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 1pph_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.112 176.117 -0.008 0.000 1.063 16 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 17 V N 3.932 123.852 119.914 0.010 0.000 2.427 17 V HA 0.688 4.851 4.120 0.073 0.000 0.286 17 V C 1.063 177.159 176.094 0.005 0.000 1.034 17 V CA 0.506 62.807 62.300 0.003 0.000 0.893 17 V CB 1.282 33.111 31.823 0.011 0.000 0.982 17 V HN 1.149 nan 8.190 nan 0.000 0.452 18 G N 3.501 112.297 108.800 -0.006 0.000 2.147 18 G HA2 -0.144 3.860 3.960 0.073 0.000 0.244 18 G HA3 -0.144 3.860 3.960 0.073 0.000 0.244 18 G C 0.460 175.367 174.900 0.012 0.000 1.005 18 G CA 0.241 45.334 45.100 -0.011 0.000 0.713 18 G HN 1.290 nan 8.290 nan 0.000 0.515 19 G N -0.703 108.104 108.800 0.012 0.000 2.736 19 G HA2 0.867 4.871 3.960 0.073 0.000 0.229 19 G HA3 0.867 4.871 3.960 0.073 0.000 0.229 19 G C -0.358 174.596 174.900 0.092 0.000 1.380 19 G CA -0.388 44.727 45.100 0.025 0.000 1.040 19 G HN 1.324 nan 8.290 nan 0.000 0.568 20 Y N -3.040 117.240 120.300 -0.033 0.000 2.581 20 Y HA 0.649 5.245 4.550 0.076 0.000 0.345 20 Y C -0.122 175.751 175.900 -0.045 0.000 1.036 20 Y CA -1.408 56.672 58.100 -0.033 0.000 1.042 20 Y CB 0.562 39.005 38.460 -0.027 0.000 1.289 20 Y HN 0.411 nan 8.280 nan 0.000 0.471 21 T N 1.918 116.507 114.554 0.058 0.000 2.792 21 T HA 0.005 4.398 4.350 0.073 0.000 0.286 21 T C 0.909 175.614 174.700 0.008 0.000 0.970 21 T CA 0.027 62.121 62.100 -0.011 0.000 1.187 21 T CB -0.009 68.880 68.868 0.035 0.000 0.915 21 T HN 0.930 nan 8.240 nan 0.000 0.529 22 c N 2.787 121.302 118.600 -0.141 0.000 2.425 22 c HA 0.303 4.916 4.570 0.073 0.000 0.277 22 c C 1.724 175.828 174.090 0.022 0.000 1.280 22 c CA 0.437 56.710 56.329 -0.093 0.000 1.744 22 c CB -1.698 40.697 42.510 -0.193 0.000 1.989 22 c HN 1.268 nan 8.230 nan 0.000 0.491 23 G N -0.569 108.233 108.800 0.002 0.000 2.911 23 G HA2 0.393 4.396 3.960 0.073 0.000 0.686 23 G HA3 0.393 4.396 3.960 0.073 0.000 0.686 23 G C -0.483 174.415 174.900 -0.003 0.000 1.136 23 G CA -0.485 44.625 45.100 0.016 0.000 0.764 23 G HN 1.019 nan 8.290 nan 0.000 0.626 24 A N 2.425 125.252 122.820 0.012 0.000 2.522 24 A HA 0.533 4.897 4.320 0.073 0.000 0.256 24 A C 1.478 179.067 177.584 0.009 0.000 1.086 24 A CA 0.994 53.043 52.037 0.019 0.000 0.763 24 A CB -0.176 18.842 19.000 0.030 0.000 1.024 24 A HN 1.987 nan 8.150 nan 0.000 0.502 25 N N 0.978 119.679 118.700 0.002 0.000 2.782 25 N HA -0.192 4.591 4.740 0.073 0.000 0.251 25 N C 0.870 176.364 175.510 -0.028 0.000 1.101 25 N CA 1.635 54.681 53.050 -0.008 0.000 0.764 25 N CB -1.811 36.682 38.487 0.011 0.000 1.122 25 N HN 1.054 nan 8.380 nan 0.000 0.561 26 T N -3.731 110.798 114.554 -0.041 0.000 3.113 26 T HA 0.225 4.619 4.350 0.073 0.000 0.256 26 T C 0.804 175.455 174.700 -0.082 0.000 1.131 26 T CA 0.391 62.471 62.100 -0.033 0.000 1.074 26 T CB 0.386 69.250 68.868 -0.008 0.000 0.944 26 T HN 0.038 nan 8.240 nan 0.000 0.516 27 V N 3.719 123.522 119.914 -0.185 0.000 2.271 27 V HA 0.303 4.467 4.120 0.073 0.000 0.259 27 V C -1.672 174.114 176.094 -0.514 0.000 1.030 27 V CA -1.572 60.478 62.300 -0.417 0.000 0.957 27 V CB 1.199 32.744 31.823 -0.464 0.000 1.186 27 V HN 0.204 nan 8.190 nan 0.000 0.471 28 P HA -0.088 nan 4.420 nan 0.000 0.233 28 P C 1.043 178.308 177.300 -0.059 0.000 1.167 28 P CA 0.800 63.837 63.100 -0.106 0.000 0.770 28 P CB 0.080 31.787 31.700 0.011 0.000 0.837 29 Y N -1.061 119.265 120.300 0.042 0.000 2.546 29 Y HA 0.319 4.917 4.550 0.081 0.000 0.287 29 Y C 1.154 177.092 175.900 0.063 0.000 1.158 29 Y CA -0.968 57.162 58.100 0.051 0.000 1.307 29 Y CB -1.290 37.196 38.460 0.043 0.000 1.036 29 Y HN -0.129 nan 8.280 nan 0.000 0.532 30 Q N 1.873 121.531 119.800 -0.237 0.000 2.304 30 Q HA 0.447 4.831 4.340 0.073 0.000 0.260 30 Q C -1.250 174.825 176.000 0.126 0.000 0.965 30 Q CA -0.261 55.505 55.803 -0.062 0.000 0.898 30 Q CB 1.224 29.823 28.738 -0.233 0.000 1.196 30 Q HN 0.237 nan 8.270 nan 0.000 0.402 31 V N 3.341 123.370 119.914 0.192 0.000 2.715 31 V HA 0.536 4.699 4.120 0.073 0.000 0.310 31 V C -0.666 175.581 176.094 0.255 0.000 1.054 31 V CA -0.689 61.717 62.300 0.178 0.000 0.928 31 V CB 2.178 34.063 31.823 0.102 0.000 1.007 31 V HN 0.857 nan 8.190 nan 0.000 0.437 32 S N 4.738 120.494 115.700 0.093 0.000 2.437 32 S HA 0.646 5.160 4.470 0.073 0.000 0.305 32 S C -0.760 173.690 174.600 -0.250 0.000 1.109 32 S CA -0.631 57.538 58.200 -0.051 0.000 1.099 32 S CB 0.390 63.355 63.200 -0.392 0.000 1.004 32 S HN 0.527 nan 8.310 nan 0.000 0.475 33 L N 5.494 126.425 121.223 -0.487 0.000 2.276 33 L HA 0.524 4.908 4.340 0.073 0.000 0.286 33 L C 0.683 177.001 176.870 -0.921 0.000 1.061 33 L CA -0.604 53.794 54.840 -0.736 0.000 0.807 33 L CB 0.817 42.231 42.059 -1.074 0.000 1.177 33 L HN 0.671 nan 8.230 nan 0.000 0.429 38 G N 0.661 109.341 108.800 -0.201 0.000 2.157 38 G HA2 -0.110 3.894 3.960 0.073 0.000 0.248 38 G HA3 -0.110 3.894 3.960 0.073 0.000 0.248 38 G C -0.180 174.769 174.900 0.082 0.000 0.979 38 G CA 0.864 45.940 45.100 -0.040 0.000 0.650 38 G HN 2.168 nan 8.290 nan 0.000 0.529 39 Y N -3.295 116.974 120.300 -0.052 0.000 2.638 39 Y HA 0.640 5.229 4.550 0.064 0.000 0.334 39 Y C -0.520 175.365 175.900 -0.024 0.000 1.182 39 Y CA -1.544 56.526 58.100 -0.051 0.000 1.102 39 Y CB 0.075 38.507 38.460 -0.048 0.000 1.343 39 Y HN 0.465 nan 8.280 nan 0.000 0.463 40 H N 2.895 121.883 119.070 -0.137 0.000 2.929 40 H HA 0.330 4.940 4.556 0.092 0.000 0.317 40 H C 0.020 175.331 175.328 -0.028 0.000 1.031 40 H CA 0.474 56.387 56.048 -0.225 0.000 1.466 40 H CB 0.532 30.143 29.762 -0.252 0.000 1.482 40 H HN 0.656 nan 8.280 nan 0.000 0.561 41 F N 1.077 120.621 119.950 -0.676 0.000 2.789 41 F HA 0.441 5.013 4.527 0.074 0.000 0.320 41 F C -0.423 175.140 175.800 -0.395 0.000 1.079 41 F CA -0.735 57.050 58.000 -0.360 0.000 1.205 41 F CB 0.010 38.888 39.000 -0.205 0.000 1.046 41 F HN 0.447 nan 8.300 nan 0.000 0.586 42 c N 0.526 118.484 118.600 -1.069 0.000 3.307 42 c HA 0.732 5.345 4.570 0.073 0.000 0.333 42 c C 0.620 174.499 174.090 -0.351 0.000 1.291 42 c CA -0.609 55.429 56.329 -0.484 0.000 1.273 42 c CB 1.138 43.429 42.510 -0.365 0.000 1.580 42 c HN 0.704 nan 8.230 nan 0.000 0.481 43 G N 0.038 108.847 108.800 0.014 0.000 2.557 43 G HA2 0.824 4.828 3.960 0.073 0.000 0.302 43 G HA3 0.824 4.828 3.960 0.073 0.000 0.302 43 G C -0.193 174.730 174.900 0.039 0.000 1.311 43 G CA 0.228 45.417 45.100 0.148 0.000 1.030 43 G HN 1.468 nan 8.290 nan 0.000 0.509 44 G N -1.920 106.936 108.800 0.095 0.000 2.495 44 G HA2 0.519 4.522 3.960 0.073 0.000 0.294 44 G HA3 0.519 4.522 3.960 0.073 0.000 0.294 44 G C -1.376 173.607 174.900 0.139 0.000 1.397 44 G CA -0.311 44.840 45.100 0.084 0.000 0.790 44 G HN 0.876 nan 8.290 nan 0.000 0.486 45 S N -0.594 115.196 115.700 0.150 0.000 2.532 45 S HA 0.526 5.039 4.470 0.073 0.000 0.299 45 S C -0.793 173.913 174.600 0.176 0.000 1.105 45 S CA -0.495 57.829 58.200 0.206 0.000 1.018 45 S CB 1.723 65.036 63.200 0.189 0.000 1.021 45 S HN 0.719 nan 8.310 nan 0.000 0.483 46 L N 4.798 126.140 121.223 0.198 0.000 2.315 46 L HA 0.423 4.807 4.340 0.073 0.000 0.283 46 L C 0.568 177.527 176.870 0.148 0.000 1.089 46 L CA 0.207 55.145 54.840 0.164 0.000 0.833 46 L CB 0.019 42.172 42.059 0.158 0.000 1.170 46 L HN 0.814 nan 8.230 nan 0.000 0.442 47 I N 1.066 121.719 120.570 0.138 0.000 4.070 47 I HA 0.414 4.628 4.170 0.073 0.000 0.328 47 I C 0.016 176.195 176.117 0.102 0.000 1.298 47 I CA -0.128 61.232 61.300 0.100 0.000 1.173 47 I CB -0.080 37.968 38.000 0.080 0.000 1.051 47 I HN 0.678 nan 8.210 nan 0.000 0.409 48 N N -0.164 118.621 118.700 0.142 0.000 3.378 48 N HA 0.129 4.913 4.740 0.073 0.000 0.294 48 N C 0.387 175.977 175.510 0.134 0.000 1.544 48 N CA -0.070 53.056 53.050 0.128 0.000 0.872 48 N CB 0.343 38.910 38.487 0.134 0.000 1.670 48 N HN -0.098 nan 8.380 nan 0.000 0.551 49 S N -2.045 113.721 115.700 0.110 0.000 2.555 49 S HA -0.042 4.472 4.470 0.073 0.000 0.230 49 S C 0.885 175.520 174.600 0.059 0.000 0.978 49 S CA 0.923 59.169 58.200 0.078 0.000 0.934 49 S CB -0.370 62.864 63.200 0.057 0.000 0.766 49 S HN 0.627 nan 8.310 nan 0.000 0.533 50 Q N -1.165 118.688 119.800 0.089 0.000 2.140 50 Q HA 0.313 4.697 4.340 0.073 0.000 0.227 50 Q C -1.382 174.493 176.000 -0.209 0.000 0.798 50 Q CA -0.315 55.449 55.803 -0.064 0.000 0.987 50 Q CB 0.770 29.453 28.738 -0.093 0.000 1.161 50 Q HN 0.639 nan 8.270 nan 0.000 0.480 51 W N -0.091 121.218 121.300 0.014 0.000 2.883 51 W HA 0.567 5.270 4.660 0.072 0.000 0.335 51 W C -0.983 175.552 176.519 0.026 0.000 1.083 51 W CA -0.634 56.718 57.345 0.012 0.000 1.233 51 W CB 1.639 31.098 29.460 -0.002 0.000 1.412 51 W HN -0.334 nan 8.180 nan 0.000 0.490 52 V N 3.853 123.927 119.914 0.267 0.000 2.604 52 V HA 0.542 4.706 4.120 0.073 0.000 0.305 52 V C -0.786 175.427 176.094 0.198 0.000 1.043 52 V CA -1.142 61.267 62.300 0.180 0.000 0.888 52 V CB 1.801 33.684 31.823 0.100 0.000 0.995 52 V HN 0.325 nan 8.190 nan 0.000 0.429 53 V N 4.254 124.263 119.914 0.157 0.000 2.547 53 V HA 0.902 5.066 4.120 0.073 0.000 0.299 53 V C -0.071 176.082 176.094 0.099 0.000 1.040 53 V CA 0.546 62.929 62.300 0.139 0.000 0.913 53 V CB 1.891 33.792 31.823 0.130 0.000 0.992 53 V HN 1.046 nan 8.190 nan 0.000 0.449 54 S N 4.151 119.894 115.700 0.072 0.000 2.843 54 S HA 0.873 5.387 4.470 0.073 0.000 0.301 54 S C -0.620 173.965 174.600 -0.025 0.000 1.206 54 S CA -0.048 58.165 58.200 0.021 0.000 0.875 54 S CB 1.474 64.675 63.200 0.002 0.000 1.248 54 S HN 1.640 nan 8.310 nan 0.000 0.555 55 A N 0.588 123.345 122.820 -0.105 0.000 2.306 55 A HA 0.775 5.138 4.320 0.073 0.000 0.314 55 A C 1.161 178.602 177.584 -0.237 0.000 1.164 55 A CA 0.126 52.049 52.037 -0.190 0.000 0.822 55 A CB 0.567 19.358 19.000 -0.349 0.000 1.130 55 A HN 1.400 nan 8.150 nan 0.000 0.496 56 A N 1.075 123.708 122.820 -0.311 0.000 1.940 56 A HA -0.186 4.177 4.320 0.073 0.000 0.219 56 A C 1.751 179.088 177.584 -0.413 0.000 1.176 56 A CA 1.893 53.638 52.037 -0.486 0.000 0.631 56 A CB -1.053 17.277 19.000 -1.116 0.000 0.814 56 A HN 1.091 nan 8.150 nan 0.000 0.446 57 H N -2.162 116.734 119.070 -0.291 0.000 2.546 57 H HA -0.016 4.583 4.556 0.072 0.000 0.277 57 H C 1.390 176.759 175.328 0.069 0.000 1.004 57 H CA 1.169 57.207 56.048 -0.017 0.000 1.231 57 H CB -0.653 29.170 29.762 0.102 0.000 1.382 57 H HN 0.415 nan 8.280 nan 0.000 0.580 58 c N 1.105 119.597 118.600 -0.181 0.000 2.576 58 c HA 0.031 4.645 4.570 0.073 0.000 0.267 58 c C 0.891 175.061 174.090 0.133 0.000 1.364 58 c CA -0.622 55.728 56.329 0.035 0.000 1.723 58 c CB -2.352 40.145 42.510 -0.022 0.000 1.778 58 c HN 0.532 nan 8.230 nan 0.000 0.572 59 Y N 3.019 123.322 120.300 0.006 0.000 2.620 59 Y HA 0.294 4.889 4.550 0.075 0.000 0.330 59 Y C 0.359 176.247 175.900 -0.021 0.000 1.186 59 Y CA 0.831 58.938 58.100 0.011 0.000 1.467 59 Y CB 0.059 38.516 38.460 -0.006 0.000 1.262 59 Y HN 0.286 nan 8.280 nan 0.000 0.550 60 K N 3.385 123.148 120.400 -1.061 0.000 2.575 60 K HA 0.457 4.820 4.320 0.073 0.000 0.279 60 K C -1.232 174.865 176.600 -0.838 0.000 0.969 60 K CA -0.643 55.144 56.287 -0.833 0.000 0.868 60 K CB 1.380 33.473 32.500 -0.677 0.000 1.457 60 K HN 0.701 nan 8.250 nan 0.000 0.426 61 S N 0.101 115.503 115.700 -0.497 0.000 2.617 61 S HA 0.578 5.091 4.470 0.073 0.000 0.269 61 S C 0.708 175.183 174.600 -0.208 0.000 1.292 61 S CA 0.299 58.336 58.200 -0.271 0.000 1.010 61 S CB 1.154 64.278 63.200 -0.126 0.000 0.944 61 S HN 1.201 nan 8.310 nan 0.000 0.536 62 G N 0.786 109.507 108.800 -0.131 0.000 2.248 62 G HA2 -0.185 3.819 3.960 0.073 0.000 0.252 62 G HA3 -0.185 3.819 3.960 0.073 0.000 0.252 62 G C -0.261 174.580 174.900 -0.099 0.000 1.085 62 G CA -0.192 44.845 45.100 -0.106 0.000 0.845 62 G HN 0.791 nan 8.290 nan 0.000 0.494 63 I N 0.476 121.003 120.570 -0.071 0.000 2.342 63 I HA 0.294 4.507 4.170 0.073 0.000 0.291 63 I C 0.676 176.758 176.117 -0.057 0.000 1.010 63 I CA -0.271 61.018 61.300 -0.017 0.000 1.308 63 I CB 1.509 39.524 38.000 0.025 0.000 1.400 63 I HN 0.286 nan 8.210 nan 0.000 0.488 64 Q N 5.760 125.505 119.800 -0.091 0.000 2.271 64 Q HA 0.458 4.841 4.340 0.073 0.000 0.258 64 Q C -1.374 174.526 176.000 -0.167 0.000 0.936 64 Q CA -0.687 55.039 55.803 -0.128 0.000 0.909 64 Q CB 1.971 30.602 28.738 -0.179 0.000 1.253 64 Q HN 0.484 nan 8.270 nan 0.000 0.440 65 V N 5.048 124.892 119.914 -0.117 0.000 2.407 65 V HA 0.426 4.590 4.120 0.073 0.000 0.278 65 V C -0.171 175.875 176.094 -0.081 0.000 1.037 65 V CA -0.401 61.836 62.300 -0.105 0.000 0.900 65 V CB 1.305 33.097 31.823 -0.052 0.000 0.983 65 V HN 0.740 nan 8.190 nan 0.000 0.459 66 R N 5.222 125.655 120.500 -0.111 0.000 2.360 66 R HA 0.606 4.989 4.340 0.073 0.000 0.318 66 R C -1.227 175.104 176.300 0.052 0.000 0.950 66 R CA -0.715 55.363 56.100 -0.037 0.000 0.837 66 R CB 1.476 31.610 30.300 -0.277 0.000 1.165 66 R HN 0.431 nan 8.270 nan 0.000 0.458 70 E N 0.540 120.839 120.200 0.165 0.000 2.313 70 E HA 0.355 4.749 4.350 0.073 0.000 0.276 70 E C 0.097 176.878 176.600 0.302 0.000 1.031 70 E CA -0.192 56.323 56.400 0.191 0.000 0.857 70 E CB 2.549 32.297 29.700 0.080 0.000 1.040 70 E HN 0.227 nan 8.360 nan 0.000 0.408 71 D N 1.145 121.689 120.400 0.240 0.000 3.136 71 D HA -0.071 4.612 4.640 0.073 0.000 0.254 71 D C 0.056 176.554 176.300 0.329 0.000 1.563 71 D CA -0.061 54.110 54.000 0.284 0.000 1.225 71 D CB 0.212 41.095 40.800 0.138 0.000 1.079 71 D HN 0.247 nan 8.370 nan 0.000 0.314 72 N N 1.194 119.999 118.700 0.174 0.000 2.416 72 N HA 0.021 4.805 4.740 0.073 0.000 0.265 72 N C 1.168 176.697 175.510 0.032 0.000 1.195 72 N CA 0.002 53.127 53.050 0.125 0.000 0.943 72 N CB 0.382 38.916 38.487 0.079 0.000 1.115 72 N HN 0.430 nan 8.380 nan 0.000 0.481 73 I N 0.468 120.981 120.570 -0.096 0.000 3.176 73 I HA 0.016 4.230 4.170 0.073 0.000 0.275 73 I C 0.635 176.670 176.117 -0.135 0.000 1.298 73 I CA 0.612 61.749 61.300 -0.271 0.000 1.445 73 I CB -0.087 37.514 38.000 -0.664 0.000 1.075 73 I HN 0.232 nan 8.210 nan 0.000 0.482 74 N N 0.764 119.433 118.700 -0.052 0.000 2.254 74 N HA 0.231 5.015 4.740 0.073 0.000 0.190 74 N C -0.047 175.470 175.510 0.011 0.000 1.107 74 N CA 0.292 53.331 53.050 -0.018 0.000 0.869 74 N CB 1.622 40.108 38.487 -0.001 0.000 0.983 74 N HN 0.190 nan 8.380 nan 0.000 0.487 75 V N 1.464 121.391 119.914 0.022 0.000 2.604 75 V HA 0.319 4.482 4.120 0.073 0.000 0.305 75 V C 0.114 176.233 176.094 0.042 0.000 1.043 75 V CA -0.852 61.467 62.300 0.031 0.000 0.888 75 V CB 2.750 34.591 31.823 0.030 0.000 0.995 75 V HN -0.256 nan 8.190 nan 0.000 0.429 76 V N 4.426 124.363 119.914 0.039 0.000 2.439 76 V HA 0.219 4.383 4.120 0.073 0.000 0.271 76 V C 0.851 176.948 176.094 0.005 0.000 1.040 76 V CA 0.266 62.579 62.300 0.022 0.000 1.002 76 V CB 0.726 32.547 31.823 -0.003 0.000 1.000 76 V HN 1.039 nan 8.190 nan 0.000 0.477 77 E N 3.246 123.448 120.200 0.005 0.000 2.514 77 E HA 0.415 4.809 4.350 0.073 0.000 0.215 77 E C 0.818 177.414 176.600 -0.007 0.000 0.946 77 E CA 0.407 56.811 56.400 0.007 0.000 1.038 77 E CB 1.207 30.921 29.700 0.024 0.000 1.069 77 E HN 0.962 nan 8.360 nan 0.000 0.503 78 G N 1.802 110.586 108.800 -0.026 0.000 2.697 78 G HA2 -0.180 3.823 3.960 0.073 0.000 0.686 78 G HA3 -0.180 3.823 3.960 0.073 0.000 0.686 78 G C -0.031 174.854 174.900 -0.025 0.000 1.179 78 G CA -0.402 44.678 45.100 -0.034 0.000 0.765 78 G HN 0.083 nan 8.290 nan 0.000 0.649 79 N N -1.561 117.118 118.700 -0.035 0.000 2.965 79 N HA -0.148 4.636 4.740 0.073 0.000 0.232 79 N C 0.416 175.913 175.510 -0.022 0.000 0.913 79 N CA 2.056 55.094 53.050 -0.020 0.000 0.981 79 N CB -0.869 37.620 38.487 0.004 0.000 1.077 79 N HN 0.938 nan 8.380 nan 0.000 0.589 80 E N 1.268 121.434 120.200 -0.057 0.000 2.383 80 E HA 0.337 4.730 4.350 0.073 0.000 0.264 80 E C 0.175 176.699 176.600 -0.127 0.000 1.050 80 E CA 0.386 56.751 56.400 -0.058 0.000 0.896 80 E CB 0.643 30.259 29.700 -0.141 0.000 0.982 80 E HN 0.140 nan 8.360 nan 0.000 0.424 81 Q N 1.676 121.469 119.800 -0.012 0.000 2.304 81 Q HA 0.392 4.776 4.340 0.073 0.000 0.270 81 Q C -1.258 174.875 176.000 0.221 0.000 1.035 81 Q CA -0.674 55.125 55.803 -0.008 0.000 0.781 81 Q CB 1.359 30.110 28.738 0.022 0.000 1.261 81 Q HN 0.363 nan 8.270 nan 0.000 0.444 82 F N 3.185 123.114 119.950 -0.036 0.000 2.411 82 F HA 0.570 5.132 4.527 0.059 0.000 0.352 82 F C -0.001 175.773 175.800 -0.044 0.000 1.123 82 F CA -1.257 56.715 58.000 -0.046 0.000 1.044 82 F CB 0.743 39.714 39.000 -0.049 0.000 1.135 82 F HN 0.345 nan 8.300 nan 0.000 0.461 83 I N 1.998 122.644 120.570 0.125 0.000 2.569 83 I HA 0.255 4.469 4.170 0.073 0.000 0.290 83 I C -0.218 175.898 176.117 -0.002 0.000 1.088 83 I CA -0.589 60.737 61.300 0.044 0.000 1.047 83 I CB 2.255 40.265 38.000 0.017 0.000 1.237 83 I HN 0.344 nan 8.210 nan 0.000 0.421 84 S N 3.679 119.370 115.700 -0.015 0.000 2.576 84 S HA 0.440 4.954 4.470 0.073 0.000 0.276 84 S C 0.351 174.918 174.600 -0.056 0.000 1.339 84 S CA -0.701 57.476 58.200 -0.038 0.000 1.039 84 S CB 1.202 64.382 63.200 -0.034 0.000 0.902 84 S HN 0.690 nan 8.310 nan 0.000 0.516 85 A N 1.960 124.744 122.820 -0.060 0.000 2.450 85 A HA 0.374 4.737 4.320 0.073 0.000 0.255 85 A C 1.296 178.836 177.584 -0.072 0.000 1.096 85 A CA -0.190 51.804 52.037 -0.071 0.000 0.778 85 A CB 0.030 19.002 19.000 -0.046 0.000 1.031 85 A HN 0.924 nan 8.150 nan 0.000 0.494 86 S N 1.578 117.215 115.700 -0.105 0.000 2.456 86 S HA 0.132 4.646 4.470 0.073 0.000 0.224 86 S C 0.564 175.126 174.600 -0.063 0.000 1.035 86 S CA 0.692 58.841 58.200 -0.085 0.000 0.940 86 S CB -0.220 62.915 63.200 -0.107 0.000 0.799 86 S HN 0.900 nan 8.310 nan 0.000 0.508 87 K N -0.091 120.261 120.400 -0.079 0.000 2.551 87 K HA 0.651 5.015 4.320 0.073 0.000 0.269 87 K C -1.741 174.880 176.600 0.035 0.000 0.949 87 K CA -0.697 55.586 56.287 -0.006 0.000 0.849 87 K CB 1.697 34.197 32.500 0.001 0.000 1.411 87 K HN -0.053 nan 8.250 nan 0.000 0.432 88 S N 1.665 117.443 115.700 0.130 0.000 2.502 88 S HA 0.524 5.038 4.470 0.073 0.000 0.304 88 S C -0.605 174.105 174.600 0.184 0.000 1.097 88 S CA -0.796 57.522 58.200 0.196 0.000 1.045 88 S CB 0.617 64.013 63.200 0.326 0.000 1.019 88 S HN 0.495 nan 8.310 nan 0.000 0.481 89 I N 3.094 123.782 120.570 0.197 0.000 2.437 89 I HA 0.291 4.504 4.170 0.073 0.000 0.279 89 I C -0.521 175.722 176.117 0.210 0.000 1.028 89 I CA -0.702 60.707 61.300 0.182 0.000 1.142 89 I CB 1.325 39.451 38.000 0.209 0.000 1.266 89 I HN 0.255 nan 8.210 nan 0.000 0.461 90 V N 5.435 125.402 119.914 0.089 0.000 2.614 90 V HA 0.023 4.187 4.120 0.073 0.000 0.291 90 V C 0.796 176.978 176.094 0.148 0.000 1.049 90 V CA -0.292 62.040 62.300 0.053 0.000 1.038 90 V CB 0.737 32.497 31.823 -0.104 0.000 0.980 90 V HN 0.589 nan 8.190 nan 0.000 0.481 91 H N 7.405 126.471 119.070 -0.007 0.000 3.094 91 H HA -0.003 4.597 4.556 0.072 0.000 0.320 91 H C -1.733 173.580 175.328 -0.025 0.000 1.000 91 H CA -0.876 55.056 56.048 -0.193 0.000 1.413 91 H CB 1.429 30.867 29.762 -0.539 0.000 1.405 91 H HN 0.413 nan 8.280 nan 0.000 0.586 92 P HA -0.070 nan 4.420 nan 0.000 0.220 92 P C 0.696 178.068 177.300 0.119 0.000 1.148 92 P CA 1.149 64.260 63.100 0.017 0.000 0.803 92 P CB 0.417 32.099 31.700 -0.030 0.000 0.782 93 S N -2.437 113.443 115.700 0.301 0.000 2.582 93 S HA 0.086 4.600 4.470 0.073 0.000 0.234 93 S C 0.151 174.849 174.600 0.164 0.000 0.961 93 S CA -0.542 57.785 58.200 0.213 0.000 0.953 93 S CB -0.871 62.446 63.200 0.194 0.000 0.800 93 S HN 0.111 nan 8.310 nan 0.000 0.471 94 Y N 4.170 124.512 120.300 0.069 0.000 2.805 94 Y HA 0.078 4.672 4.550 0.074 0.000 0.331 94 Y C 0.201 176.093 175.900 -0.013 0.000 1.241 94 Y CA -0.396 57.699 58.100 -0.008 0.000 1.546 94 Y CB 0.014 38.478 38.460 0.006 0.000 1.248 94 Y HN 0.082 nan 8.280 nan 0.000 0.559 95 N N 3.832 122.213 118.700 -0.532 0.000 2.476 95 N HA 0.073 4.857 4.740 0.073 0.000 0.257 95 N C 0.276 175.273 175.510 -0.855 0.000 0.970 95 N CA 0.283 53.003 53.050 -0.551 0.000 0.938 95 N CB 1.231 39.558 38.487 -0.267 0.000 1.144 95 N HN 0.738 nan 8.380 nan 0.000 0.500 96 S N 2.709 117.898 115.700 -0.852 0.000 2.515 96 S HA -0.044 4.470 4.470 0.073 0.000 0.231 96 S C 1.110 175.532 174.600 -0.297 0.000 0.987 96 S CA 0.603 58.459 58.200 -0.573 0.000 0.936 96 S CB -0.181 62.862 63.200 -0.261 0.000 0.766 96 S HN 0.639 nan 8.310 nan 0.000 0.528 97 N N 1.403 119.939 118.700 -0.273 0.000 2.290 97 N HA -0.023 4.760 4.740 0.073 0.000 0.179 97 N C 1.711 177.068 175.510 -0.254 0.000 1.016 97 N CA 1.468 54.387 53.050 -0.217 0.000 0.871 97 N CB -0.111 38.276 38.487 -0.168 0.000 0.987 97 N HN 0.695 nan 8.380 nan 0.000 0.431 98 T N -1.595 112.804 114.554 -0.259 0.000 3.044 98 T HA 0.248 4.642 4.350 0.073 0.000 0.250 98 T C 0.885 175.404 174.700 -0.300 0.000 1.081 98 T CA -0.170 61.771 62.100 -0.265 0.000 1.040 98 T CB -0.028 68.737 68.868 -0.171 0.000 0.962 98 T HN 0.130 nan 8.240 nan 0.000 0.506 99 L N 0.186 121.265 121.223 -0.240 0.000 4.179 99 L HA -0.187 4.197 4.340 0.073 0.000 0.418 99 L C 0.182 177.090 176.870 0.063 0.000 1.168 99 L CA 0.184 54.995 54.840 -0.049 0.000 0.972 99 L CB -2.416 39.559 42.059 -0.141 0.000 2.005 99 L HN 0.400 nan 8.230 nan 0.000 0.935 100 N N 1.620 120.313 118.700 -0.010 0.000 2.513 100 N HA 0.166 4.950 4.740 0.073 0.000 0.268 100 N C 0.608 176.162 175.510 0.073 0.000 1.180 100 N CA 0.935 54.007 53.050 0.037 0.000 0.948 100 N CB 0.251 38.731 38.487 -0.011 0.000 1.083 100 N HN 0.285 nan 8.380 nan 0.000 0.455 101 N N 0.347 119.078 118.700 0.052 0.000 2.783 101 N HA -0.213 4.571 4.740 0.073 0.000 0.247 101 N C -1.618 173.847 175.510 -0.075 0.000 1.089 101 N CA 0.423 53.403 53.050 -0.117 0.000 0.690 101 N CB -0.964 37.334 38.487 -0.316 0.000 0.991 101 N HN 0.584 nan 8.380 nan 0.000 0.552 102 D N 1.323 121.721 120.400 -0.004 0.000 2.558 102 D HA 0.421 5.105 4.640 0.073 0.000 0.221 102 D C -0.495 175.697 176.300 -0.179 0.000 1.143 102 D CA 0.117 54.107 54.000 -0.016 0.000 1.010 102 D CB 0.083 40.980 40.800 0.162 0.000 1.068 102 D HN 0.455 nan 8.370 nan 0.000 0.511 103 I N 2.225 122.629 120.570 -0.277 0.000 2.775 103 I HA 0.400 4.613 4.170 0.073 0.000 0.295 103 I C -1.887 174.179 176.117 -0.084 0.000 1.287 103 I CA -0.839 60.327 61.300 -0.223 0.000 1.029 103 I CB 1.736 39.475 38.000 -0.436 0.000 1.282 103 I HN 0.164 nan 8.210 nan 0.000 0.426 104 M N 7.169 126.790 119.600 0.035 0.000 2.433 104 M HA 0.539 5.062 4.480 0.073 0.000 0.290 104 M C -2.302 174.125 176.300 0.211 0.000 1.173 104 M CA -0.689 54.695 55.300 0.139 0.000 0.905 104 M CB 2.010 34.650 32.600 0.067 0.000 1.692 104 M HN 0.489 nan 8.290 nan 0.000 0.462 105 L N 4.770 126.161 121.223 0.280 0.000 2.317 105 L HA 0.664 5.047 4.340 0.073 0.000 0.281 105 L C -0.976 176.086 176.870 0.321 0.000 1.024 105 L CA -0.334 54.689 54.840 0.306 0.000 0.810 105 L CB 1.843 44.059 42.059 0.262 0.000 1.240 105 L HN 0.662 nan 8.230 nan 0.000 0.427 106 I N 2.994 123.737 120.570 0.288 0.000 2.466 106 I HA 0.360 4.574 4.170 0.073 0.000 0.289 106 I C -0.185 175.875 176.117 -0.095 0.000 1.026 106 I CA -0.788 60.576 61.300 0.107 0.000 1.078 106 I CB 1.850 39.885 38.000 0.058 0.000 1.249 106 I HN 0.462 nan 8.210 nan 0.000 0.429 107 K N 6.836 126.968 120.400 -0.446 0.000 2.201 107 K HA 0.539 4.902 4.320 0.073 0.000 0.278 107 K C -0.838 175.474 176.600 -0.480 0.000 1.027 107 K CA -0.550 55.159 56.287 -0.964 0.000 0.909 107 K CB 0.956 32.769 32.500 -1.144 0.000 1.062 107 K HN 0.549 nan 8.250 nan 0.000 0.465 108 L N 4.518 125.493 121.223 -0.412 0.000 2.371 108 L HA 0.148 4.532 4.340 0.073 0.000 0.272 108 L C 1.613 178.365 176.870 -0.197 0.000 1.124 108 L CA -0.167 54.540 54.840 -0.222 0.000 0.816 108 L CB 0.906 42.877 42.059 -0.147 0.000 1.129 108 L HN 0.780 nan 8.230 nan 0.000 0.448 109 K N 1.126 121.451 120.400 -0.126 0.000 2.103 109 K HA -0.116 4.248 4.320 0.073 0.000 0.207 109 K C 0.516 177.069 176.600 -0.079 0.000 1.048 109 K CA 1.277 57.508 56.287 -0.094 0.000 0.930 109 K CB 0.247 32.711 32.500 -0.060 0.000 0.716 109 K HN 0.800 nan 8.250 nan 0.000 0.444 110 S N -1.627 114.032 115.700 -0.068 0.000 2.618 110 S HA 0.664 5.178 4.470 0.073 0.000 0.277 110 S C -0.892 173.679 174.600 -0.049 0.000 1.138 110 S CA -0.954 57.215 58.200 -0.052 0.000 0.844 110 S CB 1.775 64.957 63.200 -0.031 0.000 1.127 110 S HN 0.175 nan 8.310 nan 0.000 0.474 111 A N 0.856 123.657 122.820 -0.032 0.000 2.425 111 A HA 0.689 5.053 4.320 0.073 0.000 0.249 111 A C 0.756 178.338 177.584 -0.004 0.000 1.084 111 A CA -0.066 51.961 52.037 -0.017 0.000 0.781 111 A CB -0.604 18.396 19.000 0.001 0.000 1.019 111 A HN 1.667 nan 8.150 nan 0.000 0.490 112 A N 2.313 125.137 122.820 0.007 0.000 2.445 112 A HA 0.482 4.846 4.320 0.073 0.000 0.242 112 A C 0.715 178.310 177.584 0.019 0.000 1.075 112 A CA -0.050 51.998 52.037 0.017 0.000 0.777 112 A CB -0.111 18.909 19.000 0.033 0.000 1.013 112 A HN 0.974 nan 8.150 nan 0.000 0.493 113 S N 1.761 117.470 115.700 0.015 0.000 2.422 113 S HA 0.354 4.868 4.470 0.073 0.000 0.283 113 S C 0.029 174.643 174.600 0.023 0.000 1.163 113 S CA -0.224 57.985 58.200 0.015 0.000 1.054 113 S CB -0.195 63.008 63.200 0.007 0.000 0.967 113 S HN 0.478 nan 8.310 nan 0.000 0.499 114 L N 4.296 125.536 121.223 0.029 0.000 2.395 114 L HA 0.510 4.893 4.340 0.073 0.000 0.269 114 L C 0.351 177.239 176.870 0.030 0.000 1.133 114 L CA -0.447 54.414 54.840 0.036 0.000 0.812 114 L CB 0.463 42.548 42.059 0.042 0.000 1.125 114 L HN 0.786 nan 8.230 nan 0.000 0.452 115 N N -1.641 117.078 118.700 0.032 0.000 3.395 115 N HA 0.069 4.853 4.740 0.073 0.000 0.293 115 N C 0.107 175.636 175.510 0.031 0.000 1.489 115 N CA -0.218 52.848 53.050 0.026 0.000 0.871 115 N CB 0.341 38.839 38.487 0.019 0.000 1.649 115 N HN 0.315 nan 8.380 nan 0.000 0.501 116 S N -0.856 114.860 115.700 0.026 0.000 2.419 116 S HA -0.076 4.438 4.470 0.073 0.000 0.233 116 S C 1.159 175.777 174.600 0.030 0.000 1.016 116 S CA 0.769 58.986 58.200 0.028 0.000 0.974 116 S CB -0.432 62.782 63.200 0.022 0.000 0.786 116 S HN 0.571 nan 8.310 nan 0.000 0.492 117 R N 0.097 120.613 120.500 0.027 0.000 2.334 117 R HA 0.358 4.741 4.340 0.073 0.000 0.212 117 R C -0.771 175.548 176.300 0.031 0.000 0.897 117 R CA 0.104 56.219 56.100 0.024 0.000 1.056 117 R CB 0.749 31.061 30.300 0.021 0.000 1.046 117 R HN 0.238 nan 8.270 nan 0.000 0.513 118 V N 1.115 121.053 119.914 0.040 0.000 2.447 118 V HA 0.647 4.811 4.120 0.073 0.000 0.292 118 V C -0.819 175.315 176.094 0.067 0.000 1.021 118 V CA -0.783 61.549 62.300 0.053 0.000 0.850 118 V CB 1.456 33.308 31.823 0.048 0.000 1.005 118 V HN 0.186 nan 8.190 nan 0.000 0.426 119 A N 3.277 126.155 122.820 0.095 0.000 2.572 119 A HA 0.860 5.223 4.320 0.073 0.000 0.295 119 A C -0.280 177.397 177.584 0.157 0.000 1.072 119 A CA -0.535 51.569 52.037 0.111 0.000 0.691 119 A CB 1.926 20.995 19.000 0.115 0.000 1.291 119 A HN 0.578 nan 8.150 nan 0.000 0.404 120 S N 0.066 115.840 115.700 0.123 0.000 2.585 120 S HA 0.465 4.979 4.470 0.073 0.000 0.273 120 S C -0.112 174.538 174.600 0.084 0.000 1.339 120 S CA 0.013 58.280 58.200 0.112 0.000 1.028 120 S CB 0.679 63.923 63.200 0.073 0.000 0.906 120 S HN 0.708 nan 8.310 nan 0.000 0.528 121 I N 1.617 122.196 120.570 0.016 0.000 2.493 121 I HA 0.376 4.590 4.170 0.073 0.000 0.298 121 I C 0.215 176.280 176.117 -0.086 0.000 0.998 121 I CA -0.127 61.080 61.300 -0.154 0.000 1.137 121 I CB 1.799 39.489 38.000 -0.516 0.000 1.310 121 I HN 0.552 nan 8.210 nan 0.000 0.445 122 S N 6.338 121.983 115.700 -0.091 0.000 2.564 122 S HA 0.455 4.969 4.470 0.073 0.000 0.278 122 S C -0.142 174.429 174.600 -0.048 0.000 1.333 122 S CA -0.545 57.624 58.200 -0.052 0.000 1.048 122 S CB 0.119 63.291 63.200 -0.047 0.000 0.900 122 S HN 0.514 nan 8.310 nan 0.000 0.505 123 L N 6.174 127.384 121.223 -0.020 0.000 2.417 123 L HA 0.382 4.766 4.340 0.073 0.000 0.268 123 L C -1.651 175.215 176.870 -0.006 0.000 1.158 123 L CA -1.868 52.971 54.840 -0.002 0.000 0.819 123 L CB 0.360 42.427 42.059 0.014 0.000 1.112 123 L HN 0.552 nan 8.230 nan 0.000 0.458 124 P HA 0.127 nan 4.420 nan 0.000 0.274 124 P C -0.625 176.673 177.300 -0.003 0.000 1.231 124 P CA -0.342 62.753 63.100 -0.008 0.000 0.790 124 P CB 0.913 32.609 31.700 -0.007 0.000 0.951 128 c N 1.985 120.557 118.600 -0.048 0.000 2.657 128 c HA 0.798 5.411 4.570 0.073 0.000 0.404 128 c C 1.468 175.494 174.090 -0.106 0.000 1.291 128 c CA 0.237 56.521 56.329 -0.076 0.000 2.218 128 c CB -0.224 42.245 42.510 -0.069 0.000 2.687 128 c HN 1.097 nan 8.230 nan 0.000 0.634 129 A N 2.973 125.693 122.820 -0.167 0.000 2.322 129 A HA 0.555 4.919 4.320 0.073 0.000 0.269 129 A C 0.486 177.969 177.584 -0.169 0.000 1.094 129 A CA -0.064 51.869 52.037 -0.173 0.000 0.807 129 A CB 0.258 19.121 19.000 -0.228 0.000 1.047 129 A HN 0.897 nan 8.150 nan 0.000 0.487 133 G N 0.588 109.355 108.800 -0.055 0.000 2.268 133 G HA2 -0.111 3.893 3.960 0.073 0.000 0.240 133 G HA3 -0.111 3.893 3.960 0.073 0.000 0.240 133 G C 0.582 175.449 174.900 -0.055 0.000 1.010 133 G CA 0.657 45.728 45.100 -0.048 0.000 0.618 133 G HN 1.802 nan 8.290 nan 0.000 0.516 134 T N 1.691 116.202 114.554 -0.071 0.000 2.902 134 T HA 0.411 4.804 4.350 0.073 0.000 0.301 134 T C 0.316 174.976 174.700 -0.066 0.000 1.012 134 T CA 0.653 62.709 62.100 -0.072 0.000 1.151 134 T CB 1.433 70.241 68.868 -0.100 0.000 0.946 134 T HN 0.445 nan 8.240 nan 0.000 0.542 135 Q N 1.579 121.353 119.800 -0.044 0.000 2.256 135 Q HA 0.472 4.856 4.340 0.073 0.000 0.254 135 Q C -1.000 174.986 176.000 -0.023 0.000 0.916 135 Q CA -0.168 55.620 55.803 -0.027 0.000 0.932 135 Q CB 0.566 29.301 28.738 -0.003 0.000 1.207 135 Q HN 0.826 nan 8.270 nan 0.000 0.426 136 c N 2.452 121.041 118.600 -0.017 0.000 2.971 136 c HA 0.681 5.295 4.570 0.073 0.000 0.310 136 c C -1.203 172.895 174.090 0.014 0.000 1.285 136 c CA -1.015 55.304 56.329 -0.016 0.000 1.593 136 c CB 1.359 43.840 42.510 -0.047 0.000 2.076 136 c HN 0.836 nan 8.230 nan 0.000 0.472 137 L N 2.230 123.470 121.223 0.027 0.000 2.313 137 L HA 0.757 5.141 4.340 0.073 0.000 0.283 137 L C -0.886 175.998 176.870 0.023 0.000 1.013 137 L CA 0.003 54.871 54.840 0.047 0.000 0.816 137 L CB 0.573 42.681 42.059 0.083 0.000 1.236 137 L HN 0.587 nan 8.230 nan 0.000 0.419 138 I N 4.003 124.570 120.570 -0.005 0.000 2.530 138 I HA 0.660 4.873 4.170 0.073 0.000 0.297 138 I C -0.405 175.678 176.117 -0.058 0.000 1.011 138 I CA -0.357 60.933 61.300 -0.016 0.000 1.107 138 I CB 2.079 40.070 38.000 -0.016 0.000 1.285 138 I HN 0.731 nan 8.210 nan 0.000 0.436 139 S N 3.044 118.703 115.700 -0.069 0.000 2.556 139 S HA 0.999 5.513 4.470 0.073 0.000 0.271 139 S C -0.580 173.908 174.600 -0.187 0.000 1.135 139 S CA -0.750 57.338 58.200 -0.186 0.000 0.858 139 S CB 2.412 65.465 63.200 -0.245 0.000 1.114 139 S HN 1.131 nan 8.310 nan 0.000 0.468 140 G N -0.155 108.452 108.800 -0.321 0.000 2.328 140 G HA2 0.420 4.424 3.960 0.073 0.000 0.295 140 G HA3 0.420 4.424 3.960 0.073 0.000 0.295 140 G C -1.460 173.222 174.900 -0.364 0.000 1.413 140 G CA -0.802 44.141 45.100 -0.263 0.000 0.817 140 G HN 0.646 nan 8.290 nan 0.000 0.546 141 W N 1.301 122.526 121.300 -0.125 0.000 3.015 141 W HA 0.400 5.067 4.660 0.011 0.000 0.429 141 W C 0.994 177.521 176.519 0.014 0.000 0.976 141 W CA -0.157 57.071 57.345 -0.195 0.000 2.086 141 W CB 0.869 29.976 29.460 -0.588 0.000 1.125 141 W HN 0.791 nan 8.180 nan 0.000 0.721 142 G N 1.116 110.084 108.800 0.279 0.000 2.588 142 G HA2 -0.054 3.950 3.960 0.073 0.000 0.278 142 G HA3 -0.054 3.950 3.960 0.073 0.000 0.278 142 G C -0.023 175.004 174.900 0.211 0.000 1.307 142 G CA -0.458 44.858 45.100 0.361 0.000 1.016 142 G HN -0.041 nan 8.290 nan 0.000 0.503 143 N N -0.636 118.084 118.700 0.034 0.000 2.412 143 N HA 0.001 4.785 4.740 0.073 0.000 0.258 143 N C 1.507 176.941 175.510 -0.128 0.000 1.236 143 N CA 0.752 53.611 53.050 -0.319 0.000 0.882 143 N CB 0.941 39.226 38.487 -0.336 0.000 1.066 143 N HN 0.461 nan 8.380 nan 0.000 0.465 144 T N -0.337 114.134 114.554 -0.137 0.000 3.086 144 T HA 0.212 4.605 4.350 0.073 0.000 0.250 144 T C 0.317 174.980 174.700 -0.062 0.000 1.074 144 T CA 0.195 62.255 62.100 -0.067 0.000 0.988 144 T CB 0.049 68.891 68.868 -0.043 0.000 0.988 144 T HN 0.321 nan 8.240 nan 0.000 0.530 145 K N 1.066 121.414 120.400 -0.087 0.000 2.244 145 K HA 0.516 4.879 4.320 0.073 0.000 0.260 145 K C 0.531 177.107 176.600 -0.041 0.000 0.951 145 K CA -0.482 55.770 56.287 -0.059 0.000 0.826 145 K CB 1.765 34.224 32.500 -0.069 0.000 1.108 145 K HN -0.096 nan 8.250 nan 0.000 0.433 146 S N 0.639 116.328 115.700 -0.018 0.000 2.400 146 S HA -0.131 4.383 4.470 0.073 0.000 0.232 146 S C 1.204 175.803 174.600 -0.002 0.000 1.025 146 S CA 1.534 59.731 58.200 -0.003 0.000 0.993 146 S CB 0.100 63.301 63.200 0.003 0.000 0.808 146 S HN 0.586 nan 8.310 nan 0.000 0.478 147 S N -0.331 115.363 115.700 -0.009 0.000 2.877 147 S HA 0.363 4.877 4.470 0.073 0.000 0.230 147 S C 1.268 175.862 174.600 -0.010 0.000 0.999 147 S CA 0.104 58.302 58.200 -0.004 0.000 0.866 147 S CB -0.484 62.715 63.200 -0.002 0.000 0.819 147 S HN 0.524 nan 8.310 nan 0.000 0.607 148 G N 1.826 110.614 108.800 -0.019 0.000 2.630 148 G HA2 0.492 4.496 3.960 0.073 0.000 0.223 148 G HA3 0.492 4.496 3.960 0.073 0.000 0.223 148 G C -0.442 174.425 174.900 -0.054 0.000 1.434 148 G CA 0.090 45.177 45.100 -0.022 0.000 1.057 148 G HN 0.481 nan 8.290 nan 0.000 0.570 149 T N -3.142 111.374 114.554 -0.063 0.000 2.841 149 T HA 0.628 5.021 4.350 0.073 0.000 0.283 149 T C -0.727 173.883 174.700 -0.149 0.000 1.000 149 T CA -0.626 61.379 62.100 -0.158 0.000 0.977 149 T CB 1.766 70.587 68.868 -0.078 0.000 0.979 149 T HN 0.605 nan 8.240 nan 0.000 0.446 150 S N 1.832 117.380 115.700 -0.255 0.000 2.720 150 S HA 0.498 5.012 4.470 0.073 0.000 0.278 150 S C -1.784 172.696 174.600 -0.200 0.000 1.172 150 S CA -0.718 57.407 58.200 -0.126 0.000 1.019 150 S CB 0.380 63.546 63.200 -0.057 0.000 1.049 150 S HN 0.635 nan 8.310 nan 0.000 0.483 151 Y N 4.959 125.295 120.300 0.060 0.000 2.326 151 Y HA 0.458 5.042 4.550 0.057 0.000 0.337 151 Y C -1.484 174.462 175.900 0.076 0.000 1.023 151 Y CA -1.568 56.580 58.100 0.078 0.000 1.143 151 Y CB 0.817 39.333 38.460 0.093 0.000 1.183 151 Y HN 0.483 nan 8.280 nan 0.000 0.485 152 P HA 0.131 nan 4.420 nan 0.000 0.276 152 P C -0.369 177.057 177.300 0.210 0.000 1.252 152 P CA -0.256 62.945 63.100 0.168 0.000 0.802 152 P CB 1.709 33.480 31.700 0.119 0.000 1.035 153 D N -0.524 119.973 120.400 0.161 0.000 2.162 153 D HA -0.009 4.675 4.640 0.073 0.000 0.205 153 D C 0.918 177.367 176.300 0.248 0.000 0.964 153 D CA 1.090 55.179 54.000 0.149 0.000 0.847 153 D CB 0.080 40.938 40.800 0.096 0.000 0.988 153 D HN 0.295 nan 8.370 nan 0.000 0.480 154 V N -0.870 119.180 119.914 0.228 0.000 3.093 154 V HA 0.479 4.643 4.120 0.073 0.000 0.320 154 V C -0.136 175.995 176.094 0.062 0.000 1.093 154 V CA -1.254 61.183 62.300 0.228 0.000 1.016 154 V CB 1.882 33.766 31.823 0.102 0.000 1.096 154 V HN -0.108 nan 8.190 nan 0.000 0.452 155 L N 2.850 123.982 121.223 -0.151 0.000 2.367 155 L HA 0.473 4.857 4.340 0.073 0.000 0.275 155 L C 0.146 176.752 176.870 -0.440 0.000 1.129 155 L CA 0.434 54.846 54.840 -0.713 0.000 0.839 155 L CB 0.118 41.716 42.059 -0.767 0.000 1.133 155 L HN 0.747 nan 8.230 nan 0.000 0.453 156 K N 3.998 124.123 120.400 -0.458 0.000 2.156 156 K HA 0.547 4.911 4.320 0.073 0.000 0.250 156 K C -1.088 175.258 176.600 -0.423 0.000 0.955 156 K CA -0.453 55.622 56.287 -0.354 0.000 0.855 156 K CB 1.712 34.073 32.500 -0.232 0.000 1.101 156 K HN 0.603 nan 8.250 nan 0.000 0.434 157 c N 1.495 119.753 118.600 -0.570 0.000 2.802 157 c HA 0.679 5.292 4.570 0.073 0.000 0.307 157 c C -1.127 172.616 174.090 -0.578 0.000 1.222 157 c CA -0.802 55.137 56.329 -0.650 0.000 1.580 157 c CB 1.425 43.345 42.510 -0.984 0.000 2.119 157 c HN 0.755 nan 8.230 nan 0.000 0.479 158 L N 2.576 123.664 121.223 -0.225 0.000 2.505 158 L HA 0.537 4.920 4.340 0.073 0.000 0.266 158 L C -0.979 175.963 176.870 0.121 0.000 0.954 158 L CA -0.197 54.654 54.840 0.019 0.000 0.852 158 L CB 1.183 43.272 42.059 0.049 0.000 1.282 158 L HN 0.637 nan 8.230 nan 0.000 0.403 159 K N 3.746 124.288 120.400 0.237 0.000 2.201 159 K HA 0.872 5.235 4.320 0.073 0.000 0.278 159 K C -0.824 175.911 176.600 0.224 0.000 1.027 159 K CA -0.098 56.306 56.287 0.195 0.000 0.909 159 K CB 1.533 34.149 32.500 0.193 0.000 1.062 159 K HN 0.733 nan 8.250 nan 0.000 0.465 160 A N 4.149 127.031 122.820 0.104 0.000 2.520 160 A HA 0.559 4.923 4.320 0.073 0.000 0.298 160 A C -2.791 174.728 177.584 -0.108 0.000 1.051 160 A CA -1.571 50.455 52.037 -0.019 0.000 0.690 160 A CB 1.334 20.326 19.000 -0.014 0.000 1.281 160 A HN 0.472 nan 8.150 nan 0.000 0.402 161 P HA 0.442 nan 4.420 nan 0.000 0.281 161 P C -0.481 176.757 177.300 -0.102 0.000 1.249 161 P CA -0.244 62.775 63.100 -0.135 0.000 0.810 161 P CB 0.873 32.485 31.700 -0.146 0.000 1.008 162 I N 2.371 122.903 120.570 -0.064 0.000 2.556 162 I HA 0.069 4.283 4.170 0.073 0.000 0.284 162 I C 0.972 177.085 176.117 -0.007 0.000 1.114 162 I CA -0.160 61.134 61.300 -0.010 0.000 1.418 162 I CB 0.043 37.962 38.000 -0.136 0.000 1.394 162 I HN 0.122 nan 8.210 nan 0.000 0.552 163 L N 5.229 126.483 121.223 0.051 0.000 2.421 163 L HA 0.303 4.686 4.340 0.073 0.000 0.263 163 L C 0.784 177.677 176.870 0.037 0.000 1.122 163 L CA -0.634 54.223 54.840 0.028 0.000 0.804 163 L CB 1.189 43.272 42.059 0.040 0.000 1.150 163 L HN 0.682 nan 8.230 nan 0.000 0.457 164 S N -0.925 114.788 115.700 0.020 0.000 2.573 164 S HA -0.026 4.488 4.470 0.073 0.000 0.277 164 S C 0.526 175.152 174.600 0.044 0.000 1.346 164 S CA -0.460 57.753 58.200 0.021 0.000 1.034 164 S CB 0.955 64.162 63.200 0.011 0.000 0.879 164 S HN 0.683 nan 8.310 nan 0.000 0.528 165 D N 1.488 121.913 120.400 0.043 0.000 2.133 165 D HA -0.145 4.539 4.640 0.073 0.000 0.195 165 D C 2.220 178.551 176.300 0.053 0.000 0.997 165 D CA 2.134 56.168 54.000 0.057 0.000 0.840 165 D CB -0.148 40.679 40.800 0.046 0.000 0.947 165 D HN 0.739 nan 8.370 nan 0.000 0.452 166 S N -1.074 114.647 115.700 0.036 0.000 2.387 166 S HA -0.090 4.424 4.470 0.073 0.000 0.226 166 S C 2.079 176.698 174.600 0.032 0.000 1.026 166 S CA 0.885 59.104 58.200 0.032 0.000 0.972 166 S CB -0.221 62.992 63.200 0.021 0.000 0.814 166 S HN 0.035 nan 8.310 nan 0.000 0.477 167 S N 0.789 116.506 115.700 0.028 0.000 2.383 167 S HA -0.101 4.412 4.470 0.073 0.000 0.227 167 S C 2.124 176.743 174.600 0.032 0.000 1.026 167 S CA 0.967 59.179 58.200 0.020 0.000 0.981 167 S CB -0.884 62.325 63.200 0.014 0.000 0.818 167 S HN 0.751 nan 8.310 nan 0.000 0.472 168 c N 2.119 120.757 118.600 0.063 0.000 2.436 168 c HA -0.028 4.585 4.570 0.073 0.000 0.277 168 c C 2.482 176.652 174.090 0.135 0.000 1.241 168 c CA 0.959 57.352 56.329 0.108 0.000 1.721 168 c CB -1.049 41.534 42.510 0.122 0.000 2.043 168 c HN 0.532 nan 8.230 nan 0.000 0.472 169 K N 0.560 121.023 120.400 0.106 0.000 2.147 169 K HA -0.083 4.280 4.320 0.073 0.000 0.205 169 K C 2.168 178.814 176.600 0.077 0.000 1.049 169 K CA 1.685 58.036 56.287 0.107 0.000 0.936 169 K CB -0.146 32.403 32.500 0.082 0.000 0.722 169 K HN 0.469 nan 8.250 nan 0.000 0.446 170 S N 0.873 116.596 115.700 0.039 0.000 2.383 170 S HA -0.109 4.405 4.470 0.073 0.000 0.227 170 S C 2.097 176.676 174.600 -0.034 0.000 1.026 170 S CA 1.108 59.313 58.200 0.008 0.000 0.981 170 S CB -0.109 63.089 63.200 -0.003 0.000 0.818 170 S HN 0.424 nan 8.310 nan 0.000 0.472 171 A N 0.120 122.893 122.820 -0.079 0.000 1.930 171 A HA 0.046 4.410 4.320 0.073 0.000 0.217 171 A C 0.445 177.797 177.584 -0.387 0.000 1.175 171 A CA 0.987 52.853 52.037 -0.285 0.000 0.627 171 A CB -0.288 18.483 19.000 -0.382 0.000 0.815 171 A HN 0.525 nan 8.150 nan 0.000 0.443 172 Y N -0.599 119.732 120.300 0.053 0.000 2.511 172 Y HA 0.338 4.931 4.550 0.072 0.000 0.356 172 Y C -2.777 173.181 175.900 0.098 0.000 1.002 172 Y CA -3.286 54.877 58.100 0.104 0.000 1.127 172 Y CB 0.383 38.936 38.460 0.156 0.000 1.137 172 Y HN 0.107 nan 8.280 nan 0.000 0.652 173 P HA 0.132 nan 4.420 nan 0.000 0.264 173 P C 1.029 178.401 177.300 0.121 0.000 1.193 173 P CA 1.288 64.458 63.100 0.117 0.000 0.763 173 P CB 0.871 32.613 31.700 0.070 0.000 0.810 174 G N 2.900 111.759 108.800 0.099 0.000 2.189 174 G HA2 -0.320 3.683 3.960 0.073 0.000 0.267 174 G HA3 -0.320 3.683 3.960 0.073 0.000 0.267 174 G C 0.619 175.570 174.900 0.085 0.000 0.975 174 G CA 0.251 45.396 45.100 0.075 0.000 0.644 174 G HN 0.590 nan 8.290 nan 0.000 0.537 175 Q N -0.890 118.996 119.800 0.144 0.000 2.164 175 Q HA 0.384 4.768 4.340 0.073 0.000 0.226 175 Q C 0.284 176.405 176.000 0.201 0.000 0.813 175 Q CA -0.239 55.649 55.803 0.141 0.000 0.978 175 Q CB 1.165 30.022 28.738 0.198 0.000 1.149 175 Q HN 0.466 nan 8.270 nan 0.000 0.489 176 I N 2.239 122.919 120.570 0.183 0.000 2.339 176 I HA 0.205 4.419 4.170 0.073 0.000 0.290 176 I C 0.780 176.970 176.117 0.121 0.000 0.994 176 I CA -0.173 61.231 61.300 0.173 0.000 1.191 176 I CB 0.967 39.060 38.000 0.155 0.000 1.343 176 I HN 0.049 nan 8.210 nan 0.000 0.458 177 T N 1.451 116.073 114.554 0.113 0.000 2.884 177 T HA 0.246 4.640 4.350 0.073 0.000 0.277 177 T C 1.257 176.005 174.700 0.080 0.000 0.976 177 T CA -0.226 61.920 62.100 0.078 0.000 0.956 177 T CB 1.037 69.942 68.868 0.063 0.000 1.113 177 T HN 0.556 nan 8.240 nan 0.000 0.554 178 S N 0.072 115.805 115.700 0.055 0.000 2.547 178 S HA -0.056 4.458 4.470 0.073 0.000 0.235 178 S C 0.985 175.624 174.600 0.066 0.000 0.980 178 S CA 0.159 58.390 58.200 0.051 0.000 0.941 178 S CB -0.648 62.563 63.200 0.018 0.000 0.763 178 S HN 0.697 nan 8.310 nan 0.000 0.532 179 N N 0.831 119.583 118.700 0.086 0.000 2.251 179 N HA 0.376 5.160 4.740 0.073 0.000 0.217 179 N C -0.496 175.136 175.510 0.203 0.000 1.124 179 N CA 0.228 53.363 53.050 0.141 0.000 0.843 179 N CB 0.255 38.841 38.487 0.164 0.000 1.024 179 N HN 0.513 nan 8.380 nan 0.000 0.501 180 M N 0.359 120.065 119.600 0.176 0.000 2.518 180 M HA 0.450 4.974 4.480 0.073 0.000 0.300 180 M C -1.270 175.153 176.300 0.204 0.000 1.175 180 M CA -0.984 54.395 55.300 0.132 0.000 0.890 180 M CB 2.472 35.131 32.600 0.098 0.000 1.710 180 M HN -0.041 nan 8.290 nan 0.000 0.453 181 F N -0.821 119.175 119.950 0.078 0.000 2.629 181 F HA 0.845 5.415 4.527 0.072 0.000 0.316 181 F C -1.287 174.562 175.800 0.082 0.000 1.081 181 F CA -1.229 56.813 58.000 0.070 0.000 0.954 181 F CB 0.782 39.824 39.000 0.069 0.000 1.337 181 F HN 0.443 nan 8.300 nan 0.000 0.474 182 c N 1.970 120.718 118.600 0.246 0.000 2.370 182 c HA 0.902 5.516 4.570 0.073 0.000 0.354 182 c C 0.115 174.399 174.090 0.324 0.000 1.218 182 c CA -0.100 56.329 56.329 0.167 0.000 2.154 182 c CB 0.525 43.107 42.510 0.121 0.000 2.391 182 c HN 1.019 nan 8.230 nan 0.000 0.540 183 A N 2.433 125.433 122.820 0.300 0.000 2.599 183 A HA 0.635 4.999 4.320 0.073 0.000 0.281 183 A C -1.513 176.132 177.584 0.101 0.000 1.137 183 A CA -0.321 51.819 52.037 0.172 0.000 0.767 183 A CB 0.262 19.297 19.000 0.058 0.000 1.266 183 A HN 0.797 nan 8.150 nan 0.000 0.420 184 Y N 2.770 123.104 120.300 0.057 0.000 2.342 184 Y HA 0.349 4.942 4.550 0.072 0.000 0.338 184 Y C 1.184 177.100 175.900 0.026 0.000 0.965 184 Y CA -0.557 57.565 58.100 0.037 0.000 1.159 184 Y CB 1.532 40.012 38.460 0.033 0.000 1.157 184 Y HN 0.641 nan 8.280 nan 0.000 0.486 185 L N 2.287 123.583 121.223 0.122 0.000 2.275 185 L HA -0.141 4.243 4.340 0.073 0.000 0.215 185 L C 2.206 179.119 176.870 0.071 0.000 1.119 185 L CA 0.945 55.825 54.840 0.067 0.000 0.790 185 L CB -0.074 42.004 42.059 0.031 0.000 0.919 185 L HN 0.720 nan 8.230 nan 0.000 0.443 186 E N 1.235 121.496 120.200 0.102 0.000 2.478 186 E HA -0.032 4.361 4.350 0.073 0.000 0.198 186 E C 0.803 177.436 176.600 0.055 0.000 1.046 186 E CA 0.826 57.265 56.400 0.066 0.000 0.870 186 E CB -0.145 29.591 29.700 0.060 0.000 0.818 186 E HN 0.301 nan 8.360 nan 0.000 0.527 187 G N 1.651 110.500 108.800 0.080 0.000 3.292 187 G HA2 -0.197 3.806 3.960 0.073 0.000 0.636 187 G HA3 -0.197 3.806 3.960 0.073 0.000 0.636 187 G C -0.757 174.162 174.900 0.031 0.000 1.069 187 G CA -0.135 44.999 45.100 0.057 0.000 0.890 187 G HN 0.236 nan 8.290 nan 0.000 0.427 188 K N 0.363 120.767 120.400 0.007 0.000 6.265 188 K HA 0.035 4.399 4.320 0.073 0.000 0.828 188 K C -0.688 176.012 176.600 0.167 0.000 2.300 188 K CA 1.094 57.395 56.287 0.023 0.000 1.674 188 K CB -0.351 32.033 32.500 -0.193 0.000 2.471 188 K HN 1.033 nan 8.250 nan 0.000 0.229 189 D N 0.255 120.735 120.400 0.132 0.000 2.710 189 D HA 0.305 4.988 4.640 0.073 0.000 0.276 189 D C -0.776 175.597 176.300 0.121 0.000 1.267 189 D CA 0.151 54.241 54.000 0.150 0.000 0.772 189 D CB 1.422 42.291 40.800 0.115 0.000 1.299 189 D HN 0.311 nan 8.370 nan 0.000 0.421 190 S N -0.282 115.507 115.700 0.147 0.000 2.634 190 S HA 0.714 5.228 4.470 0.073 0.000 0.261 190 S C 0.207 174.859 174.600 0.086 0.000 1.271 190 S CA -0.429 57.844 58.200 0.121 0.000 0.985 190 S CB 1.318 64.624 63.200 0.176 0.000 0.968 190 S HN 0.725 nan 8.310 nan 0.000 0.568 191 c N -0.541 118.114 118.600 0.093 0.000 3.293 191 c HA 0.475 5.088 4.570 0.073 0.000 0.362 191 c C -0.920 173.251 174.090 0.136 0.000 1.539 191 c CA -0.589 55.792 56.329 0.088 0.000 1.201 191 c CB 0.928 43.470 42.510 0.054 0.000 1.770 191 c HN 1.116 nan 8.230 nan 0.000 0.440 192 Q N 0.763 120.652 119.800 0.148 0.000 2.304 192 Q HA 0.371 4.754 4.340 0.073 0.000 0.315 192 Q C 1.103 177.297 176.000 0.324 0.000 1.075 192 Q CA 1.978 57.913 55.803 0.219 0.000 0.988 192 Q CB 0.127 28.991 28.738 0.209 0.000 1.146 192 Q HN 1.878 nan 8.270 nan 0.000 0.383 193 G N 3.781 112.781 108.800 0.333 0.000 2.234 193 G HA2 -0.230 3.774 3.960 0.073 0.000 0.235 193 G HA3 -0.230 3.774 3.960 0.073 0.000 0.235 193 G C 0.377 175.516 174.900 0.399 0.000 0.997 193 G CA 0.243 45.584 45.100 0.401 0.000 0.623 193 G HN 0.757 nan 8.290 nan 0.000 0.514 194 D N 1.035 121.609 120.400 0.290 0.000 2.333 194 D HA 0.168 4.851 4.640 0.073 0.000 0.208 194 D C 1.410 177.829 176.300 0.198 0.000 0.984 194 D CA 0.772 54.911 54.000 0.231 0.000 0.873 194 D CB -0.016 40.884 40.800 0.167 0.000 0.935 194 D HN 0.364 nan 8.370 nan 0.000 0.521 195 S N -0.294 115.528 115.700 0.202 0.000 2.715 195 S HA 0.183 4.696 4.470 0.073 0.000 0.318 195 S C 1.591 176.221 174.600 0.051 0.000 1.242 195 S CA 0.982 59.282 58.200 0.168 0.000 1.044 195 S CB 0.530 63.884 63.200 0.257 0.000 0.760 195 S HN 0.518 nan 8.310 nan 0.000 0.501 196 G N 2.355 111.163 108.800 0.014 0.000 2.253 196 G HA2 -0.200 3.804 3.960 0.073 0.000 0.251 196 G HA3 -0.200 3.804 3.960 0.073 0.000 0.251 196 G C 0.445 175.382 174.900 0.062 0.000 0.998 196 G CA 0.095 45.188 45.100 -0.013 0.000 0.621 196 G HN 1.152 nan 8.290 nan 0.000 0.524 197 G N 0.814 109.679 108.800 0.107 0.000 2.621 197 G HA2 0.620 4.624 3.960 0.073 0.000 0.271 197 G HA3 0.620 4.624 3.960 0.073 0.000 0.271 197 G C -2.052 172.931 174.900 0.138 0.000 1.236 197 G CA -0.334 44.841 45.100 0.126 0.000 0.958 197 G HN 0.338 nan 8.290 nan 0.000 0.512 198 P HA 0.271 nan 4.420 nan 0.000 0.279 198 P C -0.702 176.662 177.300 0.107 0.000 1.239 198 P CA -0.282 62.914 63.100 0.161 0.000 0.789 198 P CB 1.657 33.538 31.700 0.303 0.000 0.933 199 V N 4.325 124.280 119.914 0.067 0.000 2.350 199 V HA 0.222 4.386 4.120 0.073 0.000 0.285 199 V C 0.308 176.413 176.094 0.017 0.000 1.014 199 V CA -0.643 61.656 62.300 -0.001 0.000 0.831 199 V CB 1.715 33.489 31.823 -0.081 0.000 1.000 199 V HN 0.275 nan 8.190 nan 0.000 0.433 200 V N 4.279 124.198 119.914 0.008 0.000 2.417 200 V HA 0.482 4.646 4.120 0.073 0.000 0.291 200 V C -0.271 175.806 176.094 -0.028 0.000 1.024 200 V CA -0.298 61.980 62.300 -0.036 0.000 0.861 200 V CB 1.741 33.524 31.823 -0.068 0.000 0.985 200 V HN 0.988 nan 8.190 nan 0.000 0.436 201 c N 3.026 121.597 118.600 -0.049 0.000 2.397 201 c HA 0.480 5.094 4.570 0.073 0.000 0.325 201 c C 0.700 174.761 174.090 -0.047 0.000 1.201 201 c CA -0.885 55.415 56.329 -0.048 0.000 1.377 201 c CB 0.544 43.008 42.510 -0.076 0.000 2.038 201 c HN 1.091 nan 8.230 nan 0.000 0.457 202 S N 0.869 116.551 115.700 -0.031 0.000 3.550 202 S HA -0.104 4.410 4.470 0.073 0.000 0.372 202 S C 1.163 175.743 174.600 -0.034 0.000 0.966 202 S CA 1.244 59.428 58.200 -0.027 0.000 1.229 202 S CB -1.837 61.346 63.200 -0.029 0.000 0.917 202 S HN 2.695 nan 8.310 nan 0.000 0.496 203 G N -1.011 107.765 108.800 -0.041 0.000 2.179 203 G HA2 -0.314 3.690 3.960 0.073 0.000 0.260 203 G HA3 -0.314 3.690 3.960 0.073 0.000 0.260 203 G C 0.055 174.900 174.900 -0.092 0.000 0.977 203 G CA 0.785 45.850 45.100 -0.059 0.000 0.641 203 G HN 0.732 nan 8.290 nan 0.000 0.533 210 Q N 2.060 121.880 119.800 0.033 0.000 2.391 210 Q HA 0.483 4.866 4.340 0.073 0.000 0.211 210 Q C 0.626 176.784 176.000 0.264 0.000 0.908 210 Q CA 0.865 56.709 55.803 0.067 0.000 0.920 210 Q CB 1.577 30.278 28.738 -0.061 0.000 1.056 210 Q HN 0.757 nan 8.270 nan 0.000 0.523 211 G N 0.086 109.057 108.800 0.284 0.000 2.672 211 G HA2 0.670 4.674 3.960 0.073 0.000 0.292 211 G HA3 0.670 4.674 3.960 0.073 0.000 0.292 211 G C -1.316 173.702 174.900 0.198 0.000 1.375 211 G CA -0.575 44.739 45.100 0.355 0.000 0.890 211 G HN 0.015 nan 8.290 nan 0.000 0.476 212 I N 0.604 121.289 120.570 0.190 0.000 2.498 212 I HA 0.259 4.472 4.170 0.073 0.000 0.290 212 I C -0.006 176.253 176.117 0.235 0.000 1.032 212 I CA -1.116 60.282 61.300 0.164 0.000 1.073 212 I CB 2.420 40.474 38.000 0.091 0.000 1.251 212 I HN 0.134 nan 8.210 nan 0.000 0.426 213 V N 5.027 125.097 119.914 0.260 0.000 2.475 213 V HA -0.045 4.119 4.120 0.073 0.000 0.292 213 V C 0.895 177.036 176.094 0.079 0.000 1.003 213 V CA 0.774 63.203 62.300 0.215 0.000 1.120 213 V CB 0.623 32.579 31.823 0.221 0.000 0.937 213 V HN 0.983 nan 8.190 nan 0.000 0.476 214 S N 5.440 121.091 115.700 -0.082 0.000 2.877 214 S HA 0.326 4.839 4.470 0.073 0.000 0.230 214 S C 0.054 174.761 174.600 0.179 0.000 0.999 214 S CA 0.056 58.340 58.200 0.140 0.000 0.866 214 S CB 0.520 63.790 63.200 0.116 0.000 0.819 214 S HN 0.879 nan 8.310 nan 0.000 0.607 215 W N -0.220 120.929 121.300 -0.252 0.000 2.959 215 W HA 0.630 5.333 4.660 0.071 0.000 0.358 215 W C -0.607 175.750 176.519 -0.270 0.000 1.228 215 W CA -0.545 56.661 57.345 -0.232 0.000 1.183 215 W CB 0.348 29.667 29.460 -0.235 0.000 1.467 215 W HN 0.531 nan 8.180 nan 0.000 0.578 216 G N 0.438 109.282 108.800 0.075 0.000 2.506 216 G HA2 0.481 4.484 3.960 0.073 0.000 0.292 216 G HA3 0.481 4.484 3.960 0.073 0.000 0.292 216 G C -1.668 173.379 174.900 0.244 0.000 1.425 216 G CA -0.688 44.367 45.100 -0.075 0.000 0.788 216 G HN 0.532 nan 8.290 nan 0.000 0.490 220 c N 1.124 119.758 118.600 0.058 0.000 3.359 220 c HA 0.794 5.407 4.570 0.073 0.000 0.194 220 c C -0.553 173.566 174.090 0.048 0.000 1.659 220 c CA -0.693 55.668 56.329 0.053 0.000 1.338 220 c CB -0.854 41.681 42.510 0.041 0.000 2.109 220 c HN 0.612 nan 8.230 nan 0.000 0.518 221 Q N 0.085 119.913 119.800 0.048 0.000 2.889 221 Q HA 0.144 4.528 4.340 0.073 0.000 0.262 221 Q C -1.094 174.924 176.000 0.029 0.000 0.966 221 Q CA -0.555 55.269 55.803 0.034 0.000 0.858 221 Q CB 0.876 29.634 28.738 0.034 0.000 1.845 221 Q HN 0.429 nan 8.270 nan 0.000 0.464 222 K N 1.933 122.343 120.400 0.017 0.000 2.484 222 K HA 0.103 4.467 4.320 0.073 0.000 0.280 222 K C 0.272 176.864 176.600 -0.013 0.000 1.013 222 K CA 0.803 57.097 56.287 0.011 0.000 1.029 222 K CB 0.102 32.606 32.500 0.006 0.000 0.902 222 K HN 0.591 nan 8.250 nan 0.000 0.481 223 N N 2.454 121.142 118.700 -0.021 0.000 2.753 223 N HA -0.180 4.604 4.740 0.073 0.000 0.251 223 N C -1.204 174.215 175.510 -0.151 0.000 1.097 223 N CA 0.954 53.962 53.050 -0.070 0.000 0.786 223 N CB -0.484 37.960 38.487 -0.072 0.000 1.137 223 N HN 0.571 nan 8.380 nan 0.000 0.566 224 K N 0.149 120.488 120.400 -0.103 0.000 2.753 224 K HA 0.304 4.668 4.320 0.073 0.000 0.185 224 K C -2.323 174.300 176.600 0.039 0.000 1.071 224 K CA -1.114 55.086 56.287 -0.145 0.000 0.999 224 K CB 2.107 34.592 32.500 -0.024 0.000 1.244 224 K HN 0.128 nan 8.250 nan 0.000 0.594 225 P HA 0.044 nan 4.420 nan 0.000 0.273 225 P C 0.435 177.773 177.300 0.063 0.000 1.250 225 P CA -0.126 63.031 63.100 0.095 0.000 0.793 225 P CB 0.799 32.546 31.700 0.079 0.000 1.011 226 G N -0.418 108.383 108.800 0.002 0.000 2.527 226 G HA2 0.435 4.438 3.960 0.073 0.000 0.248 226 G HA3 0.435 4.438 3.960 0.073 0.000 0.248 226 G C -0.650 173.903 174.900 -0.579 0.000 1.231 226 G CA -0.379 44.548 45.100 -0.287 0.000 0.838 226 G HN 0.355 nan 8.290 nan 0.000 0.570 227 V N 1.439 120.688 119.914 -1.108 0.000 2.628 227 V HA 0.540 4.704 4.120 0.073 0.000 0.306 227 V C -1.093 174.241 176.094 -1.267 0.000 1.045 227 V CA -0.662 60.952 62.300 -1.143 0.000 0.905 227 V CB 1.384 32.193 31.823 -1.691 0.000 0.997 227 V HN 0.656 nan 8.190 nan 0.000 0.436 228 Y N 0.394 120.307 120.300 -0.644 0.000 2.492 228 Y HA 0.466 5.058 4.550 0.070 0.000 0.346 228 Y C 0.620 176.235 175.900 -0.475 0.000 0.997 228 Y CA -0.813 56.907 58.100 -0.635 0.000 1.025 228 Y CB 2.088 39.878 38.460 -1.117 0.000 1.263 228 Y HN 0.565 nan 8.280 nan 0.000 0.454 229 T N 2.915 117.442 114.554 -0.045 0.000 2.888 229 T HA 0.056 4.449 4.350 0.073 0.000 0.301 229 T C 0.073 174.920 174.700 0.245 0.000 1.001 229 T CA -0.409 61.745 62.100 0.090 0.000 1.147 229 T CB 0.185 69.085 68.868 0.052 0.000 0.931 229 T HN 0.384 nan 8.240 nan 0.000 0.541 230 K N 3.857 124.488 120.400 0.384 0.000 2.171 230 K HA 0.208 4.571 4.320 0.073 0.000 0.274 230 K C 0.984 177.842 176.600 0.430 0.000 1.110 230 K CA -0.330 56.257 56.287 0.500 0.000 0.952 230 K CB -0.054 32.690 32.500 0.406 0.000 1.309 230 K HN 0.388 nan 8.250 nan 0.000 0.414 231 V N 3.415 123.559 119.914 0.382 0.000 2.490 231 V HA -0.324 3.840 4.120 0.073 0.000 0.250 231 V C 2.305 178.561 176.094 0.271 0.000 1.061 231 V CA 1.815 64.324 62.300 0.349 0.000 1.064 231 V CB -0.904 31.054 31.823 0.226 0.000 0.670 231 V HN 1.007 nan 8.190 nan 0.000 0.461 232 c N 0.369 119.063 118.600 0.157 0.000 2.409 232 c HA -0.096 4.518 4.570 0.073 0.000 0.288 232 c C 2.190 176.301 174.090 0.036 0.000 1.395 232 c CA 0.652 57.027 56.329 0.076 0.000 1.792 232 c CB -1.709 40.813 42.510 0.020 0.000 1.847 232 c HN 0.572 nan 8.230 nan 0.000 0.534 233 N N -0.244 118.452 118.700 -0.008 0.000 2.467 233 N HA 0.065 4.849 4.740 0.073 0.000 0.184 233 N C 0.594 175.896 175.510 -0.347 0.000 1.106 233 N CA 0.890 53.806 53.050 -0.224 0.000 0.892 233 N CB -0.303 37.925 38.487 -0.431 0.000 0.969 233 N HN 0.763 nan 8.380 nan 0.000 0.454 234 Y N -1.229 119.137 120.300 0.110 0.000 2.557 234 Y HA 0.269 4.863 4.550 0.074 0.000 0.247 234 Y C 1.714 177.746 175.900 0.221 0.000 1.164 234 Y CA -0.240 57.973 58.100 0.188 0.000 1.218 234 Y CB 0.371 38.954 38.460 0.205 0.000 1.210 234 Y HN -0.203 nan 8.280 nan 0.000 0.529 235 V N -0.241 119.804 119.914 0.219 0.000 2.358 235 V HA -0.264 3.900 4.120 0.073 0.000 0.246 235 V C 2.176 178.342 176.094 0.120 0.000 1.047 235 V CA 2.469 64.859 62.300 0.150 0.000 1.035 235 V CB -0.719 31.153 31.823 0.082 0.000 0.658 235 V HN 0.531 nan 8.190 nan 0.000 0.452 236 S N -1.194 114.575 115.700 0.116 0.000 2.406 236 S HA -0.252 4.261 4.470 0.073 0.000 0.228 236 S C 1.639 176.315 174.600 0.125 0.000 1.020 236 S CA 1.246 59.497 58.200 0.085 0.000 0.965 236 S CB -0.789 62.451 63.200 0.066 0.000 0.798 236 S HN 0.741 nan 8.310 nan 0.000 0.488 237 W N 2.404 123.741 121.300 0.062 0.000 2.358 237 W HA 0.060 4.763 4.660 0.071 0.000 0.303 237 W C 1.699 178.232 176.519 0.023 0.000 1.208 237 W CA 0.961 58.350 57.345 0.074 0.000 1.274 237 W CB -0.392 29.194 29.460 0.209 0.000 1.138 237 W HN 0.213 nan 8.180 nan 0.000 0.515 238 I N 0.833 121.441 120.570 0.064 0.000 2.179 238 I HA -0.344 3.870 4.170 0.073 0.000 0.242 238 I C 2.436 178.345 176.117 -0.348 0.000 1.088 238 I CA 1.788 62.954 61.300 -0.223 0.000 1.357 238 I CB -0.607 37.402 38.000 0.014 0.000 1.051 238 I HN -0.079 nan 8.210 nan 0.000 0.409 239 K N 0.352 120.638 120.400 -0.190 0.000 2.032 239 K HA -0.230 4.134 4.320 0.073 0.000 0.209 239 K C 2.177 178.633 176.600 -0.240 0.000 1.048 239 K CA 1.540 57.708 56.287 -0.198 0.000 0.927 239 K CB -0.168 32.272 32.500 -0.100 0.000 0.712 239 K HN 0.380 nan 8.250 nan 0.000 0.441 240 Q N -0.292 119.378 119.800 -0.217 0.000 2.119 240 Q HA -0.098 4.286 4.340 0.073 0.000 0.201 240 Q C 2.025 177.841 176.000 -0.307 0.000 0.972 240 Q CA 1.580 57.260 55.803 -0.205 0.000 0.847 240 Q CB 0.010 28.669 28.738 -0.131 0.000 0.903 240 Q HN 0.295 nan 8.270 nan 0.000 0.433 241 T N 1.181 115.427 114.554 -0.513 0.000 2.737 241 T HA -0.081 4.312 4.350 0.073 0.000 0.265 241 T C 1.858 176.233 174.700 -0.542 0.000 1.038 241 T CA 0.888 62.632 62.100 -0.593 0.000 1.144 241 T CB -0.131 68.120 68.868 -1.028 0.000 0.866 241 T HN 0.194 nan 8.240 nan 0.000 0.434 242 I N 1.345 121.489 120.570 -0.709 0.000 2.286 242 I HA -0.148 4.066 4.170 0.073 0.000 0.248 242 I C 2.832 178.729 176.117 -0.368 0.000 1.115 242 I CA 0.971 61.755 61.300 -0.860 0.000 1.392 242 I CB -0.391 36.983 38.000 -1.042 0.000 1.065 242 I HN 0.189 nan 8.210 nan 0.000 0.418 243 A N 0.345 123.005 122.820 -0.266 0.000 2.067 243 A HA -0.140 4.224 4.320 0.073 0.000 0.219 243 A C 2.200 179.735 177.584 -0.082 0.000 1.158 243 A CA 1.754 53.709 52.037 -0.135 0.000 0.661 243 A CB -0.483 18.448 19.000 -0.115 0.000 0.801 243 A HN 0.514 nan 8.150 nan 0.000 0.452 244 S N -1.000 114.640 115.700 -0.100 0.000 2.557 244 S HA 0.244 4.758 4.470 0.073 0.000 0.223 244 S C 0.386 174.991 174.600 0.007 0.000 0.969 244 S CA -0.651 57.521 58.200 -0.045 0.000 0.927 244 S CB -0.055 63.109 63.200 -0.061 0.000 0.806 244 S HN 0.488 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.738 118.700 0.064 0.000 1.763 245 N HA 0.000 4.784 4.740 0.073 0.000 0.220 245 N CA 0.000 53.160 53.050 0.184 0.000 0.885 245 N CB 0.000 38.669 38.487 0.304 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667