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 2ptc_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 0.000 176.102 176.117 -0.026 0.000 1.063 16 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 16 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 17 V N 4.549 124.460 119.914 -0.005 0.000 2.432 17 V HA 0.649 4.769 4.120 0.000 0.000 0.275 17 V C 1.224 177.319 176.094 0.002 0.000 1.043 17 V CA 0.789 63.084 62.300 -0.008 0.000 0.925 17 V CB 0.970 32.794 31.823 0.000 0.000 0.985 17 V HN 1.163 nan 8.190 nan 0.000 0.466 18 G N 3.507 112.303 108.800 -0.006 0.000 2.157 18 G HA2 -0.145 3.815 3.960 0.000 0.000 0.248 18 G HA3 -0.145 3.815 3.960 0.000 0.000 0.248 18 G C 0.494 175.408 174.900 0.023 0.000 0.979 18 G CA 0.084 45.183 45.100 -0.003 0.000 0.650 18 G HN 1.262 nan 8.290 nan 0.000 0.529 19 G N -0.566 108.242 108.800 0.015 0.000 2.574 19 G HA2 0.811 4.772 3.960 0.000 0.000 0.248 19 G HA3 0.811 4.772 3.960 0.000 0.000 0.248 19 G C -0.192 174.767 174.900 0.098 0.000 1.422 19 G CA -0.287 44.829 45.100 0.027 0.000 1.051 19 G HN 1.335 nan 8.290 nan 0.000 0.560 20 Y N -3.531 116.749 120.300 -0.034 0.000 2.638 20 Y HA 0.683 5.233 4.550 0.000 0.000 0.339 20 Y C -0.224 175.651 175.900 -0.042 0.000 1.084 20 Y CA -1.315 56.766 58.100 -0.033 0.000 1.068 20 Y CB 0.752 39.196 38.460 -0.026 0.000 1.294 20 Y HN 0.383 nan 8.280 nan 0.000 0.480 21 T N 1.490 116.046 114.554 0.002 0.000 2.752 21 T HA 0.104 4.454 4.350 0.000 0.000 0.295 21 T C 0.733 175.399 174.700 -0.057 0.000 0.923 21 T CA -0.372 61.688 62.100 -0.066 0.000 1.112 21 T CB 0.328 69.207 68.868 0.018 0.000 0.884 21 T HN 0.903 nan 8.240 nan 0.000 0.525 22 c N 2.798 121.284 118.600 -0.191 0.000 2.413 22 c HA 0.303 4.873 4.570 0.000 0.000 0.277 22 c C 1.721 175.811 174.090 -0.001 0.000 1.265 22 c CA 0.439 56.687 56.329 -0.135 0.000 1.752 22 c CB -1.686 40.703 42.510 -0.201 0.000 1.998 22 c HN 1.249 nan 8.230 nan 0.000 0.489 23 G N -0.690 108.104 108.800 -0.010 0.000 2.697 23 G HA2 0.396 4.356 3.960 0.000 0.000 0.686 23 G HA3 0.396 4.356 3.960 0.000 0.000 0.686 23 G C -0.501 174.403 174.900 0.006 0.000 1.179 23 G CA -0.494 44.617 45.100 0.018 0.000 0.765 23 G HN 1.022 nan 8.290 nan 0.000 0.649 24 A N 1.754 124.587 122.820 0.021 0.000 2.520 24 A HA 0.559 4.879 4.320 0.000 0.000 0.245 24 A C 1.443 179.039 177.584 0.021 0.000 1.072 24 A CA 0.983 53.038 52.037 0.029 0.000 0.761 24 A CB -0.074 18.950 19.000 0.039 0.000 1.004 24 A HN 2.054 nan 8.150 nan 0.000 0.499 25 N N 0.469 119.183 118.700 0.022 0.000 2.713 25 N HA -0.198 4.542 4.740 0.000 0.000 0.251 25 N C 0.961 176.465 175.510 -0.010 0.000 1.117 25 N CA 1.861 54.919 53.050 0.013 0.000 0.770 25 N CB -1.701 36.802 38.487 0.027 0.000 1.137 25 N HN 1.087 nan 8.380 nan 0.000 0.566 26 T N -4.069 110.470 114.554 -0.025 0.000 3.100 26 T HA 0.217 4.567 4.350 0.000 0.000 0.253 26 T C 0.725 175.384 174.700 -0.069 0.000 1.118 26 T CA 0.367 62.454 62.100 -0.022 0.000 1.058 26 T CB 0.303 69.172 68.868 0.001 0.000 0.953 26 T HN 0.005 nan 8.240 nan 0.000 0.515 27 V N 3.663 123.476 119.914 -0.167 0.000 2.233 27 V HA 0.314 4.434 4.120 0.000 0.000 0.261 27 V C -1.708 174.087 176.094 -0.499 0.000 1.076 27 V CA -1.606 60.452 62.300 -0.404 0.000 1.001 27 V CB 0.961 32.506 31.823 -0.464 0.000 1.206 27 V HN 0.215 nan 8.190 nan 0.000 0.468 28 P HA -0.115 nan 4.420 nan 0.000 0.228 28 P C 0.835 178.105 177.300 -0.050 0.000 1.151 28 P CA 1.106 64.159 63.100 -0.078 0.000 0.770 28 P CB -0.056 31.679 31.700 0.057 0.000 0.786 29 Y N -2.145 118.182 120.300 0.046 0.000 2.458 29 Y HA 0.480 5.030 4.550 0.000 0.000 0.256 29 Y C 0.865 176.801 175.900 0.061 0.000 1.159 29 Y CA -1.272 56.861 58.100 0.054 0.000 1.261 29 Y CB -1.054 37.434 38.460 0.045 0.000 1.119 29 Y HN -0.189 nan 8.280 nan 0.000 0.524 30 Q N 2.888 122.514 119.800 -0.290 0.000 2.296 30 Q HA 0.439 4.779 4.340 0.000 0.000 0.262 30 Q C -0.513 175.553 176.000 0.111 0.000 0.981 30 Q CA -0.521 55.229 55.803 -0.090 0.000 0.905 30 Q CB 1.340 29.934 28.738 -0.240 0.000 1.186 30 Q HN 0.371 nan 8.270 nan 0.000 0.399 31 V N 1.200 121.218 119.914 0.173 0.000 2.815 31 V HA 0.806 4.926 4.120 0.000 0.000 0.314 31 V C -0.618 175.643 176.094 0.278 0.000 1.064 31 V CA -0.735 61.682 62.300 0.196 0.000 0.952 31 V CB 2.030 33.913 31.823 0.099 0.000 1.020 31 V HN 0.742 nan 8.190 nan 0.000 0.439 32 S N 3.596 119.387 115.700 0.151 0.000 2.489 32 S HA 0.690 5.161 4.470 0.000 0.000 0.291 32 S C -0.581 173.900 174.600 -0.198 0.000 1.151 32 S CA -0.753 57.456 58.200 0.015 0.000 1.082 32 S CB 0.521 63.593 63.200 -0.214 0.000 1.019 32 S HN 0.775 nan 8.310 nan 0.000 0.492 33 L N 5.429 126.395 121.223 -0.429 0.000 2.257 33 L HA 0.494 4.835 4.340 0.000 0.000 0.290 33 L C 0.634 177.132 176.870 -0.621 0.000 1.044 33 L CA -0.624 53.871 54.840 -0.574 0.000 0.810 33 L CB 0.849 42.370 42.059 -0.896 0.000 1.193 33 L HN 0.666 nan 8.230 nan 0.000 0.425 38 G N 0.822 109.491 108.800 -0.218 0.000 2.238 38 G HA2 -0.110 3.850 3.960 0.000 0.000 0.217 38 G HA3 -0.110 3.850 3.960 0.000 0.000 0.217 38 G C -0.259 174.689 174.900 0.080 0.000 0.996 38 G CA 0.527 45.600 45.100 -0.045 0.000 0.632 38 G HN 1.751 nan 8.290 nan 0.000 0.503 39 Y N -2.211 118.068 120.300 -0.036 0.000 2.702 39 Y HA 0.702 5.252 4.550 0.000 0.000 0.336 39 Y C -0.432 175.487 175.900 0.031 0.000 1.203 39 Y CA -1.384 56.702 58.100 -0.023 0.000 1.072 39 Y CB 0.174 38.618 38.460 -0.026 0.000 1.327 39 Y HN 0.392 nan 8.280 nan 0.000 0.456 40 H N 2.551 121.632 119.070 0.019 0.000 3.082 40 H HA 0.243 4.799 4.556 0.000 0.000 0.275 40 H C 0.037 175.422 175.328 0.094 0.000 1.032 40 H CA 0.452 56.457 56.048 -0.072 0.000 1.477 40 H CB 0.326 30.002 29.762 -0.143 0.000 1.520 40 H HN 0.649 nan 8.280 nan 0.000 0.521 41 F N 1.664 121.309 119.950 -0.509 0.000 2.712 41 F HA 0.411 4.939 4.527 0.001 0.000 0.297 41 F C -0.264 175.369 175.800 -0.278 0.000 1.114 41 F CA -0.629 57.226 58.000 -0.243 0.000 1.305 41 F CB 0.135 38.992 39.000 -0.237 0.000 1.086 41 F HN 0.397 nan 8.300 nan 0.000 0.599 42 c N 0.460 118.345 118.600 -1.192 0.000 3.311 42 c HA 0.772 5.342 4.570 0.000 0.000 0.325 42 c C 0.598 174.352 174.090 -0.560 0.000 1.352 42 c CA -0.579 55.309 56.329 -0.736 0.000 1.308 42 c CB 1.173 43.244 42.510 -0.732 0.000 1.619 42 c HN 0.662 nan 8.230 nan 0.000 0.469 43 G N -0.267 108.447 108.800 -0.143 0.000 2.552 43 G HA2 0.831 4.791 3.960 0.000 0.000 0.318 43 G HA3 0.831 4.791 3.960 0.000 0.000 0.318 43 G C -0.393 174.492 174.900 -0.024 0.000 1.240 43 G CA 0.119 45.248 45.100 0.048 0.000 1.002 43 G HN 1.454 nan 8.290 nan 0.000 0.493 44 G N -1.697 107.135 108.800 0.053 0.000 2.523 44 G HA2 0.517 4.477 3.960 0.000 0.000 0.291 44 G HA3 0.517 4.477 3.960 0.000 0.000 0.291 44 G C -1.307 173.664 174.900 0.118 0.000 1.450 44 G CA -0.344 44.792 45.100 0.060 0.000 0.790 44 G HN 0.859 nan 8.290 nan 0.000 0.496 45 S N -0.497 115.287 115.700 0.139 0.000 2.502 45 S HA 0.531 5.001 4.470 0.000 0.000 0.304 45 S C -0.704 174.002 174.600 0.177 0.000 1.097 45 S CA -0.539 57.782 58.200 0.202 0.000 1.045 45 S CB 1.749 65.077 63.200 0.214 0.000 1.019 45 S HN 0.725 nan 8.310 nan 0.000 0.481 46 L N 4.983 126.328 121.223 0.204 0.000 2.325 46 L HA 0.414 4.754 4.340 0.000 0.000 0.284 46 L C 0.718 177.680 176.870 0.153 0.000 1.089 46 L CA 0.120 55.061 54.840 0.169 0.000 0.836 46 L CB -0.022 42.136 42.059 0.165 0.000 1.184 46 L HN 0.833 nan 8.230 nan 0.000 0.444 47 I N 2.252 122.907 120.570 0.143 0.000 3.265 47 I HA 0.234 4.404 4.170 0.000 0.000 0.282 47 I C 0.489 176.666 176.117 0.099 0.000 1.207 47 I CA 0.151 61.515 61.300 0.107 0.000 1.449 47 I CB -0.111 37.942 38.000 0.088 0.000 1.121 47 I HN 0.715 nan 8.210 nan 0.000 0.442 48 N N 0.543 119.330 118.700 0.144 0.000 3.439 48 N HA 0.077 4.818 4.740 0.000 0.000 0.313 48 N C 0.423 176.018 175.510 0.141 0.000 1.598 48 N CA 0.140 53.267 53.050 0.128 0.000 0.830 48 N CB 0.808 39.368 38.487 0.122 0.000 1.849 48 N HN -0.002 nan 8.380 nan 0.000 0.598 49 S N -1.147 114.624 115.700 0.119 0.000 2.474 49 S HA -0.125 4.345 4.470 0.000 0.000 0.235 49 S C 1.022 175.665 174.600 0.071 0.000 0.997 49 S CA 1.042 59.295 58.200 0.088 0.000 0.949 49 S CB -0.384 62.855 63.200 0.066 0.000 0.766 49 S HN 0.603 nan 8.310 nan 0.000 0.517 50 Q N -1.204 118.660 119.800 0.107 0.000 2.164 50 Q HA 0.279 4.619 4.340 0.000 0.000 0.226 50 Q C -1.268 174.631 176.000 -0.167 0.000 0.813 50 Q CA -0.261 55.518 55.803 -0.040 0.000 0.978 50 Q CB 0.664 29.343 28.738 -0.098 0.000 1.149 50 Q HN 0.612 nan 8.270 nan 0.000 0.489 51 W N 0.515 121.823 121.300 0.012 0.000 2.739 51 W HA 0.535 5.195 4.660 0.000 0.000 0.331 51 W C -0.768 175.765 176.519 0.023 0.000 1.049 51 W CA -0.587 56.763 57.345 0.008 0.000 1.234 51 W CB 1.449 30.903 29.460 -0.009 0.000 1.404 51 W HN -0.334 nan 8.180 nan 0.000 0.477 52 V N 4.200 124.267 119.914 0.255 0.000 2.555 52 V HA 0.523 4.644 4.120 0.000 0.000 0.302 52 V C -0.720 175.491 176.094 0.195 0.000 1.038 52 V CA -1.146 61.258 62.300 0.174 0.000 0.887 52 V CB 1.828 33.705 31.823 0.090 0.000 0.991 52 V HN 0.316 nan 8.190 nan 0.000 0.434 53 V N 4.404 124.414 119.914 0.159 0.000 2.547 53 V HA 0.878 4.998 4.120 0.000 0.000 0.299 53 V C 0.011 176.164 176.094 0.098 0.000 1.040 53 V CA 0.531 62.917 62.300 0.144 0.000 0.913 53 V CB 2.007 33.914 31.823 0.140 0.000 0.992 53 V HN 1.044 nan 8.190 nan 0.000 0.449 54 S N 4.000 119.742 115.700 0.070 0.000 2.929 54 S HA 0.865 5.336 4.470 0.000 0.000 0.311 54 S C -0.581 173.998 174.600 -0.035 0.000 1.213 54 S CA 0.007 58.213 58.200 0.009 0.000 0.908 54 S CB 1.415 64.599 63.200 -0.028 0.000 1.287 54 S HN 1.501 nan 8.310 nan 0.000 0.594 55 A N 0.527 123.272 122.820 -0.125 0.000 2.304 55 A HA 0.767 5.087 4.320 0.000 0.000 0.301 55 A C 1.140 178.556 177.584 -0.280 0.000 1.132 55 A CA 0.164 52.065 52.037 -0.226 0.000 0.819 55 A CB 0.499 19.219 19.000 -0.467 0.000 1.094 55 A HN 1.353 nan 8.150 nan 0.000 0.492 56 A N 0.936 123.543 122.820 -0.355 0.000 1.972 56 A HA -0.144 4.177 4.320 0.000 0.000 0.219 56 A C 1.703 179.023 177.584 -0.440 0.000 1.169 56 A CA 1.774 53.488 52.037 -0.537 0.000 0.635 56 A CB -0.920 17.346 19.000 -1.223 0.000 0.810 56 A HN 1.053 nan 8.150 nan 0.000 0.446 57 H N -2.425 116.488 119.070 -0.263 0.000 2.555 57 H HA 0.038 4.594 4.556 0.000 0.000 0.269 57 H C 1.347 176.721 175.328 0.076 0.000 0.988 57 H CA 1.066 57.103 56.048 -0.018 0.000 1.178 57 H CB -0.744 29.079 29.762 0.103 0.000 1.373 57 H HN 0.388 nan 8.280 nan 0.000 0.588 58 c N 1.111 119.556 118.600 -0.258 0.000 2.576 58 c HA 0.054 4.624 4.570 0.000 0.000 0.267 58 c C 0.889 175.062 174.090 0.138 0.000 1.364 58 c CA -0.585 55.750 56.329 0.011 0.000 1.723 58 c CB -2.392 40.048 42.510 -0.117 0.000 1.778 58 c HN 0.549 nan 8.230 nan 0.000 0.572 59 Y N 3.354 123.649 120.300 -0.008 0.000 2.745 59 Y HA 0.151 4.701 4.550 0.000 0.000 0.335 59 Y C 0.511 176.405 175.900 -0.010 0.000 1.212 59 Y CA 1.031 59.135 58.100 0.006 0.000 1.535 59 Y CB -0.093 38.353 38.460 -0.022 0.000 1.220 59 Y HN 0.299 nan 8.280 nan 0.000 0.531 60 K N 3.795 123.684 120.400 -0.853 0.000 2.444 60 K HA 0.474 4.795 4.320 0.000 0.000 0.252 60 K C -0.610 175.508 176.600 -0.804 0.000 0.993 60 K CA -1.020 54.779 56.287 -0.814 0.000 0.847 60 K CB 1.804 33.896 32.500 -0.679 0.000 1.340 60 K HN 0.638 nan 8.250 nan 0.000 0.446 61 S N -0.954 114.448 115.700 -0.497 0.000 2.669 61 S HA 0.457 4.927 4.470 0.000 0.000 0.270 61 S C 0.808 175.280 174.600 -0.212 0.000 1.225 61 S CA -0.074 57.970 58.200 -0.260 0.000 0.991 61 S CB 0.920 64.034 63.200 -0.144 0.000 0.987 61 S HN 0.921 nan 8.310 nan 0.000 0.552 62 G N 0.376 109.096 108.800 -0.133 0.000 2.366 62 G HA2 -0.230 3.730 3.960 0.000 0.000 0.299 62 G HA3 -0.230 3.730 3.960 0.000 0.000 0.299 62 G C -0.120 174.705 174.900 -0.124 0.000 1.020 62 G CA 0.217 45.247 45.100 -0.117 0.000 1.026 62 G HN 0.758 nan 8.290 nan 0.000 0.512 63 I N -0.266 120.246 120.570 -0.098 0.000 2.529 63 I HA 0.227 4.397 4.170 0.000 0.000 0.284 63 I C 0.757 176.835 176.117 -0.064 0.000 1.082 63 I CA -0.028 61.243 61.300 -0.049 0.000 1.406 63 I CB 1.278 39.280 38.000 0.003 0.000 1.405 63 I HN 0.375 nan 8.210 nan 0.000 0.548 64 Q N 5.456 125.207 119.800 -0.082 0.000 2.282 64 Q HA 0.486 4.827 4.340 0.000 0.000 0.260 64 Q C -1.494 174.429 176.000 -0.129 0.000 0.964 64 Q CA -0.727 55.012 55.803 -0.106 0.000 0.880 64 Q CB 2.014 30.662 28.738 -0.150 0.000 1.286 64 Q HN 0.496 nan 8.270 nan 0.000 0.445 65 V N 4.656 124.512 119.914 -0.096 0.000 2.439 65 V HA 0.439 4.559 4.120 0.000 0.000 0.282 65 V C -0.223 175.826 176.094 -0.075 0.000 1.039 65 V CA -0.456 61.791 62.300 -0.089 0.000 0.913 65 V CB 1.350 33.147 31.823 -0.044 0.000 0.983 65 V HN 0.764 nan 8.190 nan 0.000 0.460 66 R N 5.025 125.463 120.500 -0.102 0.000 2.343 66 R HA 0.665 5.006 4.340 0.000 0.000 0.320 66 R C -1.287 175.050 176.300 0.063 0.000 0.956 66 R CA -0.626 55.459 56.100 -0.025 0.000 0.836 66 R CB 1.409 31.579 30.300 -0.217 0.000 1.151 66 R HN 0.476 nan 8.270 nan 0.000 0.450 70 E N 0.421 120.718 120.200 0.162 0.000 2.331 70 E HA 0.367 4.717 4.350 0.000 0.000 0.272 70 E C 0.120 176.904 176.600 0.305 0.000 1.036 70 E CA -0.159 56.347 56.400 0.177 0.000 0.864 70 E CB 2.579 32.294 29.700 0.025 0.000 1.035 70 E HN 0.235 nan 8.360 nan 0.000 0.408 71 D N 0.874 121.426 120.400 0.253 0.000 3.137 71 D HA -0.072 4.568 4.640 0.000 0.000 0.236 71 D C -0.047 176.452 176.300 0.330 0.000 1.557 71 D CA -0.117 54.061 54.000 0.297 0.000 1.305 71 D CB 0.207 41.097 40.800 0.150 0.000 1.065 71 D HN 0.216 nan 8.370 nan 0.000 0.290 72 N N 0.978 119.774 118.700 0.159 0.000 2.399 72 N HA 0.075 4.815 4.740 0.000 0.000 0.259 72 N C 0.965 176.460 175.510 -0.025 0.000 1.160 72 N CA 0.002 53.104 53.050 0.087 0.000 0.946 72 N CB 0.348 38.870 38.487 0.058 0.000 1.156 72 N HN 0.431 nan 8.380 nan 0.000 0.489 73 I N 0.164 120.629 120.570 -0.175 0.000 3.428 73 I HA 0.109 4.280 4.170 0.000 0.000 0.286 73 I C 0.833 176.842 176.117 -0.179 0.000 1.287 73 I CA 0.391 61.475 61.300 -0.360 0.000 1.396 73 I CB -0.051 37.467 38.000 -0.802 0.000 1.062 73 I HN 0.206 nan 8.210 nan 0.000 0.471 74 N N 1.101 119.748 118.700 -0.089 0.000 2.325 74 N HA 0.156 4.896 4.740 0.000 0.000 0.182 74 N C 0.300 175.809 175.510 -0.001 0.000 1.088 74 N CA 0.621 53.648 53.050 -0.038 0.000 0.879 74 N CB 1.573 40.050 38.487 -0.017 0.000 0.983 74 N HN 0.419 nan 8.380 nan 0.000 0.471 75 V N -1.838 118.082 119.914 0.011 0.000 3.007 75 V HA 0.520 4.640 4.120 0.000 0.000 0.311 75 V C -0.499 175.619 176.094 0.040 0.000 1.120 75 V CA -0.790 61.526 62.300 0.027 0.000 0.980 75 V CB 2.342 34.178 31.823 0.022 0.000 1.033 75 V HN -0.293 nan 8.190 nan 0.000 0.429 76 V N 4.095 124.031 119.914 0.037 0.000 2.389 76 V HA 0.362 4.482 4.120 0.000 0.000 0.264 76 V C 1.024 177.119 176.094 0.002 0.000 1.049 76 V CA 0.201 62.514 62.300 0.022 0.000 0.932 76 V CB 0.434 32.256 31.823 -0.002 0.000 1.011 76 V HN 1.073 nan 8.190 nan 0.000 0.475 77 E N 3.630 123.834 120.200 0.007 0.000 2.472 77 E HA 0.209 4.560 4.350 0.000 0.000 0.196 77 E C 1.641 178.237 176.600 -0.007 0.000 1.033 77 E CA 0.576 56.981 56.400 0.007 0.000 0.886 77 E CB 0.572 30.287 29.700 0.026 0.000 0.944 77 E HN 1.040 nan 8.360 nan 0.000 0.492 78 G N 1.859 110.641 108.800 -0.030 0.000 2.157 78 G HA2 -0.300 3.660 3.960 0.000 0.000 0.239 78 G HA3 -0.300 3.660 3.960 0.000 0.000 0.239 78 G C 0.550 175.428 174.900 -0.036 0.000 0.982 78 G CA 0.392 45.467 45.100 -0.043 0.000 0.650 78 G HN 0.329 nan 8.290 nan 0.000 0.527 79 N N -0.257 118.430 118.700 -0.021 0.000 2.184 79 N HA 0.239 4.979 4.740 0.000 0.000 0.206 79 N C 0.259 175.768 175.510 -0.001 0.000 1.151 79 N CA -0.172 52.875 53.050 -0.004 0.000 0.878 79 N CB 0.511 39.010 38.487 0.020 0.000 1.014 79 N HN 0.484 nan 8.380 nan 0.000 0.512 80 E N 0.950 121.133 120.200 -0.028 0.000 2.373 80 E HA 0.189 4.540 4.350 0.000 0.000 0.263 80 E C -0.561 176.004 176.600 -0.060 0.000 1.073 80 E CA 0.249 56.643 56.400 -0.009 0.000 0.894 80 E CB 0.827 30.527 29.700 0.000 0.000 1.008 80 E HN 0.094 nan 8.360 nan 0.000 0.420 81 Q N 1.748 121.580 119.800 0.054 0.000 2.303 81 Q HA 0.346 4.687 4.340 0.000 0.000 0.267 81 Q C -1.023 175.125 176.000 0.246 0.000 1.011 81 Q CA -0.180 55.654 55.803 0.052 0.000 0.740 81 Q CB 1.426 30.192 28.738 0.046 0.000 1.250 81 Q HN 0.499 nan 8.270 nan 0.000 0.458 82 F N 4.358 124.292 119.950 -0.027 0.000 2.350 82 F HA 0.480 5.007 4.527 0.001 0.000 0.365 82 F C 0.141 175.920 175.800 -0.035 0.000 1.122 82 F CA -0.828 57.151 58.000 -0.035 0.000 1.139 82 F CB 0.725 39.702 39.000 -0.038 0.000 1.220 82 F HN 0.290 nan 8.300 nan 0.000 0.499 83 I N 2.387 123.035 120.570 0.130 0.000 2.465 83 I HA 0.251 4.421 4.170 0.000 0.000 0.291 83 I C -0.176 175.942 176.117 0.001 0.000 1.014 83 I CA -0.668 60.660 61.300 0.047 0.000 1.093 83 I CB 2.042 40.053 38.000 0.018 0.000 1.267 83 I HN 0.373 nan 8.210 nan 0.000 0.431 84 S N 3.551 119.243 115.700 -0.013 0.000 2.592 84 S HA 0.502 4.972 4.470 0.000 0.000 0.271 84 S C 0.269 174.833 174.600 -0.060 0.000 1.326 84 S CA -0.731 57.447 58.200 -0.038 0.000 1.024 84 S CB 1.347 64.528 63.200 -0.032 0.000 0.921 84 S HN 0.724 nan 8.310 nan 0.000 0.527 85 A N 1.610 124.391 122.820 -0.066 0.000 2.362 85 A HA 0.450 4.771 4.320 0.000 0.000 0.276 85 A C 1.190 178.723 177.584 -0.085 0.000 1.153 85 A CA -0.563 51.422 52.037 -0.086 0.000 0.813 85 A CB 0.094 19.059 19.000 -0.058 0.000 1.081 85 A HN 0.845 nan 8.150 nan 0.000 0.507 86 S N 2.108 117.734 115.700 -0.123 0.000 2.425 86 S HA 0.122 4.592 4.470 0.000 0.000 0.225 86 S C 0.638 175.191 174.600 -0.078 0.000 1.024 86 S CA 0.669 58.809 58.200 -0.100 0.000 0.951 86 S CB -0.052 63.077 63.200 -0.118 0.000 0.796 86 S HN 0.694 nan 8.310 nan 0.000 0.498 87 K N 0.285 120.621 120.400 -0.107 0.000 2.508 87 K HA 0.632 4.952 4.320 0.000 0.000 0.260 87 K C -1.607 174.990 176.600 -0.005 0.000 0.949 87 K CA -0.449 55.812 56.287 -0.043 0.000 0.834 87 K CB 2.353 34.817 32.500 -0.059 0.000 1.365 87 K HN -0.046 nan 8.250 nan 0.000 0.437 88 S N 1.850 117.606 115.700 0.093 0.000 2.779 88 S HA 0.465 4.935 4.470 0.000 0.000 0.293 88 S C -0.805 173.878 174.600 0.138 0.000 1.150 88 S CA -0.650 57.652 58.200 0.170 0.000 1.057 88 S CB 0.381 63.785 63.200 0.341 0.000 1.021 88 S HN 0.393 nan 8.310 nan 0.000 0.485 89 I N 3.245 123.916 120.570 0.168 0.000 2.359 89 I HA 0.355 4.525 4.170 0.000 0.000 0.284 89 I C -0.337 175.893 176.117 0.189 0.000 1.018 89 I CA -0.784 60.609 61.300 0.154 0.000 1.173 89 I CB 1.315 39.432 38.000 0.195 0.000 1.326 89 I HN 0.235 nan 8.210 nan 0.000 0.462 90 V N 5.231 125.185 119.914 0.068 0.000 2.607 90 V HA 0.105 4.225 4.120 0.000 0.000 0.289 90 V C 0.538 176.715 176.094 0.138 0.000 1.053 90 V CA -0.500 61.828 62.300 0.046 0.000 0.996 90 V CB 1.131 32.883 31.823 -0.118 0.000 0.995 90 V HN 0.596 nan 8.190 nan 0.000 0.476 91 H N 7.536 126.601 119.070 -0.008 0.000 2.886 91 H HA 0.124 4.680 4.556 0.000 0.000 0.329 91 H C -1.733 173.561 175.328 -0.056 0.000 1.044 91 H CA -1.705 54.239 56.048 -0.173 0.000 1.456 91 H CB 1.753 31.163 29.762 -0.588 0.000 1.464 91 H HN 0.360 nan 8.280 nan 0.000 0.573 92 P HA -0.104 nan 4.420 nan 0.000 0.218 92 P C 0.626 177.956 177.300 0.050 0.000 1.146 92 P CA 1.112 64.155 63.100 -0.095 0.000 0.813 92 P CB 0.353 31.958 31.700 -0.158 0.000 0.778 93 S N -2.138 113.701 115.700 0.233 0.000 2.574 93 S HA 0.101 4.572 4.470 0.000 0.000 0.242 93 S C 0.128 174.855 174.600 0.211 0.000 0.982 93 S CA -0.642 57.693 58.200 0.225 0.000 0.977 93 S CB -1.007 62.329 63.200 0.226 0.000 0.814 93 S HN 0.180 nan 8.310 nan 0.000 0.464 94 Y N 3.718 124.089 120.300 0.118 0.000 2.729 94 Y HA 0.041 4.591 4.550 0.001 0.000 0.331 94 Y C 0.411 176.314 175.900 0.004 0.000 1.208 94 Y CA 0.144 58.258 58.100 0.024 0.000 1.521 94 Y CB 0.215 38.690 38.460 0.025 0.000 1.233 94 Y HN 0.132 nan 8.280 nan 0.000 0.539 95 N N 4.170 122.534 118.700 -0.560 0.000 2.437 95 N HA 0.014 4.754 4.740 0.000 0.000 0.259 95 N C 0.364 175.364 175.510 -0.851 0.000 0.983 95 N CA 0.294 53.012 53.050 -0.554 0.000 0.937 95 N CB 1.468 39.787 38.487 -0.280 0.000 1.122 95 N HN 0.838 nan 8.380 nan 0.000 0.499 96 S N 2.966 118.226 115.700 -0.734 0.000 2.522 96 S HA 0.029 4.499 4.470 0.000 0.000 0.227 96 S C 1.133 175.554 174.600 -0.298 0.000 0.986 96 S CA 0.290 58.157 58.200 -0.554 0.000 0.929 96 S CB 0.067 63.134 63.200 -0.222 0.000 0.769 96 S HN 0.550 nan 8.310 nan 0.000 0.529 97 N N 1.686 120.222 118.700 -0.274 0.000 2.220 97 N HA -0.040 4.700 4.740 0.000 0.000 0.182 97 N C 1.824 177.175 175.510 -0.265 0.000 1.023 97 N CA 1.969 54.888 53.050 -0.219 0.000 0.856 97 N CB -0.245 38.144 38.487 -0.164 0.000 0.997 97 N HN 0.773 nan 8.380 nan 0.000 0.429 98 T N -1.290 113.101 114.554 -0.272 0.000 3.044 98 T HA 0.234 4.584 4.350 0.000 0.000 0.250 98 T C 1.109 175.621 174.700 -0.313 0.000 1.081 98 T CA -0.012 61.925 62.100 -0.271 0.000 1.040 98 T CB 0.109 68.871 68.868 -0.177 0.000 0.962 98 T HN 0.241 nan 8.240 nan 0.000 0.506 99 L N 0.064 121.107 121.223 -0.300 0.000 4.496 99 L HA -0.180 4.160 4.340 0.000 0.000 0.419 99 L C 0.320 177.187 176.870 -0.005 0.000 1.139 99 L CA 0.253 54.996 54.840 -0.162 0.000 0.975 99 L CB -2.796 39.055 42.059 -0.347 0.000 2.099 99 L HN 0.536 nan 8.230 nan 0.000 0.818 100 N N 1.868 120.528 118.700 -0.066 0.000 2.513 100 N HA 0.070 4.811 4.740 0.000 0.000 0.268 100 N C 0.476 176.021 175.510 0.058 0.000 1.180 100 N CA 0.156 53.213 53.050 0.011 0.000 0.948 100 N CB 0.312 38.785 38.487 -0.022 0.000 1.083 100 N HN 0.321 nan 8.380 nan 0.000 0.455 101 N N 1.930 120.662 118.700 0.053 0.000 2.780 101 N HA -0.179 4.561 4.740 0.000 0.000 0.247 101 N C -1.275 174.210 175.510 -0.042 0.000 1.076 101 N CA 0.453 53.433 53.050 -0.116 0.000 0.688 101 N CB -1.018 37.265 38.487 -0.340 0.000 0.957 101 N HN 0.681 nan 8.380 nan 0.000 0.551 102 D N 1.313 121.751 120.400 0.063 0.000 2.600 102 D HA 0.338 4.978 4.640 0.000 0.000 0.226 102 D C 0.050 176.271 176.300 -0.132 0.000 1.119 102 D CA 0.219 54.258 54.000 0.065 0.000 1.051 102 D CB -0.287 40.661 40.800 0.246 0.000 1.106 102 D HN 0.491 nan 8.370 nan 0.000 0.491 103 I N 2.222 122.649 120.570 -0.238 0.000 2.692 103 I HA 0.365 4.535 4.170 0.000 0.000 0.293 103 I C -1.645 174.449 176.117 -0.037 0.000 1.200 103 I CA -0.785 60.394 61.300 -0.202 0.000 1.036 103 I CB 1.759 39.500 38.000 -0.431 0.000 1.258 103 I HN 0.108 nan 8.210 nan 0.000 0.421 104 M N 8.025 127.665 119.600 0.067 0.000 2.470 104 M HA 0.545 5.025 4.480 0.000 0.000 0.285 104 M C -2.368 174.061 176.300 0.215 0.000 1.213 104 M CA -0.618 54.783 55.300 0.169 0.000 0.901 104 M CB 2.376 35.019 32.600 0.072 0.000 1.718 104 M HN 0.505 nan 8.290 nan 0.000 0.469 105 L N 4.913 126.301 121.223 0.275 0.000 2.329 105 L HA 0.641 4.981 4.340 0.000 0.000 0.279 105 L C -1.111 175.952 176.870 0.322 0.000 1.014 105 L CA -0.715 54.313 54.840 0.314 0.000 0.814 105 L CB 2.085 44.315 42.059 0.284 0.000 1.257 105 L HN 0.683 nan 8.230 nan 0.000 0.424 106 I N 3.275 124.003 120.570 0.263 0.000 2.410 106 I HA 0.332 4.502 4.170 0.000 0.000 0.286 106 I C -0.267 175.717 176.117 -0.222 0.000 1.009 106 I CA -0.586 60.746 61.300 0.054 0.000 1.111 106 I CB 1.821 39.840 38.000 0.033 0.000 1.262 106 I HN 0.495 nan 8.210 nan 0.000 0.443 107 K N 7.238 127.303 120.400 -0.559 0.000 2.248 107 K HA 0.510 4.830 4.320 0.000 0.000 0.281 107 K C -0.697 175.586 176.600 -0.528 0.000 1.054 107 K CA -0.567 55.073 56.287 -1.079 0.000 0.903 107 K CB 0.942 32.634 32.500 -1.346 0.000 1.077 107 K HN 0.587 nan 8.250 nan 0.000 0.474 108 L N 4.889 125.854 121.223 -0.429 0.000 2.426 108 L HA 0.090 4.430 4.340 0.000 0.000 0.271 108 L C 1.510 178.262 176.870 -0.196 0.000 1.169 108 L CA -0.044 54.661 54.840 -0.225 0.000 0.836 108 L CB 0.723 42.692 42.059 -0.151 0.000 1.112 108 L HN 0.732 nan 8.230 nan 0.000 0.465 109 K N 0.880 121.204 120.400 -0.126 0.000 2.103 109 K HA -0.113 4.208 4.320 0.000 0.000 0.207 109 K C 0.614 177.169 176.600 -0.075 0.000 1.048 109 K CA 1.327 57.559 56.287 -0.092 0.000 0.930 109 K CB 0.036 32.501 32.500 -0.058 0.000 0.716 109 K HN 0.773 nan 8.250 nan 0.000 0.444 110 S N -1.225 114.436 115.700 -0.065 0.000 2.618 110 S HA 0.639 5.109 4.470 0.000 0.000 0.277 110 S C -0.900 173.675 174.600 -0.042 0.000 1.138 110 S CA -1.111 57.061 58.200 -0.046 0.000 0.844 110 S CB 2.051 65.236 63.200 -0.026 0.000 1.127 110 S HN 0.114 nan 8.310 nan 0.000 0.474 111 A N 1.199 124.004 122.820 -0.024 0.000 2.440 111 A HA 0.709 5.029 4.320 0.000 0.000 0.251 111 A C 0.807 178.394 177.584 0.004 0.000 1.089 111 A CA -0.081 51.951 52.037 -0.007 0.000 0.779 111 A CB -0.557 18.449 19.000 0.010 0.000 1.022 111 A HN 1.686 nan 8.150 nan 0.000 0.492 112 A N 2.401 125.229 122.820 0.014 0.000 2.406 112 A HA 0.503 4.823 4.320 0.000 0.000 0.243 112 A C 0.859 178.458 177.584 0.026 0.000 1.082 112 A CA 0.318 52.369 52.037 0.024 0.000 0.786 112 A CB -0.165 18.858 19.000 0.038 0.000 1.029 112 A HN 1.780 nan 8.150 nan 0.000 0.495 113 S N 1.620 117.333 115.700 0.023 0.000 2.430 113 S HA 0.502 4.972 4.470 0.000 0.000 0.289 113 S C -0.298 174.321 174.600 0.031 0.000 1.143 113 S CA -0.617 57.597 58.200 0.023 0.000 1.067 113 S CB 0.171 63.380 63.200 0.015 0.000 0.964 113 S HN 0.495 nan 8.310 nan 0.000 0.485 114 L N 4.457 125.701 121.223 0.035 0.000 2.369 114 L HA 0.285 4.625 4.340 0.000 0.000 0.279 114 L C 0.549 177.440 176.870 0.036 0.000 1.108 114 L CA -0.364 54.501 54.840 0.042 0.000 0.852 114 L CB -0.479 41.608 42.059 0.047 0.000 1.169 114 L HN 0.868 nan 8.230 nan 0.000 0.452 115 N N 0.258 118.981 118.700 0.038 0.000 3.492 115 N HA 0.261 5.001 4.740 0.000 0.000 0.352 115 N C 0.654 176.187 175.510 0.039 0.000 1.517 115 N CA -0.150 52.920 53.050 0.033 0.000 0.629 115 N CB 0.075 38.578 38.487 0.026 0.000 2.162 115 N HN 0.276 nan 8.380 nan 0.000 0.598 116 S N -1.557 114.164 115.700 0.034 0.000 2.458 116 S HA 0.133 4.603 4.470 0.000 0.000 0.223 116 S C 1.368 175.991 174.600 0.040 0.000 1.019 116 S CA 0.007 58.229 58.200 0.037 0.000 0.937 116 S CB -0.245 62.973 63.200 0.030 0.000 0.788 116 S HN 0.375 nan 8.310 nan 0.000 0.511 117 R N 1.024 121.546 120.500 0.036 0.000 2.240 117 R HA 0.283 4.623 4.340 0.000 0.000 0.203 117 R C -0.259 176.067 176.300 0.044 0.000 1.011 117 R CA 0.312 56.433 56.100 0.036 0.000 1.007 117 R CB -0.176 30.144 30.300 0.034 0.000 0.911 117 R HN 0.360 nan 8.270 nan 0.000 0.468 118 V N 1.010 120.955 119.914 0.052 0.000 2.445 118 V HA 0.597 4.718 4.120 0.000 0.000 0.283 118 V C -0.475 175.666 176.094 0.078 0.000 1.014 118 V CA -0.926 61.413 62.300 0.065 0.000 0.852 118 V CB 1.363 33.222 31.823 0.061 0.000 1.021 118 V HN 0.197 nan 8.190 nan 0.000 0.435 119 A N 3.351 126.234 122.820 0.106 0.000 2.515 119 A HA 0.999 5.320 4.320 0.000 0.000 0.296 119 A C -0.061 177.624 177.584 0.169 0.000 1.094 119 A CA -0.256 51.854 52.037 0.123 0.000 0.718 119 A CB 2.162 21.239 19.000 0.127 0.000 1.307 119 A HN 0.977 nan 8.150 nan 0.000 0.408 120 S N -0.025 115.756 115.700 0.134 0.000 2.722 120 S HA 0.783 5.253 4.470 0.000 0.000 0.292 120 S C -0.447 174.196 174.600 0.072 0.000 1.135 120 S CA -0.428 57.852 58.200 0.132 0.000 1.003 120 S CB 1.105 64.362 63.200 0.095 0.000 1.067 120 S HN 1.082 nan 8.310 nan 0.000 0.546 121 I N 1.335 121.905 120.570 -0.000 0.000 2.441 121 I HA 0.463 4.634 4.170 0.000 0.000 0.295 121 I C -0.237 175.822 176.117 -0.097 0.000 0.994 121 I CA -0.316 60.874 61.300 -0.184 0.000 1.144 121 I CB 1.848 39.553 38.000 -0.492 0.000 1.314 121 I HN 0.814 nan 8.210 nan 0.000 0.445 122 S N 6.870 122.507 115.700 -0.105 0.000 2.549 122 S HA 0.412 4.882 4.470 0.000 0.000 0.279 122 S C 0.023 174.592 174.600 -0.051 0.000 1.321 122 S CA -0.595 57.570 58.200 -0.058 0.000 1.054 122 S CB 0.266 63.435 63.200 -0.052 0.000 0.899 122 S HN 0.465 nan 8.310 nan 0.000 0.497 123 L N 4.247 125.457 121.223 -0.022 0.000 2.439 123 L HA 0.260 4.600 4.340 0.000 0.000 0.269 123 L C -1.790 175.075 176.870 -0.009 0.000 1.179 123 L CA -1.766 53.072 54.840 -0.003 0.000 0.828 123 L CB 0.047 42.113 42.059 0.012 0.000 1.106 123 L HN 0.390 nan 8.230 nan 0.000 0.467 124 P HA 0.132 nan 4.420 nan 0.000 0.272 124 P C -0.549 176.747 177.300 -0.007 0.000 1.230 124 P CA -0.380 62.713 63.100 -0.012 0.000 0.788 124 P CB 0.571 32.264 31.700 -0.011 0.000 0.949 128 c N 2.188 120.750 118.600 -0.062 0.000 2.644 128 c HA 0.761 5.331 4.570 0.000 0.000 0.417 128 c C 1.521 175.539 174.090 -0.120 0.000 1.304 128 c CA 0.119 56.389 56.329 -0.098 0.000 2.035 128 c CB -0.495 41.957 42.510 -0.097 0.000 2.673 128 c HN 1.062 nan 8.230 nan 0.000 0.602 129 A N 3.568 126.283 122.820 -0.176 0.000 2.386 129 A HA 0.528 4.848 4.320 0.000 0.000 0.248 129 A C 0.613 178.091 177.584 -0.176 0.000 1.082 129 A CA -0.052 51.878 52.037 -0.179 0.000 0.789 129 A CB 0.163 19.030 19.000 -0.223 0.000 1.025 129 A HN 1.065 nan 8.150 nan 0.000 0.490 133 G N 0.957 109.731 108.800 -0.044 0.000 2.199 133 G HA2 -0.104 3.856 3.960 0.000 0.000 0.254 133 G HA3 -0.104 3.856 3.960 0.000 0.000 0.254 133 G C 0.462 175.337 174.900 -0.041 0.000 0.982 133 G CA 0.612 45.688 45.100 -0.040 0.000 0.632 133 G HN 1.754 nan 8.290 nan 0.000 0.529 134 T N 2.055 116.578 114.554 -0.053 0.000 2.853 134 T HA 0.367 4.718 4.350 0.000 0.000 0.298 134 T C 0.354 175.028 174.700 -0.043 0.000 0.978 134 T CA 0.360 62.429 62.100 -0.052 0.000 1.152 134 T CB 1.284 70.107 68.868 -0.075 0.000 0.914 134 T HN 0.361 nan 8.240 nan 0.000 0.539 135 Q N 1.876 121.661 119.800 -0.025 0.000 2.279 135 Q HA 0.333 4.673 4.340 0.000 0.000 0.256 135 Q C -0.727 175.271 176.000 -0.003 0.000 0.937 135 Q CA -0.355 55.442 55.803 -0.009 0.000 0.933 135 Q CB 0.613 29.359 28.738 0.014 0.000 1.189 135 Q HN 0.757 nan 8.270 nan 0.000 0.417 136 c N 2.611 121.210 118.600 -0.001 0.000 2.719 136 c HA 0.590 5.160 4.570 0.000 0.000 0.327 136 c C -0.594 173.512 174.090 0.027 0.000 1.238 136 c CA -0.879 55.450 56.329 0.001 0.000 1.727 136 c CB 1.179 43.674 42.510 -0.026 0.000 2.256 136 c HN 0.729 nan 8.230 nan 0.000 0.489 137 L N 2.566 123.811 121.223 0.036 0.000 2.280 137 L HA 0.639 4.979 4.340 0.000 0.000 0.287 137 L C -0.679 176.207 176.870 0.025 0.000 1.023 137 L CA 0.077 54.948 54.840 0.051 0.000 0.819 137 L CB 0.348 42.458 42.059 0.085 0.000 1.212 137 L HN 0.523 nan 8.230 nan 0.000 0.420 138 I N 4.214 124.784 120.570 -0.000 0.000 2.339 138 I HA 0.508 4.679 4.170 0.000 0.000 0.290 138 I C -0.112 175.974 176.117 -0.051 0.000 0.994 138 I CA -0.390 60.903 61.300 -0.012 0.000 1.191 138 I CB 1.499 39.494 38.000 -0.009 0.000 1.343 138 I HN 0.661 nan 8.210 nan 0.000 0.458 139 S N 3.852 119.510 115.700 -0.071 0.000 2.568 139 S HA 1.012 5.483 4.470 0.000 0.000 0.293 139 S C -0.354 174.121 174.600 -0.209 0.000 1.089 139 S CA -0.787 57.297 58.200 -0.193 0.000 0.945 139 S CB 2.607 65.653 63.200 -0.258 0.000 1.077 139 S HN 1.050 nan 8.310 nan 0.000 0.485 140 G N -0.226 108.362 108.800 -0.353 0.000 2.338 140 G HA2 0.395 4.355 3.960 0.000 0.000 0.295 140 G HA3 0.395 4.355 3.960 0.000 0.000 0.295 140 G C -1.286 173.354 174.900 -0.433 0.000 1.461 140 G CA -0.823 44.091 45.100 -0.311 0.000 0.817 140 G HN 0.639 nan 8.290 nan 0.000 0.556 141 W N 1.213 122.457 121.300 -0.093 0.000 3.194 141 W HA 0.392 5.052 4.660 0.000 0.000 0.408 141 W C 0.971 177.466 176.519 -0.041 0.000 1.072 141 W CA 0.004 57.230 57.345 -0.198 0.000 1.953 141 W CB 0.849 29.946 29.460 -0.606 0.000 1.091 141 W HN 0.778 nan 8.180 nan 0.000 0.699 142 G N 0.864 109.790 108.800 0.210 0.000 2.543 142 G HA2 0.001 3.961 3.960 0.000 0.000 0.290 142 G HA3 0.001 3.961 3.960 0.000 0.000 0.290 142 G C -0.060 174.908 174.900 0.113 0.000 1.310 142 G CA -0.536 44.746 45.100 0.303 0.000 1.025 142 G HN -0.118 nan 8.290 nan 0.000 0.502 143 N N -0.472 118.191 118.700 -0.061 0.000 2.356 143 N HA -0.014 4.726 4.740 0.000 0.000 0.252 143 N C 1.434 176.823 175.510 -0.202 0.000 1.241 143 N CA 0.790 53.571 53.050 -0.448 0.000 0.861 143 N CB 1.021 39.240 38.487 -0.446 0.000 1.075 143 N HN 0.498 nan 8.380 nan 0.000 0.461 144 T N -0.750 113.678 114.554 -0.209 0.000 3.054 144 T HA 0.245 4.596 4.350 0.000 0.000 0.255 144 T C 0.125 174.774 174.700 -0.085 0.000 1.035 144 T CA -0.044 61.993 62.100 -0.106 0.000 0.941 144 T CB 0.224 69.047 68.868 -0.075 0.000 1.026 144 T HN 0.133 nan 8.240 nan 0.000 0.533 145 K N 1.282 121.616 120.400 -0.110 0.000 2.244 145 K HA 0.605 4.926 4.320 0.000 0.000 0.260 145 K C 0.717 177.285 176.600 -0.052 0.000 0.951 145 K CA -0.588 55.656 56.287 -0.072 0.000 0.826 145 K CB 1.895 34.349 32.500 -0.076 0.000 1.108 145 K HN -0.008 nan 8.250 nan 0.000 0.433 146 S N 0.498 116.182 115.700 -0.028 0.000 2.371 146 S HA 0.002 4.472 4.470 0.000 0.000 0.224 146 S C 0.302 174.898 174.600 -0.006 0.000 1.029 146 S CA 0.733 58.927 58.200 -0.010 0.000 0.978 146 S CB 0.209 63.409 63.200 -0.001 0.000 0.833 146 S HN 0.525 nan 8.310 nan 0.000 0.466 147 S N -0.010 115.685 115.700 -0.009 0.000 2.594 147 S HA 0.684 5.154 4.470 0.000 0.000 0.296 147 S C 0.124 174.717 174.600 -0.012 0.000 1.124 147 S CA -0.199 57.999 58.200 -0.004 0.000 1.011 147 S CB 1.657 64.858 63.200 0.002 0.000 1.016 147 S HN 0.726 nan 8.310 nan 0.000 0.485 148 G N 1.966 110.760 108.800 -0.010 0.000 2.549 148 G HA2 0.034 3.995 3.960 0.000 0.000 0.404 148 G HA3 0.034 3.995 3.960 0.000 0.000 0.404 148 G C -0.979 173.895 174.900 -0.043 0.000 1.292 148 G CA -0.716 44.374 45.100 -0.017 0.000 0.935 148 G HN 0.824 nan 8.290 nan 0.000 0.512 149 T N 0.103 114.627 114.554 -0.050 0.000 2.937 149 T HA 0.674 5.025 4.350 0.000 0.000 0.297 149 T C -0.584 174.048 174.700 -0.113 0.000 0.991 149 T CA 0.280 62.319 62.100 -0.101 0.000 0.990 149 T CB 1.595 70.472 68.868 0.016 0.000 0.991 149 T HN 1.428 nan 8.240 nan 0.000 0.440 150 S N 2.793 118.342 115.700 -0.252 0.000 2.609 150 S HA 0.484 4.954 4.470 0.000 0.000 0.250 150 S C -1.620 172.846 174.600 -0.224 0.000 1.112 150 S CA -0.576 57.536 58.200 -0.148 0.000 1.102 150 S CB 0.235 63.385 63.200 -0.084 0.000 1.124 150 S HN 0.556 nan 8.310 nan 0.000 0.460 151 Y N 4.593 124.916 120.300 0.037 0.000 2.326 151 Y HA 0.481 5.031 4.550 0.000 0.000 0.337 151 Y C -1.628 174.301 175.900 0.048 0.000 1.023 151 Y CA -1.551 56.578 58.100 0.048 0.000 1.143 151 Y CB 0.839 39.332 38.460 0.055 0.000 1.183 151 Y HN 0.475 nan 8.280 nan 0.000 0.485 152 P HA 0.192 nan 4.420 nan 0.000 0.278 152 P C -0.314 177.093 177.300 0.177 0.000 1.266 152 P CA -0.301 62.881 63.100 0.137 0.000 0.807 152 P CB 1.606 33.366 31.700 0.100 0.000 1.094 153 D N -0.906 119.580 120.400 0.143 0.000 2.197 153 D HA -0.001 4.639 4.640 0.000 0.000 0.212 153 D C 0.779 177.213 176.300 0.223 0.000 0.963 153 D CA 0.951 55.029 54.000 0.129 0.000 0.864 153 D CB -0.142 40.708 40.800 0.083 0.000 1.009 153 D HN 0.266 nan 8.370 nan 0.000 0.479 154 V N -0.215 119.828 119.914 0.215 0.000 2.973 154 V HA 0.408 4.529 4.120 0.000 0.000 0.314 154 V C 0.081 176.254 176.094 0.131 0.000 1.066 154 V CA -1.182 61.260 62.300 0.238 0.000 1.021 154 V CB 1.544 33.432 31.823 0.108 0.000 1.076 154 V HN -0.076 nan 8.190 nan 0.000 0.462 155 L N 2.659 123.857 121.223 -0.043 0.000 2.410 155 L HA 0.417 4.757 4.340 0.000 0.000 0.273 155 L C 0.232 176.858 176.870 -0.406 0.000 1.152 155 L CA 0.578 55.056 54.840 -0.603 0.000 0.855 155 L CB 0.161 41.829 42.059 -0.652 0.000 1.129 155 L HN 0.829 nan 8.230 nan 0.000 0.463 156 K N 3.941 124.066 120.400 -0.458 0.000 2.164 156 K HA 0.574 4.894 4.320 0.000 0.000 0.258 156 K C -1.242 175.112 176.600 -0.410 0.000 0.951 156 K CA -0.597 55.473 56.287 -0.363 0.000 0.844 156 K CB 1.316 33.672 32.500 -0.240 0.000 1.099 156 K HN 0.598 nan 8.250 nan 0.000 0.435 157 c N 2.694 120.960 118.600 -0.557 0.000 2.634 157 c HA 0.690 5.260 4.570 0.000 0.000 0.313 157 c C -1.348 172.427 174.090 -0.525 0.000 1.198 157 c CA -0.831 55.138 56.329 -0.600 0.000 1.605 157 c CB 0.992 43.027 42.510 -0.791 0.000 2.196 157 c HN 0.714 nan 8.230 nan 0.000 0.486 158 L N 2.703 123.833 121.223 -0.156 0.000 2.543 158 L HA 0.461 4.801 4.340 0.000 0.000 0.265 158 L C -1.040 175.921 176.870 0.151 0.000 0.945 158 L CA -0.184 54.705 54.840 0.081 0.000 0.869 158 L CB 1.228 43.326 42.059 0.064 0.000 1.294 158 L HN 0.640 nan 8.230 nan 0.000 0.405 159 K N 4.274 124.817 120.400 0.237 0.000 2.262 159 K HA 0.836 5.157 4.320 0.000 0.000 0.282 159 K C -0.788 175.947 176.600 0.225 0.000 1.066 159 K CA -0.311 56.086 56.287 0.185 0.000 0.901 159 K CB 1.462 34.062 32.500 0.167 0.000 1.089 159 K HN 0.639 nan 8.250 nan 0.000 0.476 160 A N 4.581 127.476 122.820 0.125 0.000 2.486 160 A HA 0.634 4.954 4.320 0.000 0.000 0.300 160 A C -2.778 174.756 177.584 -0.083 0.000 1.048 160 A CA -1.630 50.424 52.037 0.029 0.000 0.696 160 A CB 1.451 20.466 19.000 0.025 0.000 1.278 160 A HN 0.410 nan 8.150 nan 0.000 0.405 161 P HA 0.513 nan 4.420 nan 0.000 0.285 161 P C -0.579 176.668 177.300 -0.088 0.000 1.269 161 P CA -0.501 62.525 63.100 -0.123 0.000 0.844 161 P CB 0.902 32.511 31.700 -0.152 0.000 1.094 162 I N 1.725 122.271 120.570 -0.040 0.000 2.471 162 I HA 0.106 4.276 4.170 0.000 0.000 0.286 162 I C 0.862 176.986 176.117 0.012 0.000 1.079 162 I CA -0.185 61.130 61.300 0.025 0.000 1.398 162 I CB -0.008 37.953 38.000 -0.064 0.000 1.403 162 I HN 0.096 nan 8.210 nan 0.000 0.530 163 L N 5.281 126.544 121.223 0.067 0.000 2.439 163 L HA 0.296 4.636 4.340 0.000 0.000 0.259 163 L C 0.748 177.651 176.870 0.055 0.000 1.129 163 L CA -0.517 54.347 54.840 0.039 0.000 0.803 163 L CB 1.304 43.389 42.059 0.043 0.000 1.161 163 L HN 0.654 nan 8.230 nan 0.000 0.462 164 S N -1.107 114.613 115.700 0.033 0.000 2.565 164 S HA -0.016 4.454 4.470 0.000 0.000 0.274 164 S C 0.800 175.431 174.600 0.052 0.000 1.309 164 S CA -0.635 57.584 58.200 0.030 0.000 1.043 164 S CB 1.193 64.402 63.200 0.015 0.000 0.939 164 S HN 0.770 nan 8.310 nan 0.000 0.504 165 D N 2.915 123.346 120.400 0.053 0.000 2.203 165 D HA -0.161 4.480 4.640 0.000 0.000 0.199 165 D C 1.446 177.782 176.300 0.060 0.000 0.997 165 D CA 1.812 55.852 54.000 0.067 0.000 0.863 165 D CB -0.274 40.559 40.800 0.054 0.000 0.928 165 D HN 0.593 nan 8.370 nan 0.000 0.458 166 S N -0.355 115.370 115.700 0.042 0.000 2.371 166 S HA -0.123 4.348 4.470 0.000 0.000 0.224 166 S C 2.190 176.811 174.600 0.036 0.000 1.029 166 S CA 1.236 59.458 58.200 0.036 0.000 0.978 166 S CB -0.209 63.005 63.200 0.024 0.000 0.833 166 S HN 0.498 nan 8.310 nan 0.000 0.466 167 S N 0.660 116.379 115.700 0.032 0.000 2.402 167 S HA -0.100 4.371 4.470 0.000 0.000 0.229 167 S C 2.038 176.662 174.600 0.040 0.000 1.021 167 S CA 0.842 59.057 58.200 0.025 0.000 0.974 167 S CB -1.069 62.141 63.200 0.016 0.000 0.800 167 S HN 0.566 nan 8.310 nan 0.000 0.484 168 c N 2.157 120.799 118.600 0.070 0.000 2.429 168 c HA 0.082 4.652 4.570 0.000 0.000 0.277 168 c C 2.661 176.839 174.090 0.146 0.000 1.262 168 c CA 1.025 57.424 56.329 0.117 0.000 1.733 168 c CB -1.147 41.438 42.510 0.124 0.000 2.010 168 c HN 0.641 nan 8.230 nan 0.000 0.483 169 K N 0.298 120.764 120.400 0.111 0.000 2.288 169 K HA -0.026 4.294 4.320 0.000 0.000 0.201 169 K C 2.160 178.808 176.600 0.081 0.000 1.048 169 K CA 1.318 57.672 56.287 0.113 0.000 0.956 169 K CB -0.088 32.464 32.500 0.087 0.000 0.746 169 K HN 0.427 nan 8.250 nan 0.000 0.461 170 S N 1.053 116.780 115.700 0.045 0.000 2.371 170 S HA -0.071 4.399 4.470 0.000 0.000 0.224 170 S C 2.132 176.709 174.600 -0.039 0.000 1.029 170 S CA 1.025 59.230 58.200 0.009 0.000 0.978 170 S CB -0.056 63.143 63.200 -0.001 0.000 0.833 170 S HN 0.405 nan 8.310 nan 0.000 0.466 171 A N 0.309 123.084 122.820 -0.075 0.000 1.933 171 A HA 0.012 4.333 4.320 0.000 0.000 0.218 171 A C 0.342 177.659 177.584 -0.446 0.000 1.175 171 A CA 1.034 52.897 52.037 -0.291 0.000 0.628 171 A CB -0.351 18.432 19.000 -0.361 0.000 0.814 171 A HN 0.558 nan 8.150 nan 0.000 0.444 172 Y N -0.388 119.941 120.300 0.048 0.000 2.662 172 Y HA 0.334 4.885 4.550 0.000 0.000 0.358 172 Y C -2.692 173.268 175.900 0.100 0.000 1.041 172 Y CA -3.071 55.089 58.100 0.100 0.000 1.184 172 Y CB 0.575 39.145 38.460 0.185 0.000 1.114 172 Y HN 0.081 nan 8.280 nan 0.000 0.650 173 P HA 0.062 nan 4.420 nan 0.000 0.263 173 P C 1.037 178.410 177.300 0.122 0.000 1.195 173 P CA 1.343 64.513 63.100 0.117 0.000 0.762 173 P CB 0.795 32.536 31.700 0.067 0.000 0.799 174 G N 3.176 112.038 108.800 0.104 0.000 2.148 174 G HA2 -0.300 3.660 3.960 0.000 0.000 0.254 174 G HA3 -0.300 3.660 3.960 0.000 0.000 0.254 174 G C 0.563 175.513 174.900 0.084 0.000 0.981 174 G CA 0.207 45.353 45.100 0.078 0.000 0.670 174 G HN 0.575 nan 8.290 nan 0.000 0.528 175 Q N -1.112 118.773 119.800 0.142 0.000 2.140 175 Q HA 0.349 4.689 4.340 0.000 0.000 0.227 175 Q C 0.413 176.541 176.000 0.213 0.000 0.798 175 Q CA -0.279 55.614 55.803 0.150 0.000 0.987 175 Q CB 1.149 30.023 28.738 0.227 0.000 1.161 175 Q HN 0.475 nan 8.270 nan 0.000 0.480 176 I N 1.923 122.611 120.570 0.196 0.000 2.359 176 I HA 0.242 4.412 4.170 0.000 0.000 0.294 176 I C 0.843 177.038 176.117 0.130 0.000 0.987 176 I CA -0.158 61.255 61.300 0.189 0.000 1.225 176 I CB 1.071 39.173 38.000 0.170 0.000 1.366 176 I HN 0.034 nan 8.210 nan 0.000 0.466 177 T N 1.039 115.669 114.554 0.128 0.000 2.889 177 T HA 0.324 4.674 4.350 0.000 0.000 0.278 177 T C 1.086 175.843 174.700 0.095 0.000 0.995 177 T CA -0.184 61.970 62.100 0.089 0.000 0.966 177 T CB 1.189 70.102 68.868 0.075 0.000 1.237 177 T HN 0.536 nan 8.240 nan 0.000 0.591 178 S N -0.040 115.701 115.700 0.068 0.000 2.561 178 S HA 0.010 4.481 4.470 0.000 0.000 0.225 178 S C 1.024 175.670 174.600 0.077 0.000 0.977 178 S CA -0.078 58.158 58.200 0.059 0.000 0.926 178 S CB -0.538 62.676 63.200 0.024 0.000 0.769 178 S HN 0.694 nan 8.310 nan 0.000 0.533 179 N N 0.795 119.558 118.700 0.106 0.000 2.235 179 N HA 0.345 5.085 4.740 0.000 0.000 0.209 179 N C -0.356 175.298 175.510 0.240 0.000 1.122 179 N CA 0.221 53.374 53.050 0.172 0.000 0.845 179 N CB 0.241 38.847 38.487 0.198 0.000 1.004 179 N HN 0.499 nan 8.380 nan 0.000 0.499 180 M N 0.298 120.027 119.600 0.215 0.000 2.578 180 M HA 0.469 4.949 4.480 0.000 0.000 0.321 180 M C -0.662 175.825 176.300 0.312 0.000 1.182 180 M CA -0.967 54.460 55.300 0.212 0.000 0.965 180 M CB 1.931 34.626 32.600 0.159 0.000 1.694 180 M HN -0.044 nan 8.290 nan 0.000 0.461 181 F N -1.221 118.783 119.950 0.090 0.000 2.675 181 F HA 0.865 5.392 4.527 0.000 0.000 0.324 181 F C -1.514 174.334 175.800 0.081 0.000 1.106 181 F CA -1.207 56.837 58.000 0.073 0.000 0.970 181 F CB 1.016 40.054 39.000 0.064 0.000 1.385 181 F HN 0.450 nan 8.300 nan 0.000 0.489 182 c N 1.824 120.544 118.600 0.200 0.000 2.456 182 c HA 0.921 5.492 4.570 0.000 0.000 0.325 182 c C -0.269 173.942 174.090 0.201 0.000 1.217 182 c CA -0.319 56.073 56.329 0.106 0.000 1.687 182 c CB 0.644 43.210 42.510 0.093 0.000 2.270 182 c HN 1.007 nan 8.230 nan 0.000 0.499 183 A N 2.697 125.613 122.820 0.160 0.000 2.446 183 A HA 0.682 5.002 4.320 0.000 0.000 0.282 183 A C -1.528 176.078 177.584 0.037 0.000 1.102 183 A CA -0.325 51.752 52.037 0.066 0.000 0.737 183 A CB 0.350 19.307 19.000 -0.072 0.000 1.212 183 A HN 0.797 nan 8.150 nan 0.000 0.434 184 Y N 3.244 123.569 120.300 0.041 0.000 2.367 184 Y HA 0.267 4.817 4.550 0.000 0.000 0.342 184 Y C 1.139 177.050 175.900 0.018 0.000 0.979 184 Y CA -0.818 57.298 58.100 0.027 0.000 1.161 184 Y CB 1.233 39.707 38.460 0.024 0.000 1.155 184 Y HN 0.542 nan 8.280 nan 0.000 0.503 185 L N 2.841 124.130 121.223 0.110 0.000 2.456 185 L HA -0.133 4.207 4.340 0.000 0.000 0.224 185 L C 1.911 178.822 176.870 0.068 0.000 1.148 185 L CA 1.370 56.245 54.840 0.058 0.000 0.825 185 L CB -0.750 41.325 42.059 0.026 0.000 0.937 185 L HN 0.789 nan 8.230 nan 0.000 0.450 186 E N 0.104 120.368 120.200 0.107 0.000 2.435 186 E HA 0.164 4.515 4.350 0.000 0.000 0.195 186 E C 0.721 177.356 176.600 0.059 0.000 1.029 186 E CA 0.570 57.012 56.400 0.070 0.000 0.865 186 E CB 0.111 29.845 29.700 0.057 0.000 0.833 186 E HN 0.236 nan 8.360 nan 0.000 0.510 187 G N 1.818 110.672 108.800 0.091 0.000 3.391 187 G HA2 -0.203 3.757 3.960 0.000 0.000 0.683 187 G HA3 -0.203 3.757 3.960 0.000 0.000 0.683 187 G C -0.780 174.142 174.900 0.038 0.000 1.071 187 G CA -0.305 44.834 45.100 0.065 0.000 0.904 187 G HN 0.240 nan 8.290 nan 0.000 0.452 188 K N 0.593 121.008 120.400 0.025 0.000 7.036 188 K HA -0.037 4.283 4.320 0.000 0.000 0.759 188 K C -0.467 176.226 176.600 0.155 0.000 2.417 188 K CA 1.422 57.747 56.287 0.062 0.000 1.750 188 K CB -0.242 32.258 32.500 -0.000 0.000 1.984 188 K HN 1.000 nan 8.250 nan 0.000 0.300 189 D N -0.153 120.316 120.400 0.114 0.000 2.725 189 D HA 0.304 4.945 4.640 0.000 0.000 0.292 189 D C -1.182 175.176 176.300 0.098 0.000 1.288 189 D CA 0.077 54.151 54.000 0.124 0.000 0.784 189 D CB 1.412 42.269 40.800 0.094 0.000 1.308 189 D HN 0.337 nan 8.370 nan 0.000 0.429 190 S N -0.517 115.252 115.700 0.115 0.000 2.654 190 S HA 0.792 5.262 4.470 0.000 0.000 0.283 190 S C -0.118 174.517 174.600 0.058 0.000 1.180 190 S CA -0.511 57.745 58.200 0.093 0.000 1.021 190 S CB 1.519 64.809 63.200 0.149 0.000 1.018 190 S HN 0.649 nan 8.310 nan 0.000 0.532 191 c N 0.538 119.178 118.600 0.067 0.000 3.340 191 c HA 0.555 5.125 4.570 0.000 0.000 0.333 191 c C -1.112 173.052 174.090 0.123 0.000 1.464 191 c CA -0.511 55.859 56.329 0.068 0.000 1.337 191 c CB 1.110 43.640 42.510 0.033 0.000 1.740 191 c HN 1.024 nan 8.230 nan 0.000 0.450 192 Q N 0.859 120.748 119.800 0.149 0.000 2.436 192 Q HA 0.382 4.722 4.340 0.000 0.000 0.326 192 Q C 0.971 177.181 176.000 0.349 0.000 1.079 192 Q CA 2.215 58.158 55.803 0.234 0.000 1.049 192 Q CB -0.048 28.838 28.738 0.247 0.000 1.047 192 Q HN 1.435 nan 8.270 nan 0.000 0.386 193 G N 2.645 111.648 108.800 0.339 0.000 2.307 193 G HA2 -0.215 3.745 3.960 0.000 0.000 0.210 193 G HA3 -0.215 3.745 3.960 0.000 0.000 0.210 193 G C 0.615 175.747 174.900 0.386 0.000 1.005 193 G CA 0.094 45.444 45.100 0.418 0.000 0.634 193 G HN 0.605 nan 8.290 nan 0.000 0.496 194 D N 1.087 121.643 120.400 0.260 0.000 2.305 194 D HA 0.187 4.827 4.640 0.000 0.000 0.206 194 D C 1.360 177.755 176.300 0.158 0.000 0.974 194 D CA 0.743 54.859 54.000 0.194 0.000 0.871 194 D CB 0.076 40.958 40.800 0.136 0.000 0.947 194 D HN 0.327 nan 8.370 nan 0.000 0.516 195 S N -0.520 115.277 115.700 0.162 0.000 2.642 195 S HA 0.218 4.689 4.470 0.000 0.000 0.308 195 S C 1.523 176.131 174.600 0.014 0.000 1.255 195 S CA 0.978 59.255 58.200 0.127 0.000 1.057 195 S CB 0.717 64.047 63.200 0.217 0.000 0.785 195 S HN 0.505 nan 8.310 nan 0.000 0.500 196 G N 2.502 111.301 108.800 -0.001 0.000 2.268 196 G HA2 -0.197 3.763 3.960 0.000 0.000 0.240 196 G HA3 -0.197 3.763 3.960 0.000 0.000 0.240 196 G C 0.442 175.370 174.900 0.046 0.000 1.010 196 G CA 0.019 45.103 45.100 -0.026 0.000 0.618 196 G HN 1.148 nan 8.290 nan 0.000 0.516 197 G N 1.119 109.967 108.800 0.080 0.000 2.599 197 G HA2 0.583 4.544 3.960 0.000 0.000 0.264 197 G HA3 0.583 4.544 3.960 0.000 0.000 0.264 197 G C -1.987 172.992 174.900 0.133 0.000 1.200 197 G CA -0.283 44.879 45.100 0.104 0.000 0.896 197 G HN 0.335 nan 8.290 nan 0.000 0.536 198 P HA 0.255 nan 4.420 nan 0.000 0.275 198 P C -0.568 176.799 177.300 0.113 0.000 1.228 198 P CA -0.352 62.846 63.100 0.162 0.000 0.786 198 P CB 1.498 33.370 31.700 0.287 0.000 0.927 199 V N 3.781 123.744 119.914 0.082 0.000 2.304 199 V HA 0.183 4.304 4.120 0.000 0.000 0.278 199 V C 0.138 176.255 176.094 0.039 0.000 1.018 199 V CA -0.627 61.678 62.300 0.008 0.000 0.814 199 V CB 1.585 33.347 31.823 -0.102 0.000 1.021 199 V HN 0.234 nan 8.190 nan 0.000 0.440 200 V N 4.152 124.088 119.914 0.036 0.000 2.347 200 V HA 0.345 4.465 4.120 0.000 0.000 0.280 200 V C -0.070 176.019 176.094 -0.008 0.000 1.021 200 V CA -0.303 61.994 62.300 -0.004 0.000 0.847 200 V CB 1.366 33.179 31.823 -0.017 0.000 0.990 200 V HN 0.954 nan 8.190 nan 0.000 0.444 201 c N 3.212 121.794 118.600 -0.030 0.000 2.293 201 c HA 0.515 5.085 4.570 0.000 0.000 0.323 201 c C 0.998 175.065 174.090 -0.038 0.000 1.240 201 c CA -0.791 55.519 56.329 -0.033 0.000 1.497 201 c CB -0.082 42.395 42.510 -0.054 0.000 2.171 201 c HN 1.007 nan 8.230 nan 0.000 0.465 202 S N 1.778 117.463 115.700 -0.024 0.000 3.711 202 S HA -0.102 4.368 4.470 0.000 0.000 0.374 202 S C 1.247 175.827 174.600 -0.034 0.000 0.969 202 S CA 1.457 59.643 58.200 -0.023 0.000 1.198 202 S CB -1.476 61.708 63.200 -0.027 0.000 0.903 202 S HN 2.292 nan 8.310 nan 0.000 0.493 203 G N -0.473 108.302 108.800 -0.042 0.000 2.184 203 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 203 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 203 G C -0.006 174.829 174.900 -0.108 0.000 0.975 203 G CA 1.080 46.138 45.100 -0.070 0.000 0.642 203 G HN 0.711 nan 8.290 nan 0.000 0.536 210 Q N 2.192 122.014 119.800 0.036 0.000 2.250 210 Q HA 0.452 4.793 4.340 0.000 0.000 0.200 210 Q C 0.705 176.847 176.000 0.235 0.000 0.941 210 Q CA 1.040 56.876 55.803 0.054 0.000 0.872 210 Q CB 0.940 29.636 28.738 -0.070 0.000 0.965 210 Q HN 0.762 nan 8.270 nan 0.000 0.480 211 G N -0.112 108.853 108.800 0.274 0.000 2.672 211 G HA2 0.661 4.621 3.960 0.000 0.000 0.292 211 G HA3 0.661 4.621 3.960 0.000 0.000 0.292 211 G C -1.345 173.698 174.900 0.237 0.000 1.375 211 G CA -0.629 44.701 45.100 0.384 0.000 0.890 211 G HN 0.024 nan 8.290 nan 0.000 0.476 212 I N 0.893 121.609 120.570 0.243 0.000 2.418 212 I HA 0.238 4.408 4.170 0.000 0.000 0.287 212 I C 0.058 176.331 176.117 0.261 0.000 1.008 212 I CA -1.040 60.380 61.300 0.200 0.000 1.104 212 I CB 2.283 40.353 38.000 0.117 0.000 1.264 212 I HN 0.140 nan 8.210 nan 0.000 0.438 213 V N 5.269 125.351 119.914 0.281 0.000 2.506 213 V HA -0.064 4.056 4.120 0.000 0.000 0.296 213 V C 0.877 176.992 176.094 0.034 0.000 1.004 213 V CA 0.831 63.227 62.300 0.161 0.000 1.150 213 V CB 0.576 32.520 31.823 0.200 0.000 0.911 213 V HN 0.986 nan 8.190 nan 0.000 0.476 214 S N 5.162 120.769 115.700 -0.156 0.000 3.142 214 S HA 0.358 4.829 4.470 0.000 0.000 0.223 214 S C 0.019 174.691 174.600 0.120 0.000 0.939 214 S CA 0.048 58.318 58.200 0.116 0.000 0.826 214 S CB 0.544 63.827 63.200 0.138 0.000 0.823 214 S HN 0.886 nan 8.310 nan 0.000 0.612 215 W N 0.076 121.202 121.300 -0.290 0.000 2.961 215 W HA 0.654 5.314 4.660 0.001 0.000 0.368 215 W C -0.439 175.898 176.519 -0.303 0.000 1.213 215 W CA -0.429 56.750 57.345 -0.276 0.000 1.173 215 W CB 0.340 29.633 29.460 -0.279 0.000 1.487 215 W HN 0.597 nan 8.180 nan 0.000 0.585 216 G N 0.174 108.958 108.800 -0.027 0.000 2.430 216 G HA2 0.410 4.370 3.960 0.000 0.000 0.300 216 G HA3 0.410 4.370 3.960 0.000 0.000 0.300 216 G C -1.868 173.165 174.900 0.222 0.000 1.330 216 G CA -0.156 44.858 45.100 -0.144 0.000 0.813 216 G HN 0.706 nan 8.290 nan 0.000 0.487 220 c N 0.632 119.263 118.600 0.052 0.000 3.359 220 c HA 0.818 5.388 4.570 0.000 0.000 0.194 220 c C -0.173 173.941 174.090 0.040 0.000 1.659 220 c CA -0.416 55.938 56.329 0.043 0.000 1.338 220 c CB -1.197 41.333 42.510 0.032 0.000 2.109 220 c HN 0.671 nan 8.230 nan 0.000 0.518 221 Q N 0.121 119.945 119.800 0.040 0.000 3.038 221 Q HA 0.071 4.411 4.340 0.000 0.000 0.204 221 Q C -1.216 174.797 176.000 0.021 0.000 1.015 221 Q CA -0.464 55.355 55.803 0.028 0.000 0.975 221 Q CB 0.677 29.431 28.738 0.027 0.000 2.240 221 Q HN 0.501 nan 8.270 nan 0.000 0.559 222 K N 1.753 122.160 120.400 0.012 0.000 2.350 222 K HA 0.142 4.463 4.320 0.000 0.000 0.279 222 K C -0.072 176.519 176.600 -0.015 0.000 1.027 222 K CA 0.356 56.648 56.287 0.008 0.000 0.969 222 K CB 0.292 32.795 32.500 0.006 0.000 0.954 222 K HN 0.690 nan 8.250 nan 0.000 0.474 223 N N 2.179 120.867 118.700 -0.020 0.000 2.828 223 N HA -0.172 4.568 4.740 0.000 0.000 0.248 223 N C -1.345 174.085 175.510 -0.134 0.000 1.044 223 N CA 1.205 54.218 53.050 -0.062 0.000 0.851 223 N CB -0.811 37.634 38.487 -0.070 0.000 1.136 223 N HN 0.593 nan 8.380 nan 0.000 0.572 224 K N 0.368 120.708 120.400 -0.100 0.000 2.687 224 K HA 0.310 4.630 4.320 0.000 0.000 0.197 224 K C -2.542 174.073 176.600 0.024 0.000 1.049 224 K CA -1.157 55.036 56.287 -0.157 0.000 1.030 224 K CB 1.950 34.390 32.500 -0.101 0.000 1.261 224 K HN -0.027 nan 8.250 nan 0.000 0.565 225 P HA 0.016 nan 4.420 nan 0.000 0.272 225 P C 0.389 177.736 177.300 0.077 0.000 1.240 225 P CA -0.290 62.860 63.100 0.083 0.000 0.791 225 P CB 0.582 32.324 31.700 0.070 0.000 0.978 226 G N -0.089 108.719 108.800 0.014 0.000 2.491 226 G HA2 0.375 4.336 3.960 0.000 0.000 0.238 226 G HA3 0.375 4.336 3.960 0.000 0.000 0.238 226 G C -0.556 174.083 174.900 -0.435 0.000 1.277 226 G CA -0.337 44.632 45.100 -0.218 0.000 0.851 226 G HN 0.338 nan 8.290 nan 0.000 0.573 227 V N 1.876 121.219 119.914 -0.952 0.000 2.435 227 V HA 0.471 4.591 4.120 0.000 0.000 0.290 227 V C -0.865 174.499 176.094 -1.217 0.000 1.030 227 V CA -0.687 60.933 62.300 -1.134 0.000 0.881 227 V CB 0.751 31.469 31.823 -1.842 0.000 0.983 227 V HN 0.617 nan 8.190 nan 0.000 0.445 228 Y N 0.691 120.611 120.300 -0.634 0.000 2.499 228 Y HA 0.489 5.039 4.550 0.001 0.000 0.347 228 Y C 0.765 176.450 175.900 -0.359 0.000 0.987 228 Y CA -0.851 56.907 58.100 -0.571 0.000 1.044 228 Y CB 2.014 39.828 38.460 -1.077 0.000 1.245 228 Y HN 0.545 nan 8.280 nan 0.000 0.461 229 T N 2.671 117.253 114.554 0.047 0.000 2.834 229 T HA 0.064 4.414 4.350 0.000 0.000 0.298 229 T C 0.130 175.055 174.700 0.374 0.000 0.966 229 T CA -0.501 61.706 62.100 0.179 0.000 1.141 229 T CB 0.127 69.059 68.868 0.107 0.000 0.905 229 T HN 0.372 nan 8.240 nan 0.000 0.535 230 K N 4.098 124.785 120.400 0.480 0.000 2.083 230 K HA 0.150 4.470 4.320 0.000 0.000 0.246 230 K C 1.123 177.969 176.600 0.409 0.000 1.160 230 K CA -0.295 56.295 56.287 0.505 0.000 1.060 230 K CB -0.280 32.436 32.500 0.360 0.000 1.417 230 K HN 0.403 nan 8.250 nan 0.000 0.329 231 V N 2.712 122.849 119.914 0.372 0.000 2.469 231 V HA -0.368 3.753 4.120 0.000 0.000 0.251 231 V C 2.343 178.598 176.094 0.268 0.000 1.064 231 V CA 1.980 64.484 62.300 0.340 0.000 1.066 231 V CB -0.954 31.006 31.823 0.229 0.000 0.667 231 V HN 0.975 nan 8.190 nan 0.000 0.461 232 c N 0.385 119.070 118.600 0.142 0.000 2.419 232 c HA -0.083 4.487 4.570 0.000 0.000 0.283 232 c C 2.233 176.333 174.090 0.015 0.000 1.373 232 c CA 0.690 57.053 56.329 0.056 0.000 1.781 232 c CB -1.693 40.811 42.510 -0.009 0.000 1.886 232 c HN 0.575 nan 8.230 nan 0.000 0.520 233 N N -0.050 118.628 118.700 -0.037 0.000 2.515 233 N HA 0.044 4.785 4.740 0.000 0.000 0.185 233 N C 0.840 176.113 175.510 -0.395 0.000 1.109 233 N CA 0.962 53.848 53.050 -0.273 0.000 0.903 233 N CB -0.403 37.775 38.487 -0.515 0.000 0.969 233 N HN 0.760 nan 8.380 nan 0.000 0.450 234 Y N -1.148 119.217 120.300 0.108 0.000 2.444 234 Y HA 0.232 4.782 4.550 0.000 0.000 0.249 234 Y C 1.897 177.943 175.900 0.243 0.000 1.134 234 Y CA -0.215 58.004 58.100 0.199 0.000 1.261 234 Y CB 0.217 38.814 38.460 0.228 0.000 1.143 234 Y HN -0.192 nan 8.280 nan 0.000 0.523 235 V N -0.638 119.409 119.914 0.221 0.000 2.332 235 V HA -0.322 3.799 4.120 0.000 0.000 0.248 235 V C 2.125 178.293 176.094 0.125 0.000 1.055 235 V CA 2.458 64.850 62.300 0.154 0.000 1.038 235 V CB -0.712 31.158 31.823 0.078 0.000 0.651 235 V HN 0.360 nan 8.190 nan 0.000 0.450 236 S N -1.520 114.257 115.700 0.127 0.000 2.356 236 S HA -0.255 4.215 4.470 0.000 0.000 0.223 236 S C 1.507 176.182 174.600 0.126 0.000 1.032 236 S CA 1.775 60.032 58.200 0.094 0.000 1.005 236 S CB -0.508 62.745 63.200 0.089 0.000 0.867 236 S HN 0.797 nan 8.310 nan 0.000 0.449 237 W N 2.237 123.574 121.300 0.061 0.000 2.363 237 W HA -0.033 4.627 4.660 0.001 0.000 0.296 237 W C 1.625 178.164 176.519 0.034 0.000 1.212 237 W CA 0.966 58.359 57.345 0.080 0.000 1.260 237 W CB -0.352 29.237 29.460 0.215 0.000 1.131 237 W HN 0.197 nan 8.180 nan 0.000 0.530 238 I N 0.543 121.147 120.570 0.058 0.000 2.233 238 I HA -0.266 3.904 4.170 0.000 0.000 0.243 238 I C 2.385 178.290 176.117 -0.355 0.000 1.093 238 I CA 1.478 62.637 61.300 -0.235 0.000 1.380 238 I CB -0.617 37.405 38.000 0.037 0.000 1.067 238 I HN -0.157 nan 8.210 nan 0.000 0.413 239 K N 0.260 120.542 120.400 -0.197 0.000 2.063 239 K HA -0.273 4.047 4.320 0.000 0.000 0.208 239 K C 2.175 178.623 176.600 -0.253 0.000 1.048 239 K CA 1.578 57.742 56.287 -0.205 0.000 0.928 239 K CB -0.117 32.321 32.500 -0.104 0.000 0.713 239 K HN 0.127 nan 8.250 nan 0.000 0.442 240 Q N -0.011 119.644 119.800 -0.240 0.000 2.187 240 Q HA -0.049 4.292 4.340 0.000 0.000 0.199 240 Q C 1.613 177.408 176.000 -0.341 0.000 0.957 240 Q CA 1.615 57.280 55.803 -0.230 0.000 0.857 240 Q CB 0.120 28.773 28.738 -0.142 0.000 0.929 240 Q HN 0.182 nan 8.270 nan 0.000 0.453 241 T N 0.377 114.594 114.554 -0.561 0.000 2.812 241 T HA -0.067 4.283 4.350 0.000 0.000 0.264 241 T C 1.400 175.683 174.700 -0.696 0.000 1.042 241 T CA 1.001 62.702 62.100 -0.665 0.000 1.140 241 T CB -0.112 68.109 68.868 -1.077 0.000 0.870 241 T HN 0.141 nan 8.240 nan 0.000 0.445 242 I N 1.932 121.970 120.570 -0.886 0.000 2.226 242 I HA -0.067 4.103 4.170 0.000 0.000 0.245 242 I C 2.638 178.426 176.117 -0.548 0.000 1.100 242 I CA 0.515 61.091 61.300 -1.206 0.000 1.374 242 I CB -1.037 36.305 38.000 -1.096 0.000 1.057 242 I HN 0.190 nan 8.210 nan 0.000 0.413 243 A N -0.541 122.068 122.820 -0.351 0.000 2.119 243 A HA -0.028 4.292 4.320 0.000 0.000 0.216 243 A C 1.953 179.477 177.584 -0.099 0.000 1.152 243 A CA 1.320 53.254 52.037 -0.171 0.000 0.708 243 A CB -0.561 18.355 19.000 -0.140 0.000 0.805 243 A HN 0.475 nan 8.150 nan 0.000 0.460 244 S N -0.747 114.882 115.700 -0.119 0.000 2.651 244 S HA 0.346 4.816 4.470 0.000 0.000 0.246 244 S C -0.008 174.592 174.600 0.001 0.000 1.039 244 S CA -0.803 57.366 58.200 -0.052 0.000 1.013 244 S CB -0.208 62.954 63.200 -0.063 0.000 0.861 244 S HN 0.447 nan 8.310 nan 0.000 0.485 245 N N 0.000 118.740 118.700 0.067 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.165 53.050 0.192 0.000 0.885 245 N CB 0.000 38.686 38.487 0.332 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667