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 2cws_1_A DATA FIRST_RESID 83 DATA SEQUENCE AAPGKNFDLS HWKLQLPDAN TTEISSANLG LGYTSQYFYT DTDGAMTFWA DATA SEQUENCE PTTGGTTANS SYPRSELREM LDPSNSKVNW GWQGTHTMKL SGKTVQLPSS DATA SEQUENCE GKIIVAQIHG IMDDGTNAPP LVKAVFQDGQ LDMQVKQNSD GTGSDVHNYF DATA SEQUENCE TGIKLGDLYN MEIRVTDGVA YVTMNGDTRS VDFVGKDAGW KNLKYYFKAG DATA SEQUENCE NYVQDNTSTG GSAIAKLYSL SVSHSNL 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 83 A HA 0.000 nan 4.320 nan 0.000 0.244 83 A C 0.000 177.589 177.584 0.008 0.000 1.274 83 A CA 0.000 52.042 52.037 0.009 0.000 0.836 83 A CB 0.000 19.011 19.000 0.018 0.000 0.831 84 A N 1.457 124.286 122.820 0.015 0.000 2.429 84 A HA 0.600 4.930 4.320 0.016 0.000 0.242 84 A C -1.481 176.118 177.584 0.026 0.000 1.088 84 A CA -0.417 51.623 52.037 0.006 0.000 0.784 84 A CB -0.529 18.499 19.000 0.047 0.000 1.038 84 A HN 0.522 nan 8.150 nan 0.000 0.501 85 P HA -0.100 nan 4.420 nan 0.000 0.215 85 P C 1.507 178.940 177.300 0.221 0.000 1.153 85 P CA 1.906 64.997 63.100 -0.015 0.000 0.853 85 P CB 0.007 31.409 31.700 -0.497 0.000 0.788 86 G N -0.484 108.467 108.800 0.251 0.000 2.653 86 G HA2 -0.193 3.777 3.960 0.016 0.000 0.212 86 G HA3 -0.193 3.777 3.960 0.016 0.000 0.212 86 G C 1.341 176.364 174.900 0.204 0.000 1.138 86 G CA 0.531 45.792 45.100 0.267 0.000 0.782 86 G HN 0.226 nan 8.290 nan 0.000 0.535 87 K N 0.234 120.731 120.400 0.160 0.000 2.284 87 K HA 0.087 4.417 4.320 0.016 0.000 0.198 87 K C 1.509 178.159 176.600 0.083 0.000 1.048 87 K CA 0.344 56.696 56.287 0.108 0.000 0.987 87 K CB -0.146 32.399 32.500 0.074 0.000 0.800 87 K HN 0.368 nan 8.250 nan 0.000 0.486 88 N N -0.555 118.203 118.700 0.096 0.000 2.353 88 N HA 0.095 4.844 4.740 0.016 0.000 0.185 88 N C -0.650 174.677 175.510 -0.307 0.000 1.098 88 N CA 0.048 53.057 53.050 -0.068 0.000 0.872 88 N CB 0.311 38.763 38.487 -0.058 0.000 0.970 88 N HN -0.067 nan 8.380 nan 0.000 0.467 89 F N -0.045 119.937 119.950 0.053 0.000 2.588 89 F HA 0.204 4.740 4.527 0.015 0.000 0.310 89 F C -0.354 175.527 175.800 0.134 0.000 1.082 89 F CA -1.438 56.614 58.000 0.085 0.000 0.929 89 F CB 1.304 40.348 39.000 0.074 0.000 1.254 89 F HN -0.230 nan 8.300 nan 0.000 0.455 90 D N 3.076 123.679 120.400 0.339 0.000 2.383 90 D HA 0.190 4.840 4.640 0.016 0.000 0.245 90 D C 0.229 176.795 176.300 0.443 0.000 1.263 90 D CA 0.376 54.566 54.000 0.317 0.000 0.936 90 D CB 0.369 41.331 40.800 0.271 0.000 1.053 90 D HN 0.523 nan 8.370 nan 0.000 0.507 91 L N 2.706 124.163 121.223 0.391 0.000 2.741 91 L HA 0.042 4.392 4.340 0.016 0.000 0.237 91 L C 2.055 179.120 176.870 0.324 0.000 1.178 91 L CA -0.122 54.994 54.840 0.461 0.000 0.973 91 L CB -0.104 42.163 42.059 0.346 0.000 1.255 91 L HN 0.283 nan 8.230 nan 0.000 0.498 92 S N -1.705 114.131 115.700 0.227 0.000 2.474 92 S HA -0.123 4.356 4.470 0.016 0.000 0.235 92 S C 1.202 175.658 174.600 -0.240 0.000 0.997 92 S CA 0.720 58.931 58.200 0.019 0.000 0.949 92 S CB -0.269 62.945 63.200 0.025 0.000 0.766 92 S HN 0.492 nan 8.310 nan 0.000 0.517 93 H N -0.698 118.411 119.070 0.064 0.000 2.505 93 H HA 0.354 4.919 4.556 0.016 0.000 0.260 93 H C -1.443 173.726 175.328 -0.266 0.000 1.168 93 H CA -0.425 55.565 56.048 -0.097 0.000 0.945 93 H CB -0.065 29.609 29.762 -0.146 0.000 1.800 93 H HN 0.440 nan 8.280 nan 0.000 0.586 94 W N 1.975 123.353 121.300 0.129 0.000 3.032 94 W HA 0.333 5.004 4.660 0.018 0.000 0.335 94 W C -0.352 176.174 176.519 0.011 0.000 1.154 94 W CA -0.951 56.454 57.345 0.100 0.000 1.204 94 W CB 1.664 31.199 29.460 0.125 0.000 1.416 94 W HN -0.015 nan 8.180 nan 0.000 0.521 95 K N 1.169 121.711 120.400 0.236 0.000 2.295 95 K HA 0.896 5.225 4.320 0.016 0.000 0.239 95 K C -1.699 174.917 176.600 0.027 0.000 0.991 95 K CA -1.037 55.287 56.287 0.061 0.000 0.845 95 K CB 2.313 34.799 32.500 -0.023 0.000 1.197 95 K HN 0.436 nan 8.250 nan 0.000 0.441 96 L N 1.222 122.375 121.223 -0.117 0.000 2.322 96 L HA 0.325 4.675 4.340 0.016 0.000 0.281 96 L C -1.179 175.590 176.870 -0.168 0.000 1.014 96 L CA -0.086 54.646 54.840 -0.180 0.000 0.815 96 L CB 1.805 43.599 42.059 -0.442 0.000 1.247 96 L HN 0.713 nan 8.230 nan 0.000 0.421 97 Q N 5.067 124.800 119.800 -0.113 0.000 2.307 97 Q HA 0.603 4.952 4.340 0.016 0.000 0.262 97 Q C -1.205 174.729 176.000 -0.111 0.000 0.961 97 Q CA -0.485 55.248 55.803 -0.116 0.000 0.882 97 Q CB 2.252 30.925 28.738 -0.107 0.000 1.264 97 Q HN 0.622 nan 8.270 nan 0.000 0.446 98 L N 3.639 124.774 121.223 -0.148 0.000 2.332 98 L HA 0.507 4.857 4.340 0.016 0.000 0.269 98 L C -1.804 174.898 176.870 -0.280 0.000 1.016 98 L CA -1.960 52.745 54.840 -0.225 0.000 0.809 98 L CB 1.691 43.599 42.059 -0.251 0.000 1.280 98 L HN 0.528 nan 8.230 nan 0.000 0.447 99 P HA 0.080 nan 4.420 nan 0.000 0.266 99 P C -0.876 176.214 177.300 -0.350 0.000 1.561 99 P CA -0.228 62.669 63.100 -0.340 0.000 1.089 99 P CB -0.030 31.495 31.700 -0.292 0.000 1.534 100 D N 0.087 120.237 120.400 -0.417 0.000 2.369 100 D HA 0.016 4.665 4.640 0.016 0.000 0.241 100 D C 1.314 177.591 176.300 -0.038 0.000 1.271 100 D CA -0.271 53.665 54.000 -0.107 0.000 0.942 100 D CB 0.645 41.453 40.800 0.012 0.000 1.129 100 D HN -0.068 nan 8.370 nan 0.000 0.476 101 A N 0.787 123.625 122.820 0.029 0.000 1.940 101 A HA -0.232 4.097 4.320 0.016 0.000 0.219 101 A C 1.702 179.286 177.584 -0.001 0.000 1.176 101 A CA 1.241 53.290 52.037 0.020 0.000 0.631 101 A CB -0.575 18.449 19.000 0.039 0.000 0.814 101 A HN 0.673 nan 8.150 nan 0.000 0.446 102 N N 0.033 118.732 118.700 -0.002 0.000 2.268 102 N HA 0.005 4.755 4.740 0.016 0.000 0.204 102 N C -0.065 175.424 175.510 -0.035 0.000 1.124 102 N CA 0.995 54.038 53.050 -0.012 0.000 0.838 102 N CB -0.089 38.397 38.487 -0.002 0.000 0.994 102 N HN 0.624 nan 8.380 nan 0.000 0.489 103 T N -1.513 113.008 114.554 -0.056 0.000 3.549 103 T HA -0.197 4.163 4.350 0.016 0.000 0.398 103 T C 0.156 174.805 174.700 -0.084 0.000 0.766 103 T CA 0.402 62.452 62.100 -0.083 0.000 2.007 103 T CB -2.677 66.148 68.868 -0.071 0.000 1.727 103 T HN 0.082 nan 8.240 nan 0.000 0.693 104 T N 2.533 117.039 114.554 -0.081 0.000 2.932 104 T HA 0.283 4.643 4.350 0.016 0.000 0.312 104 T C 0.573 175.203 174.700 -0.117 0.000 1.071 104 T CA -0.114 61.939 62.100 -0.078 0.000 1.128 104 T CB 0.624 69.465 68.868 -0.045 0.000 0.984 104 T HN 0.655 nan 8.240 nan 0.000 0.549 105 E N 1.685 121.812 120.200 -0.122 0.000 2.183 105 E HA 0.407 4.766 4.350 0.016 0.000 0.271 105 E C -0.570 175.913 176.600 -0.196 0.000 0.919 105 E CA -0.849 55.459 56.400 -0.153 0.000 0.781 105 E CB 1.352 30.977 29.700 -0.125 0.000 1.140 105 E HN 0.318 nan 8.360 nan 0.000 0.402 106 I N 2.438 122.841 120.570 -0.278 0.000 2.354 106 I HA 0.112 4.291 4.170 0.016 0.000 0.292 106 I C 0.787 176.770 176.117 -0.223 0.000 0.989 106 I CA -0.609 60.480 61.300 -0.353 0.000 1.188 106 I CB 1.012 38.583 38.000 -0.716 0.000 1.342 106 I HN 0.482 nan 8.210 nan 0.000 0.457 107 S N 4.030 119.640 115.700 -0.151 0.000 2.584 107 S HA 0.158 4.638 4.470 0.016 0.000 0.270 107 S C 1.234 175.800 174.600 -0.058 0.000 1.346 107 S CA -0.363 57.784 58.200 -0.088 0.000 1.018 107 S CB 0.976 64.138 63.200 -0.063 0.000 0.899 107 S HN 0.586 nan 8.310 nan 0.000 0.542 108 S N 1.997 117.681 115.700 -0.027 0.000 2.374 108 S HA -0.151 4.328 4.470 0.016 0.000 0.227 108 S C 2.253 176.864 174.600 0.018 0.000 1.037 108 S CA 1.339 59.545 58.200 0.011 0.000 1.024 108 S CB -1.145 62.041 63.200 -0.022 0.000 0.861 108 S HN 0.954 nan 8.310 nan 0.000 0.456 109 A N 2.545 125.363 122.820 -0.003 0.000 1.902 109 A HA -0.133 4.196 4.320 0.016 0.000 0.217 109 A C 1.961 179.567 177.584 0.037 0.000 1.181 109 A CA 1.499 53.544 52.037 0.014 0.000 0.623 109 A CB -0.622 18.380 19.000 0.002 0.000 0.818 109 A HN 0.434 nan 8.150 nan 0.000 0.443 110 N N 0.070 118.783 118.700 0.023 0.000 2.244 110 N HA -0.043 4.706 4.740 0.016 0.000 0.183 110 N C 1.639 177.216 175.510 0.111 0.000 1.016 110 N CA 1.012 54.093 53.050 0.053 0.000 0.866 110 N CB -0.425 38.068 38.487 0.011 0.000 0.980 110 N HN 0.517 nan 8.380 nan 0.000 0.430 111 L N 0.122 121.393 121.223 0.081 0.000 2.046 111 L HA -0.084 4.266 4.340 0.016 0.000 0.208 111 L C 2.386 179.373 176.870 0.194 0.000 1.077 111 L CA 1.386 56.326 54.840 0.166 0.000 0.747 111 L CB -0.850 41.279 42.059 0.115 0.000 0.896 111 L HN 0.194 nan 8.230 nan 0.000 0.432 112 G N -0.203 108.682 108.800 0.141 0.000 2.448 112 G HA2 -0.171 3.799 3.960 0.016 0.000 0.219 112 G HA3 -0.171 3.799 3.960 0.016 0.000 0.219 112 G C 1.502 176.471 174.900 0.116 0.000 1.127 112 G CA 0.297 45.475 45.100 0.130 0.000 0.766 112 G HN 0.271 nan 8.290 nan 0.000 0.552 113 L N 0.155 121.445 121.223 0.112 0.000 2.591 113 L HA 0.299 4.649 4.340 0.016 0.000 0.228 113 L C 1.753 178.693 176.870 0.115 0.000 1.133 113 L CA 0.499 55.398 54.840 0.098 0.000 0.880 113 L CB 0.245 42.355 42.059 0.084 0.000 1.033 113 L HN 0.341 nan 8.230 nan 0.000 0.450 114 G N -1.139 107.752 108.800 0.153 0.000 2.135 114 G HA2 -0.333 3.637 3.960 0.016 0.000 0.183 114 G HA3 -0.333 3.637 3.960 0.016 0.000 0.183 114 G C 0.077 175.080 174.900 0.170 0.000 1.004 114 G CA -0.483 44.704 45.100 0.144 0.000 0.677 114 G HN 0.242 nan 8.290 nan 0.000 0.512 115 Y N 1.297 121.674 120.300 0.129 0.000 2.811 115 Y HA 0.405 4.964 4.550 0.016 0.000 0.334 115 Y C 0.620 176.663 175.900 0.237 0.000 1.247 115 Y CA 1.710 59.898 58.100 0.146 0.000 1.526 115 Y CB 0.780 39.303 38.460 0.105 0.000 1.284 115 Y HN 0.382 nan 8.280 nan 0.000 0.586 116 T N 4.678 118.815 114.554 -0.694 0.000 2.932 116 T HA 0.633 4.993 4.350 0.016 0.000 0.318 116 T C -1.261 173.090 174.700 -0.582 0.000 1.265 116 T CA -0.010 61.816 62.100 -0.456 0.000 1.036 116 T CB 0.658 69.436 68.868 -0.150 0.000 1.209 116 T HN 1.042 nan 8.240 nan 0.000 0.484 117 S N 2.348 117.899 115.700 -0.248 0.000 2.724 117 S HA 0.297 4.777 4.470 0.016 0.000 0.278 117 S C 0.959 175.546 174.600 -0.023 0.000 1.190 117 S CA -0.145 57.980 58.200 -0.126 0.000 0.860 117 S CB 0.960 64.175 63.200 0.026 0.000 1.206 117 S HN 0.929 nan 8.310 nan 0.000 0.507 118 Q N -0.189 119.508 119.800 -0.172 0.000 2.291 118 Q HA -0.104 4.246 4.340 0.016 0.000 0.206 118 Q C 0.723 176.808 176.000 0.142 0.000 0.976 118 Q CA 1.637 57.302 55.803 -0.230 0.000 0.875 118 Q CB -0.754 27.706 28.738 -0.462 0.000 0.927 118 Q HN 0.781 nan 8.270 nan 0.000 0.450 119 Y N -0.675 119.922 120.300 0.494 0.000 2.500 119 Y HA 0.292 4.851 4.550 0.015 0.000 0.270 119 Y C -0.128 176.082 175.900 0.517 0.000 1.134 119 Y CA -0.347 58.097 58.100 0.574 0.000 1.293 119 Y CB 0.576 39.301 38.460 0.442 0.000 1.063 119 Y HN 0.169 nan 8.280 nan 0.000 0.534 120 F N 1.202 121.360 119.950 0.347 0.000 2.881 120 F HA 0.440 4.977 4.527 0.016 0.000 0.348 120 F C -1.564 174.244 175.800 0.014 0.000 1.240 120 F CA -1.623 56.398 58.000 0.035 0.000 1.130 120 F CB 0.425 39.528 39.000 0.172 0.000 1.417 120 F HN -0.063 nan 8.300 nan 0.000 0.585 121 Y N 1.099 121.060 120.300 -0.566 0.000 2.689 121 Y HA 0.685 5.243 4.550 0.015 0.000 0.333 121 Y C -1.410 174.207 175.900 -0.473 0.000 1.208 121 Y CA -1.450 56.392 58.100 -0.431 0.000 1.055 121 Y CB 0.952 39.271 38.460 -0.236 0.000 1.304 121 Y HN 0.251 nan 8.280 nan 0.000 0.455 122 T N 2.643 117.126 114.554 -0.118 0.000 2.743 122 T HA 0.198 4.558 4.350 0.016 0.000 0.293 122 T C -0.650 174.087 174.700 0.062 0.000 0.945 122 T CA -0.176 61.850 62.100 -0.124 0.000 1.030 122 T CB 0.576 69.404 68.868 -0.067 0.000 0.912 122 T HN 0.615 nan 8.240 nan 0.000 0.483 123 D N 1.349 121.745 120.400 -0.006 0.000 2.433 123 D HA 0.135 4.784 4.640 0.016 0.000 0.255 123 D C 1.736 178.065 176.300 0.048 0.000 1.226 123 D CA -0.254 53.805 54.000 0.099 0.000 1.015 123 D CB 1.014 41.851 40.800 0.062 0.000 1.091 123 D HN 0.531 nan 8.370 nan 0.000 0.527 124 T N -2.003 112.580 114.554 0.048 0.000 3.007 124 T HA -0.179 4.181 4.350 0.016 0.000 0.270 124 T C 0.868 175.592 174.700 0.040 0.000 1.107 124 T CA 1.159 63.277 62.100 0.030 0.000 1.118 124 T CB -0.196 68.683 68.868 0.019 0.000 0.889 124 T HN 0.443 nan 8.240 nan 0.000 0.506 125 D N 0.680 121.119 120.400 0.064 0.000 2.328 125 D HA 0.253 4.902 4.640 0.016 0.000 0.226 125 D C 1.630 178.014 176.300 0.141 0.000 1.066 125 D CA 0.387 54.451 54.000 0.107 0.000 0.861 125 D CB -0.738 40.164 40.800 0.170 0.000 0.912 125 D HN 0.556 nan 8.370 nan 0.000 0.521 126 G N -0.394 108.451 108.800 0.075 0.000 2.205 126 G HA2 -0.228 3.742 3.960 0.016 0.000 0.261 126 G HA3 -0.228 3.742 3.960 0.016 0.000 0.261 126 G C 0.563 175.488 174.900 0.043 0.000 0.980 126 G CA 0.179 45.319 45.100 0.066 0.000 0.632 126 G HN 0.860 nan 8.290 nan 0.000 0.533 127 A N 0.385 123.169 122.820 -0.061 0.000 2.425 127 A HA 0.669 4.999 4.320 0.016 0.000 0.249 127 A C 0.678 178.067 177.584 -0.325 0.000 1.084 127 A CA 0.740 52.579 52.037 -0.331 0.000 0.781 127 A CB 0.328 18.924 19.000 -0.673 0.000 1.019 127 A HN 1.337 nan 8.150 nan 0.000 0.490 128 M N 2.884 122.255 119.600 -0.382 0.000 2.251 128 M HA 0.240 4.730 4.480 0.016 0.000 0.346 128 M C -0.760 175.029 176.300 -0.851 0.000 1.499 128 M CA 0.712 55.550 55.300 -0.770 0.000 1.128 128 M CB -0.086 31.841 32.600 -1.122 0.000 1.809 128 M HN 0.625 nan 8.290 nan 0.000 0.464 129 T N 6.259 120.183 114.554 -1.050 0.000 2.792 129 T HA 0.558 4.917 4.350 0.016 0.000 0.280 129 T C -1.169 173.017 174.700 -0.856 0.000 0.990 129 T CA -0.257 61.321 62.100 -0.870 0.000 0.960 129 T CB 0.559 68.762 68.868 -1.109 0.000 0.939 129 T HN 0.463 nan 8.240 nan 0.000 0.439 130 F N 2.286 122.100 119.950 -0.228 0.000 2.426 130 F HA 0.567 5.102 4.527 0.015 0.000 0.348 130 F C -0.414 175.480 175.800 0.156 0.000 1.124 130 F CA -1.044 56.978 58.000 0.037 0.000 1.008 130 F CB 1.261 40.286 39.000 0.042 0.000 1.139 130 F HN 0.581 nan 8.300 nan 0.000 0.452 131 W N 4.354 125.825 121.300 0.284 0.000 2.632 131 W HA 0.800 5.468 4.660 0.013 0.000 0.328 131 W C -1.642 175.089 176.519 0.354 0.000 1.044 131 W CA -1.019 56.493 57.345 0.279 0.000 1.225 131 W CB 1.723 31.358 29.460 0.292 0.000 1.396 131 W HN 0.635 nan 8.180 nan 0.000 0.499 132 A N 7.893 130.261 122.820 -0.754 0.000 2.459 132 A HA 0.690 5.019 4.320 0.016 0.000 0.296 132 A C -2.949 174.072 177.584 -0.938 0.000 1.039 132 A CA -1.438 50.167 52.037 -0.720 0.000 0.698 132 A CB 1.948 20.805 19.000 -0.238 0.000 1.261 132 A HN 0.387 nan 8.150 nan 0.000 0.405 133 P HA 0.237 nan 4.420 nan 0.000 0.284 133 P C 0.914 178.122 177.300 -0.153 0.000 1.258 133 P CA -0.024 62.839 63.100 -0.395 0.000 0.824 133 P CB 1.250 32.836 31.700 -0.189 0.000 1.038 134 T N -2.730 111.796 114.554 -0.047 0.000 2.962 134 T HA -0.101 4.259 4.350 0.016 0.000 0.270 134 T C 1.239 175.955 174.700 0.027 0.000 1.088 134 T CA 1.746 63.852 62.100 0.010 0.000 1.127 134 T CB -1.500 67.392 68.868 0.040 0.000 0.883 134 T HN 0.519 nan 8.240 nan 0.000 0.493 135 T N -0.963 113.607 114.554 0.026 0.000 3.188 135 T HA 0.446 4.806 4.350 0.016 0.000 0.250 135 T C 1.126 175.842 174.700 0.027 0.000 1.077 135 T CA -0.221 61.901 62.100 0.036 0.000 0.967 135 T CB -0.303 68.598 68.868 0.055 0.000 1.006 135 T HN 0.493 nan 8.240 nan 0.000 0.552 136 G N 0.490 109.292 108.800 0.003 0.000 2.667 136 G HA2 0.482 4.452 3.960 0.016 0.000 0.250 136 G HA3 0.482 4.452 3.960 0.016 0.000 0.250 136 G C 0.501 175.396 174.900 -0.007 0.000 1.212 136 G CA -0.425 44.668 45.100 -0.013 0.000 0.874 136 G HN 0.525 nan 8.290 nan 0.000 0.561 137 G N -0.829 107.957 108.800 -0.023 0.000 2.544 137 G HA2 0.478 4.447 3.960 0.016 0.000 0.242 137 G HA3 0.478 4.447 3.960 0.016 0.000 0.242 137 G C 0.341 175.232 174.900 -0.016 0.000 1.247 137 G CA 0.629 45.717 45.100 -0.020 0.000 0.840 137 G HN 1.028 nan 8.290 nan 0.000 0.578 138 T N -1.759 112.791 114.554 -0.008 0.000 2.887 138 T HA 0.658 5.018 4.350 0.016 0.000 0.288 138 T C 0.535 175.230 174.700 -0.009 0.000 1.021 138 T CA -0.193 61.913 62.100 0.010 0.000 1.000 138 T CB 1.526 70.405 68.868 0.017 0.000 1.034 138 T HN 0.823 nan 8.240 nan 0.000 0.467 139 T N 0.036 114.583 114.554 -0.011 0.000 2.726 139 T HA 0.495 4.854 4.350 0.016 0.000 0.294 139 T C 1.890 176.579 174.700 -0.018 0.000 1.013 139 T CA -0.313 61.768 62.100 -0.032 0.000 0.996 139 T CB 0.127 68.959 68.868 -0.060 0.000 1.016 139 T HN 0.954 nan 8.240 nan 0.000 0.529 140 A N 1.003 123.807 122.820 -0.027 0.000 1.972 140 A HA -0.053 4.277 4.320 0.016 0.000 0.219 140 A C 1.782 179.362 177.584 -0.007 0.000 1.169 140 A CA 1.061 53.087 52.037 -0.019 0.000 0.635 140 A CB -0.605 18.380 19.000 -0.025 0.000 0.810 140 A HN 0.828 nan 8.150 nan 0.000 0.446 141 N N -0.448 118.254 118.700 0.004 0.000 2.401 141 N HA 0.157 4.906 4.740 0.016 0.000 0.264 141 N C -0.568 174.975 175.510 0.054 0.000 1.238 141 N CA 0.280 53.344 53.050 0.024 0.000 0.889 141 N CB 0.806 39.313 38.487 0.033 0.000 1.196 141 N HN 0.319 nan 8.380 nan 0.000 0.511 142 S N -0.642 115.089 115.700 0.052 0.000 2.570 142 S HA 0.376 4.855 4.470 0.016 0.000 0.286 142 S C 0.847 175.460 174.600 0.022 0.000 1.099 142 S CA -0.526 57.736 58.200 0.103 0.000 0.913 142 S CB 1.203 64.521 63.200 0.195 0.000 1.085 142 S HN 0.145 nan 8.310 nan 0.000 0.480 143 S N 1.471 117.149 115.700 -0.036 0.000 2.558 143 S HA 0.292 4.772 4.470 0.016 0.000 0.217 143 S C -0.354 173.971 174.600 -0.458 0.000 0.975 143 S CA 0.092 58.089 58.200 -0.337 0.000 0.912 143 S CB -0.384 62.479 63.200 -0.561 0.000 0.776 143 S HN 0.682 nan 8.310 nan 0.000 0.526 144 Y N 1.240 121.611 120.300 0.118 0.000 2.534 144 Y HA 0.529 5.089 4.550 0.017 0.000 0.345 144 Y C -2.882 173.132 175.900 0.189 0.000 1.031 144 Y CA -2.502 55.654 58.100 0.093 0.000 1.022 144 Y CB 1.989 40.412 38.460 -0.061 0.000 1.292 144 Y HN -0.105 nan 8.280 nan 0.000 0.459 145 P HA 0.412 nan 4.420 nan 0.000 0.278 145 P C -1.346 176.077 177.300 0.205 0.000 1.258 145 P CA -0.574 62.618 63.100 0.154 0.000 0.811 145 P CB 1.830 33.555 31.700 0.041 0.000 1.063 146 R N -0.947 119.606 120.500 0.088 0.000 2.707 146 R HA 0.666 5.016 4.340 0.016 0.000 0.272 146 R C -1.529 174.763 176.300 -0.012 0.000 1.011 146 R CA -0.840 55.306 56.100 0.077 0.000 0.893 146 R CB 1.018 31.331 30.300 0.021 0.000 1.233 146 R HN 0.302 nan 8.270 nan 0.000 0.464 147 S N 0.837 116.560 115.700 0.038 0.000 2.667 147 S HA 0.289 4.769 4.470 0.016 0.000 0.304 147 S C -1.228 173.435 174.600 0.104 0.000 1.135 147 S CA -0.467 57.816 58.200 0.139 0.000 1.125 147 S CB 0.548 63.947 63.200 0.331 0.000 0.996 147 S HN 0.620 nan 8.310 nan 0.000 0.474 148 E N 4.424 124.634 120.200 0.016 0.000 2.321 148 E HA 0.398 4.758 4.350 0.016 0.000 0.278 148 E C -1.283 175.291 176.600 -0.044 0.000 0.902 148 E CA -0.666 55.654 56.400 -0.132 0.000 0.758 148 E CB 1.222 30.839 29.700 -0.138 0.000 1.213 148 E HN 0.574 nan 8.360 nan 0.000 0.426 149 L N 2.977 124.155 121.223 -0.075 0.000 2.395 149 L HA 0.486 4.835 4.340 0.016 0.000 0.269 149 L C 0.342 177.367 176.870 0.259 0.000 1.133 149 L CA -0.527 54.338 54.840 0.041 0.000 0.812 149 L CB 0.757 42.659 42.059 -0.262 0.000 1.125 149 L HN 0.306 nan 8.230 nan 0.000 0.452 150 R N 3.320 124.073 120.500 0.422 0.000 2.476 150 R HA 0.217 4.566 4.340 0.016 0.000 0.305 150 R C -0.763 175.792 176.300 0.427 0.000 0.965 150 R CA -0.581 55.748 56.100 0.382 0.000 0.867 150 R CB 1.529 31.858 30.300 0.047 0.000 1.176 150 R HN 0.721 nan 8.270 nan 0.000 0.447 151 E N 4.652 125.073 120.200 0.368 0.000 2.384 151 E HA 0.043 4.403 4.350 0.016 0.000 0.266 151 E C -0.626 175.944 176.600 -0.051 0.000 1.012 151 E CA 0.161 56.488 56.400 -0.122 0.000 0.901 151 E CB 0.590 30.277 29.700 -0.020 0.000 0.967 151 E HN 0.356 nan 8.360 nan 0.000 0.435 152 M N 6.695 126.250 119.600 -0.075 0.000 1.987 152 M HA 0.142 4.631 4.480 0.016 0.000 0.298 152 M C 0.645 177.017 176.300 0.121 0.000 0.892 152 M CA -0.300 54.996 55.300 -0.006 0.000 0.885 152 M CB 1.008 33.597 32.600 -0.018 0.000 1.469 152 M HN 0.712 nan 8.290 nan 0.000 0.389 153 L N 0.599 121.887 121.223 0.110 0.000 2.081 153 L HA -0.151 4.199 4.340 0.016 0.000 0.212 153 L C 0.869 177.867 176.870 0.212 0.000 1.080 153 L CA 1.438 56.357 54.840 0.132 0.000 0.754 153 L CB -0.159 41.936 42.059 0.060 0.000 0.893 153 L HN 0.602 nan 8.230 nan 0.000 0.433 154 D N -0.674 119.794 120.400 0.114 0.000 2.453 154 D HA 0.166 4.815 4.640 0.016 0.000 0.238 154 D C -1.863 174.445 176.300 0.014 0.000 1.088 154 D CA -2.275 51.770 54.000 0.075 0.000 0.854 154 D CB 1.714 42.533 40.800 0.032 0.000 1.076 154 D HN -0.139 nan 8.370 nan 0.000 0.533 155 P HA -0.082 nan 4.420 nan 0.000 0.228 155 P C 0.863 178.129 177.300 -0.056 0.000 1.151 155 P CA 0.698 63.750 63.100 -0.080 0.000 0.770 155 P CB 0.159 31.764 31.700 -0.158 0.000 0.786 156 S N -2.511 113.165 115.700 -0.040 0.000 2.554 156 S HA 0.134 4.613 4.470 0.016 0.000 0.226 156 S C 0.441 175.020 174.600 -0.035 0.000 0.980 156 S CA -0.528 57.651 58.200 -0.035 0.000 0.939 156 S CB -0.787 62.398 63.200 -0.025 0.000 0.832 156 S HN 0.122 nan 8.310 nan 0.000 0.486 157 N N 0.865 119.543 118.700 -0.037 0.000 2.747 157 N HA 0.096 4.845 4.740 0.016 0.000 0.262 157 N C 0.359 175.834 175.510 -0.059 0.000 1.261 157 N CA 0.305 53.330 53.050 -0.043 0.000 0.809 157 N CB 1.180 39.650 38.487 -0.029 0.000 1.450 157 N HN 0.192 nan 8.380 nan 0.000 0.560 158 S N 2.331 117.978 115.700 -0.087 0.000 2.547 158 S HA -0.078 4.402 4.470 0.016 0.000 0.235 158 S C 1.086 175.607 174.600 -0.131 0.000 0.980 158 S CA 0.602 58.720 58.200 -0.136 0.000 0.941 158 S CB -0.087 63.008 63.200 -0.175 0.000 0.763 158 S HN 0.578 nan 8.310 nan 0.000 0.532 159 K N 0.808 121.156 120.400 -0.086 0.000 2.487 159 K HA 0.195 4.525 4.320 0.016 0.000 0.192 159 K C -0.406 176.162 176.600 -0.054 0.000 1.027 159 K CA 0.075 56.320 56.287 -0.070 0.000 1.054 159 K CB 0.224 32.692 32.500 -0.053 0.000 0.824 159 K HN 0.262 nan 8.250 nan 0.000 0.510 160 V N 2.753 122.640 119.914 -0.045 0.000 2.368 160 V HA 0.135 4.264 4.120 0.016 0.000 0.266 160 V C -0.464 175.619 176.094 -0.019 0.000 1.045 160 V CA -0.492 61.795 62.300 -0.022 0.000 0.899 160 V CB 0.472 32.292 31.823 -0.005 0.000 1.006 160 V HN 0.275 nan 8.190 nan 0.000 0.470 161 N N 3.568 122.253 118.700 -0.025 0.000 2.774 161 N HA 0.637 5.386 4.740 0.016 0.000 0.264 161 N C -1.099 174.398 175.510 -0.021 0.000 1.415 161 N CA -0.919 52.097 53.050 -0.056 0.000 0.815 161 N CB 1.838 40.250 38.487 -0.126 0.000 1.514 161 N HN 0.692 nan 8.380 nan 0.000 0.523 162 W N -0.412 120.834 121.300 -0.091 0.000 2.578 162 W HA 0.847 5.516 4.660 0.015 0.000 0.364 162 W C -0.324 176.165 176.519 -0.051 0.000 1.144 162 W CA -1.027 56.215 57.345 -0.171 0.000 1.242 162 W CB 0.196 29.409 29.460 -0.410 0.000 1.382 162 W HN 0.512 nan 8.180 nan 0.000 0.625 163 G N -0.122 108.859 108.800 0.301 0.000 2.820 163 G HA2 0.363 4.332 3.960 0.016 0.000 0.291 163 G HA3 0.363 4.332 3.960 0.016 0.000 0.291 163 G C 0.173 175.357 174.900 0.474 0.000 1.323 163 G CA -0.698 44.625 45.100 0.372 0.000 1.055 163 G HN 0.830 nan 8.290 nan 0.000 0.520 164 W N -0.657 120.884 121.300 0.401 0.000 2.467 164 W HA 0.097 4.766 4.660 0.015 0.000 0.275 164 W C 0.129 176.822 176.519 0.290 0.000 1.239 164 W CA -0.022 57.520 57.345 0.328 0.000 1.266 164 W CB -0.426 29.185 29.460 0.252 0.000 1.112 164 W HN 0.359 nan 8.180 nan 0.000 0.576 165 Q N 0.859 120.338 119.800 -0.534 0.000 2.260 165 Q HA 0.478 4.828 4.340 0.016 0.000 0.242 165 Q C 0.683 176.650 176.000 -0.055 0.000 0.932 165 Q CA 0.583 56.032 55.803 -0.589 0.000 0.891 165 Q CB 1.330 29.558 28.738 -0.849 0.000 1.222 165 Q HN 0.218 nan 8.270 nan 0.000 0.453 166 G N 0.625 109.352 108.800 -0.123 0.000 2.681 166 G HA2 -0.203 3.767 3.960 0.016 0.000 0.220 166 G HA3 -0.203 3.767 3.960 0.016 0.000 0.220 166 G C -0.821 173.907 174.900 -0.286 0.000 1.353 166 G CA -0.576 44.423 45.100 -0.167 0.000 0.872 166 G HN 0.571 nan 8.290 nan 0.000 0.557 167 T N 1.465 115.688 114.554 -0.552 0.000 2.824 167 T HA 0.708 5.068 4.350 0.016 0.000 0.282 167 T C -0.859 173.332 174.700 -0.848 0.000 0.993 167 T CA -0.469 61.332 62.100 -0.498 0.000 0.967 167 T CB 1.147 69.859 68.868 -0.260 0.000 0.960 167 T HN 0.653 nan 8.240 nan 0.000 0.441 168 H N 1.986 120.955 119.070 -0.170 0.000 3.013 168 H HA 0.425 4.990 4.556 0.016 0.000 0.326 168 H C -0.818 174.432 175.328 -0.130 0.000 0.973 168 H CA -0.537 55.271 56.048 -0.400 0.000 1.369 168 H CB 1.584 30.730 29.762 -1.027 0.000 1.598 168 H HN 0.469 nan 8.280 nan 0.000 0.518 169 T N 3.636 118.127 114.554 -0.106 0.000 2.879 169 T HA 0.335 4.694 4.350 0.016 0.000 0.290 169 T C 0.082 174.565 174.700 -0.362 0.000 0.993 169 T CA -0.639 61.410 62.100 -0.084 0.000 0.975 169 T CB 1.971 70.766 68.868 -0.122 0.000 0.981 169 T HN 0.470 nan 8.240 nan 0.000 0.439 170 M N 3.426 122.661 119.600 -0.608 0.000 2.268 170 M HA 0.557 5.047 4.480 0.016 0.000 0.344 170 M C -1.183 174.965 176.300 -0.252 0.000 1.106 170 M CA -0.477 54.433 55.300 -0.649 0.000 1.010 170 M CB 0.964 32.847 32.600 -1.195 0.000 1.649 170 M HN 0.349 nan 8.290 nan 0.000 0.443 171 K N 5.126 125.449 120.400 -0.129 0.000 2.324 171 K HA 0.737 5.067 4.320 0.016 0.000 0.253 171 K C -1.616 174.995 176.600 0.019 0.000 0.932 171 K CA -0.803 55.460 56.287 -0.040 0.000 0.799 171 K CB 2.144 34.631 32.500 -0.022 0.000 1.154 171 K HN 0.659 nan 8.250 nan 0.000 0.425 172 L N -1.165 120.087 121.223 0.048 0.000 2.479 172 L HA 0.675 5.025 4.340 0.016 0.000 0.255 172 L C -0.806 176.139 176.870 0.124 0.000 1.026 172 L CA -0.701 54.196 54.840 0.096 0.000 0.842 172 L CB 1.909 44.019 42.059 0.085 0.000 1.444 172 L HN 0.553 nan 8.230 nan 0.000 0.409 173 S N -0.822 114.967 115.700 0.148 0.000 2.538 173 S HA 1.041 5.520 4.470 0.016 0.000 0.288 173 S C -0.322 174.364 174.600 0.143 0.000 1.108 173 S CA 0.055 58.340 58.200 0.142 0.000 0.971 173 S CB 1.448 64.716 63.200 0.115 0.000 1.041 173 S HN 1.680 nan 8.310 nan 0.000 0.483 174 G N 1.211 109.982 108.800 -0.048 0.000 2.489 174 G HA2 0.713 4.682 3.960 0.016 0.000 0.305 174 G HA3 0.713 4.682 3.960 0.016 0.000 0.305 174 G C -2.007 172.417 174.900 -0.794 0.000 1.311 174 G CA -0.817 44.158 45.100 -0.207 0.000 0.813 174 G HN 1.091 nan 8.290 nan 0.000 0.480 175 K N -1.460 118.569 120.400 -0.618 0.000 2.575 175 K HA 0.711 5.041 4.320 0.016 0.000 0.279 175 K C -1.495 174.933 176.600 -0.288 0.000 0.969 175 K CA -0.793 55.127 56.287 -0.613 0.000 0.868 175 K CB 1.734 34.094 32.500 -0.233 0.000 1.457 175 K HN 0.431 nan 8.250 nan 0.000 0.426 176 T N 1.738 116.094 114.554 -0.329 0.000 2.767 176 T HA 0.250 4.610 4.350 0.016 0.000 0.284 176 T C 0.611 175.194 174.700 -0.196 0.000 0.973 176 T CA -0.685 61.181 62.100 -0.391 0.000 0.996 176 T CB 1.482 69.720 68.868 -1.050 0.000 0.927 176 T HN 0.443 nan 8.240 nan 0.000 0.456 177 V N 2.548 122.417 119.914 -0.075 0.000 2.795 177 V HA 0.207 4.337 4.120 0.016 0.000 0.243 177 V C 0.717 176.841 176.094 0.051 0.000 1.069 177 V CA 0.811 63.115 62.300 0.006 0.000 1.089 177 V CB 0.130 31.970 31.823 0.028 0.000 0.756 177 V HN 0.786 nan 8.190 nan 0.000 0.471 178 Q N -0.267 119.573 119.800 0.067 0.000 2.309 178 Q HA 0.552 4.901 4.340 0.016 0.000 0.273 178 Q C -1.954 174.109 176.000 0.105 0.000 1.040 178 Q CA -0.454 55.412 55.803 0.106 0.000 0.834 178 Q CB 2.305 31.130 28.738 0.145 0.000 1.345 178 Q HN 0.333 nan 8.270 nan 0.000 0.414 179 L N 4.103 125.396 121.223 0.117 0.000 2.322 179 L HA 0.696 5.045 4.340 0.016 0.000 0.269 179 L C -2.036 174.889 176.870 0.091 0.000 1.012 179 L CA -2.052 52.855 54.840 0.111 0.000 0.815 179 L CB 1.794 43.939 42.059 0.143 0.000 1.295 179 L HN 0.630 nan 8.230 nan 0.000 0.438 180 P HA 0.144 nan 4.420 nan 0.000 0.277 180 P C 0.115 177.448 177.300 0.055 0.000 1.276 180 P CA -0.389 62.744 63.100 0.055 0.000 0.788 180 P CB 0.783 32.499 31.700 0.027 0.000 1.114 181 S N -0.100 115.631 115.700 0.052 0.000 2.400 181 S HA -0.146 4.333 4.470 0.016 0.000 0.232 181 S C 1.933 176.555 174.600 0.037 0.000 1.025 181 S CA 1.900 60.129 58.200 0.047 0.000 0.993 181 S CB -1.012 62.215 63.200 0.046 0.000 0.808 181 S HN 0.744 nan 8.310 nan 0.000 0.478 182 S N 0.728 116.446 115.700 0.029 0.000 2.474 182 S HA 0.167 4.647 4.470 0.016 0.000 0.235 182 S C 1.626 176.232 174.600 0.011 0.000 0.997 182 S CA 0.969 59.178 58.200 0.016 0.000 0.949 182 S CB -0.563 62.637 63.200 -0.001 0.000 0.766 182 S HN 0.870 nan 8.310 nan 0.000 0.517 183 G N 0.712 109.528 108.800 0.027 0.000 2.136 183 G HA2 -0.264 3.705 3.960 0.016 0.000 0.242 183 G HA3 -0.264 3.705 3.960 0.016 0.000 0.242 183 G C -0.179 174.744 174.900 0.038 0.000 0.989 183 G CA 0.405 45.529 45.100 0.040 0.000 0.682 183 G HN 0.818 nan 8.290 nan 0.000 0.522 184 K N 0.189 120.597 120.400 0.014 0.000 2.513 184 K HA 0.709 5.038 4.320 0.016 0.000 0.251 184 K C -0.189 176.386 176.600 -0.041 0.000 0.939 184 K CA -1.063 55.218 56.287 -0.009 0.000 0.793 184 K CB 1.560 34.018 32.500 -0.070 0.000 1.241 184 K HN 0.678 nan 8.250 nan 0.000 0.431 185 I N 0.848 121.432 120.570 0.024 0.000 3.074 185 I HA 0.560 4.740 4.170 0.016 0.000 0.310 185 I C -1.193 174.919 176.117 -0.008 0.000 1.153 185 I CA -1.300 59.978 61.300 -0.037 0.000 0.993 185 I CB 2.111 40.116 38.000 0.009 0.000 1.237 185 I HN 0.479 nan 8.210 nan 0.000 0.443 186 I N 3.413 123.958 120.570 -0.042 0.000 2.354 186 I HA 0.277 4.456 4.170 0.016 0.000 0.292 186 I C 0.831 176.979 176.117 0.051 0.000 0.989 186 I CA -0.647 60.672 61.300 0.031 0.000 1.188 186 I CB 2.029 40.078 38.000 0.081 0.000 1.342 186 I HN 0.638 nan 8.210 nan 0.000 0.457 187 V N 2.634 122.562 119.914 0.023 0.000 3.605 187 V HA 0.680 4.809 4.120 0.016 0.000 0.284 187 V C 0.445 176.517 176.094 -0.036 0.000 1.386 187 V CA 0.220 62.502 62.300 -0.029 0.000 1.053 187 V CB 0.143 31.954 31.823 -0.021 0.000 0.857 187 V HN 0.700 nan 8.190 nan 0.000 0.436 188 A N -0.096 122.732 122.820 0.014 0.000 2.608 188 A HA 0.816 5.146 4.320 0.016 0.000 0.292 188 A C -1.343 176.304 177.584 0.105 0.000 1.066 188 A CA -0.667 51.402 52.037 0.053 0.000 0.676 188 A CB 1.651 20.678 19.000 0.045 0.000 1.277 188 A HN 0.372 nan 8.150 nan 0.000 0.413 189 Q N -0.100 119.805 119.800 0.176 0.000 2.462 189 Q HA 0.599 4.948 4.340 0.016 0.000 0.285 189 Q C -1.730 174.421 176.000 0.251 0.000 1.035 189 Q CA -0.947 54.955 55.803 0.164 0.000 0.799 189 Q CB 2.278 31.107 28.738 0.151 0.000 1.452 189 Q HN 0.526 nan 8.270 nan 0.000 0.404 190 I N 1.331 121.962 120.570 0.103 0.000 2.362 190 I HA 0.262 4.441 4.170 0.016 0.000 0.289 190 I C -0.500 175.508 176.117 -0.182 0.000 0.994 190 I CA -0.401 60.883 61.300 -0.027 0.000 1.158 190 I CB 1.040 38.935 38.000 -0.175 0.000 1.315 190 I HN 0.468 nan 8.210 nan 0.000 0.451 191 H N 4.560 123.351 119.070 -0.464 0.000 2.469 191 H HA 0.602 5.167 4.556 0.016 0.000 0.342 191 H C 0.019 174.989 175.328 -0.596 0.000 1.115 191 H CA -0.460 55.258 56.048 -0.549 0.000 1.204 191 H CB 1.908 31.175 29.762 -0.824 0.000 1.492 191 H HN 0.732 nan 8.280 nan 0.000 0.499 192 G N 3.174 111.833 108.800 -0.234 0.000 2.572 192 G HA2 0.428 4.398 3.960 0.016 0.000 0.261 192 G HA3 0.428 4.398 3.960 0.016 0.000 0.261 192 G C -0.618 174.235 174.900 -0.077 0.000 1.197 192 G CA -0.383 44.582 45.100 -0.225 0.000 0.870 192 G HN 0.632 nan 8.290 nan 0.000 0.548 193 I N 0.025 120.473 120.570 -0.202 0.000 2.842 193 I HA 0.291 4.471 4.170 0.016 0.000 0.297 193 I C -0.493 175.546 176.117 -0.129 0.000 1.380 193 I CA -1.214 60.055 61.300 -0.052 0.000 1.018 193 I CB 2.010 40.058 38.000 0.081 0.000 1.311 193 I HN 0.321 nan 8.210 nan 0.000 0.439 194 M N 3.741 123.295 119.600 -0.077 0.000 2.198 194 M HA 0.125 4.615 4.480 0.016 0.000 0.315 194 M C 0.827 177.082 176.300 -0.075 0.000 1.134 194 M CA 0.236 55.487 55.300 -0.082 0.000 1.171 194 M CB 0.010 32.574 32.600 -0.059 0.000 1.413 194 M HN 0.615 nan 8.290 nan 0.000 0.467 195 D N 1.196 121.559 120.400 -0.062 0.000 2.158 195 D HA -0.195 4.454 4.640 0.016 0.000 0.197 195 D C 0.986 177.263 176.300 -0.040 0.000 0.995 195 D CA 1.541 55.513 54.000 -0.045 0.000 0.846 195 D CB 0.066 40.850 40.800 -0.026 0.000 0.941 195 D HN 0.674 nan 8.370 nan 0.000 0.456 196 D N -1.753 118.624 120.400 -0.038 0.000 2.328 196 D HA 0.134 4.783 4.640 0.016 0.000 0.226 196 D C 1.503 177.779 176.300 -0.039 0.000 1.066 196 D CA 0.873 54.853 54.000 -0.034 0.000 0.861 196 D CB -0.073 40.709 40.800 -0.030 0.000 0.912 196 D HN 0.279 nan 8.370 nan 0.000 0.521 197 G N 0.019 108.793 108.800 -0.045 0.000 2.213 197 G HA2 -0.265 3.704 3.960 0.016 0.000 0.236 197 G HA3 -0.265 3.704 3.960 0.016 0.000 0.236 197 G C 0.537 175.412 174.900 -0.041 0.000 0.991 197 G CA 0.323 45.394 45.100 -0.049 0.000 0.629 197 G HN 0.772 nan 8.290 nan 0.000 0.517 198 T N -0.665 113.868 114.554 -0.036 0.000 2.868 198 T HA 0.500 4.860 4.350 0.016 0.000 0.292 198 T C 0.400 175.091 174.700 -0.016 0.000 1.028 198 T CA 0.220 62.303 62.100 -0.029 0.000 1.059 198 T CB 1.693 70.543 68.868 -0.030 0.000 0.991 198 T HN 0.504 nan 8.240 nan 0.000 0.531 199 N N 0.294 118.992 118.700 -0.003 0.000 2.453 199 N HA 0.466 5.216 4.740 0.016 0.000 0.253 199 N C -0.556 174.971 175.510 0.029 0.000 1.252 199 N CA 0.365 53.435 53.050 0.032 0.000 0.917 199 N CB 0.362 38.872 38.487 0.039 0.000 1.117 199 N HN 1.075 nan 8.380 nan 0.000 0.442 200 A N 2.356 125.223 122.820 0.079 0.000 2.583 200 A HA 0.671 5.001 4.320 0.016 0.000 0.289 200 A C -2.853 174.761 177.584 0.050 0.000 1.151 200 A CA -1.281 50.767 52.037 0.019 0.000 0.695 200 A CB 0.979 19.951 19.000 -0.047 0.000 1.290 200 A HN 0.579 nan 8.150 nan 0.000 0.419 201 P HA 0.359 nan 4.420 nan 0.000 0.272 201 P C -2.613 174.493 177.300 -0.324 0.000 1.223 201 P CA -1.007 62.039 63.100 -0.090 0.000 0.784 201 P CB -0.191 31.493 31.700 -0.027 0.000 0.923 202 P HA 0.001 nan 4.420 nan 0.000 0.268 202 P C 0.273 177.438 177.300 -0.224 0.000 1.204 202 P CA 0.102 62.812 63.100 -0.649 0.000 0.768 202 P CB 0.366 31.827 31.700 -0.399 0.000 0.842 203 L N 5.170 126.229 121.223 -0.274 0.000 2.189 203 L HA 0.146 4.496 4.340 0.016 0.000 0.199 203 L C 0.162 176.807 176.870 -0.375 0.000 1.074 203 L CA 1.655 56.236 54.840 -0.431 0.000 0.783 203 L CB 0.187 41.789 42.059 -0.762 0.000 0.955 203 L HN 0.066 nan 8.230 nan 0.000 0.460 204 V N 0.846 120.595 119.914 -0.275 0.000 2.540 204 V HA 0.427 4.556 4.120 0.016 0.000 0.302 204 V C -0.739 175.310 176.094 -0.075 0.000 1.035 204 V CA -0.745 61.454 62.300 -0.168 0.000 0.873 204 V CB 1.578 33.331 31.823 -0.117 0.000 0.992 204 V HN 0.159 nan 8.190 nan 0.000 0.428 205 K N 3.141 123.508 120.400 -0.055 0.000 2.463 205 K HA 0.751 5.081 4.320 0.016 0.000 0.255 205 K C -0.544 176.054 176.600 -0.002 0.000 0.942 205 K CA -0.438 55.848 56.287 -0.001 0.000 0.814 205 K CB 2.299 34.802 32.500 0.005 0.000 1.122 205 K HN 0.777 nan 8.250 nan 0.000 0.425 206 A N 3.151 125.981 122.820 0.017 0.000 2.391 206 A HA 0.323 4.652 4.320 0.016 0.000 0.316 206 A C -0.215 177.376 177.584 0.013 0.000 1.381 206 A CA -0.554 51.481 52.037 -0.003 0.000 0.998 206 A CB 0.014 18.994 19.000 -0.033 0.000 1.147 206 A HN 0.461 nan 8.150 nan 0.000 0.545 207 V N 3.824 123.752 119.914 0.022 0.000 2.348 207 V HA 0.245 4.375 4.120 0.016 0.000 0.270 207 V C -0.291 175.835 176.094 0.053 0.000 1.037 207 V CA -0.241 62.080 62.300 0.035 0.000 0.872 207 V CB 0.344 32.184 31.823 0.027 0.000 1.002 207 V HN 0.732 nan 8.190 nan 0.000 0.464 208 F N 5.323 125.246 119.950 -0.046 0.000 2.404 208 F HA 0.557 5.091 4.527 0.011 0.000 0.345 208 F C 0.283 176.084 175.800 0.003 0.000 1.110 208 F CA 0.072 58.053 58.000 -0.031 0.000 1.130 208 F CB 0.890 39.867 39.000 -0.037 0.000 1.129 208 F HN 0.502 nan 8.300 nan 0.000 0.500 209 Q N 3.191 122.533 119.800 -0.763 0.000 2.451 209 Q HA 0.178 4.527 4.340 0.016 0.000 0.281 209 Q C -1.517 173.943 176.000 -0.899 0.000 1.099 209 Q CA -1.202 54.276 55.803 -0.542 0.000 0.806 209 Q CB 1.996 30.596 28.738 -0.231 0.000 1.419 209 Q HN 0.526 nan 8.270 nan 0.000 0.427 210 D N 0.085 120.300 120.400 -0.309 0.000 2.441 210 D HA 0.247 4.897 4.640 0.016 0.000 0.243 210 D C 0.582 176.813 176.300 -0.115 0.000 1.257 210 D CA 1.247 55.181 54.000 -0.110 0.000 1.027 210 D CB -0.428 40.424 40.800 0.088 0.000 1.084 210 D HN 0.782 nan 8.370 nan 0.000 0.514 211 G N 3.126 111.828 108.800 -0.162 0.000 2.367 211 G HA2 -0.151 3.818 3.960 0.016 0.000 0.181 211 G HA3 -0.151 3.818 3.960 0.016 0.000 0.181 211 G C 0.034 174.878 174.900 -0.093 0.000 1.000 211 G CA 0.035 45.088 45.100 -0.079 0.000 0.693 211 G HN 0.667 nan 8.290 nan 0.000 0.480 212 Q N -0.285 119.401 119.800 -0.189 0.000 2.403 212 Q HA 0.671 5.020 4.340 0.016 0.000 0.267 212 Q C -2.115 173.801 176.000 -0.140 0.000 0.991 212 Q CA -0.868 54.888 55.803 -0.078 0.000 0.906 212 Q CB 1.934 30.647 28.738 -0.041 0.000 1.422 212 Q HN 0.496 nan 8.270 nan 0.000 0.400 213 L N 2.694 123.937 121.223 0.034 0.000 2.329 213 L HA 0.606 4.955 4.340 0.016 0.000 0.279 213 L C -1.418 175.600 176.870 0.246 0.000 1.014 213 L CA -0.358 54.515 54.840 0.056 0.000 0.814 213 L CB 1.701 43.760 42.059 -0.000 0.000 1.257 213 L HN 0.735 nan 8.230 nan 0.000 0.424 214 D N 5.412 125.913 120.400 0.170 0.000 2.440 214 D HA 0.267 4.916 4.640 0.016 0.000 0.239 214 D C -0.734 175.601 176.300 0.058 0.000 1.084 214 D CA -0.352 53.714 54.000 0.111 0.000 0.843 214 D CB 1.051 41.931 40.800 0.133 0.000 1.097 214 D HN 0.322 nan 8.370 nan 0.000 0.531 215 M N 3.357 123.019 119.600 0.104 0.000 2.383 215 M HA 0.145 4.635 4.480 0.016 0.000 0.337 215 M C -0.137 176.116 176.300 -0.078 0.000 1.422 215 M CA -0.009 55.320 55.300 0.049 0.000 1.333 215 M CB 0.405 33.109 32.600 0.173 0.000 1.488 215 M HN 0.303 nan 8.290 nan 0.000 0.454 216 Q N 2.074 121.797 119.800 -0.127 0.000 2.267 216 Q HA 0.484 4.833 4.340 0.016 0.000 0.255 216 Q C -0.688 175.190 176.000 -0.203 0.000 0.923 216 Q CA -0.390 55.264 55.803 -0.247 0.000 0.925 216 Q CB 1.833 30.421 28.738 -0.249 0.000 1.195 216 Q HN 0.402 nan 8.270 nan 0.000 0.417 217 V N 3.360 123.138 119.914 -0.227 0.000 2.409 217 V HA 0.236 4.366 4.120 0.016 0.000 0.291 217 V C -0.048 175.946 176.094 -0.165 0.000 1.020 217 V CA -0.878 61.295 62.300 -0.212 0.000 0.848 217 V CB 1.452 33.157 31.823 -0.198 0.000 0.990 217 V HN 0.647 nan 8.190 nan 0.000 0.430 218 K N 3.231 123.554 120.400 -0.127 0.000 2.382 218 K HA 0.147 4.476 4.320 0.016 0.000 0.275 218 K C 1.003 177.703 176.600 0.168 0.000 1.009 218 K CA 0.089 56.402 56.287 0.043 0.000 0.970 218 K CB 0.808 33.416 32.500 0.180 0.000 0.934 218 K HN 0.715 nan 8.250 nan 0.000 0.479 219 Q N 1.519 121.428 119.800 0.182 0.000 1.994 219 Q HA -0.065 4.284 4.340 0.016 0.000 0.198 219 Q C -0.030 176.237 176.000 0.445 0.000 0.976 219 Q CA 1.081 57.021 55.803 0.228 0.000 0.828 219 Q CB 0.140 28.949 28.738 0.118 0.000 0.894 219 Q HN 0.525 nan 8.270 nan 0.000 0.432 220 N N -0.777 118.088 118.700 0.275 0.000 2.319 220 N HA 0.082 4.831 4.740 0.016 0.000 0.305 220 N C 0.011 175.241 175.510 -0.467 0.000 1.103 220 N CA -0.057 52.992 53.050 -0.002 0.000 0.815 220 N CB 1.775 40.216 38.487 -0.076 0.000 1.288 220 N HN 0.039 nan 8.380 nan 0.000 0.493 221 S N -1.115 113.869 115.700 -1.193 0.000 2.561 221 S HA -0.062 4.418 4.470 0.016 0.000 0.225 221 S C 0.477 174.630 174.600 -0.746 0.000 0.977 221 S CA 0.408 57.591 58.200 -1.696 0.000 0.926 221 S CB -0.300 61.975 63.200 -1.540 0.000 0.769 221 S HN 0.691 nan 8.310 nan 0.000 0.533 222 D N 0.820 120.955 120.400 -0.442 0.000 2.577 222 D HA 0.433 5.083 4.640 0.016 0.000 0.248 222 D C 1.037 177.237 176.300 -0.166 0.000 1.181 222 D CA -0.236 53.610 54.000 -0.256 0.000 1.083 222 D CB -0.293 40.387 40.800 -0.200 0.000 1.198 222 D HN 0.054 nan 8.370 nan 0.000 0.626 223 G N -1.066 107.669 108.800 -0.109 0.000 3.440 223 G HA2 0.335 4.304 3.960 0.016 0.000 0.263 223 G HA3 0.335 4.304 3.960 0.016 0.000 0.263 223 G C 0.245 175.115 174.900 -0.050 0.000 1.236 223 G CA 0.359 45.420 45.100 -0.066 0.000 0.927 223 G HN 0.695 nan 8.290 nan 0.000 0.530 224 T N -3.495 111.023 114.554 -0.060 0.000 2.940 224 T HA 0.785 5.144 4.350 0.016 0.000 0.288 224 T C 0.646 175.335 174.700 -0.019 0.000 1.045 224 T CA 0.099 62.177 62.100 -0.036 0.000 1.018 224 T CB 2.307 71.149 68.868 -0.044 0.000 1.151 224 T HN 1.460 nan 8.240 nan 0.000 0.529 225 G N 0.474 109.272 108.800 -0.002 0.000 2.632 225 G HA2 0.151 4.120 3.960 0.016 0.000 0.224 225 G HA3 0.151 4.120 3.960 0.016 0.000 0.224 225 G C -0.105 174.810 174.900 0.026 0.000 1.341 225 G CA 0.042 45.151 45.100 0.015 0.000 0.880 225 G HN 1.359 nan 8.290 nan 0.000 0.566 226 S N -1.501 114.221 115.700 0.037 0.000 2.998 226 S HA 0.700 5.179 4.470 0.016 0.000 0.323 226 S C -1.649 172.966 174.600 0.025 0.000 1.141 226 S CA 0.006 58.232 58.200 0.042 0.000 0.873 226 S CB 1.723 64.959 63.200 0.059 0.000 1.315 226 S HN 0.745 nan 8.310 nan 0.000 0.637 227 D N 1.369 121.764 120.400 -0.009 0.000 2.505 227 D HA 0.408 5.058 4.640 0.016 0.000 0.249 227 D C -1.055 175.123 176.300 -0.203 0.000 1.082 227 D CA -0.181 53.734 54.000 -0.142 0.000 0.839 227 D CB 2.067 42.688 40.800 -0.297 0.000 1.317 227 D HN 0.278 nan 8.370 nan 0.000 0.497 228 V N 3.891 123.691 119.914 -0.191 0.000 2.455 228 V HA 0.078 4.207 4.120 0.016 0.000 0.273 228 V C 0.542 176.445 176.094 -0.317 0.000 1.045 228 V CA -0.247 61.962 62.300 -0.152 0.000 0.976 228 V CB 0.451 32.218 31.823 -0.093 0.000 0.993 228 V HN 0.417 nan 8.190 nan 0.000 0.475 229 H N 4.261 123.219 119.070 -0.186 0.000 2.481 229 H HA 0.439 5.004 4.556 0.016 0.000 0.339 229 H C -0.429 174.602 175.328 -0.494 0.000 1.131 229 H CA -0.401 55.402 56.048 -0.409 0.000 1.301 229 H CB 1.400 30.832 29.762 -0.550 0.000 1.476 229 H HN 0.587 nan 8.280 nan 0.000 0.529 230 N N 2.905 121.302 118.700 -0.504 0.000 2.581 230 N HA 0.095 4.844 4.740 0.016 0.000 0.279 230 N C -1.326 173.872 175.510 -0.520 0.000 1.124 230 N CA -0.297 52.501 53.050 -0.420 0.000 0.833 230 N CB 1.490 39.863 38.487 -0.190 0.000 1.338 230 N HN 0.457 nan 8.380 nan 0.000 0.533 231 Y N 1.027 121.157 120.300 -0.283 0.000 2.320 231 Y HA 0.421 4.982 4.550 0.017 0.000 0.334 231 Y C -0.093 175.519 175.900 -0.479 0.000 1.055 231 Y CA -0.633 57.334 58.100 -0.223 0.000 1.143 231 Y CB 0.926 39.312 38.460 -0.124 0.000 1.193 231 Y HN 0.318 nan 8.280 nan 0.000 0.477 232 F N 1.468 121.504 119.950 0.143 0.000 2.382 232 F HA 0.319 4.854 4.527 0.014 0.000 0.361 232 F C 0.159 175.995 175.800 0.060 0.000 1.109 232 F CA -0.928 57.120 58.000 0.079 0.000 1.031 232 F CB 1.317 40.344 39.000 0.046 0.000 1.234 232 F HN 0.332 nan 8.300 nan 0.000 0.445 233 T N 2.002 116.648 114.554 0.154 0.000 2.832 233 T HA 0.470 4.830 4.350 0.016 0.000 0.296 233 T C 0.930 175.688 174.700 0.095 0.000 0.968 233 T CA 0.520 62.670 62.100 0.084 0.000 1.107 233 T CB 1.063 69.952 68.868 0.035 0.000 0.916 233 T HN 0.989 nan 8.240 nan 0.000 0.517 234 G N 2.864 111.703 108.800 0.066 0.000 2.201 234 G HA2 -0.174 3.795 3.960 0.016 0.000 0.212 234 G HA3 -0.174 3.795 3.960 0.016 0.000 0.212 234 G C 0.146 175.101 174.900 0.092 0.000 0.994 234 G CA -0.373 44.767 45.100 0.068 0.000 0.644 234 G HN 0.769 nan 8.290 nan 0.000 0.508 235 I N 1.517 122.151 120.570 0.107 0.000 2.304 235 I HA 0.579 4.758 4.170 0.016 0.000 0.291 235 I C -0.081 176.145 176.117 0.182 0.000 1.018 235 I CA -0.358 61.050 61.300 0.179 0.000 1.260 235 I CB 0.524 38.669 38.000 0.241 0.000 1.390 235 I HN 0.061 nan 8.210 nan 0.000 0.475 236 K N 5.642 126.183 120.400 0.234 0.000 2.139 236 K HA 0.380 4.709 4.320 0.016 0.000 0.243 236 K C -0.653 176.207 176.600 0.434 0.000 0.983 236 K CA -1.004 55.427 56.287 0.241 0.000 0.890 236 K CB 1.684 34.273 32.500 0.149 0.000 1.090 236 K HN 0.521 nan 8.250 nan 0.000 0.445 237 L N 1.493 122.969 121.223 0.422 0.000 2.601 237 L HA -0.018 4.332 4.340 0.016 0.000 0.277 237 L C 1.085 178.070 176.870 0.190 0.000 1.219 237 L CA 2.055 57.107 54.840 0.353 0.000 0.915 237 L CB -0.246 41.962 42.059 0.249 0.000 1.160 237 L HN 0.950 nan 8.230 nan 0.000 0.494 238 G N 2.283 111.149 108.800 0.110 0.000 2.225 238 G HA2 -0.268 3.701 3.960 0.016 0.000 0.254 238 G HA3 -0.268 3.701 3.960 0.016 0.000 0.254 238 G C 0.210 175.140 174.900 0.050 0.000 0.988 238 G CA 0.203 45.339 45.100 0.059 0.000 0.625 238 G HN 0.659 nan 8.290 nan 0.000 0.527 239 D N 0.262 120.724 120.400 0.103 0.000 2.372 239 D HA 0.455 5.104 4.640 0.016 0.000 0.243 239 D C 0.586 176.883 176.300 -0.005 0.000 1.121 239 D CA -0.321 53.730 54.000 0.086 0.000 0.898 239 D CB 1.418 42.319 40.800 0.168 0.000 1.202 239 D HN 0.302 nan 8.370 nan 0.000 0.428 240 L N 3.247 124.441 121.223 -0.048 0.000 2.331 240 L HA 0.244 4.593 4.340 0.016 0.000 0.278 240 L C -1.006 175.826 176.870 -0.063 0.000 1.106 240 L CA -0.251 54.496 54.840 -0.155 0.000 0.824 240 L CB 0.041 42.024 42.059 -0.126 0.000 1.142 240 L HN 0.282 nan 8.230 nan 0.000 0.443 241 Y N 2.161 122.501 120.300 0.067 0.000 2.429 241 Y HA 0.611 5.169 4.550 0.013 0.000 0.342 241 Y C -0.364 175.554 175.900 0.029 0.000 1.004 241 Y CA -1.345 56.781 58.100 0.043 0.000 1.075 241 Y CB 0.787 39.276 38.460 0.048 0.000 1.214 241 Y HN 0.461 nan 8.280 nan 0.000 0.455 242 N N 4.019 122.833 118.700 0.189 0.000 2.419 242 N HA 0.355 5.104 4.740 0.016 0.000 0.277 242 N C -1.374 174.194 175.510 0.096 0.000 1.006 242 N CA -0.419 52.702 53.050 0.118 0.000 0.923 242 N CB 1.960 40.483 38.487 0.059 0.000 1.140 242 N HN 0.843 nan 8.380 nan 0.000 0.488 243 M N 1.262 120.915 119.600 0.089 0.000 2.535 243 M HA 0.369 4.859 4.480 0.016 0.000 0.314 243 M C -1.167 175.129 176.300 -0.006 0.000 1.153 243 M CA -0.545 54.757 55.300 0.003 0.000 0.924 243 M CB 2.329 34.934 32.600 0.009 0.000 1.710 243 M HN 0.458 nan 8.290 nan 0.000 0.451 244 E N 4.087 124.270 120.200 -0.028 0.000 2.331 244 E HA 0.588 4.947 4.350 0.016 0.000 0.275 244 E C -1.992 174.619 176.600 0.018 0.000 0.895 244 E CA -0.614 55.778 56.400 -0.013 0.000 0.753 244 E CB 2.086 31.783 29.700 -0.005 0.000 1.216 244 E HN 0.754 nan 8.360 nan 0.000 0.434 245 I N 3.837 124.429 120.570 0.036 0.000 2.468 245 I HA 0.462 4.641 4.170 0.016 0.000 0.285 245 I C -0.494 175.760 176.117 0.228 0.000 1.039 245 I CA -0.720 60.667 61.300 0.146 0.000 1.074 245 I CB 1.907 40.036 38.000 0.215 0.000 1.228 245 I HN 0.371 nan 8.210 nan 0.000 0.436 246 R N 5.439 126.095 120.500 0.260 0.000 2.621 246 R HA 0.770 5.120 4.340 0.016 0.000 0.292 246 R C -1.922 174.593 176.300 0.359 0.000 0.969 246 R CA -0.525 55.740 56.100 0.274 0.000 0.887 246 R CB 2.355 32.752 30.300 0.162 0.000 1.180 246 R HN 0.432 nan 8.270 nan 0.000 0.450 247 V N 3.296 123.412 119.914 0.336 0.000 2.417 247 V HA 0.432 4.562 4.120 0.016 0.000 0.291 247 V C -0.520 175.771 176.094 0.327 0.000 1.024 247 V CA -0.406 62.131 62.300 0.394 0.000 0.861 247 V CB 1.944 34.045 31.823 0.463 0.000 0.985 247 V HN 0.839 nan 8.190 nan 0.000 0.436 248 T N 3.448 118.212 114.554 0.350 0.000 2.847 248 T HA 0.323 4.682 4.350 0.016 0.000 0.291 248 T C -0.457 174.373 174.700 0.217 0.000 0.998 248 T CA -0.363 61.863 62.100 0.211 0.000 0.967 248 T CB 0.682 69.627 68.868 0.128 0.000 0.954 248 T HN 0.786 nan 8.240 nan 0.000 0.441 249 D N 2.627 123.122 120.400 0.159 0.000 2.686 249 D HA -0.184 4.465 4.640 0.016 0.000 0.235 249 D C 1.270 177.769 176.300 0.331 0.000 1.160 249 D CA 1.947 56.051 54.000 0.173 0.000 0.645 249 D CB -1.257 39.605 40.800 0.104 0.000 1.039 249 D HN 1.255 nan 8.370 nan 0.000 0.423 250 G N -2.255 106.699 108.800 0.256 0.000 2.159 250 G HA2 -0.272 3.698 3.960 0.016 0.000 0.256 250 G HA3 -0.272 3.698 3.960 0.016 0.000 0.256 250 G C 0.289 174.690 174.900 -0.831 0.000 0.977 250 G CA 0.280 45.142 45.100 -0.398 0.000 0.652 250 G HN 0.645 nan 8.290 nan 0.000 0.531 251 V N 0.546 120.333 119.914 -0.212 0.000 2.495 251 V HA 0.821 4.951 4.120 0.016 0.000 0.298 251 V C 0.545 176.662 176.094 0.038 0.000 1.031 251 V CA -0.411 61.789 62.300 -0.167 0.000 0.871 251 V CB 1.717 33.433 31.823 -0.179 0.000 0.988 251 V HN 1.112 nan 8.190 nan 0.000 0.432 252 A N 4.518 127.368 122.820 0.050 0.000 2.290 252 A HA 0.787 5.116 4.320 0.016 0.000 0.310 252 A C -1.231 176.197 177.584 -0.259 0.000 1.202 252 A CA -0.269 51.786 52.037 0.031 0.000 0.837 252 A CB 0.228 19.216 19.000 -0.020 0.000 1.139 252 A HN 0.739 nan 8.150 nan 0.000 0.509 253 Y N 1.764 122.125 120.300 0.102 0.000 2.334 253 Y HA 0.459 5.019 4.550 0.015 0.000 0.336 253 Y C 0.234 176.183 175.900 0.081 0.000 0.960 253 Y CA -0.798 57.351 58.100 0.082 0.000 1.164 253 Y CB 1.972 40.474 38.460 0.069 0.000 1.155 253 Y HN 0.602 nan 8.280 nan 0.000 0.478 254 V N 0.375 120.406 119.914 0.195 0.000 2.448 254 V HA 0.859 4.988 4.120 0.016 0.000 0.295 254 V C -0.498 175.706 176.094 0.184 0.000 1.025 254 V CA -0.377 62.017 62.300 0.156 0.000 0.859 254 V CB 1.495 33.398 31.823 0.133 0.000 0.988 254 V HN 0.730 nan 8.190 nan 0.000 0.431 255 T N 7.035 121.608 114.554 0.032 0.000 2.916 255 T HA 0.686 5.045 4.350 0.016 0.000 0.298 255 T C -0.649 173.866 174.700 -0.307 0.000 1.031 255 T CA -0.482 61.595 62.100 -0.039 0.000 0.993 255 T CB 1.609 70.492 68.868 0.025 0.000 1.045 255 T HN 0.698 nan 8.240 nan 0.000 0.454 256 M N 3.188 122.472 119.600 -0.528 0.000 2.197 256 M HA 0.404 4.894 4.480 0.016 0.000 0.301 256 M C -0.137 176.079 176.300 -0.141 0.000 0.987 256 M CA -0.641 54.378 55.300 -0.469 0.000 0.921 256 M CB 1.349 33.396 32.600 -0.922 0.000 1.569 256 M HN 0.673 nan 8.290 nan 0.000 0.431 257 N N 2.075 120.755 118.700 -0.035 0.000 2.727 257 N HA -0.185 4.565 4.740 0.016 0.000 0.249 257 N C 0.852 176.389 175.510 0.045 0.000 1.048 257 N CA 1.469 54.538 53.050 0.031 0.000 0.714 257 N CB -1.415 37.109 38.487 0.061 0.000 0.959 257 N HN 1.214 nan 8.380 nan 0.000 0.544 258 G N -0.927 107.894 108.800 0.034 0.000 2.179 258 G HA2 -0.323 3.647 3.960 0.016 0.000 0.260 258 G HA3 -0.323 3.647 3.960 0.016 0.000 0.260 258 G C -0.386 174.566 174.900 0.086 0.000 0.977 258 G CA 0.434 45.565 45.100 0.050 0.000 0.641 258 G HN 0.679 nan 8.290 nan 0.000 0.533 259 D N 1.324 121.804 120.400 0.134 0.000 2.359 259 D HA 0.559 5.208 4.640 0.016 0.000 0.230 259 D C 0.106 176.587 176.300 0.303 0.000 1.118 259 D CA 0.117 54.254 54.000 0.229 0.000 0.844 259 D CB 0.642 41.642 40.800 0.333 0.000 1.059 259 D HN 0.031 nan 8.370 nan 0.000 0.493 260 T N 4.789 119.477 114.554 0.223 0.000 2.824 260 T HA 0.542 4.902 4.350 0.016 0.000 0.280 260 T C 0.093 174.923 174.700 0.218 0.000 0.995 260 T CA -0.855 61.386 62.100 0.234 0.000 1.009 260 T CB 1.262 70.241 68.868 0.185 0.000 0.955 260 T HN 0.200 nan 8.240 nan 0.000 0.452 261 R N 1.486 122.123 120.500 0.229 0.000 2.892 261 R HA 0.815 5.165 4.340 0.016 0.000 0.265 261 R C -0.470 175.876 176.300 0.077 0.000 1.025 261 R CA -0.926 55.244 56.100 0.116 0.000 0.982 261 R CB 1.700 32.028 30.300 0.046 0.000 1.185 261 R HN 0.788 nan 8.270 nan 0.000 0.484 262 S N -0.982 114.706 115.700 -0.021 0.000 2.569 262 S HA 0.725 5.204 4.470 0.016 0.000 0.280 262 S C -0.872 173.633 174.600 -0.158 0.000 1.111 262 S CA -0.728 57.358 58.200 -0.190 0.000 0.887 262 S CB 2.007 64.996 63.200 -0.352 0.000 1.095 262 S HN 0.207 nan 8.310 nan 0.000 0.476 263 V N 1.929 121.726 119.914 -0.194 0.000 2.569 263 V HA 0.427 4.556 4.120 0.016 0.000 0.301 263 V C -1.213 174.822 176.094 -0.099 0.000 1.044 263 V CA -0.626 61.607 62.300 -0.111 0.000 0.874 263 V CB 1.825 33.602 31.823 -0.077 0.000 1.002 263 V HN 1.043 nan 8.190 nan 0.000 0.424 264 D N 3.969 124.311 120.400 -0.097 0.000 2.453 264 D HA 0.191 4.841 4.640 0.016 0.000 0.223 264 D C 0.871 177.105 176.300 -0.109 0.000 1.183 264 D CA -0.487 53.430 54.000 -0.138 0.000 0.933 264 D CB 0.520 41.251 40.800 -0.115 0.000 1.038 264 D HN 0.435 nan 8.370 nan 0.000 0.513 265 F N 1.642 121.471 119.950 -0.201 0.000 2.187 265 F HA -0.027 4.510 4.527 0.016 0.000 0.295 265 F C 1.734 177.479 175.800 -0.091 0.000 1.091 265 F CA 0.037 57.880 58.000 -0.262 0.000 1.308 265 F CB -0.771 37.822 39.000 -0.678 0.000 1.030 265 F HN 0.095 nan 8.300 nan 0.000 0.487 266 V N 1.638 121.174 119.914 -0.631 0.000 2.490 266 V HA -0.175 3.954 4.120 0.016 0.000 0.250 266 V C 2.759 178.756 176.094 -0.162 0.000 1.061 266 V CA 1.917 64.022 62.300 -0.325 0.000 1.064 266 V CB -1.440 30.003 31.823 -0.634 0.000 0.670 266 V HN 0.636 nan 8.190 nan 0.000 0.461 267 G N -0.356 108.347 108.800 -0.162 0.000 2.443 267 G HA2 -0.277 3.692 3.960 0.016 0.000 0.219 267 G HA3 -0.277 3.692 3.960 0.016 0.000 0.219 267 G C 1.587 176.476 174.900 -0.017 0.000 1.131 267 G CA 0.993 46.044 45.100 -0.082 0.000 0.775 267 G HN 0.474 nan 8.290 nan 0.000 0.547 268 K N 0.181 120.603 120.400 0.037 0.000 2.076 268 K HA -0.010 4.320 4.320 0.016 0.000 0.204 268 K C -0.170 176.492 176.600 0.103 0.000 1.051 268 K CA 0.936 57.275 56.287 0.086 0.000 0.949 268 K CB 0.169 32.755 32.500 0.144 0.000 0.726 268 K HN 0.223 nan 8.250 nan 0.000 0.443 269 D N -1.549 118.957 120.400 0.177 0.000 2.616 269 D HA 0.317 4.967 4.640 0.016 0.000 0.238 269 D C -0.212 176.138 176.300 0.083 0.000 1.354 269 D CA 0.037 54.094 54.000 0.095 0.000 0.970 269 D CB 1.546 42.363 40.800 0.028 0.000 1.369 269 D HN 0.062 nan 8.370 nan 0.000 0.585 270 A N 2.608 125.408 122.820 -0.034 0.000 2.178 270 A HA 0.119 4.449 4.320 0.016 0.000 0.218 270 A C 1.964 179.489 177.584 -0.099 0.000 1.157 270 A CA 1.450 53.426 52.037 -0.101 0.000 0.689 270 A CB -0.472 18.457 19.000 -0.118 0.000 0.787 270 A HN 0.607 nan 8.150 nan 0.000 0.465 271 G N -1.599 107.134 108.800 -0.111 0.000 2.498 271 G HA2 -0.216 3.754 3.960 0.016 0.000 0.219 271 G HA3 -0.216 3.754 3.960 0.016 0.000 0.219 271 G C 1.158 175.987 174.900 -0.118 0.000 1.119 271 G CA 0.644 45.651 45.100 -0.154 0.000 0.766 271 G HN 0.735 nan 8.290 nan 0.000 0.552 272 W N 0.774 122.068 121.300 -0.009 0.000 2.468 272 W HA 0.100 4.769 4.660 0.016 0.000 0.262 272 W C 2.410 178.977 176.519 0.080 0.000 1.241 272 W CA 0.561 57.981 57.345 0.124 0.000 1.232 272 W CB 0.224 29.881 29.460 0.328 0.000 1.124 272 W HN 0.151 nan 8.180 nan 0.000 0.597 273 K N 0.075 120.494 120.400 0.031 0.000 2.439 273 K HA -0.068 4.261 4.320 0.016 0.000 0.197 273 K C 0.844 177.508 176.600 0.107 0.000 1.041 273 K CA 0.641 56.863 56.287 -0.108 0.000 0.970 273 K CB -0.180 32.083 32.500 -0.394 0.000 0.773 273 K HN 0.112 nan 8.250 nan 0.000 0.479 274 N N 0.588 119.321 118.700 0.055 0.000 2.268 274 N HA 0.080 4.830 4.740 0.016 0.000 0.204 274 N C -0.667 174.837 175.510 -0.010 0.000 1.124 274 N CA 0.299 53.362 53.050 0.023 0.000 0.838 274 N CB 0.366 38.834 38.487 -0.031 0.000 0.994 274 N HN -0.014 nan 8.380 nan 0.000 0.489 275 L N 0.141 121.367 121.223 0.006 0.000 2.323 275 L HA 0.433 4.782 4.340 0.016 0.000 0.265 275 L C 0.415 177.087 176.870 -0.330 0.000 1.012 275 L CA -0.547 54.188 54.840 -0.176 0.000 0.820 275 L CB 1.682 43.607 42.059 -0.223 0.000 1.334 275 L HN -0.266 nan 8.230 nan 0.000 0.427 276 K N 0.428 120.520 120.400 -0.513 0.000 2.303 276 K HA 0.675 5.005 4.320 0.016 0.000 0.233 276 K C -1.499 174.396 176.600 -1.176 0.000 1.046 276 K CA -0.678 55.239 56.287 -0.617 0.000 0.895 276 K CB 1.814 34.151 32.500 -0.272 0.000 1.220 276 K HN 0.361 nan 8.250 nan 0.000 0.470 277 Y N -0.918 118.975 120.300 -0.678 0.000 2.571 277 Y HA 0.383 4.942 4.550 0.016 0.000 0.341 277 Y C -0.774 174.314 175.900 -1.353 0.000 1.076 277 Y CA -1.144 56.281 58.100 -1.125 0.000 1.029 277 Y CB 1.722 39.122 38.460 -1.766 0.000 1.308 277 Y HN 0.553 nan 8.280 nan 0.000 0.461 278 Y N -1.395 118.480 120.300 -0.709 0.000 2.571 278 Y HA 0.757 5.317 4.550 0.016 0.000 0.341 278 Y C -1.651 174.253 175.900 0.007 0.000 1.076 278 Y CA -2.324 55.581 58.100 -0.325 0.000 1.029 278 Y CB 0.972 39.359 38.460 -0.121 0.000 1.308 278 Y HN 0.441 nan 8.280 nan 0.000 0.461 279 F N 2.322 122.615 119.950 0.573 0.000 2.380 279 F HA 0.573 5.109 4.527 0.016 0.000 0.325 279 F C 0.293 176.453 175.800 0.600 0.000 1.136 279 F CA -0.270 58.039 58.000 0.515 0.000 1.171 279 F CB 1.089 40.418 39.000 0.549 0.000 1.230 279 F HN 0.365 nan 8.300 nan 0.000 0.554 280 K N 1.294 122.113 120.400 0.698 0.000 2.477 280 K HA 0.869 5.199 4.320 0.016 0.000 0.255 280 K C -1.598 175.165 176.600 0.271 0.000 0.952 280 K CA -1.231 55.364 56.287 0.514 0.000 0.826 280 K CB 2.522 35.207 32.500 0.308 0.000 1.331 280 K HN 0.630 nan 8.250 nan 0.000 0.437 281 A N 0.608 123.426 122.820 -0.004 0.000 2.540 281 A HA 0.834 5.163 4.320 0.016 0.000 0.297 281 A C -0.362 176.925 177.584 -0.494 0.000 1.056 281 A CA 0.154 52.063 52.037 -0.212 0.000 0.700 281 A CB 1.754 20.581 19.000 -0.288 0.000 1.280 281 A HN 0.878 nan 8.150 nan 0.000 0.398 282 G N 0.895 109.332 108.800 -0.606 0.000 2.458 282 G HA2 0.250 4.220 3.960 0.016 0.000 0.066 282 G HA3 0.250 4.220 3.960 0.016 0.000 0.066 282 G C -0.848 173.665 174.900 -0.646 0.000 0.986 282 G CA 0.064 44.394 45.100 -1.283 0.000 1.131 282 G HN 1.325 nan 8.290 nan 0.000 0.453 283 N N -0.690 117.770 118.700 -0.400 0.000 2.607 283 N HA 0.428 5.177 4.740 0.016 0.000 0.271 283 N C -1.917 173.612 175.510 0.032 0.000 1.142 283 N CA -0.505 52.479 53.050 -0.110 0.000 0.810 283 N CB 1.367 39.846 38.487 -0.014 0.000 1.306 283 N HN 0.489 nan 8.380 nan 0.000 0.536 284 Y N 4.716 124.959 120.300 -0.094 0.000 2.478 284 Y HA 0.372 4.932 4.550 0.017 0.000 0.329 284 Y C -1.117 174.740 175.900 -0.072 0.000 0.967 284 Y CA -0.908 57.158 58.100 -0.058 0.000 1.255 284 Y CB 0.563 39.003 38.460 -0.033 0.000 1.103 284 Y HN 0.120 nan 8.280 nan 0.000 0.497 285 V N 6.963 126.864 119.914 -0.022 0.000 2.408 285 V HA 0.146 4.275 4.120 0.016 0.000 0.267 285 V C 0.148 176.027 176.094 -0.357 0.000 1.047 285 V CA -0.534 61.681 62.300 -0.142 0.000 0.937 285 V CB 1.039 32.829 31.823 -0.054 0.000 0.999 285 V HN 0.559 nan 8.190 nan 0.000 0.472 286 Q N 3.778 123.279 119.800 -0.497 0.000 3.122 286 Q HA 0.308 4.657 4.340 0.016 0.000 0.360 286 Q C -0.433 175.287 176.000 -0.467 0.000 1.300 286 Q CA 0.095 55.344 55.803 -0.924 0.000 0.982 286 Q CB 0.050 28.338 28.738 -0.750 0.000 1.534 286 Q HN 0.786 nan 8.270 nan 0.000 0.474 287 D N 0.731 121.050 120.400 -0.134 0.000 2.804 287 D HA 0.039 4.688 4.640 0.016 0.000 0.209 287 D C -0.375 176.060 176.300 0.224 0.000 1.314 287 D CA -0.239 53.829 54.000 0.113 0.000 0.894 287 D CB 0.656 41.477 40.800 0.034 0.000 1.615 287 D HN 0.389 nan 8.370 nan 0.000 0.571 288 N N 1.068 119.917 118.700 0.249 0.000 2.235 288 N HA 0.053 4.803 4.740 0.016 0.000 0.231 288 N C 0.225 175.773 175.510 0.064 0.000 1.177 288 N CA -0.510 52.616 53.050 0.126 0.000 0.874 288 N CB 0.660 39.160 38.487 0.021 0.000 1.097 288 N HN 0.307 nan 8.380 nan 0.000 0.518 289 T N -2.629 111.967 114.554 0.071 0.000 2.828 289 T HA 0.083 4.443 4.350 0.016 0.000 0.290 289 T C 1.381 176.109 174.700 0.046 0.000 1.019 289 T CA -0.345 61.785 62.100 0.050 0.000 1.031 289 T CB 1.839 70.738 68.868 0.052 0.000 1.001 289 T HN 0.051 nan 8.240 nan 0.000 0.531 290 S N 0.838 116.562 115.700 0.039 0.000 2.370 290 S HA -0.144 4.336 4.470 0.016 0.000 0.226 290 S C 1.774 176.403 174.600 0.049 0.000 1.033 290 S CA 1.818 60.043 58.200 0.041 0.000 1.011 290 S CB -1.147 62.074 63.200 0.034 0.000 0.852 290 S HN 1.067 nan 8.310 nan 0.000 0.457 291 T N -2.491 112.092 114.554 0.048 0.000 3.174 291 T HA 0.438 4.798 4.350 0.016 0.000 0.269 291 T C 1.408 176.143 174.700 0.058 0.000 1.017 291 T CA 0.378 62.510 62.100 0.053 0.000 0.899 291 T CB 0.398 69.293 68.868 0.046 0.000 1.077 291 T HN 0.286 nan 8.240 nan 0.000 0.552 292 G N 0.675 109.510 108.800 0.058 0.000 2.679 292 G HA2 0.410 4.379 3.960 0.016 0.000 0.212 292 G HA3 0.410 4.379 3.960 0.016 0.000 0.212 292 G C 1.141 176.082 174.900 0.068 0.000 1.137 292 G CA 0.143 45.278 45.100 0.058 0.000 0.787 292 G HN 1.096 nan 8.290 nan 0.000 0.534 293 G N -0.553 108.296 108.800 0.082 0.000 2.596 293 G HA2 0.086 4.055 3.960 0.016 0.000 0.258 293 G HA3 0.086 4.055 3.960 0.016 0.000 0.258 293 G C 0.219 175.187 174.900 0.115 0.000 1.207 293 G CA 0.658 45.827 45.100 0.115 0.000 0.954 293 G HN 1.978 nan 8.290 nan 0.000 0.551 294 S N -1.236 114.538 115.700 0.124 0.000 2.615 294 S HA 0.909 5.388 4.470 0.016 0.000 0.268 294 S C -0.563 174.085 174.600 0.079 0.000 1.146 294 S CA 0.449 58.679 58.200 0.050 0.000 0.818 294 S CB 1.177 64.492 63.200 0.191 0.000 1.111 294 S HN 2.607 nan 8.310 nan 0.000 0.465 295 A N 0.496 123.302 122.820 -0.024 0.000 2.423 295 A HA 0.915 5.245 4.320 0.016 0.000 0.304 295 A C -1.086 176.578 177.584 0.132 0.000 1.104 295 A CA -0.938 51.135 52.037 0.059 0.000 0.757 295 A CB 0.974 19.982 19.000 0.013 0.000 1.313 295 A HN 0.901 nan 8.150 nan 0.000 0.423 296 I N 0.835 121.506 120.570 0.169 0.000 2.499 296 I HA 0.612 4.791 4.170 0.016 0.000 0.288 296 I C 0.151 176.316 176.117 0.079 0.000 1.048 296 I CA -0.381 61.036 61.300 0.195 0.000 1.062 296 I CB 2.071 40.206 38.000 0.225 0.000 1.238 296 I HN 0.765 nan 8.210 nan 0.000 0.426 297 A N 6.214 129.086 122.820 0.087 0.000 2.401 297 A HA 0.855 5.185 4.320 0.016 0.000 0.310 297 A C -0.961 176.659 177.584 0.061 0.000 1.075 297 A CA -0.710 51.343 52.037 0.026 0.000 0.746 297 A CB 1.704 20.700 19.000 -0.007 0.000 1.277 297 A HN 0.683 nan 8.150 nan 0.000 0.425 298 K N 0.726 121.092 120.400 -0.057 0.000 2.375 298 K HA 0.742 5.072 4.320 0.016 0.000 0.249 298 K C -1.554 174.918 176.600 -0.214 0.000 0.942 298 K CA -0.430 55.742 56.287 -0.191 0.000 0.806 298 K CB 2.300 34.586 32.500 -0.356 0.000 1.227 298 K HN 0.599 nan 8.250 nan 0.000 0.430 299 L N 2.399 123.455 121.223 -0.279 0.000 2.386 299 L HA 0.409 4.758 4.340 0.016 0.000 0.271 299 L C -0.392 176.333 176.870 -0.241 0.000 0.993 299 L CA -0.586 54.139 54.840 -0.191 0.000 0.819 299 L CB 1.379 43.379 42.059 -0.098 0.000 1.294 299 L HN 0.750 nan 8.230 nan 0.000 0.414 300 Y N -0.166 120.246 120.300 0.186 0.000 2.498 300 Y HA 0.159 4.717 4.550 0.014 0.000 0.259 300 Y C 0.951 176.987 175.900 0.226 0.000 1.086 300 Y CA -0.239 57.991 58.100 0.217 0.000 1.287 300 Y CB 1.013 39.499 38.460 0.044 0.000 1.146 300 Y HN 0.606 nan 8.280 nan 0.000 0.523 301 S N 0.009 115.961 115.700 0.420 0.000 2.550 301 S HA 0.669 5.149 4.470 0.016 0.000 0.270 301 S C -1.683 173.131 174.600 0.355 0.000 1.145 301 S CA -0.774 57.615 58.200 0.316 0.000 0.852 301 S CB 2.337 65.618 63.200 0.135 0.000 1.119 301 S HN 0.068 nan 8.310 nan 0.000 0.465 302 L N 1.571 123.004 121.223 0.350 0.000 2.710 302 L HA 0.762 5.112 4.340 0.016 0.000 0.262 302 L C -1.086 175.959 176.870 0.291 0.000 0.940 302 L CA 0.328 55.327 54.840 0.264 0.000 0.944 302 L CB 1.674 43.843 42.059 0.184 0.000 1.348 302 L HN 1.254 nan 8.230 nan 0.000 0.425 303 S N 3.246 119.071 115.700 0.208 0.000 2.588 303 S HA 0.975 5.455 4.470 0.016 0.000 0.275 303 S C -1.345 173.305 174.600 0.083 0.000 1.130 303 S CA -0.728 57.579 58.200 0.178 0.000 0.855 303 S CB 2.160 65.415 63.200 0.092 0.000 1.116 303 S HN 0.519 nan 8.310 nan 0.000 0.472 304 V N 1.337 121.273 119.914 0.036 0.000 2.709 304 V HA 0.839 4.969 4.120 0.016 0.000 0.308 304 V C -0.493 175.491 176.094 -0.184 0.000 1.062 304 V CA -0.512 61.706 62.300 -0.136 0.000 0.901 304 V CB 1.892 33.660 31.823 -0.092 0.000 1.003 304 V HN 1.039 nan 8.190 nan 0.000 0.425 305 S N 3.156 118.665 115.700 -0.318 0.000 2.594 305 S HA 0.619 5.098 4.470 0.016 0.000 0.296 305 S C -1.254 173.050 174.600 -0.493 0.000 1.124 305 S CA -0.601 57.428 58.200 -0.286 0.000 1.011 305 S CB 0.770 63.864 63.200 -0.177 0.000 1.016 305 S HN 0.793 nan 8.310 nan 0.000 0.485 306 H N 2.451 121.447 119.070 -0.123 0.000 2.505 306 H HA 0.669 5.235 4.556 0.016 0.000 0.338 306 H C -0.026 175.196 175.328 -0.177 0.000 1.057 306 H CA -0.335 55.609 56.048 -0.174 0.000 1.202 306 H CB 1.721 31.430 29.762 -0.089 0.000 1.466 306 H HN 0.770 nan 8.280 nan 0.000 0.499 307 S N 2.932 118.537 115.700 -0.159 0.000 2.688 307 S HA 0.484 4.963 4.470 0.016 0.000 0.275 307 S C -0.308 174.193 174.600 -0.165 0.000 1.175 307 S CA -0.906 57.215 58.200 -0.130 0.000 0.818 307 S CB 2.581 65.707 63.200 -0.123 0.000 1.157 307 S HN 0.610 nan 8.310 nan 0.000 0.482 308 N N -0.491 118.139 118.700 -0.116 0.000 2.504 308 N HA 0.475 5.225 4.740 0.016 0.000 0.115 308 N C -0.513 174.944 175.510 -0.089 0.000 1.699 308 N CA -0.368 52.619 53.050 -0.104 0.000 1.209 308 N CB -0.148 38.296 38.487 -0.073 0.000 0.989 308 N HN 0.490 nan 8.380 nan 0.000 0.366 309 L N 0.000 121.183 121.223 -0.066 0.000 2.949 309 L HA 0.000 4.350 4.340 0.016 0.000 0.249 309 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 309 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502