.701 69 D HA -0.212 4.431 4.640 0.004 0.000 0.235 69 D C 1.046 177.334 176.300 -0.019 0.000 1.155 69 D CA 1.467 55.462 54.000 -0.008 0.000 0.649 69 D CB -0.437 40.373 40.800 0.017 0.000 1.050 69 D HN 1.136 nan 8.370 nan 0.000 0.425 70 G N -0.020 108.757 108.800 -0.039 0.000 2.175 70 G HA2 -0.312 3.651 3.960 0.004 0.000 0.244 70 G HA3 -0.312 3.651 3.960 0.004 0.000 0.244 70 G C 0.145 174.998 174.900 -0.078 0.000 0.982 70 G CA 0.739 45.812 45.100 -0.046 0.000 0.641 70 G HN 0.714 nan 8.290 nan 0.000 0.527 71 Q N 0.231 119.962 119.800 -0.115 0.000 2.377 71 Q HA 0.784 5.127 4.340 0.004 0.000 0.271 71 Q C -0.258 175.604 176.000 -0.231 0.000 1.077 71 Q CA -0.539 55.155 55.803 -0.182 0.000 0.820 71 Q CB 1.856 30.438 28.738 -0.260 0.000 1.347 71 Q HN 0.133 nan 8.270 nan 0.000 0.444 72 S N 1.770 117.280 115.700 -0.318 0.000 2.579 72 S HA 0.303 4.776 4.470 0.004 0.000 0.275 72 S C 0.044 174.320 174.600 -0.540 0.000 1.345 72 S CA -0.365 57.533 58.200 -0.503 0.000 1.031 72 S CB 0.190 62.871 63.200 -0.865 0.000 0.892 72 S HN 0.486 nan 8.310 nan 0.000 0.529 73 I N 2.819 123.120 120.570 -0.449 0.000 2.330 73 I HA 0.272 4.444 4.170 0.004 0.000 0.289 73 I C -1.058 174.848 176.117 -0.353 0.000 1.001 73 I CA -0.473 60.657 61.300 -0.285 0.000 1.193 73 I CB 0.606 38.513 38.000 -0.156 0.000 1.345 73 I HN 0.552 nan 8.210 nan 0.000 0.461 74 Y N 4.032 124.290 120.300 -0.070 0.000 2.308 74 Y HA 0.490 5.042 4.550 0.004 0.000 0.329 74 Y C 1.026 176.901 175.900 -0.042 0.000 1.111 74 Y CA -0.482 57.584 58.100 -0.057 0.000 1.179 74 Y CB 1.467 39.892 38.460 -0.060 0.000 1.201 74 Y HN 0.549 nan 8.280 nan 0.000 0.483 75 G N 2.847 111.710 108.800 0.105 0.000 2.372 75 G HA2 0.435 4.397 3.960 0.004 0.000 0.283 75 G HA3 0.435 4.397 3.960 0.004 0.000 0.283 75 G C 0.109 175.035 174.900 0.043 0.000 1.177 75 G CA -0.398 44.732 45.100 0.050 0.000 0.842 75 G HN 0.789 nan 8.290 nan 0.000 0.503 76 L N 0.860 122.093 121.223 0.018 0.000 2.541 76 L HA 0.309 4.652 4.340 0.004 0.000 0.187 76 L C 1.623 178.484 176.870 -0.014 0.000 1.098 76 L CA 0.765 55.599 54.840 -0.010 0.000 0.846 76 L CB 0.238 42.275 42.059 -0.036 0.000 1.151 76 L HN 0.713 nan 8.230 nan 0.000 0.492 77 T N -4.920 109.631 114.554 -0.004 0.000 2.716 77 T HA 0.257 4.609 4.350 0.004 0.000 0.286 77 T C 0.500 175.213 174.700 0.022 0.000 1.052 77 T CA -0.668 61.437 62.100 0.007 0.000 1.024 77 T CB 1.730 70.607 68.868 0.015 0.000 1.349 77 T HN 0.035 nan 8.240 nan 0.000 0.525 78 E N 0.238 120.457 120.200 0.032 0.000 2.153 78 E HA -0.134 4.219 4.350 0.004 0.000 0.194 78 E C 1.639 178.271 176.600 0.054 0.000 0.988 78 E CA 1.458 57.881 56.400 0.039 0.000 0.811 78 E CB 0.018 29.744 29.700 0.043 0.000 0.746 78 E HN 0.708 nan 8.360 nan 0.000 0.466 79 E N -0.256 119.994 120.200 0.082 0.000 2.276 79 E HA 0.032 4.385 4.350 0.004 0.000 0.193 79 E C -0.150 176.458 176.600 0.013 0.000 0.983 79 E CA 0.181 56.647 56.400 0.111 0.000 0.861 79 E CB 0.882 30.762 29.700 0.300 0.000 0.817 79 E HN -0.091 nan 8.360 nan 0.000 0.485 80 V N 0.466 120.386 119.914 0.011 0.000 2.604 80 V HA 0.682 4.805 4.120 0.004 0.000 0.305 80 V C 0.260 176.348 176.094 -0.009 0.000 1.043 80 V CA -0.747 61.535 62.300 -0.030 0.000 0.888 80 V CB 1.727 33.552 31.823 0.003 0.000 0.995 80 V HN 0.184 nan 8.190 nan 0.000 0.429 81 G N 3.082 111.871 108.800 -0.018 0.000 3.042 81 G HA2 0.882 4.844 3.960 0.004 0.000 0.278 81 G HA3 0.882 4.844 3.960 0.004 0.000 0.278 81 G C -1.612 173.305 174.900 0.030 0.000 1.371 81 G CA -0.757 44.349 45.100 0.009 0.000 1.009 81 G HN 0.579 nan 8.290 nan 0.000 0.523 82 L N -0.595 120.665 121.223 0.062 0.000 2.434 82 L HA 0.509 4.852 4.340 0.004 0.000 0.260 82 L C -0.886 176.034 176.870 0.083 0.000 0.983 82 L CA -0.724 54.165 54.840 0.082 0.000 0.820 82 L CB 2.529 44.663 42.059 0.124 0.000 1.361 82 L HN 0.244 nan 8.230 nan 0.000 0.410 83 L N 3.177 124.430 121.223 0.051 0.000 2.309 83 L HA 0.621 4.964 4.340 0.004 0.000 0.282 83 L C -0.724 176.126 176.870 -0.034 0.000 1.036 83 L CA -0.440 54.361 54.840 -0.065 0.000 0.806 83 L CB 1.890 43.916 42.059 -0.056 0.000 1.220 83 L HN 0.423 nan 8.230 nan 0.000 0.429 84 I N 1.560 122.014 120.570 -0.193 0.000 2.647 84 I HA 0.413 4.586 4.170 0.004 0.000 0.295 84 I C -1.073 174.898 176.117 -0.242 0.000 1.078 84 I CA -0.532 60.730 61.300 -0.063 0.000 1.048 84 I CB 2.444 40.414 38.000 -0.050 0.000 1.239 84 I HN 0.457 nan 8.210 nan 0.000 0.421 85 W N 6.187 127.495 121.300 0.014 0.000 2.819 85 W HA 0.652 5.314 4.660 0.004 0.000 0.337 85 W C -0.795 175.725 176.519 0.001 0.000 1.077 85 W CA -0.647 56.712 57.345 0.023 0.000 1.226 85 W CB 2.233 31.711 29.460 0.030 0.000 1.419 85 W HN 0.202 nan 8.180 nan 0.000 0.502 86 M N 1.798 121.532 119.600 0.223 0.000 2.501 86 M HA 0.730 5.212 4.480 0.004 0.000 0.293 86 M C 0.178 176.578 176.300 0.167 0.000 1.192 86 M CA -0.290 55.087 55.300 0.128 0.000 0.886 86 M CB 2.952 35.595 32.600 0.072 0.000 1.710 86 M HN 0.568 nan 8.290 nan 0.000 0.457 87 G N 0.610 109.490 108.800 0.132 0.000 2.335 87 G HA2 0.203 4.166 3.960 0.004 0.000 0.291 87 G HA3 0.203 4.166 3.960 0.004 0.000 0.291 87 G C -2.072 172.837 174.900 0.014 0.000 1.261 87 G CA -0.720 44.456 45.100 0.127 0.000 0.871 87 G HN 0.580 nan 8.290 nan 0.000 0.491 88 D N -0.559 119.730 120.400 -0.185 0.000 2.354 88 D HA 0.374 5.017 4.640 0.004 0.000 0.238 88 D C 2.067 178.199 176.300 -0.281 0.000 1.250 88 D CA 0.797 54.514 54.000 -0.471 0.000 0.911 88 D CB 0.663 40.803 40.800 -1.100 0.000 1.163 88 D HN 0.312 nan 8.370 nan 0.000 0.456 89 T N 0.784 115.169 114.554 -0.282 0.000 2.592 89 T HA -0.228 4.125 4.350 0.004 0.000 0.267 89 T C 0.521 175.015 174.700 -0.343 0.000 1.060 89 T CA 1.389 63.333 62.100 -0.260 0.000 1.167 89 T CB -0.321 68.413 68.868 -0.223 0.000 0.863 89 T HN 0.360 nan 8.240 nan 0.000 0.431 90 K N 1.084 121.311 120.400 -0.288 0.000 2.416 90 K HA 0.105 4.428 4.320 0.004 0.000 0.283 90 K C 0.681 177.168 176.600 -0.187 0.000 1.037 90 K CA -0.053 56.084 56.287 -0.250 0.000 0.995 90 K CB 0.260 32.662 32.500 -0.163 0.000 0.938 90 K HN 0.394 nan 8.250 nan 0.000 0.475 91 Y N 1.002 121.238 120.300 -0.107 0.000 2.181 91 Y HA -0.324 4.229 4.550 0.005 0.000 0.284 91 Y C 2.597 178.415 175.900 -0.136 0.000 1.179 91 Y CA 1.541 59.569 58.100 -0.120 0.000 1.179 91 Y CB -0.001 38.379 38.460 -0.134 0.000 0.973 91 Y HN 0.682 nan 8.280 nan 0.000 0.519 92 S N -0.053 115.665 115.700 0.031 0.000 2.547 92 S HA -0.073 4.399 4.470 0.004 0.000 0.235 92 S C 1.507 176.102 174.600 -0.009 0.000 0.980 92 S CA 0.395 58.581 58.200 -0.023 0.000 0.941 92 S CB -0.100 63.084 63.200 -0.027 0.000 0.763 92 S HN 0.300 nan 8.310 nan 0.000 0.532 93 R N 1.461 121.956 120.500 -0.008 0.000 2.317 93 R HA 0.266 4.609 4.340 0.004 0.000 0.208 93 R C 1.148 177.492 176.300 0.074 0.000 0.914 93 R CA 0.369 56.477 56.100 0.013 0.000 1.060 93 R CB -0.925 29.336 30.300 -0.064 0.000 1.015 93 R HN 0.477 nan 8.270 nan 0.000 0.498 94 G N 0.905 109.761 108.800 0.094 0.000 2.432 94 G HA2 0.093 4.056 3.960 0.004 0.000 0.239 94 G HA3 0.093 4.056 3.960 0.004 0.000 0.239 94 G C -0.491 174.621 174.900 0.354 0.000 1.291 94 G CA 0.114 45.343 45.100 0.216 0.000 0.863 94 G HN -0.025 nan 8.290 nan 0.000 0.560 95 T N 1.323 116.086 114.554 0.348 0.000 2.771 95 T HA 0.539 4.892 4.350 0.004 0.000 0.281 95 T C 0.633 175.441 174.700 0.182 0.000 0.982 95 T CA 0.023 62.288 62.100 0.275 0.000 0.978 95 T CB 1.444 70.423 68.868 0.184 0.000 0.930 95 T HN 0.872 nan 8.240 nan 0.000 0.447 96 A N 5.546 128.389 122.820 0.037 0.000 2.524 96 A HA 0.426 4.749 4.320 0.004 0.000 0.250 96 A C 0.492 177.940 177.584 -0.226 0.000 1.078 96 A CA -0.185 51.591 52.037 -0.435 0.000 0.761 96 A CB -0.139 18.667 19.000 -0.324 0.000 1.012 96 A HN 0.675 nan 8.150 nan 0.000 0.500 97 M N 2.013 121.463 119.600 -0.249 0.000 2.277 97 M HA 0.449 4.932 4.480 0.004 0.000 0.350 97 M C 0.066 176.381 176.300 0.026 0.000 1.180 97 M CA 0.199 55.475 55.300 -0.039 0.000 1.103 97 M CB 0.918 33.527 32.600 0.015 0.000 1.577 97 M HN 0.609 nan 8.290 nan 0.000 0.459 98 S N 0.368 116.102 115.700 0.057 0.000 2.546 98 S HA 0.849 5.321 4.470 0.004 0.000 0.274 98 S C 0.026 174.670 174.600 0.072 0.000 1.121 98 S CA -0.020 58.181 58.200 0.002 0.000 0.887 98 S CB 2.124 65.289 63.200 -0.057 0.000 1.094 98 S HN 1.160 nan 8.310 nan 0.000 0.474 99 G N 2.548 111.367 108.800 0.033 0.000 2.697 99 G HA2 -0.234 3.729 3.960 0.004 0.000 0.240 99 G HA3 -0.234 3.729 3.960 0.004 0.000 0.240 99 G C -0.324 174.657 174.900 0.134 0.000 1.346 99 G CA 0.176 45.312 45.100 0.060 0.000 0.887 99 G HN 0.783 nan 8.290 nan 0.000 0.569 100 N N -0.204 118.522 118.700 0.044 0.000 2.238 100 N HA 0.407 5.150 4.740 0.004 0.000 0.235 100 N C 0.008 175.456 175.510 -0.104 0.000 1.209 100 N CA 0.244 53.280 53.050 -0.022 0.000 0.879 100 N CB 0.967 39.445 38.487 -0.014 0.000 1.136 100 N HN 0.477 nan 8.380 nan 0.000 0.517 101 S N -0.287 115.374 115.700 -0.065 0.000 2.722 101 S HA 0.351 4.823 4.470 0.004 0.000 0.292 101 S C -0.522 174.042 174.600 -0.059 0.000 1.135 101 S CA -0.755 57.410 58.200 -0.058 0.000 1.003 101 S CB 0.996 64.219 63.200 0.038 0.000 1.067 101 S HN 0.193 nan 8.310 nan 0.000 0.546 102 W N 2.027 123.348 121.300 0.035 0.000 2.251 102 W HA 0.245 4.908 4.660 0.005 0.000 0.327 102 W C 0.655 177.197 176.519 0.039 0.000 1.361 102 W CA 0.156 57.526 57.345 0.041 0.000 1.234 102 W CB 0.386 29.869 29.460 0.038 0.000 1.212 102 W HN 0.400 nan 8.180 nan 0.000 0.557 103 E N 1.810 122.197 120.200 0.312 0.000 2.317 103 E HA 0.096 4.448 4.350 0.004 0.000 0.270 103 E C -1.120 175.600 176.600 0.199 0.000 0.885 103 E CA -1.300 55.217 56.400 0.195 0.000 0.760 103 E CB 1.697 31.472 29.700 0.126 0.000 1.227 103 E HN 0.473 nan 8.360 nan 0.000 0.434 104 N N 1.229 120.010 118.700 0.136 0.000 2.405 104 N HA 0.067 4.809 4.740 0.004 0.000 0.260 104 N C 0.814 176.410 175.510 0.143 0.000 1.152 104 N CA -0.092 53.027 53.050 0.116 0.000 0.948 104 N CB 0.526 39.044 38.487 0.052 0.000 1.111 104 N HN 0.264 nan 8.380 nan 0.000 0.485 105 V N 1.590 121.622 119.914 0.197 0.000 3.605 105 V HA 0.426 4.548 4.120 0.004 0.000 0.284 105 V C -0.373 175.912 176.094 0.317 0.000 1.386 105 V CA -0.029 62.406 62.300 0.225 0.000 1.053 105 V CB -0.503 31.454 31.823 0.223 0.000 0.857 105 V HN 0.508 nan 8.190 nan 0.000 0.436 106 F N 1.481 121.497 119.950 0.110 0.000 2.839 106 F HA 0.567 5.096 4.527 0.004 0.000 0.344 106 F C 1.037 176.891 175.800 0.089 0.000 1.242 106 F CA -0.716 57.350 58.000 0.109 0.000 1.091 106 F CB 1.539 40.626 39.000 0.144 0.000 1.374 106 F HN 0.056 nan 8.300 nan 0.000 0.553 107 S N 3.376 118.937 115.700 -0.231 0.000 2.402 107 S HA 0.338 4.811 4.470 0.004 0.000 0.233 107 S C 1.074 175.305 174.600 -0.615 0.000 1.030 107 S CA 0.867 58.854 58.200 -0.355 0.000 1.003 107 S CB -0.957 62.117 63.200 -0.211 0.000 0.813 107 S HN 2.167 nan 8.310 nan 0.000 0.477 108 G N 0.039 108.104 108.800 -1.226 0.000 2.541 108 G HA2 0.225 4.188 3.960 0.004 0.000 0.686 108 G HA3 0.225 4.188 3.960 0.004 0.000 0.686 108 G C -0.876 173.999 174.900 -0.042 0.000 1.286 108 G CA -0.453 44.209 45.100 -0.731 0.000 0.894 108 G HN 1.244 nan 8.290 nan 0.000 0.575 109 W N -1.488 119.834 121.300 0.037 0.000 3.025 109 W HA 0.674 5.337 4.660 0.004 0.000 0.343 109 W C -1.028 175.520 176.519 0.049 0.000 1.246 109 W CA -1.397 56.021 57.345 0.121 0.000 1.178 109 W CB 0.576 30.147 29.460 0.186 0.000 1.463 109 W HN 1.149 nan 8.180 nan 0.000 0.578 110 c N 2.231 120.710 118.600 -0.201 0.000 2.408 110 c HA 0.564 5.137 4.570 0.004 0.000 0.321 110 c C 0.651 174.383 174.090 -0.597 0.000 1.245 110 c CA -0.597 55.423 56.329 -0.514 0.000 1.523 110 c CB 0.916 43.246 42.510 -0.299 0.000 2.178 110 c HN 0.512 nan 8.230 nan 0.000 0.488 111 V N 3.480 122.906 119.914 -0.813 0.000 2.881 111 V HA 0.601 4.723 4.120 0.004 0.000 0.303 111 V C 1.060 177.033 176.094 -0.203 0.000 1.070 111 V CA 0.633 62.591 62.300 -0.571 0.000 1.074 111 V CB 1.291 32.817 31.823 -0.494 0.000 1.012 111 V HN 1.127 nan 8.190 nan 0.000 0.482 112 G N 3.556 112.320 108.800 -0.059 0.000 2.562 112 G HA2 0.286 4.249 3.960 0.004 0.000 0.233 112 G HA3 0.286 4.249 3.960 0.004 0.000 0.233 112 G C 1.032 175.910 174.900 -0.035 0.000 1.266 112 G CA 0.164 45.253 45.100 -0.019 0.000 0.852 112 G HN 1.515 nan 8.290 nan 0.000 0.581 113 A N 1.301 124.106 122.820 -0.026 0.000 2.070 113 A HA -0.079 4.244 4.320 0.004 0.000 0.220 113 A C 1.857 179.436 177.584 -0.009 0.000 1.159 113 A CA 1.770 53.792 52.037 -0.024 0.000 0.656 113 A CB -0.098 18.890 19.000 -0.020 0.000 0.800 113 A HN 0.618 nan 8.150 nan 0.000 0.453 114 N N -0.756 117.945 118.700 0.001 0.000 2.365 114 N HA 0.124 4.867 4.740 0.004 0.000 0.257 114 N C -0.259 175.262 175.510 0.019 0.000 1.287 114 N CA 0.651 53.708 53.050 0.011 0.000 0.882 114 N CB 0.559 39.053 38.487 0.012 0.000 1.250 114 N HN 0.442 nan 8.380 nan 0.000 0.507 115 T N -3.553 111.011 114.554 0.017 0.000 2.838 115 T HA 0.879 5.231 4.350 0.004 0.000 0.292 115 T C -0.823 173.888 174.700 0.019 0.000 1.113 115 T CA -0.836 61.282 62.100 0.030 0.000 1.008 115 T CB 1.803 70.698 68.868 0.045 0.000 1.259 115 T HN 0.011 nan 8.240 nan 0.000 0.520 116 A N 0.246 123.086 122.820 0.033 0.000 2.413 116 A HA 0.966 5.288 4.320 0.004 0.000 0.307 116 A C -0.057 177.510 177.584 -0.028 0.000 1.087 116 A CA -0.589 51.438 52.037 -0.017 0.000 0.750 116 A CB 1.732 20.789 19.000 0.095 0.000 1.296 116 A HN 1.285 nan 8.150 nan 0.000 0.423 117 S N -1.282 114.319 115.700 -0.165 0.000 2.815 117 S HA 0.830 5.302 4.470 0.004 0.000 0.296 117 S C -0.703 173.813 174.600 -0.140 0.000 1.224 117 S CA 0.323 58.516 58.200 -0.012 0.000 0.938 117 S CB 1.040 64.422 63.200 0.303 0.000 1.285 117 S HN 1.911 nan 8.310 nan 0.000 0.549 118 T N 0.296 114.915 114.554 0.107 0.000 2.901 118 T HA 0.746 5.098 4.350 0.004 0.000 0.293 118 T C -1.380 173.516 174.700 0.326 0.000 1.084 118 T CA -0.638 61.544 62.100 0.138 0.000 1.008 118 T CB 1.696 70.635 68.868 0.118 0.000 1.170 118 T HN 0.533 nan 8.240 nan 0.000 0.509 119 Q N 0.100 120.126 119.800 0.378 0.000 2.330 119 Q HA 0.706 5.049 4.340 0.004 0.000 0.269 119 Q C -0.226 176.029 176.000 0.425 0.000 1.022 119 Q CA -0.315 55.787 55.803 0.499 0.000 0.796 119 Q CB 1.446 30.552 28.738 0.612 0.000 1.271 119 Q HN 1.144 nan 8.270 nan 0.000 0.450 120 G N 2.050 111.013 108.800 0.272 0.000 3.107 120 G HA2 0.815 4.777 3.960 0.004 0.000 0.232 120 G HA3 0.815 4.777 3.960 0.004 0.000 0.232 120 G C -1.367 173.651 174.900 0.197 0.000 1.339 120 G CA -0.328 44.882 45.100 0.182 0.000 1.033 120 G HN 0.850 nan 8.290 nan 0.000 0.567 121 L N -2.858 118.438 121.223 0.121 0.000 2.940 121 L HA 0.844 5.186 4.340 0.004 0.000 0.270 121 L C -0.499 176.390 176.870 0.031 0.000 1.030 121 L CA -1.008 53.909 54.840 0.127 0.000 0.928 121 L CB 1.397 43.656 42.059 0.333 0.000 1.506 121 L HN 1.047 nan 8.230 nan 0.000 0.405 122 S N -0.703 114.996 115.700 -0.000 0.000 2.537 122 S HA 0.964 5.436 4.470 0.004 0.000 0.270 122 S C -1.353 173.247 174.600 0.000 0.000 1.142 122 S CA -0.610 57.556 58.200 -0.056 0.000 0.870 122 S CB 1.874 64.905 63.200 -0.281 0.000 1.112 122 S HN 1.021 nan 8.310 nan 0.000 0.466 123 V N 2.023 121.961 119.914 0.040 0.000 2.638 123 V HA 0.764 4.887 4.120 0.004 0.000 0.306 123 V C -0.257 175.934 176.094 0.161 0.000 1.052 123 V CA -0.605 61.669 62.300 -0.044 0.000 0.885 123 V CB 1.908 33.457 31.823 -0.457 0.000 0.999 123 V HN 1.047 nan 8.190 nan 0.000 0.424 124 R N 2.747 123.351 120.500 0.175 0.000 2.698 124 R HA 0.891 5.233 4.340 0.004 0.000 0.275 124 R C -1.713 174.706 176.300 0.199 0.000 1.001 124 R CA -0.460 55.712 56.100 0.120 0.000 0.896 124 R CB 2.446 32.741 30.300 -0.010 0.000 1.218 124 R HN 0.724 nan 8.270 nan 0.000 0.462 125 V N -0.715 119.264 119.914 0.108 0.000 3.114 125 V HA 0.801 4.923 4.120 0.004 0.000 0.308 125 V C -1.022 175.099 176.094 0.044 0.000 1.168 125 V CA -0.531 61.863 62.300 0.157 0.000 1.015 125 V CB 2.094 33.980 31.823 0.105 0.000 1.050 125 V HN 0.930 nan 8.190 nan 0.000 0.433 126 T N 0.469 115.080 114.554 0.095 0.000 2.881 126 T HA 0.727 5.079 4.350 0.004 0.000 0.290 126 T C -3.122 171.534 174.700 -0.073 0.000 1.000 126 T CA -2.010 60.065 62.100 -0.041 0.000 0.978 126 T CB 1.615 70.513 68.868 0.049 0.000 0.997 126 T HN 0.679 nan 8.240 nan 0.000 0.443 127 P HA 0.391 nan 4.420 nan 0.000 0.269 127 P C -0.953 176.229 177.300 -0.196 0.000 1.209 127 P CA -0.504 62.454 63.100 -0.237 0.000 0.776 127 P CB 0.622 31.992 31.700 -0.550 0.000 0.876 128 V N 4.535 124.342 119.914 -0.179 0.000 2.569 128 V HA 0.243 4.365 4.120 0.004 0.000 0.301 128 V C -0.156 175.813 176.094 -0.208 0.000 1.044 128 V CA -0.632 61.558 62.300 -0.183 0.000 0.874 128 V CB 1.777 33.544 31.823 -0.093 0.000 1.002 128 V HN 0.384 nan 8.190 nan 0.000 0.424 129 I N 5.852 126.262 120.570 -0.266 0.000 2.396 129 I HA 0.251 4.423 4.170 0.004 0.000 0.289 129 I C 0.949 177.036 176.117 -0.051 0.000 1.056 129 I CA 0.375 61.550 61.300 -0.208 0.000 1.365 129 I CB 1.250 39.170 38.000 -0.134 0.000 1.407 129 I HN 0.592 nan 8.210 nan 0.000 0.509 130 L N 5.164 126.363 121.223 -0.040 0.000 2.316 130 L HA 0.141 4.484 4.340 0.004 0.000 0.207 130 L C 0.517 177.417 176.870 0.049 0.000 1.070 130 L CA 0.641 55.488 54.840 0.011 0.000 0.820 130 L CB -0.115 41.946 42.059 0.004 0.000 0.992 130 L HN 0.448 nan 8.230 nan 0.000 0.466 131 K N 0.536 120.978 120.400 0.070 0.000 2.464 131 K HA 0.451 4.774 4.320 0.004 0.000 0.253 131 K C -1.177 175.558 176.600 0.225 0.000 0.933 131 K CA -0.483 55.878 56.287 0.123 0.000 0.801 131 K CB 2.986 35.553 32.500 0.112 0.000 1.271 131 K HN -0.112 nan 8.250 nan 0.000 0.430 132 R N 1.646 122.292 120.500 0.244 0.000 2.532 132 R HA 0.362 4.704 4.340 0.004 0.000 0.295 132 R C -0.217 176.234 176.300 0.252 0.000 0.968 132 R CA -0.332 55.992 56.100 0.373 0.000 0.916 132 R CB 0.972 31.440 30.300 0.280 0.000 1.124 132 R HN 0.923 nan 8.270 nan 0.000 0.463 138 Y N -0.068 120.281 120.300 0.082 0.000 2.373 138 Y HA 0.480 5.032 4.550 0.003 0.000 0.336 138 Y C -0.199 175.746 175.900 0.074 0.000 0.979 138 Y CA -0.795 57.344 58.100 0.064 0.000 1.080 138 Y CB 2.596 41.089 38.460 0.055 0.000 1.190 138 Y HN 0.338 nan 8.280 nan 0.000 0.446 139 S N 2.344 118.131 115.700 0.144 0.000 2.472 139 S HA 0.784 5.256 4.470 0.004 0.000 0.303 139 S C -0.742 173.839 174.600 -0.032 0.000 1.099 139 S CA -0.726 57.516 58.200 0.070 0.000 1.077 139 S CB 1.542 64.764 63.200 0.037 0.000 1.031 139 S HN 0.357 nan 8.310 nan 0.000 0.487 140 V N 3.653 123.455 119.914 -0.187 0.000 2.680 140 V HA 0.483 4.606 4.120 0.004 0.000 0.309 140 V C -0.472 175.464 176.094 -0.263 0.000 1.052 140 V CA -0.876 61.239 62.300 -0.308 0.000 0.908 140 V CB 2.007 33.439 31.823 -0.651 0.000 1.001 140 V HN 0.710 nan 8.190 nan 0.000 0.431 141 Q N 1.423 121.119 119.800 -0.173 0.000 2.166 141 Q HA 0.409 4.751 4.340 0.004 0.000 0.226 141 Q C -0.170 175.761 176.000 -0.114 0.000 0.989 141 Q CA -0.871 54.864 55.803 -0.113 0.000 0.966 141 Q CB 0.805 29.502 28.738 -0.067 0.000 1.173 141 Q HN 0.616 nan 8.270 nan 0.000 0.509 142 K N 0.703 121.064 120.400 -0.065 0.000 2.453 142 K HA 0.097 4.419 4.320 0.004 0.000 0.280 142 K C -0.911 175.661 176.600 -0.047 0.000 1.045 142 K CA 0.618 56.879 56.287 -0.044 0.000 1.059 142 K CB 0.135 32.624 32.500 -0.018 0.000 0.901 142 K HN 0.393 nan 8.250 nan 0.000 0.475 143 T N 2.346 116.873 114.554 -0.046 0.000 2.886 143 T HA 0.101 4.453 4.350 0.004 0.000 0.292 143 T C -0.869 173.817 174.700 -0.022 0.000 1.012 143 T CA -0.706 61.370 62.100 -0.041 0.000 0.982 143 T CB 1.685 70.517 68.868 -0.060 0.000 1.018 143 T HN 0.507 nan 8.240 nan 0.000 0.451 144 S N 1.892 117.578 115.700 -0.024 0.000 2.516 144 S HA 0.278 4.751 4.470 0.004 0.000 0.282 144 S C 1.097 175.681 174.600 -0.026 0.000 1.286 144 S CA -0.491 57.697 58.200 -0.019 0.000 1.066 144 S CB -0.188 62.995 63.200 -0.028 0.000 0.884 144 S HN 0.581 nan 8.310 nan 0.000 0.491 145 I N 3.984 124.551 120.570 -0.004 0.000 2.685 145 I HA 0.357 4.529 4.170 0.004 0.000 0.251 145 I C 1.461 177.530 176.117 -0.080 0.000 1.102 145 I CA 0.611 61.887 61.300 -0.040 0.000 1.442 145 I CB -0.121 37.886 38.000 0.011 0.000 1.194 145 I HN 0.802 nan 8.210 nan 0.000 0.448 146 G N -0.602 108.201 108.800 0.004 0.000 2.452 146 G HA2 0.347 4.309 3.960 0.004 0.000 0.224 146 G HA3 0.347 4.309 3.960 0.004 0.000 0.224 146 G C -1.394 173.571 174.900 0.107 0.000 1.208 146 G CA -0.206 44.874 45.100 -0.032 0.000 0.946 146 G HN 0.104 nan 8.290 nan 0.000 0.481 147 S N -1.271 114.497 115.700 0.113 0.000 2.671 147 S HA 0.796 5.269 4.470 0.004 0.000 0.277 147 S C -1.221 173.661 174.600 0.469 0.000 1.165 147 S CA -0.569 57.807 58.200 0.293 0.000 0.822 147 S CB 1.890 65.221 63.200 0.218 0.000 1.150 147 S HN 0.719 nan 8.310 nan 0.000 0.479 148 I N 1.623 122.578 120.570 0.642 0.000 2.619 148 I HA 0.525 4.697 4.170 0.004 0.000 0.292 148 I C -0.720 175.754 176.117 0.596 0.000 1.100 148 I CA -0.702 61.001 61.300 0.673 0.000 1.043 148 I CB 2.199 40.608 38.000 0.682 0.000 1.239 148 I HN 0.659 nan 8.210 nan 0.000 0.420 149 R N 5.211 125.981 120.500 0.450 0.000 2.621 149 R HA 0.741 5.083 4.340 0.004 0.000 0.292 149 R C -0.958 175.371 176.300 0.049 0.000 0.969 149 R CA -0.994 55.217 56.100 0.185 0.000 0.887 149 R CB 1.773 31.952 30.300 -0.202 0.000 1.180 149 R HN 0.547 nan 8.270 nan 0.000 0.450 150 M N 0.990 120.486 119.600 -0.174 0.000 2.248 150 M HA 0.288 4.771 4.480 0.004 0.000 0.337 150 M C -0.096 176.075 176.300 -0.214 0.000 1.121 150 M CA 0.220 55.268 55.300 -0.420 0.000 1.155 150 M CB 0.768 32.677 32.600 -1.152 0.000 1.514 150 M HN 0.689 nan 8.290 nan 0.000 0.452 151 R N 2.748 123.183 120.500 -0.108 0.000 2.415 151 R HA 0.518 4.860 4.340 0.004 0.000 0.292 151 R C -2.909 173.389 176.300 -0.004 0.000 1.295 151 R CA -1.708 54.354 56.100 -0.064 0.000 1.137 151 R CB 0.962 31.242 30.300 -0.034 0.000 1.135 151 R HN 0.474 nan 8.270 nan 0.000 0.560 152 P HA 0.117 nan 4.420 nan 0.000 0.272 152 P C -1.445 175.810 177.300 -0.076 0.000 1.230 152 P CA 0.100 63.089 63.100 -0.185 0.000 0.788 152 P CB 0.409 31.963 31.700 -0.244 0.000 0.949 153 Y N -1.481 118.627 120.300 -0.320 0.000 2.840 153 Y HA 0.507 5.059 4.550 0.004 0.000 0.324 153 Y C 0.296 176.039 175.900 -0.262 0.000 1.378 153 Y CA -1.389 56.566 58.100 -0.241 0.000 1.077 153 Y CB 0.204 38.552 38.460 -0.187 0.000 1.361 153 Y HN 0.316 nan 8.280 nan 0.000 0.459 154 N N -0.219 118.487 118.700 0.009 0.000 2.741 154 N HA -0.130 4.612 4.740 0.004 0.000 0.251 154 N C 0.725 176.133 175.510 -0.169 0.000 1.112 154 N CA 2.359 55.353 53.050 -0.093 0.000 0.750 154 N CB -1.276 37.092 38.487 -0.198 0.000 1.119 154 N HN 1.937 nan 8.380 nan 0.000 0.561 155 G N -3.214 105.492 108.800 -0.157 0.000 2.195 155 G HA2 -0.272 3.691 3.960 0.004 0.000 0.246 155 G HA3 -0.272 3.691 3.960 0.004 0.000 0.246 155 G C 0.222 174.994 174.900 -0.213 0.000 0.984 155 G CA 0.342 45.351 45.100 -0.151 0.000 0.633 155 G HN 0.672 nan 8.290 nan 0.000 0.525 156 S N -0.105 115.371 115.700 -0.374 0.000 2.579 156 S HA 0.555 5.027 4.470 0.004 0.000 0.275 156 S C 0.455 174.862 174.600 -0.322 0.000 1.345 156 S CA 0.734 58.607 58.200 -0.545 0.000 1.031 156 S CB 1.597 64.014 63.200 -1.305 0.000 0.892 156 S HN 0.973 nan 8.310 nan 0.000 0.529 157 S N 0.571 116.210 115.700 -0.101 0.000 2.482 157 S HA 0.573 5.046 4.470 0.004 0.000 0.303 157 S C 0.752 175.458 174.600 0.176 0.000 1.091 157 S CA -0.455 57.761 58.200 0.027 0.000 1.057 157 S CB 1.241 64.461 63.200 0.033 0.000 1.031 157 S HN 0.775 nan 8.310 nan 0.000 0.485 158 A N 3.973 126.846 122.820 0.088 0.000 2.121 158 A HA 0.355 4.678 4.320 0.004 0.000 0.218 158 A C 1.707 179.335 177.584 0.072 0.000 1.154 158 A CA 1.300 53.386 52.037 0.082 0.000 0.679 158 A CB -1.720 17.281 19.000 0.003 0.000 0.795 158 A HN 1.854 nan 8.150 nan 0.000 0.458 159 G N 0.008 108.848 108.800 0.066 0.000 2.660 159 G HA2 -0.362 3.600 3.960 0.004 0.000 0.338 159 G HA3 -0.362 3.600 3.960 0.004 0.000 0.338 159 G C 0.676 175.599 174.900 0.038 0.000 1.336 159 G CA 1.376 46.507 45.100 0.050 0.000 0.990 159 G HN 1.751 nan 8.290 nan 0.000 0.537 160 S N -0.305 115.420 115.700 0.041 0.000 3.315 160 S HA 0.632 5.105 4.470 0.004 0.000 0.195 160 S C -0.367 174.270 174.600 0.060 0.000 1.394 160 S CA 0.011 58.235 58.200 0.040 0.000 0.983 160 S CB 0.677 63.897 63.200 0.033 0.000 1.370 160 S HN 1.295 nan 8.310 nan 0.000 0.491 161 V N 1.481 121.437 119.914 0.070 0.000 3.012 161 V HA 0.400 4.523 4.120 0.004 0.000 0.307 161 V C -0.340 175.807 176.094 0.089 0.000 1.166 161 V CA -0.989 61.385 62.300 0.125 0.000 0.974 161 V CB 2.123 34.056 31.823 0.184 0.000 1.040 161 V HN 0.730 nan 8.190 nan 0.000 0.428 162 Q N 1.066 120.886 119.800 0.035 0.000 2.271 162 Q HA 0.146 4.489 4.340 0.004 0.000 0.273 162 Q C 1.035 177.052 176.000 0.027 0.000 1.051 162 Q CA 0.635 56.330 55.803 -0.181 0.000 0.901 162 Q CB 1.218 29.512 28.738 -0.740 0.000 1.174 162 Q HN 1.048 nan 8.270 nan 0.000 0.385 163 T N -0.555 114.028 114.554 0.048 0.000 3.051 163 T HA 0.113 4.465 4.350 0.004 0.000 0.255 163 T C 0.450 175.301 174.700 0.251 0.000 1.085 163 T CA 0.259 62.441 62.100 0.138 0.000 1.109 163 T CB 0.380 69.238 68.868 -0.018 0.000 0.921 163 T HN 0.460 nan 8.240 nan 0.000 0.488 164 T N 2.735 117.358 114.554 0.115 0.000 2.856 164 T HA 0.691 5.043 4.350 0.004 0.000 0.283 164 T C -0.582 174.141 174.700 0.038 0.000 1.008 164 T CA -0.646 61.547 62.100 0.156 0.000 0.997 164 T CB 1.982 70.933 68.868 0.138 0.000 0.992 164 T HN 0.442 nan 8.240 nan 0.000 0.454 165 V N 0.477 120.440 119.914 0.082 0.000 2.962 165 V HA 0.752 4.874 4.120 0.004 0.000 0.313 165 V C -0.998 174.914 176.094 -0.303 0.000 1.099 165 V CA -1.104 61.114 62.300 -0.136 0.000 0.971 165 V CB 2.236 33.968 31.823 -0.151 0.000 1.028 165 V HN 0.768 nan 8.190 nan 0.000 0.430 166 N N 1.604 120.016 118.700 -0.479 0.000 2.443 166 N HA 0.735 5.477 4.740 0.004 0.000 0.293 166 N C -1.469 173.494 175.510 -0.911 0.000 1.159 166 N CA -0.195 52.560 53.050 -0.491 0.000 0.904 166 N CB 1.999 40.356 38.487 -0.217 0.000 1.214 166 N HN 0.698 nan 8.380 nan 0.000 0.513 167 F N -0.247 119.669 119.950 -0.057 0.000 2.556 167 F HA 0.427 4.957 4.527 0.004 0.000 0.314 167 F C 0.156 175.921 175.800 -0.058 0.000 1.106 167 F CA -0.586 57.367 58.000 -0.079 0.000 0.911 167 F CB 1.917 40.892 39.000 -0.043 0.000 1.190 167 F HN 0.128 nan 8.300 nan 0.000 0.448 168 S N 2.594 118.357 115.700 0.105 0.000 2.521 168 S HA 0.565 5.037 4.470 0.004 0.000 0.295 168 S C -1.284 173.370 174.600 0.089 0.000 1.098 168 S CA -0.589 57.647 58.200 0.060 0.000 0.999 168 S CB 1.938 65.145 63.200 0.010 0.000 1.034 168 S HN 0.551 nan 8.310 nan 0.000 0.483 169 L N 3.827 125.088 121.223 0.064 0.000 2.319 169 L HA 0.389 4.731 4.340 0.004 0.000 0.280 169 L C 0.026 176.933 176.870 0.061 0.000 1.099 169 L CA 0.007 54.896 54.840 0.081 0.000 0.828 169 L CB 0.160 42.245 42.059 0.044 0.000 1.150 169 L HN 0.491 nan 8.230 nan 0.000 0.442 170 N N 5.617 124.386 118.700 0.116 0.000 2.482 170 N HA 0.256 4.998 4.740 0.004 0.000 0.260 170 N C -2.441 173.115 175.510 0.078 0.000 1.236 170 N CA -1.466 51.646 53.050 0.102 0.000 0.938 170 N CB 0.535 39.111 38.487 0.147 0.000 1.128 170 N HN 0.425 nan 8.380 nan 0.000 0.448 171 P HA 0.094 nan 4.420 nan 0.000 0.266 171 P C -0.833 176.542 177.300 0.124 0.000 1.195 171 P CA 0.366 63.452 63.100 -0.023 0.000 0.768 171 P CB 0.270 31.970 31.700 -0.000 0.000 0.838 172 F N -1.065 118.937 119.950 0.087 0.000 2.685 172 F HA 0.772 5.301 4.527 0.004 0.000 0.315 172 F C -1.207 174.659 175.800 0.110 0.000 1.126 172 F CA -1.132 56.949 58.000 0.136 0.000 0.950 172 F CB 0.593 39.744 39.000 0.251 0.000 1.360 172 F HN 0.024 nan 8.300 nan 0.000 0.469 173 T N 2.749 117.635 114.554 0.553 0.000 2.861 173 T HA 0.675 5.027 4.350 0.004 0.000 0.287 173 T C -0.884 174.020 174.700 0.341 0.000 1.003 173 T CA -0.521 61.801 62.100 0.370 0.000 0.977 173 T CB 1.497 70.477 68.868 0.186 0.000 0.996 173 T HN 0.635 nan 8.240 nan 0.000 0.448 174 L N 3.528 124.935 121.223 0.307 0.000 2.307 174 L HA 0.529 4.872 4.340 0.004 0.000 0.284 174 L C -0.033 177.038 176.870 0.336 0.000 1.023 174 L CA -1.118 53.824 54.840 0.171 0.000 0.810 174 L CB 1.131 43.074 42.059 -0.193 0.000 1.231 174 L HN 0.509 nan 8.230 nan 0.000 0.423 175 N N 2.407 121.332 118.700 0.375 0.000 2.438 175 N HA 0.657 5.400 4.740 0.004 0.000 0.282 175 N C -0.425 175.362 175.510 0.462 0.000 1.037 175 N CA 0.084 53.338 53.050 0.340 0.000 0.942 175 N CB 1.791 40.418 38.487 0.232 0.000 1.136 175 N HN 0.858 nan 8.380 nan 0.000 0.481 176 D N 0.000 120.647 120.400 0.412 0.000 6.856 176 D HA 0.000 4.643 4.640 0.004 0.000 0.175 176 D CA 0.000 nan 54.000 nan 0.000 0.868 176 D CB 0.000 nan 40.800 nan 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683