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 2r1d_1_H DATA FIRST_RESID 36 DATA SEQUENCE HAGTTYIFSK GGGQITYKWP PNDRPSTRAD RLAIGFSTVQ KEAVLVRVDS DATA SEQUENCE SSGLGDYLEL HIHQGKIGVK FNVGTDDIAI EESNAIINDG KYHVVRFTRS DATA SEQUENCE GGNATLQVDS WPVIERYPAG RQLTIFNSQA TIIIGGKEQG QPFQGQLSGL DATA SEQUENCE YYNGLKVLNM AAENDANIAI VGNVRL 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 36 H HA 0.000 nan 4.556 nan 0.000 0.296 36 H C 0.000 175.162 175.328 -0.277 0.000 0.993 36 H CA 0.000 55.697 56.048 -0.585 0.000 1.023 36 H CB 0.000 29.615 29.762 -0.245 0.000 1.292 37 A N 2.513 125.337 122.820 0.007 0.000 2.343 37 A HA 0.569 4.889 4.320 0.000 0.000 0.305 37 A C 1.379 178.995 177.584 0.054 0.000 1.308 37 A CA 0.872 52.929 52.037 0.033 0.000 0.949 37 A CB -0.260 18.793 19.000 0.088 0.000 1.148 37 A HN 1.141 nan 8.150 nan 0.000 0.545 38 G N 2.675 111.484 108.800 0.016 0.000 2.815 38 G HA2 -0.303 3.657 3.960 0.000 0.000 0.326 38 G HA3 -0.303 3.657 3.960 0.000 0.000 0.326 38 G C 0.626 175.521 174.900 -0.008 0.000 1.191 38 G CA 0.821 45.926 45.100 0.008 0.000 0.965 38 G HN 1.216 nan 8.290 nan 0.000 0.564 39 T N 2.064 116.625 114.554 0.011 0.000 2.832 39 T HA 0.577 4.927 4.350 0.000 0.000 0.296 39 T C -0.084 174.603 174.700 -0.022 0.000 0.968 39 T CA 1.031 63.115 62.100 -0.027 0.000 1.107 39 T CB 1.210 70.094 68.868 0.026 0.000 0.916 39 T HN 0.694 nan 8.240 nan 0.000 0.517 40 T N 3.487 117.947 114.554 -0.157 0.000 2.991 40 T HA 0.445 4.795 4.350 0.000 0.000 0.303 40 T C -1.418 173.142 174.700 -0.232 0.000 1.015 40 T CA -0.503 61.519 62.100 -0.131 0.000 1.007 40 T CB 0.695 69.441 68.868 -0.204 0.000 1.034 40 T HN 0.430 nan 8.240 nan 0.000 0.446 41 Y N 2.057 122.377 120.300 0.034 0.000 2.393 41 Y HA 0.655 5.205 4.550 0.000 0.000 0.341 41 Y C 0.097 176.056 175.900 0.098 0.000 0.988 41 Y CA -1.054 57.051 58.100 0.009 0.000 1.078 41 Y CB 1.503 39.953 38.460 -0.016 0.000 1.203 41 Y HN 0.569 nan 8.280 nan 0.000 0.453 42 I N 3.629 124.279 120.570 0.134 0.000 2.392 42 I HA 0.469 4.639 4.170 0.000 0.000 0.295 42 I C -1.646 174.505 176.117 0.056 0.000 0.985 42 I CA -0.688 60.728 61.300 0.193 0.000 1.221 42 I CB 0.704 38.764 38.000 0.100 0.000 1.366 42 I HN 0.430 nan 8.210 nan 0.000 0.467 43 F N 5.638 125.684 119.950 0.161 0.000 2.444 43 F HA 0.440 4.967 4.527 0.000 0.000 0.342 43 F C 0.592 176.415 175.800 0.038 0.000 1.121 43 F CA -0.173 57.902 58.000 0.125 0.000 0.997 43 F CB 1.902 41.033 39.000 0.219 0.000 1.130 43 F HN 0.424 nan 8.300 nan 0.000 0.454 44 S N 1.026 116.812 115.700 0.144 0.000 3.574 44 S HA 0.643 5.113 4.470 0.000 0.000 0.212 44 S C 0.212 174.846 174.600 0.056 0.000 1.056 44 S CA -0.523 57.721 58.200 0.073 0.000 1.501 44 S CB 0.134 63.357 63.200 0.039 0.000 0.931 44 S HN 0.507 nan 8.310 nan 0.000 0.630 45 K N 0.492 120.914 120.400 0.036 0.000 2.248 45 K HA 0.550 4.870 4.320 0.000 0.000 0.281 45 K C 0.828 177.448 176.600 0.033 0.000 1.054 45 K CA -0.143 56.160 56.287 0.027 0.000 0.903 45 K CB -0.357 32.153 32.500 0.017 0.000 1.077 45 K HN 1.278 nan 8.250 nan 0.000 0.474 46 G N 0.546 109.367 108.800 0.035 0.000 2.234 46 G HA2 0.261 4.221 3.960 0.000 0.000 0.235 46 G HA3 0.261 4.221 3.960 0.000 0.000 0.235 46 G C 1.278 176.212 174.900 0.057 0.000 0.997 46 G CA 0.677 45.799 45.100 0.037 0.000 0.623 46 G HN 2.629 nan 8.290 nan 0.000 0.514 47 G N -1.302 107.550 108.800 0.087 0.000 2.795 47 G HA2 0.537 4.497 3.960 0.000 0.000 0.664 47 G HA3 0.537 4.497 3.960 0.000 0.000 0.664 47 G C 0.618 175.619 174.900 0.168 0.000 1.381 47 G CA 0.711 45.900 45.100 0.147 0.000 0.853 47 G HN 2.425 nan 8.290 nan 0.000 0.545 48 G N -1.468 107.500 108.800 0.280 0.000 2.663 48 G HA2 0.850 4.810 3.960 0.000 0.000 0.299 48 G HA3 0.850 4.810 3.960 0.000 0.000 0.299 48 G C -1.088 174.005 174.900 0.321 0.000 1.372 48 G CA 0.670 45.904 45.100 0.223 0.000 0.781 48 G HN 1.309 nan 8.290 nan 0.000 0.491 49 Q N -0.531 119.399 119.800 0.216 0.000 2.364 49 Q HA 0.484 4.824 4.340 0.000 0.000 0.257 49 Q C -1.759 174.289 176.000 0.080 0.000 0.956 49 Q CA -0.555 55.357 55.803 0.182 0.000 0.924 49 Q CB 1.987 30.777 28.738 0.086 0.000 1.413 49 Q HN 0.549 nan 8.270 nan 0.000 0.418 50 I N 2.508 123.124 120.570 0.077 0.000 2.377 50 I HA 0.475 4.645 4.170 0.000 0.000 0.293 50 I C -0.454 175.650 176.117 -0.023 0.000 0.987 50 I CA -0.542 60.736 61.300 -0.036 0.000 1.185 50 I CB 2.190 40.115 38.000 -0.125 0.000 1.341 50 I HN 0.509 nan 8.210 nan 0.000 0.455 51 T N 5.162 119.695 114.554 -0.035 0.000 2.840 51 T HA 0.302 4.652 4.350 0.000 0.000 0.287 51 T C -1.134 173.542 174.700 -0.041 0.000 0.991 51 T CA -0.428 61.652 62.100 -0.034 0.000 0.964 51 T CB 0.771 69.615 68.868 -0.040 0.000 0.954 51 T HN 0.308 nan 8.240 nan 0.000 0.438 52 Y N 3.190 123.378 120.300 -0.187 0.000 2.330 52 Y HA 0.570 5.120 4.550 0.000 0.000 0.336 52 Y C -0.027 175.703 175.900 -0.283 0.000 1.036 52 Y CA -0.801 57.135 58.100 -0.273 0.000 1.125 52 Y CB 0.865 39.082 38.460 -0.404 0.000 1.194 52 Y HN 0.422 nan 8.280 nan 0.000 0.469 53 K N 7.583 127.469 120.400 -0.856 0.000 2.507 53 K HA 0.171 4.491 4.320 0.000 0.000 0.253 53 K C -1.070 175.165 176.600 -0.609 0.000 0.969 53 K CA -0.563 55.434 56.287 -0.484 0.000 0.908 53 K CB 0.577 32.935 32.500 -0.236 0.000 1.127 53 K HN 0.693 nan 8.250 nan 0.000 0.437 54 W N 4.364 125.473 121.300 -0.320 0.000 2.343 54 W HA 0.008 4.668 4.660 0.000 0.000 0.337 54 W C -1.922 174.521 176.519 -0.126 0.000 1.320 54 W CA -1.228 56.033 57.345 -0.138 0.000 1.290 54 W CB -0.098 29.385 29.460 0.039 0.000 1.206 54 W HN 0.415 nan 8.180 nan 0.000 0.565 55 P HA -0.064 nan 4.420 nan 0.000 0.264 55 P C -1.602 175.753 177.300 0.093 0.000 1.183 55 P CA -0.319 62.825 63.100 0.073 0.000 0.763 55 P CB -0.008 31.734 31.700 0.069 0.000 0.807 56 P HA -0.287 nan 4.420 nan 0.000 0.222 56 P C 0.941 178.256 177.300 0.025 0.000 1.159 56 P CA 1.768 64.889 63.100 0.035 0.000 0.920 56 P CB -0.234 31.478 31.700 0.019 0.000 0.793 57 N N -1.053 117.662 118.700 0.025 0.000 2.515 57 N HA -0.057 4.683 4.740 0.000 0.000 0.191 57 N C 0.232 175.748 175.510 0.009 0.000 1.182 57 N CA 0.746 53.803 53.050 0.012 0.000 0.879 57 N CB -0.115 38.380 38.487 0.014 0.000 0.984 57 N HN 0.219 nan 8.380 nan 0.000 0.453 58 D N -0.100 120.318 120.400 0.031 0.000 2.540 58 D HA 0.095 4.735 4.640 0.000 0.000 0.229 58 D C -0.077 176.147 176.300 -0.128 0.000 1.250 58 D CA -0.175 53.840 54.000 0.024 0.000 0.817 58 D CB 0.685 41.580 40.800 0.158 0.000 1.060 58 D HN 0.037 nan 8.370 nan 0.000 0.508 59 R N 2.420 122.818 120.500 -0.171 0.000 2.473 59 R HA 0.098 4.438 4.340 0.000 0.000 0.315 59 R C -2.158 173.847 176.300 -0.492 0.000 0.972 59 R CA -0.526 55.325 56.100 -0.415 0.000 1.047 59 R CB 0.155 30.323 30.300 -0.220 0.000 0.932 59 R HN 0.034 nan 8.270 nan 0.000 0.411 60 P HA 0.131 nan 4.420 nan 0.000 0.277 60 P C -0.846 176.183 177.300 -0.451 0.000 1.240 60 P CA -0.402 62.374 63.100 -0.539 0.000 0.798 60 P CB 1.414 32.756 31.700 -0.596 0.000 0.979 61 S N 0.071 115.600 115.700 -0.284 0.000 2.532 61 S HA 0.673 5.143 4.470 0.000 0.000 0.299 61 S C -0.480 174.036 174.600 -0.141 0.000 1.105 61 S CA -0.438 57.641 58.200 -0.202 0.000 1.018 61 S CB 1.381 64.511 63.200 -0.117 0.000 1.021 61 S HN 0.672 nan 8.310 nan 0.000 0.483 62 T N -0.062 114.440 114.554 -0.086 0.000 2.909 62 T HA 0.537 4.887 4.350 0.000 0.000 0.299 62 T C 0.240 174.952 174.700 0.021 0.000 1.073 62 T CA -0.996 61.077 62.100 -0.044 0.000 0.999 62 T CB 1.690 70.515 68.868 -0.072 0.000 1.098 62 T HN 0.435 nan 8.240 nan 0.000 0.477 63 R N 0.347 120.846 120.500 -0.002 0.000 2.280 63 R HA 0.544 4.885 4.340 0.000 0.000 0.195 63 R C 0.652 176.943 176.300 -0.015 0.000 0.935 63 R CA 0.282 56.386 56.100 0.006 0.000 1.033 63 R CB 0.473 30.772 30.300 -0.002 0.000 0.964 63 R HN 0.815 nan 8.270 nan 0.000 0.489 64 A N 0.749 123.549 122.820 -0.032 0.000 2.475 64 A HA 0.523 4.843 4.320 0.000 0.000 0.301 64 A C -1.691 175.851 177.584 -0.071 0.000 1.059 64 A CA -0.886 51.110 52.037 -0.068 0.000 0.710 64 A CB 1.606 20.563 19.000 -0.072 0.000 1.288 64 A HN -0.029 nan 8.150 nan 0.000 0.408 65 D N 0.884 121.225 120.400 -0.098 0.000 2.879 65 D HA 0.463 5.103 4.640 0.000 0.000 0.236 65 D C -0.972 175.275 176.300 -0.088 0.000 1.171 65 D CA -0.332 53.628 54.000 -0.067 0.000 0.868 65 D CB 1.925 42.814 40.800 0.147 0.000 1.598 65 D HN 0.508 nan 8.370 nan 0.000 0.497 66 R N 1.108 121.583 120.500 -0.043 0.000 2.439 66 R HA 0.530 4.870 4.340 0.000 0.000 0.310 66 R C -1.077 175.375 176.300 0.252 0.000 0.955 66 R CA -0.990 55.158 56.100 0.079 0.000 0.853 66 R CB 2.082 32.472 30.300 0.150 0.000 1.171 66 R HN 0.210 nan 8.270 nan 0.000 0.449 67 L N 2.456 123.894 121.223 0.359 0.000 2.349 67 L HA 0.717 5.057 4.340 0.000 0.000 0.278 67 L C -1.249 175.809 176.870 0.315 0.000 0.996 67 L CA -0.323 54.779 54.840 0.436 0.000 0.825 67 L CB 1.813 44.163 42.059 0.485 0.000 1.243 67 L HN 0.782 nan 8.230 nan 0.000 0.412 68 A N 6.075 129.075 122.820 0.299 0.000 2.371 68 A HA 0.873 5.193 4.320 0.000 0.000 0.311 68 A C -1.324 176.372 177.584 0.188 0.000 1.068 68 A CA -0.487 51.668 52.037 0.197 0.000 0.744 68 A CB 1.221 20.301 19.000 0.134 0.000 1.239 68 A HN 0.817 nan 8.150 nan 0.000 0.435 69 I N 0.996 121.656 120.570 0.151 0.000 2.841 69 I HA 0.647 4.817 4.170 0.000 0.000 0.298 69 I C 0.024 176.251 176.117 0.183 0.000 1.304 69 I CA -0.562 60.835 61.300 0.162 0.000 1.019 69 I CB 2.198 40.263 38.000 0.109 0.000 1.282 69 I HN 0.831 nan 8.210 nan 0.000 0.432 70 G N 5.130 114.064 108.800 0.224 0.000 2.367 70 G HA2 0.667 4.627 3.960 0.000 0.000 0.314 70 G HA3 0.667 4.627 3.960 0.000 0.000 0.314 70 G C -1.391 173.724 174.900 0.359 0.000 1.130 70 G CA -0.362 44.837 45.100 0.165 0.000 0.864 70 G HN 0.617 nan 8.290 nan 0.000 0.486 71 F N 0.139 120.128 119.950 0.065 0.000 2.668 71 F HA 0.810 5.337 4.527 0.000 0.000 0.309 71 F C -0.546 175.424 175.800 0.284 0.000 1.117 71 F CA -1.405 56.740 58.000 0.243 0.000 0.951 71 F CB 1.760 40.803 39.000 0.072 0.000 1.323 71 F HN 0.664 nan 8.300 nan 0.000 0.451 72 S N 0.946 117.031 115.700 0.640 0.000 2.546 72 S HA 0.827 5.297 4.470 0.000 0.000 0.272 72 S C -1.047 173.871 174.600 0.529 0.000 1.140 72 S CA -0.390 58.087 58.200 0.460 0.000 0.920 72 S CB 1.635 65.023 63.200 0.313 0.000 1.083 72 S HN 1.302 nan 8.310 nan 0.000 0.476 73 T N -0.209 114.593 114.554 0.413 0.000 2.786 73 T HA 0.509 4.859 4.350 0.000 0.000 0.316 73 T C -0.162 174.640 174.700 0.170 0.000 1.503 73 T CA 0.078 62.303 62.100 0.207 0.000 1.019 73 T CB 1.228 70.212 68.868 0.193 0.000 1.415 73 T HN 1.644 nan 8.240 nan 0.000 0.496 74 V N -0.007 119.950 119.914 0.071 0.000 3.477 74 V HA 0.470 4.590 4.120 0.000 0.000 0.297 74 V C 0.553 176.674 176.094 0.045 0.000 1.433 74 V CA -0.057 62.285 62.300 0.071 0.000 1.052 74 V CB -0.273 31.581 31.823 0.051 0.000 0.895 74 V HN 0.786 nan 8.190 nan 0.000 0.438 75 Q N 1.155 120.966 119.800 0.018 0.000 2.364 75 Q HA 0.363 4.703 4.340 0.000 0.000 0.267 75 Q C 1.545 177.568 176.000 0.038 0.000 0.999 75 Q CA 0.607 56.416 55.803 0.010 0.000 0.886 75 Q CB 1.122 29.847 28.738 -0.021 0.000 1.243 75 Q HN 0.559 nan 8.270 nan 0.000 0.415 76 K N 2.521 122.936 120.400 0.024 0.000 2.167 76 K HA -0.040 4.280 4.320 0.000 0.000 0.203 76 K C 0.436 177.051 176.600 0.025 0.000 1.052 76 K CA 1.271 57.568 56.287 0.017 0.000 0.956 76 K CB 0.140 32.638 32.500 -0.003 0.000 0.735 76 K HN 0.592 nan 8.250 nan 0.000 0.451 77 E N -1.222 119.000 120.200 0.036 0.000 2.272 77 E HA 0.737 5.087 4.350 0.000 0.000 0.269 77 E C -1.244 175.391 176.600 0.057 0.000 0.877 77 E CA -0.641 55.790 56.400 0.052 0.000 0.755 77 E CB 1.802 31.531 29.700 0.049 0.000 1.192 77 E HN 0.474 nan 8.360 nan 0.000 0.422 78 A N 1.135 123.998 122.820 0.071 0.000 2.581 78 A HA 0.466 4.786 4.320 0.000 0.000 0.294 78 A C -1.534 176.094 177.584 0.072 0.000 1.035 78 A CA -0.647 51.444 52.037 0.089 0.000 0.684 78 A CB 0.977 20.089 19.000 0.187 0.000 1.282 78 A HN 0.221 nan 8.150 nan 0.000 0.417 79 V N 3.009 122.947 119.914 0.041 0.000 2.435 79 V HA 0.390 4.510 4.120 0.000 0.000 0.290 79 V C 0.895 176.929 176.094 -0.101 0.000 1.030 79 V CA -0.368 61.928 62.300 -0.007 0.000 0.881 79 V CB 1.236 33.052 31.823 -0.011 0.000 0.983 79 V HN 0.821 nan 8.190 nan 0.000 0.445 80 L N 4.295 125.385 121.223 -0.221 0.000 2.262 80 L HA 0.365 4.705 4.340 0.000 0.000 0.197 80 L C 0.112 176.791 176.870 -0.320 0.000 1.073 80 L CA 0.845 55.432 54.840 -0.420 0.000 0.800 80 L CB -0.020 41.681 42.059 -0.598 0.000 0.987 80 L HN 0.398 nan 8.230 nan 0.000 0.470 81 V N 0.397 120.168 119.914 -0.238 0.000 2.760 81 V HA 0.484 4.604 4.120 0.000 0.000 0.309 81 V C -0.718 175.293 176.094 -0.139 0.000 1.077 81 V CA -0.650 61.541 62.300 -0.182 0.000 0.910 81 V CB 2.687 34.406 31.823 -0.173 0.000 1.008 81 V HN 0.257 nan 8.190 nan 0.000 0.424 82 R N 2.714 123.154 120.500 -0.099 0.000 2.574 82 R HA 0.782 5.122 4.340 0.000 0.000 0.288 82 R C -2.019 174.278 176.300 -0.005 0.000 1.004 82 R CA -0.426 55.648 56.100 -0.043 0.000 0.895 82 R CB 2.273 32.555 30.300 -0.030 0.000 1.191 82 R HN 0.545 nan 8.270 nan 0.000 0.444 83 V N 4.144 124.101 119.914 0.071 0.000 2.370 83 V HA 0.391 4.511 4.120 0.000 0.000 0.283 83 V C -0.455 175.873 176.094 0.391 0.000 1.023 83 V CA -0.593 61.821 62.300 0.190 0.000 0.857 83 V CB 1.571 33.516 31.823 0.202 0.000 0.985 83 V HN 0.765 nan 8.190 nan 0.000 0.443 84 D N 2.464 123.057 120.400 0.321 0.000 2.350 84 D HA 0.447 5.087 4.640 0.000 0.000 0.245 84 D C -0.060 176.415 176.300 0.291 0.000 1.036 84 D CA -0.179 54.019 54.000 0.330 0.000 0.848 84 D CB 2.450 43.364 40.800 0.190 0.000 1.307 84 D HN 0.622 nan 8.370 nan 0.000 0.469 85 S N 0.390 116.287 115.700 0.329 0.000 2.634 85 S HA 0.373 4.843 4.470 0.000 0.000 0.261 85 S C 0.607 175.285 174.600 0.131 0.000 1.271 85 S CA -0.775 57.537 58.200 0.187 0.000 0.985 85 S CB 0.910 64.263 63.200 0.256 0.000 0.968 85 S HN 0.463 nan 8.310 nan 0.000 0.568 86 S N 0.842 116.588 115.700 0.077 0.000 2.608 86 S HA 0.358 4.828 4.470 0.000 0.000 0.261 86 S C 0.402 175.041 174.600 0.065 0.000 1.314 86 S CA -0.342 57.897 58.200 0.064 0.000 0.992 86 S CB -0.009 63.214 63.200 0.038 0.000 0.935 86 S HN 1.390 nan 8.310 nan 0.000 0.564 87 S N 0.288 116.019 115.700 0.051 0.000 2.546 87 S HA 0.463 4.933 4.470 0.000 0.000 0.290 87 S C 1.300 175.925 174.600 0.041 0.000 1.290 87 S CA -0.067 58.160 58.200 0.045 0.000 1.069 87 S CB -0.371 62.848 63.200 0.033 0.000 0.846 87 S HN 2.366 nan 8.310 nan 0.000 0.495 88 G N 2.218 111.044 108.800 0.044 0.000 2.213 88 G HA2 -0.191 3.769 3.960 0.000 0.000 0.226 88 G HA3 -0.191 3.769 3.960 0.000 0.000 0.226 88 G C -0.245 174.685 174.900 0.050 0.000 0.992 88 G CA 0.083 45.206 45.100 0.040 0.000 0.632 88 G HN 0.823 nan 8.290 nan 0.000 0.511 89 L N 0.250 121.513 121.223 0.067 0.000 2.330 89 L HA 0.720 5.060 4.340 0.000 0.000 0.271 89 L C 1.630 178.567 176.870 0.112 0.000 1.013 89 L CA 0.093 54.982 54.840 0.083 0.000 0.816 89 L CB 1.886 43.999 42.059 0.091 0.000 1.287 89 L HN 0.090 nan 8.230 nan 0.000 0.435 90 G N -0.599 108.267 108.800 0.111 0.000 2.777 90 G HA2 -0.035 3.925 3.960 0.000 0.000 0.211 90 G HA3 -0.035 3.925 3.960 0.000 0.000 0.211 90 G C 0.117 175.137 174.900 0.200 0.000 1.149 90 G CA -0.147 45.035 45.100 0.136 0.000 0.785 90 G HN 0.555 nan 8.290 nan 0.000 0.536 91 D N 0.255 120.765 120.400 0.183 0.000 2.424 91 D HA 0.430 5.070 4.640 0.000 0.000 0.244 91 D C -0.175 176.253 176.300 0.214 0.000 1.134 91 D CA 0.326 54.395 54.000 0.115 0.000 0.881 91 D CB 0.715 41.680 40.800 0.276 0.000 1.191 91 D HN 0.471 nan 8.370 nan 0.000 0.445 92 Y N -0.121 120.064 120.300 -0.192 0.000 2.670 92 Y HA 0.653 5.203 4.550 0.000 0.000 0.334 92 Y C -2.143 173.566 175.900 -0.317 0.000 1.185 92 Y CA -1.612 56.411 58.100 -0.129 0.000 1.053 92 Y CB 1.024 39.482 38.460 -0.003 0.000 1.298 92 Y HN 0.201 nan 8.280 nan 0.000 0.459 93 L N 1.873 123.171 121.223 0.126 0.000 2.505 93 L HA 0.639 4.979 4.340 0.000 0.000 0.266 93 L C -1.642 175.290 176.870 0.103 0.000 0.954 93 L CA -0.525 54.332 54.840 0.028 0.000 0.852 93 L CB 2.226 44.294 42.059 0.014 0.000 1.282 93 L HN 0.911 nan 8.230 nan 0.000 0.403 94 E N 4.298 124.515 120.200 0.028 0.000 2.241 94 E HA 0.449 4.799 4.350 0.000 0.000 0.263 94 E C -1.929 174.476 176.600 -0.324 0.000 0.882 94 E CA -0.864 55.495 56.400 -0.069 0.000 0.769 94 E CB 1.841 31.565 29.700 0.039 0.000 1.185 94 E HN 0.693 nan 8.360 nan 0.000 0.415 95 L N 6.804 127.839 121.223 -0.314 0.000 2.264 95 L HA 0.393 4.733 4.340 0.000 0.000 0.289 95 L C -0.828 175.835 176.870 -0.344 0.000 1.044 95 L CA 0.017 54.616 54.840 -0.402 0.000 0.807 95 L CB 0.476 42.362 42.059 -0.288 0.000 1.192 95 L HN 0.623 nan 8.230 nan 0.000 0.425 96 H N 3.422 122.402 119.070 -0.149 0.000 2.941 96 H HA 0.624 5.180 4.556 0.000 0.000 0.344 96 H C -1.183 174.078 175.328 -0.111 0.000 1.235 96 H CA -1.293 54.680 56.048 -0.125 0.000 1.149 96 H CB 1.631 31.345 29.762 -0.080 0.000 1.885 96 H HN 0.461 nan 8.280 nan 0.000 0.558 97 I N 1.478 122.135 120.570 0.146 0.000 2.406 97 I HA 0.165 4.335 4.170 0.000 0.000 0.290 97 I C -0.919 175.275 176.117 0.128 0.000 0.999 97 I CA -0.393 60.968 61.300 0.103 0.000 1.124 97 I CB 1.541 39.563 38.000 0.037 0.000 1.289 97 I HN 0.569 nan 8.210 nan 0.000 0.441 98 H N 5.593 124.662 119.070 -0.001 0.000 2.689 98 H HA 0.304 4.860 4.556 0.000 0.000 0.346 98 H C -0.542 174.779 175.328 -0.013 0.000 1.037 98 H CA -0.601 55.414 56.048 -0.055 0.000 1.234 98 H CB 1.208 30.886 29.762 -0.140 0.000 1.572 98 H HN 0.577 nan 8.280 nan 0.000 0.524 99 Q N 3.649 123.235 119.800 -0.357 0.000 2.435 99 Q HA -0.255 4.085 4.340 0.000 0.000 0.286 99 Q C 0.808 176.739 176.000 -0.115 0.000 1.229 99 Q CA 1.162 56.792 55.803 -0.289 0.000 0.884 99 Q CB -1.481 26.986 28.738 -0.452 0.000 1.245 99 Q HN 1.278 nan 8.270 nan 0.000 0.488 100 G N -0.651 108.127 108.800 -0.037 0.000 2.176 100 G HA2 -0.318 3.642 3.960 0.000 0.000 0.253 100 G HA3 -0.318 3.642 3.960 0.000 0.000 0.253 100 G C -0.048 174.882 174.900 0.050 0.000 0.979 100 G CA 0.562 45.676 45.100 0.022 0.000 0.641 100 G HN 0.265 nan 8.290 nan 0.000 0.530 101 K N -0.291 120.134 120.400 0.041 0.000 2.270 101 K HA 0.705 5.025 4.320 0.000 0.000 0.255 101 K C -0.300 176.357 176.600 0.095 0.000 0.936 101 K CA -0.995 55.339 56.287 0.077 0.000 0.809 101 K CB 2.154 34.694 32.500 0.067 0.000 1.131 101 K HN 0.162 nan 8.250 nan 0.000 0.427 102 I N 1.564 122.186 120.570 0.086 0.000 2.472 102 I HA 0.494 4.664 4.170 0.000 0.000 0.290 102 I C -0.002 176.155 176.117 0.066 0.000 1.016 102 I CA 0.627 61.946 61.300 0.031 0.000 1.348 102 I CB 1.042 39.025 38.000 -0.029 0.000 1.417 102 I HN 0.692 nan 8.210 nan 0.000 0.521 103 G N 5.253 114.074 108.800 0.036 0.000 2.660 103 G HA2 0.625 4.585 3.960 0.000 0.000 0.290 103 G HA3 0.625 4.585 3.960 0.000 0.000 0.290 103 G C -2.112 172.598 174.900 -0.317 0.000 1.432 103 G CA -0.530 44.572 45.100 0.003 0.000 0.807 103 G HN 0.489 nan 8.290 nan 0.000 0.485 104 V N 0.368 120.106 119.914 -0.293 0.000 2.638 104 V HA 0.634 4.754 4.120 0.000 0.000 0.306 104 V C -0.295 175.648 176.094 -0.252 0.000 1.052 104 V CA -0.821 61.187 62.300 -0.486 0.000 0.885 104 V CB 1.892 33.280 31.823 -0.725 0.000 0.999 104 V HN 0.804 nan 8.190 nan 0.000 0.424 105 K N 4.546 124.821 120.400 -0.207 0.000 2.270 105 K HA 0.804 5.124 4.320 0.000 0.000 0.255 105 K C -1.429 175.179 176.600 0.013 0.000 0.936 105 K CA -0.484 55.800 56.287 -0.004 0.000 0.809 105 K CB 1.806 34.433 32.500 0.212 0.000 1.131 105 K HN 0.594 nan 8.250 nan 0.000 0.427 106 F N 0.444 120.222 119.950 -0.287 0.000 2.662 106 F HA 0.582 5.109 4.527 0.000 0.000 0.312 106 F C -1.528 173.853 175.800 -0.698 0.000 1.113 106 F CA -1.049 56.594 58.000 -0.595 0.000 0.951 106 F CB 1.559 40.309 39.000 -0.417 0.000 1.344 106 F HN 0.366 nan 8.300 nan 0.000 0.462 107 N N 0.954 119.196 118.700 -0.763 0.000 2.478 107 N HA 0.402 5.142 4.740 0.000 0.000 0.291 107 N C -1.065 174.255 175.510 -0.316 0.000 1.090 107 N CA -0.461 52.247 53.050 -0.570 0.000 0.911 107 N CB 2.434 40.530 38.487 -0.651 0.000 1.546 107 N HN 0.949 nan 8.380 nan 0.000 0.500 108 V N 1.203 121.050 119.914 -0.113 0.000 2.940 108 V HA 0.648 4.768 4.120 0.000 0.000 0.366 108 V C 1.118 177.209 176.094 -0.006 0.000 1.353 108 V CA 0.473 62.754 62.300 -0.032 0.000 1.232 108 V CB -0.036 31.822 31.823 0.058 0.000 1.278 108 V HN 0.860 nan 8.190 nan 0.000 0.546 109 G N 0.952 109.731 108.800 -0.034 0.000 2.376 109 G HA2 -0.298 3.662 3.960 0.000 0.000 0.208 109 G HA3 -0.298 3.662 3.960 0.000 0.000 0.208 109 G C 0.716 175.605 174.900 -0.019 0.000 1.032 109 G CA 0.745 45.840 45.100 -0.008 0.000 0.641 109 G HN 0.759 nan 8.290 nan 0.000 0.503 110 T N -0.275 114.261 114.554 -0.031 0.000 3.219 110 T HA 0.420 4.771 4.350 0.000 0.000 0.197 110 T C 0.421 175.084 174.700 -0.061 0.000 0.844 110 T CA 1.163 63.242 62.100 -0.035 0.000 2.320 110 T CB 0.047 68.898 68.868 -0.027 0.000 1.777 110 T HN 0.227 nan 8.240 nan 0.000 0.406 111 D N 1.348 121.692 120.400 -0.093 0.000 2.326 111 D HA 0.407 5.047 4.640 0.000 0.000 0.251 111 D C -0.838 175.340 176.300 -0.204 0.000 1.023 111 D CA -0.551 53.379 54.000 -0.117 0.000 0.966 111 D CB 1.001 41.741 40.800 -0.100 0.000 1.156 111 D HN 0.240 nan 8.370 nan 0.000 0.494 112 D N 0.697 120.991 120.400 -0.177 0.000 2.425 112 D HA 0.201 4.841 4.640 0.000 0.000 0.247 112 D C -0.028 176.082 176.300 -0.317 0.000 1.147 112 D CA 0.429 54.283 54.000 -0.244 0.000 0.879 112 D CB 0.602 41.350 40.800 -0.087 0.000 1.179 112 D HN 0.197 nan 8.370 nan 0.000 0.456 113 I N 1.484 121.720 120.570 -0.557 0.000 2.465 113 I HA 0.487 4.657 4.170 0.000 0.000 0.291 113 I C -0.191 175.685 176.117 -0.402 0.000 1.014 113 I CA -0.810 60.170 61.300 -0.533 0.000 1.093 113 I CB 1.878 39.343 38.000 -0.892 0.000 1.267 113 I HN 0.281 nan 8.210 nan 0.000 0.431 114 A N 7.490 130.213 122.820 -0.162 0.000 2.342 114 A HA 0.858 5.178 4.320 0.000 0.000 0.323 114 A C -1.029 176.572 177.584 0.028 0.000 1.125 114 A CA -0.539 51.475 52.037 -0.038 0.000 0.785 114 A CB 1.424 20.425 19.000 0.002 0.000 1.221 114 A HN 0.748 nan 8.150 nan 0.000 0.463 115 I N 1.972 122.589 120.570 0.078 0.000 2.534 115 I HA 0.546 4.716 4.170 0.000 0.000 0.288 115 I C -0.654 175.526 176.117 0.104 0.000 1.077 115 I CA -0.260 61.106 61.300 0.110 0.000 1.051 115 I CB 1.648 39.755 38.000 0.178 0.000 1.234 115 I HN 0.958 nan 8.210 nan 0.000 0.425 116 E N 5.326 125.590 120.200 0.105 0.000 2.392 116 E HA 0.407 4.757 4.350 0.000 0.000 0.269 116 E C -1.462 175.208 176.600 0.117 0.000 0.924 116 E CA -0.813 55.655 56.400 0.113 0.000 0.784 116 E CB 1.791 31.567 29.700 0.127 0.000 1.292 116 E HN 0.423 nan 8.360 nan 0.000 0.447 117 E N 1.024 121.303 120.200 0.131 0.000 1.993 117 E HA 0.232 4.582 4.350 0.000 0.000 0.271 117 E C -0.759 175.924 176.600 0.139 0.000 1.008 117 E CA -0.203 56.294 56.400 0.162 0.000 0.814 117 E CB 0.730 30.565 29.700 0.226 0.000 1.098 117 E HN 0.503 nan 8.360 nan 0.000 0.407 118 S N 3.829 119.590 115.700 0.101 0.000 2.496 118 S HA 0.015 4.485 4.470 0.000 0.000 0.224 118 S C 1.148 175.771 174.600 0.040 0.000 0.996 118 S CA 0.132 58.371 58.200 0.066 0.000 0.927 118 S CB -0.006 63.224 63.200 0.049 0.000 0.774 118 S HN 0.568 nan 8.310 nan 0.000 0.524 119 N N 1.595 120.314 118.700 0.032 0.000 2.376 119 N HA 0.139 4.879 4.740 0.000 0.000 0.177 119 N C 0.320 175.778 175.510 -0.087 0.000 1.024 119 N CA 0.524 53.550 53.050 -0.040 0.000 0.893 119 N CB 0.215 38.652 38.487 -0.084 0.000 0.980 119 N HN 0.306 nan 8.380 nan 0.000 0.439 120 A N 0.750 123.549 122.820 -0.035 0.000 2.488 120 A HA 0.423 4.743 4.320 0.000 0.000 0.298 120 A C -0.449 177.209 177.584 0.124 0.000 1.044 120 A CA -0.656 51.350 52.037 -0.051 0.000 0.693 120 A CB 1.427 20.194 19.000 -0.388 0.000 1.272 120 A HN -0.099 nan 8.150 nan 0.000 0.402 121 I N 2.442 123.062 120.570 0.083 0.000 2.996 121 I HA -0.128 4.042 4.170 0.000 0.000 0.311 121 I C 1.010 177.218 176.117 0.151 0.000 1.219 121 I CA 0.349 61.713 61.300 0.106 0.000 1.452 121 I CB -0.115 37.931 38.000 0.076 0.000 1.319 121 I HN 0.640 nan 8.210 nan 0.000 0.564 122 I N 2.561 123.200 120.570 0.114 0.000 4.154 122 I HA 0.166 4.336 4.170 0.000 0.000 0.334 122 I C 0.856 177.087 176.117 0.189 0.000 1.371 122 I CA 0.116 61.407 61.300 -0.016 0.000 1.110 122 I CB -0.622 37.408 38.000 0.052 0.000 1.085 122 I HN 0.566 nan 8.210 nan 0.000 0.398 123 N N 1.479 120.298 118.700 0.198 0.000 2.575 123 N HA -0.006 4.734 4.740 0.000 0.000 0.275 123 N C -0.153 175.469 175.510 0.186 0.000 1.202 123 N CA 0.043 53.225 53.050 0.222 0.000 0.945 123 N CB -0.372 38.208 38.487 0.156 0.000 1.247 123 N HN 0.489 nan 8.380 nan 0.000 0.510 124 D N -1.331 119.202 120.400 0.223 0.000 2.491 124 D HA 0.183 4.823 4.640 0.000 0.000 0.228 124 D C 1.205 177.602 176.300 0.161 0.000 1.183 124 D CA -0.219 53.887 54.000 0.177 0.000 0.827 124 D CB -0.451 40.462 40.800 0.188 0.000 0.989 124 D HN 0.293 nan 8.370 nan 0.000 0.494 125 G N -0.655 108.249 108.800 0.173 0.000 2.205 125 G HA2 -0.328 3.632 3.960 0.000 0.000 0.269 125 G HA3 -0.328 3.632 3.960 0.000 0.000 0.269 125 G C 0.671 175.633 174.900 0.103 0.000 0.977 125 G CA 0.952 46.136 45.100 0.140 0.000 0.652 125 G HN 0.885 nan 8.290 nan 0.000 0.539 126 K N -0.792 119.648 120.400 0.065 0.000 2.090 126 K HA 0.702 5.022 4.320 0.000 0.000 0.249 126 K C -0.023 176.377 176.600 -0.334 0.000 0.995 126 K CA -0.378 55.849 56.287 -0.100 0.000 0.914 126 K CB 0.491 32.913 32.500 -0.130 0.000 1.057 126 K HN 1.011 nan 8.250 nan 0.000 0.462 127 Y N 2.852 122.840 120.300 -0.520 0.000 2.544 127 Y HA 0.247 4.797 4.550 0.000 0.000 0.330 127 Y C -0.002 175.316 175.900 -0.970 0.000 1.136 127 Y CA 0.403 58.107 58.100 -0.659 0.000 1.417 127 Y CB 0.166 38.271 38.460 -0.591 0.000 1.229 127 Y HN 0.651 nan 8.280 nan 0.000 0.532 128 H N 4.061 122.348 119.070 -1.305 0.000 2.895 128 H HA 0.556 5.112 4.556 0.000 0.000 0.373 128 H C -1.236 173.291 175.328 -1.336 0.000 1.174 128 H CA -0.856 54.429 56.048 -1.271 0.000 1.144 128 H CB 1.803 30.829 29.762 -1.227 0.000 1.793 128 H HN 0.433 nan 8.280 nan 0.000 0.551 129 V N 2.048 121.552 119.914 -0.684 0.000 2.555 129 V HA 0.311 4.431 4.120 0.000 0.000 0.302 129 V C -0.130 175.878 176.094 -0.144 0.000 1.038 129 V CA -0.794 61.285 62.300 -0.368 0.000 0.887 129 V CB 2.149 33.816 31.823 -0.261 0.000 0.991 129 V HN 0.456 nan 8.190 nan 0.000 0.434 130 V N 6.236 126.180 119.914 0.050 0.000 2.604 130 V HA 0.682 4.802 4.120 0.000 0.000 0.305 130 V C -0.521 175.620 176.094 0.079 0.000 1.043 130 V CA -0.565 61.782 62.300 0.079 0.000 0.888 130 V CB 1.951 33.874 31.823 0.167 0.000 0.995 130 V HN 0.949 nan 8.190 nan 0.000 0.429 131 R N 5.376 125.918 120.500 0.069 0.000 2.480 131 R HA 0.556 4.896 4.340 0.000 0.000 0.306 131 R C -1.600 174.794 176.300 0.156 0.000 0.958 131 R CA -0.400 55.754 56.100 0.090 0.000 0.861 131 R CB 2.266 32.581 30.300 0.024 0.000 1.171 131 R HN 0.698 nan 8.270 nan 0.000 0.445 132 F N 0.951 120.913 119.950 0.019 0.000 2.546 132 F HA 0.560 5.087 4.527 0.000 0.000 0.320 132 F C -0.840 174.958 175.800 -0.003 0.000 1.076 132 F CA -0.336 57.667 58.000 0.005 0.000 0.928 132 F CB 2.437 41.442 39.000 0.008 0.000 1.189 132 F HN 0.274 nan 8.300 nan 0.000 0.465 133 T N 5.819 119.739 114.554 -1.057 0.000 2.916 133 T HA 0.425 4.776 4.350 0.000 0.000 0.298 133 T C -1.477 172.491 174.700 -1.220 0.000 1.031 133 T CA -0.681 60.903 62.100 -0.861 0.000 0.993 133 T CB 1.465 70.102 68.868 -0.385 0.000 1.045 133 T HN 0.739 nan 8.240 nan 0.000 0.454 134 R N 1.933 121.922 120.500 -0.852 0.000 2.480 134 R HA 0.652 4.992 4.340 0.000 0.000 0.306 134 R C -1.172 174.945 176.300 -0.304 0.000 0.958 134 R CA -0.477 55.267 56.100 -0.594 0.000 0.861 134 R CB 1.373 31.320 30.300 -0.588 0.000 1.171 134 R HN 0.567 nan 8.270 nan 0.000 0.445 135 S N 3.199 118.774 115.700 -0.208 0.000 2.718 135 S HA 0.472 4.942 4.470 0.000 0.000 0.294 135 S C 0.509 175.079 174.600 -0.049 0.000 1.157 135 S CA 0.454 58.590 58.200 -0.106 0.000 1.121 135 S CB 0.813 63.970 63.200 -0.072 0.000 1.015 135 S HN 1.034 nan 8.310 nan 0.000 0.479 136 G N 4.643 113.423 108.800 -0.033 0.000 2.634 136 G HA2 -0.350 3.610 3.960 0.000 0.000 0.318 136 G HA3 -0.350 3.610 3.960 0.000 0.000 0.318 136 G C 1.086 176.013 174.900 0.046 0.000 1.207 136 G CA 0.471 45.578 45.100 0.012 0.000 0.987 136 G HN 1.422 nan 8.290 nan 0.000 0.547 137 G N 0.605 109.451 108.800 0.077 0.000 2.511 137 G HA2 0.157 4.117 3.960 0.000 0.000 0.217 137 G HA3 0.157 4.117 3.960 0.000 0.000 0.217 137 G C 0.706 175.680 174.900 0.123 0.000 1.133 137 G CA 0.970 46.148 45.100 0.129 0.000 0.792 137 G HN 0.699 nan 8.290 nan 0.000 0.539 138 N N 1.057 119.781 118.700 0.040 0.000 2.525 138 N HA 0.546 5.286 4.740 0.000 0.000 0.271 138 N C -0.093 175.334 175.510 -0.139 0.000 1.194 138 N CA 0.267 53.268 53.050 -0.081 0.000 0.964 138 N CB 1.608 40.060 38.487 -0.058 0.000 1.126 138 N HN 0.263 nan 8.380 nan 0.000 0.452 139 A N 0.500 123.196 122.820 -0.207 0.000 2.566 139 A HA 0.819 5.139 4.320 0.000 0.000 0.292 139 A C -0.653 176.795 177.584 -0.228 0.000 1.112 139 A CA -0.524 51.398 52.037 -0.193 0.000 0.707 139 A CB 1.588 20.689 19.000 0.168 0.000 1.302 139 A HN 0.464 nan 8.150 nan 0.000 0.409 140 T N 0.347 114.755 114.554 -0.243 0.000 2.956 140 T HA 0.620 4.970 4.350 0.000 0.000 0.312 140 T C -1.684 173.006 174.700 -0.017 0.000 1.151 140 T CA -0.203 61.812 62.100 -0.142 0.000 1.024 140 T CB 1.301 70.057 68.868 -0.186 0.000 1.140 140 T HN 0.920 nan 8.240 nan 0.000 0.473 141 L N 2.671 123.937 121.223 0.073 0.000 2.434 141 L HA 0.790 5.130 4.340 0.000 0.000 0.260 141 L C -1.479 175.447 176.870 0.094 0.000 0.983 141 L CA -0.267 54.658 54.840 0.141 0.000 0.820 141 L CB 2.306 44.484 42.059 0.198 0.000 1.361 141 L HN 0.729 nan 8.230 nan 0.000 0.410 142 Q N 2.665 122.512 119.800 0.080 0.000 2.313 142 Q HA 0.615 4.955 4.340 0.000 0.000 0.260 142 Q C -2.260 173.724 176.000 -0.026 0.000 0.972 142 Q CA -0.633 55.197 55.803 0.046 0.000 0.886 142 Q CB 2.213 30.966 28.738 0.025 0.000 1.373 142 Q HN 0.507 nan 8.270 nan 0.000 0.416 143 V N 4.734 124.582 119.914 -0.111 0.000 2.435 143 V HA 0.307 4.427 4.120 0.000 0.000 0.290 143 V C 0.226 175.882 176.094 -0.730 0.000 1.030 143 V CA -0.047 62.010 62.300 -0.405 0.000 0.881 143 V CB 1.384 32.859 31.823 -0.580 0.000 0.983 143 V HN 1.073 nan 8.190 nan 0.000 0.445 144 D N 3.522 123.574 120.400 -0.581 0.000 3.750 144 D HA -0.272 4.368 4.640 0.000 0.000 0.149 144 D C 1.116 177.248 176.300 -0.281 0.000 0.867 144 D CA 1.946 55.669 54.000 -0.462 0.000 1.010 144 D CB -0.705 39.759 40.800 -0.560 0.000 0.462 144 D HN 0.628 nan 8.370 nan 0.000 0.436 145 S N -0.151 115.438 115.700 -0.185 0.000 2.574 145 S HA 0.117 4.588 4.470 0.000 0.000 0.242 145 S C -0.148 174.606 174.600 0.255 0.000 0.982 145 S CA -0.644 57.583 58.200 0.045 0.000 0.977 145 S CB 0.078 63.333 63.200 0.091 0.000 0.814 145 S HN 0.204 nan 8.310 nan 0.000 0.464 146 W N 3.026 124.339 121.300 0.023 0.000 2.079 146 W HA 0.298 4.958 4.660 0.000 0.000 0.354 146 W C -2.583 173.949 176.519 0.023 0.000 1.302 146 W CA -3.033 54.325 57.345 0.022 0.000 1.281 146 W CB -1.315 28.158 29.460 0.022 0.000 1.165 146 W HN 0.003 nan 8.180 nan 0.000 0.603 147 P HA -0.009 nan 4.420 nan 0.000 0.264 147 P C -0.217 177.174 177.300 0.152 0.000 1.193 147 P CA -0.044 63.147 63.100 0.152 0.000 0.763 147 P CB 0.156 31.920 31.700 0.106 0.000 0.810 148 V N 5.023 125.002 119.914 0.109 0.000 2.694 148 V HA -0.051 4.069 4.120 0.000 0.000 0.306 148 V C 0.932 177.079 176.094 0.090 0.000 1.054 148 V CA 0.537 62.890 62.300 0.088 0.000 1.161 148 V CB -0.378 31.481 31.823 0.060 0.000 0.916 148 V HN 0.356 nan 8.190 nan 0.000 0.490 149 I N 4.623 125.245 120.570 0.087 0.000 2.336 149 I HA 0.391 4.561 4.170 0.000 0.000 0.292 149 I C 0.225 176.368 176.117 0.043 0.000 0.991 149 I CA -0.069 61.278 61.300 0.079 0.000 1.227 149 I CB 1.018 39.075 38.000 0.095 0.000 1.366 149 I HN 0.666 nan 8.210 nan 0.000 0.466 150 E N 6.494 126.714 120.200 0.034 0.000 2.191 150 E HA 0.448 4.798 4.350 0.000 0.000 0.263 150 E C -0.807 175.725 176.600 -0.115 0.000 0.881 150 E CA -0.876 55.487 56.400 -0.062 0.000 0.757 150 E CB 2.607 32.360 29.700 0.089 0.000 1.147 150 E HN 0.403 nan 8.360 nan 0.000 0.414 151 R N 3.264 123.599 120.500 -0.275 0.000 2.393 151 R HA 0.352 4.692 4.340 0.000 0.000 0.315 151 R C -1.503 174.553 176.300 -0.407 0.000 0.952 151 R CA -0.555 55.437 56.100 -0.181 0.000 0.842 151 R CB 0.788 31.065 30.300 -0.038 0.000 1.163 151 R HN 0.495 nan 8.270 nan 0.000 0.450 152 Y N 4.451 124.780 120.300 0.048 0.000 2.331 152 Y HA 0.373 4.924 4.550 0.000 0.000 0.334 152 Y C -1.536 174.384 175.900 0.035 0.000 0.960 152 Y CA -2.053 56.071 58.100 0.040 0.000 1.130 152 Y CB 1.314 39.790 38.460 0.026 0.000 1.164 152 Y HN 0.527 nan 8.280 nan 0.000 0.458 153 P HA 0.478 nan 4.420 nan 0.000 0.276 153 P C -0.858 176.495 177.300 0.089 0.000 1.252 153 P CA -0.512 62.643 63.100 0.092 0.000 0.802 153 P CB 1.239 32.978 31.700 0.065 0.000 1.035 154 A N 0.114 122.968 122.820 0.057 0.000 2.293 154 A HA 0.661 4.981 4.320 0.000 0.000 0.302 154 A C 0.701 178.305 177.584 0.034 0.000 1.119 154 A CA 0.237 52.299 52.037 0.043 0.000 0.823 154 A CB -0.290 18.729 19.000 0.031 0.000 1.097 154 A HN 0.964 nan 8.150 nan 0.000 0.491 155 G N 0.406 109.223 108.800 0.028 0.000 2.806 155 G HA2 -0.163 3.797 3.960 0.000 0.000 0.236 155 G HA3 -0.163 3.797 3.960 0.000 0.000 0.236 155 G C -0.090 174.826 174.900 0.026 0.000 1.387 155 G CA 0.135 45.248 45.100 0.023 0.000 0.884 155 G HN 1.048 nan 8.290 nan 0.000 0.560 156 R N 0.518 121.031 120.500 0.021 0.000 2.538 156 R HA 0.337 4.677 4.340 0.000 0.000 0.282 156 R C 0.324 176.639 176.300 0.025 0.000 1.009 156 R CA 0.496 56.610 56.100 0.022 0.000 1.063 156 R CB 0.367 30.677 30.300 0.016 0.000 0.945 156 R HN 0.485 nan 8.270 nan 0.000 0.414 157 Q N 2.538 122.356 119.800 0.031 0.000 2.356 157 Q HA 0.294 4.634 4.340 0.000 0.000 0.270 157 Q C -0.869 175.153 176.000 0.036 0.000 1.058 157 Q CA -1.088 54.737 55.803 0.037 0.000 0.802 157 Q CB 2.191 30.960 28.738 0.052 0.000 1.303 157 Q HN 0.253 nan 8.270 nan 0.000 0.444 158 L N 1.826 123.070 121.223 0.035 0.000 2.439 158 L HA 0.226 4.566 4.340 0.000 0.000 0.269 158 L C 1.557 178.459 176.870 0.053 0.000 1.179 158 L CA 0.871 55.734 54.840 0.038 0.000 0.828 158 L CB 0.557 42.636 42.059 0.033 0.000 1.106 158 L HN 0.902 nan 8.230 nan 0.000 0.467 159 T N -1.286 113.298 114.554 0.050 0.000 2.958 159 T HA 0.363 4.713 4.350 0.000 0.000 0.256 159 T C 0.581 175.318 174.700 0.062 0.000 0.983 159 T CA -0.066 62.065 62.100 0.051 0.000 0.924 159 T CB 0.032 68.920 68.868 0.034 0.000 1.136 159 T HN 0.212 nan 8.240 nan 0.000 0.506 160 I N 2.938 123.550 120.570 0.070 0.000 2.331 160 I HA 0.390 4.560 4.170 0.000 0.000 0.292 160 I C -0.588 175.635 176.117 0.177 0.000 0.998 160 I CA -1.084 60.272 61.300 0.093 0.000 1.267 160 I CB 1.010 39.044 38.000 0.058 0.000 1.386 160 I HN 0.110 nan 8.210 nan 0.000 0.476 161 F N 7.590 127.537 119.950 -0.005 0.000 2.368 161 F HA 0.321 4.848 4.527 0.000 0.000 0.362 161 F C 0.193 175.984 175.800 -0.015 0.000 1.137 161 F CA -1.155 56.850 58.000 0.007 0.000 1.161 161 F CB -0.195 38.816 39.000 0.018 0.000 1.265 161 F HN 0.448 nan 8.300 nan 0.000 0.530 162 N N 3.534 122.417 118.700 0.305 0.000 2.488 162 N HA -0.006 4.734 4.740 0.000 0.000 0.274 162 N C 0.316 175.796 175.510 -0.051 0.000 1.111 162 N CA 0.257 53.349 53.050 0.070 0.000 0.974 162 N CB 1.117 39.653 38.487 0.080 0.000 1.089 162 N HN 0.722 nan 8.380 nan 0.000 0.465 163 S N 1.493 117.092 115.700 -0.168 0.000 3.697 163 S HA -0.210 4.260 4.470 0.000 0.000 0.388 163 S C -0.243 174.214 174.600 -0.237 0.000 0.941 163 S CA 0.229 58.321 58.200 -0.180 0.000 1.247 163 S CB -1.233 61.925 63.200 -0.070 0.000 0.904 163 S HN 0.587 nan 8.310 nan 0.000 0.518 164 Q N 0.979 120.488 119.800 -0.484 0.000 2.271 164 Q HA 0.467 4.807 4.340 0.000 0.000 0.273 164 Q C 1.219 177.064 176.000 -0.259 0.000 1.051 164 Q CA 0.561 56.050 55.803 -0.524 0.000 0.901 164 Q CB 0.858 29.042 28.738 -0.924 0.000 1.174 164 Q HN 0.636 nan 8.270 nan 0.000 0.385 165 A N 2.789 125.667 122.820 0.096 0.000 1.993 165 A HA 0.127 4.447 4.320 0.000 0.000 0.207 165 A C 0.680 178.532 177.584 0.446 0.000 1.224 165 A CA 0.964 53.154 52.037 0.256 0.000 0.749 165 A CB 0.606 19.685 19.000 0.133 0.000 0.884 165 A HN 0.704 nan 8.150 nan 0.000 0.467 166 T N -2.508 112.282 114.554 0.393 0.000 2.883 166 T HA 0.696 5.046 4.350 0.000 0.000 0.301 166 T C -1.028 173.795 174.700 0.205 0.000 1.158 166 T CA -0.499 61.745 62.100 0.239 0.000 1.007 166 T CB 1.378 70.308 68.868 0.103 0.000 1.186 166 T HN 0.145 nan 8.240 nan 0.000 0.499 167 I N 2.009 122.602 120.570 0.038 0.000 2.420 167 I HA 0.416 4.586 4.170 0.000 0.000 0.282 167 I C -0.637 175.456 176.117 -0.040 0.000 1.019 167 I CA -0.843 60.428 61.300 -0.048 0.000 1.130 167 I CB 1.336 39.231 38.000 -0.175 0.000 1.262 167 I HN 0.546 nan 8.210 nan 0.000 0.454 168 I N 7.188 127.738 120.570 -0.034 0.000 2.304 168 I HA 0.370 4.540 4.170 0.000 0.000 0.291 168 I C -0.322 175.757 176.117 -0.063 0.000 1.018 168 I CA -0.413 60.867 61.300 -0.033 0.000 1.260 168 I CB 1.088 39.077 38.000 -0.017 0.000 1.390 168 I HN 0.402 nan 8.210 nan 0.000 0.475 169 I N 5.462 125.999 120.570 -0.055 0.000 2.377 169 I HA 0.546 4.716 4.170 0.000 0.000 0.293 169 I C 0.967 177.024 176.117 -0.099 0.000 0.987 169 I CA 0.214 61.454 61.300 -0.100 0.000 1.185 169 I CB 1.600 39.562 38.000 -0.064 0.000 1.341 169 I HN 0.848 nan 8.210 nan 0.000 0.455 170 G N 3.448 112.090 108.800 -0.264 0.000 2.316 170 G HA2 -0.091 3.869 3.960 0.000 0.000 0.203 170 G HA3 -0.091 3.869 3.960 0.000 0.000 0.203 170 G C 1.038 175.893 174.900 -0.076 0.000 0.999 170 G CA -0.175 44.772 45.100 -0.255 0.000 0.649 170 G HN 1.454 nan 8.290 nan 0.000 0.489 171 G N 0.358 109.124 108.800 -0.057 0.000 2.189 171 G HA2 -0.369 3.591 3.960 0.000 0.000 0.267 171 G HA3 -0.369 3.591 3.960 0.000 0.000 0.267 171 G C 1.094 175.997 174.900 0.005 0.000 0.975 171 G CA 1.671 46.756 45.100 -0.025 0.000 0.644 171 G HN 1.029 nan 8.290 nan 0.000 0.537 172 K N 0.193 120.609 120.400 0.028 0.000 2.063 172 K HA -0.105 4.215 4.320 0.000 0.000 0.208 172 K C 2.158 178.766 176.600 0.014 0.000 1.048 172 K CA 1.782 58.090 56.287 0.035 0.000 0.928 172 K CB -0.178 32.357 32.500 0.057 0.000 0.713 172 K HN 0.556 nan 8.250 nan 0.000 0.442 173 E N 0.124 120.327 120.200 0.005 0.000 2.110 173 E HA -0.198 4.152 4.350 0.000 0.000 0.193 173 E C 1.482 178.071 176.600 -0.018 0.000 0.988 173 E CA 1.122 57.519 56.400 -0.006 0.000 0.804 173 E CB 0.196 29.892 29.700 -0.007 0.000 0.745 173 E HN 0.241 nan 8.360 nan 0.000 0.458 174 Q N -0.793 118.991 119.800 -0.026 0.000 2.515 174 Q HA 0.092 4.432 4.340 0.000 0.000 0.214 174 Q C 0.923 176.905 176.000 -0.031 0.000 0.971 174 Q CA 0.759 56.537 55.803 -0.040 0.000 0.952 174 Q CB 0.190 28.899 28.738 -0.050 0.000 0.999 174 Q HN 0.421 nan 8.270 nan 0.000 0.524 175 G N 0.357 109.147 108.800 -0.016 0.000 2.187 175 G HA2 -0.356 3.604 3.960 0.000 0.000 0.261 175 G HA3 -0.356 3.604 3.960 0.000 0.000 0.261 175 G C 0.011 174.908 174.900 -0.005 0.000 1.000 175 G CA 0.355 45.449 45.100 -0.010 0.000 0.718 175 G HN 0.429 nan 8.290 nan 0.000 0.519 176 Q N -0.026 119.773 119.800 -0.001 0.000 3.064 176 Q HA 0.282 4.622 4.340 0.000 0.000 0.258 176 Q C -2.716 173.303 176.000 0.031 0.000 0.972 176 Q CA -1.780 54.029 55.803 0.010 0.000 0.761 176 Q CB 2.151 30.890 28.738 0.001 0.000 1.281 176 Q HN 0.252 nan 8.270 nan 0.000 0.455 177 P HA -0.009 nan 4.420 nan 0.000 0.271 177 P C -0.777 176.575 177.300 0.087 0.000 1.216 177 P CA -0.187 62.952 63.100 0.066 0.000 0.771 177 P CB 0.343 32.081 31.700 0.064 0.000 0.864 178 F N 3.628 123.526 119.950 -0.086 0.000 2.443 178 F HA 0.202 4.729 4.527 0.000 0.000 0.353 178 F C 0.238 176.033 175.800 -0.007 0.000 1.101 178 F CA 0.403 58.335 58.000 -0.113 0.000 1.226 178 F CB 0.682 39.504 39.000 -0.296 0.000 1.140 178 F HN 0.274 nan 8.300 nan 0.000 0.557 179 Q N 4.777 124.117 119.800 -0.767 0.000 2.321 179 Q HA 0.681 5.021 4.340 0.000 0.000 0.270 179 Q C -0.200 175.272 176.000 -0.879 0.000 1.032 179 Q CA -0.734 54.759 55.803 -0.516 0.000 0.784 179 Q CB 2.126 30.731 28.738 -0.221 0.000 1.264 179 Q HN 1.067 nan 8.270 nan 0.000 0.448 180 G N 1.611 110.171 108.800 -0.399 0.000 2.302 180 G HA2 -0.047 3.913 3.960 0.000 0.000 0.276 180 G HA3 -0.047 3.913 3.960 0.000 0.000 0.276 180 G C -1.733 173.399 174.900 0.388 0.000 1.316 180 G CA -0.936 44.104 45.100 -0.100 0.000 0.988 180 G HN 0.443 nan 8.290 nan 0.000 0.479 181 Q N -0.551 119.586 119.800 0.561 0.000 2.342 181 Q HA 0.746 5.086 4.340 0.000 0.000 0.267 181 Q C -0.787 175.556 176.000 0.571 0.000 1.038 181 Q CA -0.653 55.445 55.803 0.491 0.000 0.832 181 Q CB 2.644 31.476 28.738 0.156 0.000 1.323 181 Q HN 0.489 nan 8.270 nan 0.000 0.448 182 L N 1.276 122.770 121.223 0.452 0.000 2.362 182 L HA 0.710 5.050 4.340 0.000 0.000 0.271 182 L C -0.438 176.607 176.870 0.291 0.000 1.002 182 L CA -0.567 54.478 54.840 0.342 0.000 0.818 182 L CB 2.056 44.216 42.059 0.168 0.000 1.298 182 L HN 0.764 nan 8.230 nan 0.000 0.420 183 S N -0.513 115.389 115.700 0.337 0.000 2.607 183 S HA 0.718 5.188 4.470 0.000 0.000 0.273 183 S C 0.265 175.036 174.600 0.285 0.000 1.148 183 S CA -0.215 58.162 58.200 0.294 0.000 0.833 183 S CB 1.721 65.118 63.200 0.329 0.000 1.130 183 S HN 1.163 nan 8.310 nan 0.000 0.470 184 G N 0.035 108.969 108.800 0.225 0.000 2.283 184 G HA2 -0.207 3.753 3.960 0.000 0.000 0.280 184 G HA3 -0.207 3.753 3.960 0.000 0.000 0.280 184 G C -0.167 174.853 174.900 0.200 0.000 1.029 184 G CA 0.294 45.514 45.100 0.199 0.000 0.840 184 G HN 1.377 nan 8.290 nan 0.000 0.505 185 L N 0.658 121.991 121.223 0.184 0.000 2.500 185 L HA 0.591 4.931 4.340 0.000 0.000 0.272 185 L C -0.020 176.970 176.870 0.200 0.000 1.149 185 L CA -0.921 54.021 54.840 0.169 0.000 0.897 185 L CB 0.006 42.131 42.059 0.110 0.000 1.178 185 L HN 0.278 nan 8.230 nan 0.000 0.473 186 Y N 6.022 126.381 120.300 0.099 0.000 2.328 186 Y HA 0.453 5.003 4.550 0.000 0.000 0.336 186 Y C -1.716 174.282 175.900 0.164 0.000 0.960 186 Y CA -0.848 57.307 58.100 0.092 0.000 1.134 186 Y CB 1.130 39.627 38.460 0.063 0.000 1.166 186 Y HN 0.633 nan 8.280 nan 0.000 0.464 187 Y N 6.996 127.088 120.300 -0.346 0.000 2.327 187 Y HA 0.322 4.872 4.550 0.000 0.000 0.325 187 Y C -0.293 175.371 175.900 -0.393 0.000 0.999 187 Y CA -1.360 56.614 58.100 -0.211 0.000 1.195 187 Y CB 0.606 39.034 38.460 -0.054 0.000 1.132 187 Y HN 0.847 nan 8.280 nan 0.000 0.455 188 N N 4.412 122.632 118.700 -0.799 0.000 2.708 188 N HA -0.221 4.519 4.740 0.000 0.000 0.251 188 N C 0.996 176.200 175.510 -0.511 0.000 1.017 188 N CA 1.935 54.631 53.050 -0.590 0.000 0.742 188 N CB -1.115 36.995 38.487 -0.628 0.000 0.943 188 N HN 1.389 nan 8.380 nan 0.000 0.539 189 G N -2.152 106.082 108.800 -0.943 0.000 2.213 189 G HA2 -0.296 3.664 3.960 0.000 0.000 0.236 189 G HA3 -0.296 3.664 3.960 0.000 0.000 0.236 189 G C -0.003 174.637 174.900 -0.432 0.000 0.991 189 G CA 0.184 44.968 45.100 -0.528 0.000 0.629 189 G HN 0.384 nan 8.290 nan 0.000 0.517 190 L N 1.197 122.146 121.223 -0.456 0.000 2.278 190 L HA 0.378 4.718 4.340 0.000 0.000 0.287 190 L C 0.418 177.140 176.870 -0.247 0.000 1.072 190 L CA -0.318 54.343 54.840 -0.298 0.000 0.819 190 L CB 1.088 42.962 42.059 -0.308 0.000 1.176 190 L HN 0.061 nan 8.230 nan 0.000 0.435 191 K N 3.107 123.432 120.400 -0.124 0.000 2.184 191 K HA 0.140 4.460 4.320 0.000 0.000 0.259 191 K C 0.938 177.514 176.600 -0.040 0.000 1.119 191 K CA -0.325 55.950 56.287 -0.019 0.000 0.991 191 K CB 1.052 33.587 32.500 0.058 0.000 1.522 191 K HN 0.444 nan 8.250 nan 0.000 0.405 192 V N 2.513 122.388 119.914 -0.066 0.000 2.427 192 V HA -0.248 3.872 4.120 0.000 0.000 0.248 192 V C 1.963 178.055 176.094 -0.004 0.000 1.051 192 V CA 1.533 63.768 62.300 -0.108 0.000 1.048 192 V CB -0.444 31.294 31.823 -0.142 0.000 0.666 192 V HN 0.713 nan 8.190 nan 0.000 0.456 193 L N 0.048 121.316 121.223 0.075 0.000 2.093 193 L HA -0.122 4.218 4.340 0.000 0.000 0.208 193 L C 2.462 179.466 176.870 0.224 0.000 1.085 193 L CA 1.331 56.292 54.840 0.201 0.000 0.755 193 L CB -0.732 41.497 42.059 0.283 0.000 0.904 193 L HN 0.379 nan 8.230 nan 0.000 0.435 194 N N 0.266 119.042 118.700 0.126 0.000 2.084 194 N HA -0.165 4.575 4.740 0.000 0.000 0.190 194 N C 1.877 177.435 175.510 0.079 0.000 1.030 194 N CA 1.439 54.544 53.050 0.091 0.000 0.849 194 N CB -0.265 38.258 38.487 0.060 0.000 1.012 194 N HN 0.266 nan 8.380 nan 0.000 0.423 195 M N 0.212 119.841 119.600 0.048 0.000 2.159 195 M HA -0.088 4.392 4.480 0.000 0.000 0.263 195 M C 2.125 178.465 176.300 0.067 0.000 1.063 195 M CA 1.430 56.753 55.300 0.037 0.000 1.110 195 M CB -0.242 32.353 32.600 -0.009 0.000 1.374 195 M HN 0.167 nan 8.290 nan 0.000 0.411 196 A N 0.408 123.280 122.820 0.087 0.000 1.877 196 A HA -0.055 4.265 4.320 0.000 0.000 0.216 196 A C 2.355 180.036 177.584 0.162 0.000 1.186 196 A CA 1.945 54.040 52.037 0.096 0.000 0.620 196 A CB -0.925 18.088 19.000 0.023 0.000 0.822 196 A HN 0.498 nan 8.150 nan 0.000 0.443 197 A N -0.587 122.360 122.820 0.211 0.000 2.014 197 A HA -0.058 4.262 4.320 0.000 0.000 0.218 197 A C 1.789 179.415 177.584 0.070 0.000 1.163 197 A CA 1.450 53.572 52.037 0.141 0.000 0.652 197 A CB -0.373 18.670 19.000 0.072 0.000 0.808 197 A HN 0.616 nan 8.150 nan 0.000 0.449 198 E N -1.301 118.936 120.200 0.062 0.000 2.427 198 E HA -0.061 4.289 4.350 0.000 0.000 0.196 198 E C 0.439 177.062 176.600 0.037 0.000 1.028 198 E CA 0.288 56.712 56.400 0.040 0.000 0.864 198 E CB 0.064 29.785 29.700 0.035 0.000 0.813 198 E HN 0.547 nan 8.360 nan 0.000 0.514 199 N N 1.317 120.045 118.700 0.046 0.000 2.952 199 N HA -0.185 4.555 4.740 0.000 0.000 0.245 199 N C -0.923 174.603 175.510 0.026 0.000 1.029 199 N CA 0.784 53.855 53.050 0.034 0.000 0.870 199 N CB -1.318 37.184 38.487 0.025 0.000 1.121 199 N HN 0.276 nan 8.380 nan 0.000 0.559 200 D N -0.169 120.252 120.400 0.035 0.000 2.908 200 D HA -0.081 4.559 4.640 0.000 0.000 0.215 200 D C 1.312 177.620 176.300 0.014 0.000 1.095 200 D CA 1.152 55.175 54.000 0.037 0.000 0.812 200 D CB 0.490 41.333 40.800 0.072 0.000 1.180 200 D HN 0.460 nan 8.370 nan 0.000 0.512 201 A N 4.614 127.434 122.820 -0.000 0.000 2.015 201 A HA -0.150 4.170 4.320 0.000 0.000 0.219 201 A C 1.559 179.100 177.584 -0.071 0.000 1.163 201 A CA 0.759 52.780 52.037 -0.027 0.000 0.646 201 A CB 0.026 19.013 19.000 -0.022 0.000 0.806 201 A HN 0.630 nan 8.150 nan 0.000 0.448 202 N N -0.447 118.186 118.700 -0.111 0.000 2.313 202 N HA 0.235 4.975 4.740 0.000 0.000 0.207 202 N C -0.602 174.726 175.510 -0.303 0.000 1.141 202 N CA 0.292 53.173 53.050 -0.281 0.000 0.830 202 N CB 0.396 38.575 38.487 -0.514 0.000 1.008 202 N HN 0.427 nan 8.380 nan 0.000 0.481 203 I N 0.585 121.085 120.570 -0.117 0.000 2.433 203 I HA 0.430 4.600 4.170 0.000 0.000 0.292 203 I C -0.489 175.591 176.117 -0.062 0.000 1.001 203 I CA -0.723 60.539 61.300 -0.063 0.000 1.119 203 I CB 1.904 39.915 38.000 0.019 0.000 1.289 203 I HN -0.122 nan 8.210 nan 0.000 0.438 204 A N 7.619 130.400 122.820 -0.065 0.000 2.365 204 A HA 0.856 5.177 4.320 0.000 0.000 0.318 204 A C -0.870 176.683 177.584 -0.052 0.000 1.091 204 A CA -0.500 51.505 52.037 -0.052 0.000 0.763 204 A CB 1.085 20.055 19.000 -0.050 0.000 1.248 204 A HN 0.614 nan 8.150 nan 0.000 0.442 205 I N 2.958 123.498 120.570 -0.049 0.000 2.439 205 I HA 0.492 4.662 4.170 0.000 0.000 0.285 205 I C -0.525 175.566 176.117 -0.043 0.000 1.021 205 I CA -0.849 60.413 61.300 -0.065 0.000 1.091 205 I CB 1.727 39.677 38.000 -0.082 0.000 1.242 205 I HN 0.578 nan 8.210 nan 0.000 0.439 206 V N 2.920 122.815 119.914 -0.031 0.000 3.040 206 V HA 1.081 5.201 4.120 0.000 0.000 0.312 206 V C 0.110 176.200 176.094 -0.007 0.000 1.115 206 V CA 0.213 62.504 62.300 -0.016 0.000 0.998 206 V CB 1.418 33.238 31.823 -0.006 0.000 1.042 206 V HN 1.073 nan 8.190 nan 0.000 0.433 207 G N 2.498 111.296 108.800 -0.003 0.000 2.545 207 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 207 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 207 G C -0.295 174.600 174.900 -0.009 0.000 1.314 207 G CA 0.132 45.237 45.100 0.009 0.000 0.906 207 G HN 1.449 nan 8.290 nan 0.000 0.563 208 N N 0.467 119.170 118.700 0.006 0.000 3.124 208 N HA 0.432 5.172 4.740 0.000 0.000 0.284 208 N C -0.531 174.930 175.510 -0.081 0.000 1.209 208 N CA 0.674 53.717 53.050 -0.012 0.000 1.149 208 N CB 0.394 38.895 38.487 0.022 0.000 1.434 208 N HN 0.980 nan 8.380 nan 0.000 0.529 209 V N 1.934 121.758 119.914 -0.150 0.000 2.789 209 V HA 0.652 4.772 4.120 0.000 0.000 0.311 209 V C -0.955 175.063 176.094 -0.126 0.000 1.073 209 V CA -0.850 61.250 62.300 -0.333 0.000 0.921 209 V CB 2.181 33.642 31.823 -0.603 0.000 1.009 209 V HN 0.466 nan 8.190 nan 0.000 0.426 210 R N 4.425 124.898 120.500 -0.045 0.000 2.668 210 R HA 0.788 5.128 4.340 0.000 0.000 0.272 210 R C -1.624 174.649 176.300 -0.046 0.000 1.019 210 R CA -0.249 55.861 56.100 0.016 0.000 0.894 210 R CB 1.817 32.097 30.300 -0.033 0.000 1.228 210 R HN 1.031 nan 8.270 nan 0.000 0.460 211 L N 0.000 121.121 121.223 -0.170 0.000 2.949 211 L HA 0.000 4.340 4.340 0.000 0.000 0.249 211 L CA 0.000 54.641 54.840 -0.332 0.000 0.813 211 L CB 0.000 41.900 42.059 -0.264 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502