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 1ocb_1_A DATA FIRST_RESID 90 DATA SEQUENCE NGNPFEGVQL WANNYYRSEV HTLAIPQITD PALRAAASAV AEVPSFQWLD DATA SEQUENCE RNVTVDTLLV QTLSEIREAN QAGANPQYAA QIVVYDLPDR DcAAAASNGE DATA SEQUENCE WAIANNGVNN YKAYINRIRE ILISFSDVRT ILVIEPDSLA NMVTNMNVPK DATA SEQUENCE cSGAASTYRE LTIYALKQLD LPHVAMYMDA GHAGWLGWPA NIQPAAELFA DATA SEQUENCE KIYEDAGKPR AVRGLATNVA NYNAWSVSSP PPYTSPNPNY DEKHYIEAFR DATA SEQUENCE PLLEARGFPA QFIVDQGRSG KQPTGQKEWG HWcNAIGTGF GMRPTANTGH DATA SEQUENCE QYVDAFVWVK PGGECDGTSD TTAARYDYHc GLEDALKPAP EAGQWFNEYF DATA SEQUENCE IQLLRNANPP F 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 90 N HA 0.000 nan 4.740 nan 0.000 0.220 90 N C 0.000 175.525 175.510 0.026 0.000 1.280 90 N CA 0.000 53.061 53.050 0.019 0.000 0.885 90 N CB 0.000 38.498 38.487 0.019 0.000 1.341 91 G N 0.642 109.455 108.800 0.022 0.000 2.406 91 G HA2 0.167 3.912 3.960 -0.357 0.000 0.251 91 G HA3 0.167 3.912 3.960 -0.357 0.000 0.251 91 G C -0.188 174.744 174.900 0.053 0.000 1.271 91 G CA -0.170 44.949 45.100 0.031 0.000 0.859 91 G HN 0.256 nan 8.290 nan 0.000 0.540 92 N N 2.838 121.583 118.700 0.075 0.000 2.431 92 N HA 0.128 4.653 4.740 -0.357 0.000 0.265 92 N C -0.887 174.698 175.510 0.126 0.000 1.184 92 N CA -2.165 50.965 53.050 0.135 0.000 0.943 92 N CB 1.611 40.177 38.487 0.132 0.000 1.080 92 N HN 0.158 nan 8.380 nan 0.000 0.477 93 P HA -0.065 nan 4.420 nan 0.000 0.226 93 P C 0.655 177.873 177.300 -0.136 0.000 1.153 93 P CA 0.945 64.028 63.100 -0.029 0.000 0.777 93 P CB -0.010 31.639 31.700 -0.086 0.000 0.794 94 F N -0.068 119.917 119.950 0.058 0.000 2.789 94 F HA 0.108 4.408 4.527 -0.378 0.000 0.300 94 F C 1.401 177.203 175.800 0.004 0.000 1.132 94 F CA 0.323 58.338 58.000 0.025 0.000 1.404 94 F CB -0.241 38.764 39.000 0.007 0.000 1.114 94 F HN -0.195 nan 8.300 nan 0.000 0.584 95 E N 0.173 120.458 120.200 0.142 0.000 2.283 95 E HA 0.338 4.474 4.350 -0.357 0.000 0.278 95 E C 1.119 177.739 176.600 0.033 0.000 1.027 95 E CA 0.450 56.895 56.400 0.074 0.000 0.843 95 E CB 1.201 30.937 29.700 0.059 0.000 1.062 95 E HN 0.290 nan 8.360 nan 0.000 0.401 96 G N 1.383 110.192 108.800 0.015 0.000 2.159 96 G HA2 -0.262 3.483 3.960 -0.357 0.000 0.256 96 G HA3 -0.262 3.483 3.960 -0.357 0.000 0.256 96 G C 0.219 175.105 174.900 -0.024 0.000 0.977 96 G CA 0.489 45.586 45.100 -0.006 0.000 0.652 96 G HN 0.545 nan 8.290 nan 0.000 0.531 97 V N -3.870 116.030 119.914 -0.022 0.000 3.130 97 V HA 0.875 4.780 4.120 -0.357 0.000 0.310 97 V C -0.275 175.788 176.094 -0.052 0.000 1.158 97 V CA -1.302 60.968 62.300 -0.048 0.000 1.029 97 V CB 1.808 33.608 31.823 -0.038 0.000 1.057 97 V HN 0.304 nan 8.190 nan 0.000 0.436 98 Q N 1.574 121.303 119.800 -0.118 0.000 2.235 98 Q HA 0.667 4.792 4.340 -0.357 0.000 0.256 98 Q C -1.182 174.870 176.000 0.086 0.000 0.951 98 Q CA -0.754 54.993 55.803 -0.093 0.000 0.890 98 Q CB 2.555 31.070 28.738 -0.371 0.000 1.279 98 Q HN 0.689 nan 8.270 nan 0.000 0.444 99 L N 1.594 122.911 121.223 0.156 0.000 2.276 99 L HA 0.269 4.395 4.340 -0.357 0.000 0.286 99 L C -0.222 176.854 176.870 0.343 0.000 1.061 99 L CA -0.598 54.367 54.840 0.209 0.000 0.807 99 L CB 0.533 42.670 42.059 0.130 0.000 1.177 99 L HN 0.531 nan 8.230 nan 0.000 0.429 100 W N 4.179 125.572 121.300 0.156 0.000 2.303 100 W HA 0.335 4.775 4.660 -0.365 0.000 0.318 100 W C -0.345 176.152 176.519 -0.037 0.000 1.362 100 W CA -0.788 56.561 57.345 0.007 0.000 1.234 100 W CB 0.952 30.356 29.460 -0.094 0.000 1.248 100 W HN 0.535 nan 8.180 nan 0.000 0.546 101 A N 6.005 128.534 122.820 -0.485 0.000 2.302 101 A HA 0.210 4.316 4.320 -0.357 0.000 0.295 101 A C -0.064 177.188 177.584 -0.553 0.000 1.235 101 A CA -0.553 51.257 52.037 -0.378 0.000 0.876 101 A CB -0.104 18.713 19.000 -0.305 0.000 1.133 101 A HN 0.729 nan 8.150 nan 0.000 0.533 102 N N 1.480 120.103 118.700 -0.130 0.000 2.467 102 N HA 0.068 4.594 4.740 -0.357 0.000 0.262 102 N C 0.328 175.717 175.510 -0.202 0.000 1.234 102 N CA -0.261 52.766 53.050 -0.039 0.000 0.952 102 N CB 0.432 39.047 38.487 0.213 0.000 1.158 102 N HN 0.485 nan 8.380 nan 0.000 0.463 103 N N -0.695 117.740 118.700 -0.441 0.000 2.467 103 N HA 0.005 4.530 4.740 -0.357 0.000 0.184 103 N C 0.142 175.418 175.510 -0.390 0.000 1.106 103 N CA 0.490 53.288 53.050 -0.421 0.000 0.892 103 N CB -0.077 38.178 38.487 -0.386 0.000 0.969 103 N HN 0.594 nan 8.380 nan 0.000 0.454 104 Y N -1.212 119.165 120.300 0.128 0.000 2.206 104 Y HA -0.015 4.318 4.550 -0.361 0.000 0.292 104 Y C 1.960 177.930 175.900 0.117 0.000 1.123 104 Y CA 0.800 58.970 58.100 0.117 0.000 1.142 104 Y CB -1.092 37.462 38.460 0.157 0.000 1.006 104 Y HN 0.100 nan 8.280 nan 0.000 0.518 105 Y N 1.272 121.668 120.300 0.161 0.000 2.200 105 Y HA -0.197 4.144 4.550 -0.349 0.000 0.290 105 Y C 2.799 178.694 175.900 -0.007 0.000 1.137 105 Y CA 1.647 59.820 58.100 0.122 0.000 1.163 105 Y CB -0.339 38.246 38.460 0.208 0.000 0.988 105 Y HN -0.022 nan 8.280 nan 0.000 0.518 106 R N -0.402 120.126 120.500 0.046 0.000 2.096 106 R HA -0.183 3.942 4.340 -0.357 0.000 0.240 106 R C 2.273 178.522 176.300 -0.085 0.000 1.139 106 R CA 1.999 58.087 56.100 -0.021 0.000 0.952 106 R CB -0.443 29.845 30.300 -0.019 0.000 0.854 106 R HN 0.324 nan 8.270 nan 0.000 0.436 107 S N 0.504 116.141 115.700 -0.104 0.000 2.382 107 S HA -0.127 4.129 4.470 -0.357 0.000 0.228 107 S C 1.584 176.030 174.600 -0.257 0.000 1.027 107 S CA 1.386 59.517 58.200 -0.115 0.000 0.991 107 S CB -0.128 63.044 63.200 -0.046 0.000 0.823 107 S HN 0.454 nan 8.310 nan 0.000 0.469 108 E N 0.622 120.576 120.200 -0.409 0.000 2.038 108 E HA -0.125 4.010 4.350 -0.357 0.000 0.195 108 E C 2.140 178.053 176.600 -1.144 0.000 1.000 108 E CA 1.367 57.288 56.400 -0.798 0.000 0.803 108 E CB -0.263 28.857 29.700 -0.967 0.000 0.750 108 E HN 0.259 nan 8.360 nan 0.000 0.448 109 V N 1.136 120.405 119.914 -1.075 0.000 2.295 109 V HA -0.245 3.661 4.120 -0.357 0.000 0.246 109 V C 2.149 177.876 176.094 -0.611 0.000 1.049 109 V CA 1.788 63.510 62.300 -0.962 0.000 1.024 109 V CB -0.569 30.812 31.823 -0.738 0.000 0.648 109 V HN 0.357 nan 8.190 nan 0.000 0.447 110 H N 0.215 119.067 119.070 -0.364 0.000 2.436 110 H HA -0.055 4.286 4.556 -0.358 0.000 0.294 110 H C 2.490 177.696 175.328 -0.204 0.000 1.048 110 H CA 2.036 57.950 56.048 -0.222 0.000 1.353 110 H CB -0.013 29.650 29.762 -0.165 0.000 1.414 110 H HN 0.638 nan 8.280 nan 0.000 0.536 111 T N -2.073 112.393 114.554 -0.147 0.000 3.037 111 T HA 0.127 4.263 4.350 -0.357 0.000 0.252 111 T C 2.016 176.611 174.700 -0.175 0.000 1.073 111 T CA 0.122 62.144 62.100 -0.129 0.000 1.091 111 T CB -0.080 68.721 68.868 -0.112 0.000 0.935 111 T HN 0.113 nan 8.240 nan 0.000 0.488 112 L N -0.100 120.933 121.223 -0.317 0.000 2.515 112 L HA 0.546 4.671 4.340 -0.357 0.000 0.202 112 L C 3.056 179.789 176.870 -0.228 0.000 1.056 112 L CA 0.625 55.282 54.840 -0.304 0.000 0.847 112 L CB -0.509 41.241 42.059 -0.515 0.000 1.131 112 L HN 0.266 nan 8.230 nan 0.000 0.484 113 A N 0.667 123.265 122.820 -0.370 0.000 1.850 113 A HA -0.026 4.079 4.320 -0.357 0.000 0.212 113 A C 2.142 179.727 177.584 0.001 0.000 1.208 113 A CA 0.965 52.955 52.037 -0.078 0.000 0.609 113 A CB -0.630 18.253 19.000 -0.196 0.000 0.860 113 A HN 0.216 nan 8.150 nan 0.000 0.448 114 I N 0.375 120.893 120.570 -0.086 0.000 2.151 114 I HA -0.198 3.758 4.170 -0.357 0.000 0.243 114 I C -0.702 175.416 176.117 0.002 0.000 1.080 114 I CA 1.560 62.839 61.300 -0.034 0.000 1.339 114 I CB -1.010 36.925 38.000 -0.108 0.000 1.039 114 I HN 0.230 nan 8.210 nan 0.000 0.409 115 P HA -0.170 nan 4.420 nan 0.000 0.221 115 P C 1.111 178.428 177.300 0.028 0.000 1.145 115 P CA 1.315 64.420 63.100 0.007 0.000 0.795 115 P CB -0.050 31.646 31.700 -0.007 0.000 0.775 116 Q N -1.295 118.532 119.800 0.046 0.000 2.319 116 Q HA 0.176 4.301 4.340 -0.357 0.000 0.202 116 Q C 0.277 176.326 176.000 0.082 0.000 0.896 116 Q CA 0.139 55.984 55.803 0.071 0.000 0.942 116 Q CB 0.299 29.098 28.738 0.102 0.000 1.083 116 Q HN 0.326 nan 8.270 nan 0.000 0.510 117 I N 1.201 121.819 120.570 0.080 0.000 2.390 117 I HA 0.081 4.037 4.170 -0.357 0.000 0.283 117 I C 0.910 177.061 176.117 0.056 0.000 1.016 117 I CA -0.191 61.159 61.300 0.083 0.000 1.151 117 I CB 1.735 39.805 38.000 0.116 0.000 1.293 117 I HN 0.041 nan 8.210 nan 0.000 0.458 118 T N -0.064 114.517 114.554 0.046 0.000 3.009 118 T HA -0.042 4.093 4.350 -0.357 0.000 0.258 118 T C 0.670 175.389 174.700 0.032 0.000 1.063 118 T CA -0.010 62.111 62.100 0.035 0.000 1.139 118 T CB -0.247 68.639 68.868 0.030 0.000 0.890 118 T HN 0.515 nan 8.240 nan 0.000 0.471 119 D N 3.228 123.648 120.400 0.034 0.000 2.472 119 D HA 0.099 4.525 4.640 -0.357 0.000 0.248 119 D C -1.556 174.762 176.300 0.030 0.000 1.174 119 D CA -1.601 52.416 54.000 0.029 0.000 0.883 119 D CB 1.078 41.894 40.800 0.027 0.000 1.149 119 D HN 0.003 nan 8.370 nan 0.000 0.488 120 P HA -0.155 nan 4.420 nan 0.000 0.215 120 P C 0.813 178.132 177.300 0.032 0.000 1.153 120 P CA 1.604 64.722 63.100 0.028 0.000 0.853 120 P CB 0.104 31.819 31.700 0.025 0.000 0.788 121 A N -0.928 121.911 122.820 0.032 0.000 1.929 121 A HA -0.106 4.000 4.320 -0.357 0.000 0.216 121 A C 2.198 179.807 177.584 0.041 0.000 1.176 121 A CA 1.195 53.255 52.037 0.038 0.000 0.628 121 A CB -1.547 17.475 19.000 0.035 0.000 0.816 121 A HN 0.098 nan 8.150 nan 0.000 0.444 122 L N -0.933 120.310 121.223 0.033 0.000 2.093 122 L HA -0.144 3.981 4.340 -0.357 0.000 0.208 122 L C 2.756 179.650 176.870 0.039 0.000 1.085 122 L CA 1.613 56.470 54.840 0.029 0.000 0.755 122 L CB -0.407 41.666 42.059 0.024 0.000 0.904 122 L HN 0.495 nan 8.230 nan 0.000 0.435 123 R N 0.535 121.060 120.500 0.043 0.000 2.081 123 R HA -0.163 3.962 4.340 -0.357 0.000 0.235 123 R C 2.302 178.619 176.300 0.028 0.000 1.131 123 R CA 1.466 57.590 56.100 0.040 0.000 0.960 123 R CB -0.235 30.086 30.300 0.036 0.000 0.856 123 R HN 0.297 nan 8.270 nan 0.000 0.436 124 A N 0.675 123.516 122.820 0.034 0.000 1.930 124 A HA -0.024 4.081 4.320 -0.357 0.000 0.217 124 A C 2.347 179.952 177.584 0.035 0.000 1.175 124 A CA 1.468 53.529 52.037 0.039 0.000 0.627 124 A CB -0.672 18.357 19.000 0.049 0.000 0.815 124 A HN 0.553 nan 8.150 nan 0.000 0.443 125 A N -0.123 122.717 122.820 0.033 0.000 1.930 125 A HA 0.206 4.312 4.320 -0.357 0.000 0.217 125 A C 2.471 179.960 177.584 -0.157 0.000 1.175 125 A CA 1.885 53.922 52.037 -0.000 0.000 0.627 125 A CB -0.904 18.128 19.000 0.054 0.000 0.815 125 A HN 0.985 nan 8.150 nan 0.000 0.443 126 A N -0.750 122.041 122.820 -0.048 0.000 1.898 126 A HA -0.093 4.013 4.320 -0.357 0.000 0.216 126 A C 2.477 180.038 177.584 -0.039 0.000 1.181 126 A CA 2.104 54.185 52.037 0.073 0.000 0.620 126 A CB -0.923 18.219 19.000 0.235 0.000 0.819 126 A HN 0.580 nan 8.150 nan 0.000 0.442 127 S N -0.408 115.246 115.700 -0.077 0.000 2.382 127 S HA -0.024 4.232 4.470 -0.357 0.000 0.228 127 S C 2.123 176.718 174.600 -0.008 0.000 1.027 127 S CA 1.543 59.704 58.200 -0.066 0.000 0.991 127 S CB -0.428 62.788 63.200 0.028 0.000 0.823 127 S HN 0.787 nan 8.310 nan 0.000 0.469 128 A N 0.486 123.285 122.820 -0.035 0.000 1.898 128 A HA 0.051 4.157 4.320 -0.357 0.000 0.216 128 A C 2.348 179.864 177.584 -0.113 0.000 1.181 128 A CA 1.502 53.539 52.037 -0.001 0.000 0.620 128 A CB -1.113 17.971 19.000 0.139 0.000 0.819 128 A HN 0.506 nan 8.150 nan 0.000 0.442 129 V N -0.120 119.526 119.914 -0.447 0.000 2.759 129 V HA -0.084 3.822 4.120 -0.357 0.000 0.256 129 V C 2.661 178.798 176.094 0.071 0.000 1.080 129 V CA 1.727 63.752 62.300 -0.460 0.000 1.101 129 V CB -0.588 30.697 31.823 -0.897 0.000 0.698 129 V HN 0.580 nan 8.190 nan 0.000 0.477 130 A N -0.408 122.476 122.820 0.108 0.000 2.019 130 A HA -0.150 3.956 4.320 -0.357 0.000 0.219 130 A C 1.926 179.616 177.584 0.176 0.000 1.164 130 A CA 1.650 53.809 52.037 0.203 0.000 0.644 130 A CB -0.284 18.751 19.000 0.057 0.000 0.805 130 A HN 0.602 nan 8.150 nan 0.000 0.449 131 E N -0.240 120.000 120.200 0.065 0.000 2.479 131 E HA 0.129 4.265 4.350 -0.357 0.000 0.193 131 E C -0.092 176.473 176.600 -0.058 0.000 1.049 131 E CA -0.020 56.373 56.400 -0.012 0.000 0.870 131 E CB -0.089 29.599 29.700 -0.020 0.000 0.944 131 E HN 0.318 nan 8.360 nan 0.000 0.492 132 V N 4.836 124.703 119.914 -0.079 0.000 2.508 132 V HA 0.089 3.995 4.120 -0.357 0.000 0.281 132 V C -2.041 173.923 176.094 -0.217 0.000 1.041 132 V CA -1.261 60.880 62.300 -0.265 0.000 1.016 132 V CB 0.768 32.223 31.823 -0.614 0.000 0.984 132 V HN 0.009 nan 8.190 nan 0.000 0.478 133 P HA 0.181 nan 4.420 nan 0.000 0.273 133 P C -0.217 177.089 177.300 0.011 0.000 1.428 133 P CA -0.067 62.989 63.100 -0.074 0.000 0.995 133 P CB 0.469 32.150 31.700 -0.032 0.000 1.286 134 S N 3.082 118.840 115.700 0.096 0.000 2.672 134 S HA 0.502 4.758 4.470 -0.357 0.000 0.276 134 S C 0.109 174.904 174.600 0.326 0.000 1.207 134 S CA -0.673 57.710 58.200 0.304 0.000 1.002 134 S CB 0.416 63.786 63.200 0.284 0.000 0.998 134 S HN 0.089 nan 8.310 nan 0.000 0.542 135 F N 1.308 121.424 119.950 0.277 0.000 2.553 135 F HA 0.230 4.639 4.527 -0.196 0.000 0.356 135 F C 1.155 177.176 175.800 0.369 0.000 1.142 135 F CA 0.180 58.327 58.000 0.245 0.000 1.322 135 F CB 0.502 39.571 39.000 0.115 0.000 1.126 135 F HN 0.628 nan 8.300 nan 0.000 0.599 136 Q N 2.780 122.842 119.800 0.436 0.000 2.241 136 Q HA 0.234 4.360 4.340 -0.357 0.000 0.254 136 Q C -1.687 174.586 176.000 0.454 0.000 0.917 136 Q CA -0.689 55.407 55.803 0.488 0.000 0.919 136 Q CB 0.797 29.767 28.738 0.386 0.000 1.237 136 Q HN 0.596 nan 8.270 nan 0.000 0.434 137 W N 4.181 125.620 121.300 0.231 0.000 2.478 137 W HA 0.366 4.987 4.660 -0.064 0.000 0.318 137 W C -0.604 176.025 176.519 0.183 0.000 1.062 137 W CA -0.559 56.912 57.345 0.210 0.000 1.210 137 W CB 0.970 30.537 29.460 0.179 0.000 1.325 137 W HN 0.525 nan 8.180 nan 0.000 0.496 138 L N 4.825 126.278 121.223 0.383 0.000 2.598 138 L HA 0.096 4.222 4.340 -0.357 0.000 0.241 138 L C 1.279 178.386 176.870 0.394 0.000 1.244 138 L CA -0.113 54.923 54.840 0.327 0.000 1.198 138 L CB -0.268 41.950 42.059 0.266 0.000 1.448 138 L HN 0.536 nan 8.230 nan 0.000 0.406 139 D N 0.415 121.038 120.400 0.372 0.000 2.323 139 D HA -0.062 4.364 4.640 -0.357 0.000 0.209 139 D C 0.690 177.025 176.300 0.059 0.000 0.973 139 D CA 0.313 54.515 54.000 0.336 0.000 0.874 139 D CB 0.538 41.574 40.800 0.394 0.000 0.930 139 D HN 0.333 nan 8.370 nan 0.000 0.521 140 R N -0.561 119.951 120.500 0.019 0.000 2.771 140 R HA 0.260 4.385 4.340 -0.357 0.000 0.274 140 R C 0.306 176.556 176.300 -0.083 0.000 0.987 140 R CA -0.692 55.319 56.100 -0.149 0.000 0.908 140 R CB 0.976 31.213 30.300 -0.105 0.000 1.213 140 R HN -0.206 nan 8.270 nan 0.000 0.468 141 N N 0.517 119.077 118.700 -0.233 0.000 2.223 141 N HA -0.150 4.375 4.740 -0.357 0.000 0.185 141 N C 1.367 176.953 175.510 0.125 0.000 1.016 141 N CA 1.124 54.199 53.050 0.042 0.000 0.863 141 N CB 0.137 38.667 38.487 0.073 0.000 0.983 141 N HN 0.349 nan 8.380 nan 0.000 0.429 142 V N 0.377 120.321 119.914 0.049 0.000 2.720 142 V HA -0.176 3.730 4.120 -0.357 0.000 0.256 142 V C 1.996 178.120 176.094 0.051 0.000 1.082 142 V CA 2.315 64.648 62.300 0.055 0.000 1.101 142 V CB -1.134 30.705 31.823 0.027 0.000 0.693 142 V HN 0.733 nan 8.190 nan 0.000 0.479 143 T N -3.346 111.240 114.554 0.053 0.000 3.035 143 T HA -0.074 4.062 4.350 -0.357 0.000 0.268 143 T C 1.718 176.443 174.700 0.041 0.000 1.109 143 T CA 1.341 63.459 62.100 0.029 0.000 1.119 143 T CB -0.101 68.790 68.868 0.039 0.000 0.900 143 T HN 0.303 nan 8.240 nan 0.000 0.503 144 V N 2.192 122.151 119.914 0.075 0.000 2.270 144 V HA -0.111 3.795 4.120 -0.357 0.000 0.245 144 V C 2.428 178.544 176.094 0.037 0.000 1.043 144 V CA 1.985 64.313 62.300 0.045 0.000 1.014 144 V CB -0.438 31.414 31.823 0.049 0.000 0.645 144 V HN 0.500 nan 8.190 nan 0.000 0.447 145 D N -0.771 119.661 120.400 0.054 0.000 2.340 145 D HA 0.007 4.432 4.640 -0.357 0.000 0.220 145 D C 1.811 178.139 176.300 0.047 0.000 1.039 145 D CA 1.197 55.230 54.000 0.054 0.000 0.866 145 D CB 0.553 41.390 40.800 0.061 0.000 0.913 145 D HN 0.683 nan 8.370 nan 0.000 0.523 146 T N -2.371 112.202 114.554 0.032 0.000 3.499 146 T HA 0.112 4.248 4.350 -0.357 0.000 0.227 146 T C 2.202 176.909 174.700 0.012 0.000 0.946 146 T CA -0.233 61.882 62.100 0.024 0.000 1.368 146 T CB -0.404 68.472 68.868 0.013 0.000 1.227 146 T HN -0.072 nan 8.240 nan 0.000 0.398 147 L N 0.904 122.102 121.223 -0.042 0.000 2.093 147 L HA 0.128 4.253 4.340 -0.357 0.000 0.208 147 L C 2.694 179.568 176.870 0.007 0.000 1.085 147 L CA 0.844 55.626 54.840 -0.097 0.000 0.755 147 L CB -0.741 41.072 42.059 -0.411 0.000 0.904 147 L HN 0.223 nan 8.230 nan 0.000 0.435 148 L N -0.182 121.035 121.223 -0.010 0.000 2.027 148 L HA -0.121 4.004 4.340 -0.357 0.000 0.206 148 L C 2.401 179.208 176.870 -0.105 0.000 1.074 148 L CA 1.609 56.434 54.840 -0.025 0.000 0.745 148 L CB -0.421 41.624 42.059 -0.024 0.000 0.898 148 L HN -0.108 nan 8.230 nan 0.000 0.433 149 V N -0.246 119.625 119.914 -0.073 0.000 2.332 149 V HA -0.322 3.583 4.120 -0.357 0.000 0.248 149 V C 2.645 178.647 176.094 -0.153 0.000 1.055 149 V CA 1.931 64.163 62.300 -0.114 0.000 1.038 149 V CB -0.740 31.114 31.823 0.052 0.000 0.651 149 V HN 0.604 nan 8.190 nan 0.000 0.450 150 Q N 0.189 119.973 119.800 -0.026 0.000 2.084 150 Q HA -0.180 3.946 4.340 -0.357 0.000 0.202 150 Q C 2.206 178.173 176.000 -0.054 0.000 0.978 150 Q CA 2.615 58.428 55.803 0.017 0.000 0.844 150 Q CB -0.705 28.121 28.738 0.146 0.000 0.898 150 Q HN 0.609 nan 8.270 nan 0.000 0.426 151 T N 0.736 115.275 114.554 -0.025 0.000 2.708 151 T HA -0.084 4.052 4.350 -0.357 0.000 0.266 151 T C 1.652 176.084 174.700 -0.448 0.000 1.037 151 T CA 1.390 63.407 62.100 -0.138 0.000 1.146 151 T CB -0.248 68.644 68.868 0.040 0.000 0.865 151 T HN 0.235 nan 8.240 nan 0.000 0.435 152 L N 1.472 122.378 121.223 -0.528 0.000 2.141 152 L HA -0.093 4.032 4.340 -0.357 0.000 0.209 152 L C 2.904 179.331 176.870 -0.738 0.000 1.094 152 L CA 1.344 55.705 54.840 -0.799 0.000 0.763 152 L CB -0.680 40.586 42.059 -1.322 0.000 0.908 152 L HN 0.389 nan 8.230 nan 0.000 0.437 153 S N -0.562 114.808 115.700 -0.549 0.000 2.383 153 S HA -0.181 4.074 4.470 -0.357 0.000 0.227 153 S C 1.711 176.209 174.600 -0.171 0.000 1.026 153 S CA 0.981 59.100 58.200 -0.136 0.000 0.981 153 S CB -0.282 62.934 63.200 0.027 0.000 0.818 153 S HN 0.465 nan 8.310 nan 0.000 0.472 154 E N 1.152 121.176 120.200 -0.293 0.000 2.072 154 E HA -0.006 4.130 4.350 -0.357 0.000 0.191 154 E C 2.025 178.231 176.600 -0.656 0.000 0.985 154 E CA 1.368 57.556 56.400 -0.354 0.000 0.801 154 E CB -0.369 29.172 29.700 -0.264 0.000 0.750 154 E HN 0.576 nan 8.360 nan 0.000 0.452 155 I N 0.827 120.827 120.570 -0.950 0.000 2.179 155 I HA -0.275 3.681 4.170 -0.357 0.000 0.242 155 I C 2.727 178.653 176.117 -0.318 0.000 1.088 155 I CA 1.014 61.800 61.300 -0.857 0.000 1.357 155 I CB -0.233 37.313 38.000 -0.756 0.000 1.051 155 I HN 0.032 nan 8.210 nan 0.000 0.409 156 R N 1.212 121.593 120.500 -0.198 0.000 2.096 156 R HA -0.279 3.846 4.340 -0.357 0.000 0.240 156 R C 2.225 178.510 176.300 -0.024 0.000 1.139 156 R CA 2.270 58.349 56.100 -0.034 0.000 0.952 156 R CB -0.290 30.067 30.300 0.095 0.000 0.854 156 R HN 0.395 nan 8.270 nan 0.000 0.436 157 E N -0.345 119.827 120.200 -0.047 0.000 2.077 157 E HA -0.187 3.948 4.350 -0.357 0.000 0.193 157 E C 1.785 178.397 176.600 0.021 0.000 0.989 157 E CA 1.294 57.689 56.400 -0.009 0.000 0.800 157 E CB -0.133 29.562 29.700 -0.009 0.000 0.746 157 E HN 0.507 nan 8.360 nan 0.000 0.452 158 A N 1.028 123.858 122.820 0.016 0.000 1.898 158 A HA -0.192 3.913 4.320 -0.357 0.000 0.216 158 A C 1.937 179.619 177.584 0.165 0.000 1.181 158 A CA 1.594 53.712 52.037 0.135 0.000 0.620 158 A CB -0.576 18.556 19.000 0.221 0.000 0.819 158 A HN 0.265 nan 8.150 nan 0.000 0.442 159 N N 0.008 118.784 118.700 0.126 0.000 2.142 159 N HA -0.146 4.380 4.740 -0.357 0.000 0.186 159 N C 1.839 177.383 175.510 0.057 0.000 1.023 159 N CA 1.536 54.647 53.050 0.101 0.000 0.852 159 N CB -0.539 37.990 38.487 0.070 0.000 0.998 159 N HN 0.657 nan 8.380 nan 0.000 0.424 160 Q N 0.181 120.004 119.800 0.039 0.000 2.181 160 Q HA 0.037 4.163 4.340 -0.357 0.000 0.205 160 Q C 1.659 177.678 176.000 0.032 0.000 0.980 160 Q CA 1.357 57.176 55.803 0.026 0.000 0.862 160 Q CB -0.088 28.660 28.738 0.017 0.000 0.905 160 Q HN 0.389 nan 8.270 nan 0.000 0.429 161 A N -0.314 122.535 122.820 0.047 0.000 2.206 161 A HA 0.242 4.348 4.320 -0.357 0.000 0.211 161 A C 1.433 179.047 177.584 0.051 0.000 1.158 161 A CA 0.965 53.031 52.037 0.049 0.000 0.761 161 A CB -0.029 19.007 19.000 0.061 0.000 0.801 161 A HN 0.459 nan 8.150 nan 0.000 0.473 162 G N -2.340 106.493 108.800 0.055 0.000 2.164 162 G HA2 0.221 3.967 3.960 -0.357 0.000 0.154 162 G HA3 0.221 3.967 3.960 -0.357 0.000 0.154 162 G C 0.321 175.248 174.900 0.045 0.000 1.014 162 G CA -0.044 45.081 45.100 0.041 0.000 0.683 162 G HN 1.479 nan 8.290 nan 0.000 0.500 163 A N 0.150 123.019 122.820 0.082 0.000 2.580 163 A HA 0.451 4.556 4.320 -0.357 0.000 0.244 163 A C 0.443 178.004 177.584 -0.038 0.000 1.045 163 A CA 1.101 53.177 52.037 0.064 0.000 0.761 163 A CB 0.172 19.286 19.000 0.191 0.000 0.962 163 A HN 0.827 nan 8.150 nan 0.000 0.512 164 N N 2.770 121.426 118.700 -0.074 0.000 2.533 164 N HA 0.492 5.018 4.740 -0.357 0.000 0.289 164 N C -3.004 172.440 175.510 -0.111 0.000 1.103 164 N CA -1.409 51.593 53.050 -0.080 0.000 0.877 164 N CB 1.518 39.983 38.487 -0.038 0.000 1.419 164 N HN 0.352 nan 8.380 nan 0.000 0.517 165 P HA 0.115 nan 4.420 nan 0.000 0.270 165 P C -0.273 176.895 177.300 -0.221 0.000 1.223 165 P CA -0.230 62.785 63.100 -0.142 0.000 0.785 165 P CB 0.413 32.038 31.700 -0.125 0.000 0.923 166 Q N 0.522 120.242 119.800 -0.133 0.000 2.428 166 Q HA 0.032 4.157 4.340 -0.357 0.000 0.276 166 Q C -0.949 174.961 176.000 -0.151 0.000 1.059 166 Q CA 0.143 55.887 55.803 -0.098 0.000 0.923 166 Q CB -0.043 28.681 28.738 -0.023 0.000 1.283 166 Q HN 0.326 nan 8.270 nan 0.000 0.447 167 Y N 0.300 120.633 120.300 0.054 0.000 2.304 167 Y HA 0.479 4.813 4.550 -0.360 0.000 0.327 167 Y C 0.344 176.250 175.900 0.011 0.000 1.209 167 Y CA 0.042 58.194 58.100 0.087 0.000 1.299 167 Y CB 1.473 40.060 38.460 0.212 0.000 1.249 167 Y HN 0.800 nan 8.280 nan 0.000 0.519 168 A N 1.618 124.547 122.820 0.182 0.000 2.380 168 A HA 0.889 4.994 4.320 -0.357 0.000 0.315 168 A C -0.952 176.649 177.584 0.028 0.000 1.101 168 A CA -0.590 51.470 52.037 0.038 0.000 0.771 168 A CB 0.804 19.772 19.000 -0.053 0.000 1.287 168 A HN 0.817 nan 8.150 nan 0.000 0.436 169 A N 0.729 123.514 122.820 -0.057 0.000 2.303 169 A HA 0.675 4.780 4.320 -0.357 0.000 0.317 169 A C -0.315 177.164 177.584 -0.176 0.000 1.149 169 A CA -0.417 51.569 52.037 -0.085 0.000 0.822 169 A CB 0.551 19.484 19.000 -0.111 0.000 1.131 169 A HN 0.786 nan 8.150 nan 0.000 0.493 170 Q N 1.293 120.933 119.800 -0.267 0.000 2.320 170 Q HA 0.514 4.640 4.340 -0.357 0.000 0.268 170 Q C -1.370 174.416 176.000 -0.357 0.000 1.023 170 Q CA -0.356 55.040 55.803 -0.679 0.000 0.744 170 Q CB 1.914 29.840 28.738 -1.353 0.000 1.246 170 Q HN 0.596 nan 8.270 nan 0.000 0.462 171 I N 2.440 123.006 120.570 -0.007 0.000 2.582 171 I HA 0.441 4.397 4.170 -0.357 0.000 0.292 171 I C -0.332 175.936 176.117 0.251 0.000 1.066 171 I CA -0.956 60.439 61.300 0.157 0.000 1.053 171 I CB 2.029 40.070 38.000 0.068 0.000 1.241 171 I HN 0.284 nan 8.210 nan 0.000 0.421 172 V N 5.890 125.835 119.914 0.052 0.000 2.398 172 V HA 0.386 4.291 4.120 -0.357 0.000 0.286 172 V C 0.145 176.232 176.094 -0.012 0.000 1.026 172 V CA -0.815 61.359 62.300 -0.211 0.000 0.868 172 V CB 2.023 33.217 31.823 -1.048 0.000 0.982 172 V HN 0.422 nan 8.190 nan 0.000 0.443 173 V N 5.595 125.549 119.914 0.067 0.000 2.385 173 V HA 0.304 4.210 4.120 -0.357 0.000 0.269 173 V C -0.611 175.705 176.094 0.368 0.000 1.043 173 V CA -0.245 62.194 62.300 0.232 0.000 0.906 173 V CB 0.554 32.497 31.823 0.201 0.000 0.995 173 V HN 0.829 nan 8.190 nan 0.000 0.467 174 Y N 4.066 124.542 120.300 0.295 0.000 2.580 174 Y HA 0.447 4.804 4.550 -0.323 0.000 0.305 174 Y C -0.260 175.760 175.900 0.200 0.000 1.069 174 Y CA -0.914 57.334 58.100 0.247 0.000 1.193 174 Y CB 0.846 39.506 38.460 0.335 0.000 1.126 174 Y HN 0.674 nan 8.280 nan 0.000 0.610 175 D N 2.326 122.748 120.400 0.036 0.000 2.881 175 D HA 0.201 4.626 4.640 -0.357 0.000 0.325 175 D C -0.596 175.723 176.300 0.031 0.000 1.621 175 D CA 0.088 53.962 54.000 -0.209 0.000 0.785 175 D CB 0.195 40.630 40.800 -0.608 0.000 1.233 175 D HN 0.413 nan 8.370 nan 0.000 0.447 176 L N 1.893 123.054 121.223 -0.103 0.000 2.514 176 L HA 0.189 4.315 4.340 -0.357 0.000 0.280 176 L C -1.635 175.190 176.870 -0.074 0.000 1.223 176 L CA -0.826 53.809 54.840 -0.340 0.000 0.864 176 L CB 0.176 41.921 42.059 -0.523 0.000 1.118 176 L HN 0.053 nan 8.230 nan 0.000 0.494 177 P HA 0.005 nan 4.420 nan 0.000 0.272 177 P C -0.679 176.696 177.300 0.125 0.000 1.223 177 P CA -0.149 63.032 63.100 0.135 0.000 0.784 177 P CB 0.499 32.265 31.700 0.109 0.000 0.923 178 D N -1.320 119.144 120.400 0.107 0.000 2.686 178 D HA -0.200 4.226 4.640 -0.357 0.000 0.235 178 D C 0.481 176.878 176.300 0.161 0.000 1.160 178 D CA 0.994 55.054 54.000 0.099 0.000 0.645 178 D CB -1.269 39.564 40.800 0.055 0.000 1.039 178 D HN 0.459 nan 8.370 nan 0.000 0.423 179 R N 0.544 121.087 120.500 0.072 0.000 2.734 179 R HA 0.152 4.277 4.340 -0.357 0.000 0.266 179 R C 0.384 176.725 176.300 0.068 0.000 1.044 179 R CA 0.119 56.225 56.100 0.009 0.000 1.128 179 R CB 0.401 30.582 30.300 -0.199 0.000 1.010 179 R HN 0.098 nan 8.270 nan 0.000 0.461 180 D N 1.425 121.890 120.400 0.108 0.000 2.705 180 D HA -0.171 4.255 4.640 -0.357 0.000 0.240 180 D C 0.970 177.331 176.300 0.102 0.000 1.137 180 D CA 0.994 55.060 54.000 0.109 0.000 0.677 180 D CB -1.108 39.734 40.800 0.070 0.000 1.049 180 D HN 0.660 nan 8.370 nan 0.000 0.427 181 c N -1.230 117.464 118.600 0.157 0.000 2.419 181 c HA 0.344 4.699 4.570 -0.357 0.000 0.283 181 c C 2.325 176.460 174.090 0.075 0.000 1.373 181 c CA 0.683 57.073 56.329 0.101 0.000 1.781 181 c CB -1.075 41.469 42.510 0.057 0.000 1.886 181 c HN 0.625 nan 8.230 nan 0.000 0.520 182 A N 0.016 122.885 122.820 0.082 0.000 2.345 182 A HA 0.758 4.864 4.320 -0.357 0.000 0.225 182 A C 0.930 178.557 177.584 0.072 0.000 1.243 182 A CA 0.700 52.781 52.037 0.072 0.000 0.875 182 A CB -0.436 18.607 19.000 0.071 0.000 0.929 182 A HN 1.052 nan 8.150 nan 0.000 0.502 183 A N -2.192 120.662 122.820 0.056 0.000 2.564 183 A HA 0.759 4.864 4.320 -0.357 0.000 0.288 183 A C 0.572 178.211 177.584 0.092 0.000 1.164 183 A CA 0.173 52.266 52.037 0.093 0.000 0.712 183 A CB 0.252 19.254 19.000 0.004 0.000 1.303 183 A HN 0.910 nan 8.150 nan 0.000 0.418 184 A N -1.164 121.726 122.820 0.118 0.000 2.167 184 A HA 0.520 4.625 4.320 -0.357 0.000 0.208 184 A C 1.915 179.551 177.584 0.087 0.000 1.198 184 A CA 1.540 53.631 52.037 0.090 0.000 0.863 184 A CB -0.599 18.449 19.000 0.080 0.000 0.904 184 A HN 1.825 nan 8.150 nan 0.000 0.484 185 A N -0.578 122.315 122.820 0.121 0.000 1.969 185 A HA 0.069 4.175 4.320 -0.357 0.000 0.218 185 A C 1.763 179.399 177.584 0.087 0.000 1.169 185 A CA 1.803 53.915 52.037 0.124 0.000 0.635 185 A CB -0.256 18.887 19.000 0.239 0.000 0.810 185 A HN 0.330 nan 8.150 nan 0.000 0.445 186 S N 0.171 115.914 115.700 0.073 0.000 2.651 186 S HA 0.163 4.418 4.470 -0.357 0.000 0.246 186 S C 0.152 174.786 174.600 0.056 0.000 1.039 186 S CA -0.693 57.560 58.200 0.088 0.000 1.013 186 S CB -0.492 62.801 63.200 0.154 0.000 0.861 186 S HN 0.586 nan 8.310 nan 0.000 0.485 187 N N 2.491 121.214 118.700 0.038 0.000 2.293 187 N HA 0.129 4.654 4.740 -0.357 0.000 0.253 187 N C 0.525 176.022 175.510 -0.023 0.000 1.248 187 N CA 0.792 53.850 53.050 0.014 0.000 0.845 187 N CB 0.424 38.928 38.487 0.029 0.000 1.073 187 N HN 0.368 nan 8.380 nan 0.000 0.464 188 G N 1.451 110.213 108.800 -0.064 0.000 2.642 188 G HA2 0.213 3.959 3.960 -0.357 0.000 0.291 188 G HA3 0.213 3.959 3.960 -0.357 0.000 0.291 188 G C 0.500 175.334 174.900 -0.109 0.000 1.345 188 G CA -0.184 44.840 45.100 -0.127 0.000 1.043 188 G HN 0.756 nan 8.290 nan 0.000 0.528 189 E N -1.656 118.408 120.200 -0.227 0.000 2.285 189 E HA -0.018 4.118 4.350 -0.357 0.000 0.194 189 E C -0.431 176.144 176.600 -0.042 0.000 0.997 189 E CA 0.329 56.593 56.400 -0.227 0.000 0.845 189 E CB 0.145 29.576 29.700 -0.447 0.000 0.782 189 E HN 0.309 nan 8.360 nan 0.000 0.491 190 W N 0.664 121.941 121.300 -0.038 0.000 2.627 190 W HA 0.672 5.117 4.660 -0.358 0.000 0.339 190 W C -0.429 176.077 176.519 -0.023 0.000 1.058 190 W CA -1.603 55.725 57.345 -0.028 0.000 1.223 190 W CB 1.538 30.979 29.460 -0.032 0.000 1.389 190 W HN -0.037 nan 8.180 nan 0.000 0.541 191 A N 3.134 126.086 122.820 0.220 0.000 2.371 191 A HA 0.556 4.662 4.320 -0.357 0.000 0.311 191 A C 0.681 178.301 177.584 0.060 0.000 1.068 191 A CA -0.599 51.504 52.037 0.110 0.000 0.744 191 A CB 1.045 20.091 19.000 0.077 0.000 1.239 191 A HN 0.633 nan 8.150 nan 0.000 0.435 192 I N 1.523 122.115 120.570 0.037 0.000 2.248 192 I HA -0.313 3.643 4.170 -0.357 0.000 0.248 192 I C 2.581 178.692 176.117 -0.010 0.000 1.107 192 I CA 1.981 63.282 61.300 0.003 0.000 1.373 192 I CB -0.126 37.870 38.000 -0.007 0.000 1.055 192 I HN 0.745 nan 8.210 nan 0.000 0.418 193 A N -0.125 122.695 122.820 -0.000 0.000 2.209 193 A HA -0.094 4.012 4.320 -0.357 0.000 0.212 193 A C 1.215 178.796 177.584 -0.006 0.000 1.158 193 A CA 1.008 53.042 52.037 -0.005 0.000 0.742 193 A CB -0.487 18.514 19.000 0.001 0.000 0.790 193 A HN 0.437 nan 8.150 nan 0.000 0.472 194 N N -0.089 118.609 118.700 -0.004 0.000 2.696 194 N HA 0.133 4.658 4.740 -0.357 0.000 0.308 194 N C -0.089 175.389 175.510 -0.054 0.000 1.915 194 N CA -0.110 52.933 53.050 -0.011 0.000 0.906 194 N CB -0.478 38.020 38.487 0.018 0.000 1.284 194 N HN 0.194 nan 8.380 nan 0.000 0.488 195 N N -0.950 117.705 118.700 -0.074 0.000 2.782 195 N HA -0.152 4.374 4.740 -0.357 0.000 0.251 195 N C 1.087 176.475 175.510 -0.203 0.000 1.101 195 N CA 1.057 54.032 53.050 -0.125 0.000 0.764 195 N CB -1.191 37.216 38.487 -0.133 0.000 1.122 195 N HN 0.550 nan 8.380 nan 0.000 0.561 196 G N -0.628 108.082 108.800 -0.150 0.000 2.442 196 G HA2 -0.210 3.536 3.960 -0.357 0.000 0.219 196 G HA3 -0.210 3.536 3.960 -0.357 0.000 0.219 196 G C 1.541 176.346 174.900 -0.158 0.000 1.141 196 G CA 1.187 46.187 45.100 -0.167 0.000 0.763 196 G HN 0.302 nan 8.290 nan 0.000 0.554 197 V N 1.549 121.401 119.914 -0.104 0.000 2.261 197 V HA -0.219 3.687 4.120 -0.357 0.000 0.246 197 V C 2.717 178.740 176.094 -0.118 0.000 1.047 197 V CA 2.020 64.273 62.300 -0.079 0.000 1.015 197 V CB -0.523 31.255 31.823 -0.075 0.000 0.642 197 V HN 0.318 nan 8.190 nan 0.000 0.446 198 N N 0.789 119.394 118.700 -0.157 0.000 2.104 198 N HA -0.163 4.362 4.740 -0.357 0.000 0.190 198 N C 1.638 177.004 175.510 -0.241 0.000 1.024 198 N CA 1.582 54.527 53.050 -0.175 0.000 0.853 198 N CB -0.687 37.709 38.487 -0.151 0.000 1.008 198 N HN 0.475 nan 8.380 nan 0.000 0.424 199 N N 0.198 118.643 118.700 -0.424 0.000 2.104 199 N HA -0.168 4.358 4.740 -0.357 0.000 0.190 199 N C 1.695 176.850 175.510 -0.592 0.000 1.024 199 N CA 0.724 53.300 53.050 -0.791 0.000 0.853 199 N CB -0.636 36.775 38.487 -1.794 0.000 1.008 199 N HN 0.390 nan 8.380 nan 0.000 0.424 200 Y N 1.708 121.755 120.300 -0.422 0.000 2.163 200 Y HA -0.071 4.255 4.550 -0.373 0.000 0.288 200 Y C 2.047 178.018 175.900 0.118 0.000 1.136 200 Y CA 1.520 59.626 58.100 0.010 0.000 1.147 200 Y CB 0.005 38.500 38.460 0.058 0.000 0.987 200 Y HN -0.052 nan 8.280 nan 0.000 0.509 201 K N -0.179 120.236 120.400 0.025 0.000 2.063 201 K HA -0.207 3.899 4.320 -0.357 0.000 0.208 201 K C 2.307 178.947 176.600 0.067 0.000 1.048 201 K CA 1.239 57.472 56.287 -0.089 0.000 0.928 201 K CB -0.404 31.848 32.500 -0.414 0.000 0.713 201 K HN 0.394 nan 8.250 nan 0.000 0.442 202 A N 0.886 123.715 122.820 0.015 0.000 1.902 202 A HA -0.218 3.888 4.320 -0.357 0.000 0.217 202 A C 2.074 179.731 177.584 0.123 0.000 1.181 202 A CA 1.430 53.501 52.037 0.056 0.000 0.623 202 A CB -0.838 18.167 19.000 0.008 0.000 0.818 202 A HN 0.468 nan 8.150 nan 0.000 0.443 203 Y N 0.683 120.984 120.300 0.000 0.000 2.114 203 Y HA -0.253 4.073 4.550 -0.373 0.000 0.282 203 Y C 1.999 177.868 175.900 -0.052 0.000 1.165 203 Y CA 1.959 60.078 58.100 0.032 0.000 1.148 203 Y CB -0.168 38.365 38.460 0.121 0.000 0.972 203 Y HN 0.240 nan 8.280 nan 0.000 0.504 204 I N 1.017 121.548 120.570 -0.066 0.000 2.226 204 I HA -0.300 3.655 4.170 -0.357 0.000 0.245 204 I C 1.839 177.929 176.117 -0.046 0.000 1.100 204 I CA 1.373 62.594 61.300 -0.131 0.000 1.374 204 I CB -1.490 36.551 38.000 0.068 0.000 1.057 204 I HN 0.388 nan 8.210 nan 0.000 0.413 205 N N 0.908 119.644 118.700 0.059 0.000 2.149 205 N HA -0.222 4.304 4.740 -0.357 0.000 0.188 205 N C 1.971 177.482 175.510 0.002 0.000 1.019 205 N CA 1.123 54.199 53.050 0.043 0.000 0.857 205 N CB -0.441 38.098 38.487 0.088 0.000 0.997 205 N HN 0.244 nan 8.380 nan 0.000 0.426 206 R N 1.089 121.587 120.500 -0.004 0.000 2.090 206 R HA 0.177 4.303 4.340 -0.357 0.000 0.228 206 R C 2.104 178.379 176.300 -0.040 0.000 1.110 206 R CA 0.681 56.778 56.100 -0.005 0.000 0.973 206 R CB -0.581 29.735 30.300 0.025 0.000 0.869 206 R HN 0.219 nan 8.270 nan 0.000 0.440 207 I N 0.294 120.791 120.570 -0.121 0.000 2.226 207 I HA -0.297 3.659 4.170 -0.357 0.000 0.245 207 I C 2.625 178.708 176.117 -0.057 0.000 1.100 207 I CA 1.574 62.793 61.300 -0.134 0.000 1.374 207 I CB -0.377 37.465 38.000 -0.265 0.000 1.057 207 I HN 0.237 nan 8.210 nan 0.000 0.413 208 R N 1.041 121.507 120.500 -0.057 0.000 2.083 208 R HA -0.218 3.907 4.340 -0.357 0.000 0.237 208 R C 2.177 178.483 176.300 0.010 0.000 1.137 208 R CA 1.729 57.813 56.100 -0.027 0.000 0.951 208 R CB -0.154 30.118 30.300 -0.046 0.000 0.851 208 R HN 0.249 nan 8.270 nan 0.000 0.434 209 E N 0.658 120.862 120.200 0.007 0.000 2.118 209 E HA -0.192 3.943 4.350 -0.357 0.000 0.195 209 E C 2.064 178.691 176.600 0.045 0.000 0.992 209 E CA 1.299 57.710 56.400 0.018 0.000 0.804 209 E CB -0.242 29.466 29.700 0.013 0.000 0.741 209 E HN 0.504 nan 8.360 nan 0.000 0.458 210 I N 0.538 121.150 120.570 0.070 0.000 2.252 210 I HA -0.237 3.719 4.170 -0.357 0.000 0.245 210 I C 2.349 178.606 176.117 0.234 0.000 1.102 210 I CA 0.712 62.105 61.300 0.156 0.000 1.385 210 I CB -0.175 37.904 38.000 0.131 0.000 1.064 210 I HN 0.037 nan 8.210 nan 0.000 0.414 211 L N 0.168 121.491 121.223 0.167 0.000 2.093 211 L HA -0.188 3.937 4.340 -0.357 0.000 0.208 211 L C 2.485 179.508 176.870 0.255 0.000 1.085 211 L CA 1.301 56.294 54.840 0.255 0.000 0.755 211 L CB -0.471 41.695 42.059 0.179 0.000 0.904 211 L HN 0.219 nan 8.230 nan 0.000 0.435 212 I N -0.499 120.156 120.570 0.142 0.000 2.226 212 I HA -0.275 3.680 4.170 -0.357 0.000 0.245 212 I C 2.530 178.617 176.117 -0.050 0.000 1.100 212 I CA 1.248 62.582 61.300 0.057 0.000 1.374 212 I CB -0.200 37.816 38.000 0.025 0.000 1.057 212 I HN 0.162 nan 8.210 nan 0.000 0.413 213 S N 0.078 115.741 115.700 -0.062 0.000 2.423 213 S HA -0.052 4.204 4.470 -0.357 0.000 0.231 213 S C 1.028 175.357 174.600 -0.452 0.000 1.014 213 S CA 1.096 59.147 58.200 -0.248 0.000 0.965 213 S CB -0.205 62.826 63.200 -0.282 0.000 0.785 213 S HN 0.293 nan 8.310 nan 0.000 0.495 214 F N 1.741 121.631 119.950 -0.100 0.000 2.925 214 F HA 0.251 4.565 4.527 -0.354 0.000 0.302 214 F C 1.589 177.203 175.800 -0.310 0.000 1.189 214 F CA -0.663 57.254 58.000 -0.139 0.000 1.346 214 F CB -0.225 38.727 39.000 -0.080 0.000 0.954 214 F HN 0.068 nan 8.300 nan 0.000 0.506 215 S N -1.316 114.164 115.700 -0.366 0.000 2.469 215 S HA -0.205 4.050 4.470 -0.357 0.000 0.238 215 S C 1.627 175.912 174.600 -0.526 0.000 0.998 215 S CA 1.201 58.870 58.200 -0.886 0.000 0.957 215 S CB -0.376 62.516 63.200 -0.513 0.000 0.764 215 S HN 0.568 nan 8.310 nan 0.000 0.514 216 D N 1.285 121.543 120.400 -0.236 0.000 2.371 216 D HA -0.012 4.413 4.640 -0.357 0.000 0.221 216 D C 0.188 176.458 176.300 -0.049 0.000 0.986 216 D CA 0.162 54.094 54.000 -0.112 0.000 0.899 216 D CB -0.253 40.506 40.800 -0.069 0.000 0.902 216 D HN 0.322 nan 8.370 nan 0.000 0.530 217 V N 1.385 121.282 119.914 -0.029 0.000 2.334 217 V HA 0.184 4.089 4.120 -0.357 0.000 0.281 217 V C 0.466 176.620 176.094 0.100 0.000 1.016 217 V CA -1.064 61.251 62.300 0.024 0.000 0.832 217 V CB 1.340 33.170 31.823 0.012 0.000 0.999 217 V HN 0.027 nan 8.190 nan 0.000 0.439 218 R N 3.153 123.694 120.500 0.068 0.000 2.502 218 R HA 0.210 4.336 4.340 -0.357 0.000 0.292 218 R C -0.463 175.853 176.300 0.027 0.000 0.998 218 R CA 0.498 56.640 56.100 0.071 0.000 1.056 218 R CB 0.308 30.610 30.300 0.004 0.000 0.939 218 R HN 0.756 nan 8.270 nan 0.000 0.411 219 T N 6.230 120.794 114.554 0.018 0.000 2.841 219 T HA 0.415 4.551 4.350 -0.357 0.000 0.285 219 T C -0.286 174.363 174.700 -0.084 0.000 0.991 219 T CA -0.518 61.558 62.100 -0.040 0.000 0.966 219 T CB 0.998 69.862 68.868 -0.007 0.000 0.962 219 T HN 0.460 nan 8.240 nan 0.000 0.438 220 I N 3.910 124.427 120.570 -0.089 0.000 2.354 220 I HA 0.476 4.432 4.170 -0.357 0.000 0.292 220 I C -0.596 175.606 176.117 0.142 0.000 0.989 220 I CA -0.772 60.526 61.300 -0.002 0.000 1.188 220 I CB 1.284 39.203 38.000 -0.134 0.000 1.342 220 I HN 0.319 nan 8.210 nan 0.000 0.457 221 L N 6.586 127.943 121.223 0.223 0.000 2.346 221 L HA 0.604 4.730 4.340 -0.357 0.000 0.276 221 L C -0.662 176.387 176.870 0.298 0.000 1.006 221 L CA -1.049 53.932 54.840 0.235 0.000 0.817 221 L CB 2.191 44.312 42.059 0.102 0.000 1.272 221 L HN 0.235 nan 8.230 nan 0.000 0.421 222 V N 4.254 124.287 119.914 0.199 0.000 2.394 222 V HA 0.352 4.258 4.120 -0.357 0.000 0.282 222 V C 0.114 176.217 176.094 0.015 0.000 1.031 222 V CA -0.492 61.824 62.300 0.027 0.000 0.881 222 V CB 1.887 33.538 31.823 -0.286 0.000 0.982 222 V HN 0.396 nan 8.190 nan 0.000 0.451 223 I N 4.882 125.494 120.570 0.070 0.000 2.297 223 I HA 0.349 4.305 4.170 -0.357 0.000 0.291 223 I C 0.553 176.731 176.117 0.102 0.000 1.033 223 I CA -0.440 60.922 61.300 0.103 0.000 1.253 223 I CB 0.514 38.590 38.000 0.126 0.000 1.396 223 I HN 0.699 nan 8.210 nan 0.000 0.476 224 E N 4.677 124.959 120.200 0.135 0.000 2.369 224 E HA -0.182 3.954 4.350 -0.357 0.000 0.165 224 E C -2.276 174.416 176.600 0.154 0.000 1.622 224 E CA 0.011 56.522 56.400 0.184 0.000 0.660 224 E CB -1.194 28.560 29.700 0.090 0.000 1.085 224 E HN 0.410 nan 8.360 nan 0.000 0.346 225 P HA -0.090 nan 4.420 nan 0.000 0.261 225 P C 0.477 177.900 177.300 0.204 0.000 1.173 225 P CA 0.704 63.868 63.100 0.108 0.000 0.760 225 P CB 0.483 32.185 31.700 0.003 0.000 0.783 226 D N 0.040 120.535 120.400 0.159 0.000 2.265 226 D HA -0.186 4.239 4.640 -0.357 0.000 0.165 226 D C 1.468 177.855 176.300 0.144 0.000 1.190 226 D CA 1.967 56.090 54.000 0.205 0.000 1.121 226 D CB -1.739 39.251 40.800 0.317 0.000 1.158 226 D HN 0.502 nan 8.370 nan 0.000 0.481 227 S N 0.930 116.679 115.700 0.081 0.000 2.354 227 S HA -0.133 4.123 4.470 -0.357 0.000 0.219 227 S C 2.235 176.899 174.600 0.106 0.000 1.035 227 S CA 1.584 59.784 58.200 -0.000 0.000 1.037 227 S CB -0.831 62.151 63.200 -0.362 0.000 0.956 227 S HN 0.465 nan 8.310 nan 0.000 0.428 228 L N 1.625 122.859 121.223 0.019 0.000 2.141 228 L HA 0.033 4.158 4.340 -0.357 0.000 0.209 228 L C 3.199 180.004 176.870 -0.109 0.000 1.094 228 L CA 0.924 55.714 54.840 -0.082 0.000 0.763 228 L CB -0.952 40.915 42.059 -0.320 0.000 0.908 228 L HN 0.488 nan 8.230 nan 0.000 0.437 229 A N 0.470 123.198 122.820 -0.152 0.000 1.908 229 A HA -0.232 3.873 4.320 -0.357 0.000 0.218 229 A C 2.065 179.501 177.584 -0.248 0.000 1.181 229 A CA 1.920 53.639 52.037 -0.530 0.000 0.627 229 A CB -0.575 17.552 19.000 -1.456 0.000 0.818 229 A HN 0.420 nan 8.150 nan 0.000 0.445 230 N N -0.408 118.339 118.700 0.079 0.000 2.205 230 N HA -0.121 4.404 4.740 -0.357 0.000 0.186 230 N C 1.573 177.172 175.510 0.148 0.000 1.015 230 N CA 1.494 54.715 53.050 0.284 0.000 0.862 230 N CB -0.346 38.335 38.487 0.323 0.000 0.986 230 N HN 0.383 nan 8.380 nan 0.000 0.429 231 M N 0.082 119.732 119.600 0.083 0.000 2.296 231 M HA -0.022 4.243 4.480 -0.357 0.000 0.265 231 M C 1.995 178.301 176.300 0.009 0.000 1.064 231 M CA 0.536 55.853 55.300 0.029 0.000 1.109 231 M CB -0.805 31.800 32.600 0.008 0.000 1.396 231 M HN -0.093 nan 8.290 nan 0.000 0.430 232 V N 0.242 120.154 119.914 -0.002 0.000 2.283 232 V HA -0.186 3.720 4.120 -0.357 0.000 0.243 232 V C 2.427 178.561 176.094 0.067 0.000 1.039 232 V CA 2.322 64.632 62.300 0.017 0.000 1.016 232 V CB -1.131 30.691 31.823 -0.002 0.000 0.650 232 V HN 0.598 nan 8.190 nan 0.000 0.449 233 T N -4.050 110.585 114.554 0.134 0.000 3.001 233 T HA 0.137 4.273 4.350 -0.357 0.000 0.251 233 T C 0.930 175.719 174.700 0.148 0.000 1.040 233 T CA 0.107 62.312 62.100 0.174 0.000 0.985 233 T CB -0.044 69.016 68.868 0.320 0.000 1.011 233 T HN 0.325 nan 8.240 nan 0.000 0.509 234 N N 0.770 119.556 118.700 0.144 0.000 2.416 234 N HA 0.305 4.831 4.740 -0.357 0.000 0.267 234 N C 0.771 176.315 175.510 0.057 0.000 1.294 234 N CA -0.189 52.926 53.050 0.108 0.000 0.891 234 N CB 0.670 39.242 38.487 0.141 0.000 1.238 234 N HN 0.237 nan 8.380 nan 0.000 0.508 235 M N 0.608 120.231 119.600 0.039 0.000 2.446 235 M HA -0.048 4.218 4.480 -0.357 0.000 0.263 235 M C 1.369 177.675 176.300 0.009 0.000 1.066 235 M CA 0.873 56.179 55.300 0.010 0.000 1.087 235 M CB -0.685 31.918 32.600 0.006 0.000 1.406 235 M HN 0.263 nan 8.290 nan 0.000 0.459 236 N N 0.623 119.335 118.700 0.020 0.000 2.494 236 N HA -0.030 4.495 4.740 -0.357 0.000 0.182 236 N C 0.178 175.699 175.510 0.018 0.000 1.076 236 N CA 0.275 53.335 53.050 0.017 0.000 0.908 236 N CB -0.229 38.270 38.487 0.020 0.000 0.967 236 N HN 0.181 nan 8.380 nan 0.000 0.449 237 V N 2.831 122.758 119.914 0.022 0.000 2.408 237 V HA 0.146 4.051 4.120 -0.357 0.000 0.267 237 V C -1.263 174.833 176.094 0.004 0.000 1.047 237 V CA -1.221 61.094 62.300 0.024 0.000 0.937 237 V CB 1.373 33.221 31.823 0.041 0.000 0.999 237 V HN -0.043 nan 8.190 nan 0.000 0.472 238 P HA -0.197 nan 4.420 nan 0.000 0.216 238 P C 1.680 178.965 177.300 -0.025 0.000 1.154 238 P CA 1.246 64.340 63.100 -0.010 0.000 0.865 238 P CB 0.280 31.979 31.700 -0.002 0.000 0.789 239 K N -0.953 119.437 120.400 -0.017 0.000 2.097 239 K HA -0.137 3.969 4.320 -0.357 0.000 0.206 239 K C 1.771 178.318 176.600 -0.089 0.000 1.049 239 K CA 1.518 57.785 56.287 -0.034 0.000 0.933 239 K CB -0.514 31.984 32.500 -0.004 0.000 0.717 239 K HN 0.126 nan 8.250 nan 0.000 0.442 240 c N 0.287 118.842 118.600 -0.076 0.000 2.500 240 c HA -0.039 4.317 4.570 -0.357 0.000 0.279 240 c C 2.978 176.969 174.090 -0.166 0.000 1.288 240 c CA 1.021 57.267 56.329 -0.138 0.000 1.710 240 c CB -0.735 41.750 42.510 -0.040 0.000 2.052 240 c HN 0.692 nan 8.230 nan 0.000 0.488 241 S N 1.465 117.110 115.700 -0.092 0.000 2.383 241 S HA -0.079 4.176 4.470 -0.357 0.000 0.229 241 S C 1.967 176.505 174.600 -0.103 0.000 1.030 241 S CA 1.757 59.907 58.200 -0.082 0.000 1.002 241 S CB -0.980 62.194 63.200 -0.044 0.000 0.829 241 S HN 0.615 nan 8.310 nan 0.000 0.467 242 G N 0.915 109.653 108.800 -0.103 0.000 2.443 242 G HA2 0.229 3.975 3.960 -0.357 0.000 0.219 242 G HA3 0.229 3.975 3.960 -0.357 0.000 0.219 242 G C 1.408 176.224 174.900 -0.140 0.000 1.131 242 G CA 0.536 45.578 45.100 -0.096 0.000 0.775 242 G HN 0.806 nan 8.290 nan 0.000 0.547 243 A N 0.320 122.994 122.820 -0.243 0.000 2.238 243 A HA 0.670 4.775 4.320 -0.357 0.000 0.210 243 A C 2.502 179.819 177.584 -0.446 0.000 1.179 243 A CA 1.235 53.039 52.037 -0.388 0.000 0.827 243 A CB -0.172 18.418 19.000 -0.682 0.000 0.856 243 A HN 0.488 nan 8.150 nan 0.000 0.488 244 A N 0.908 123.542 122.820 -0.310 0.000 1.883 244 A HA -0.144 3.962 4.320 -0.357 0.000 0.217 244 A C 2.528 180.062 177.584 -0.084 0.000 1.186 244 A CA 2.341 54.255 52.037 -0.206 0.000 0.624 244 A CB -0.979 17.949 19.000 -0.120 0.000 0.822 244 A HN 0.977 nan 8.150 nan 0.000 0.444 245 S N -1.131 114.527 115.700 -0.069 0.000 2.383 245 S HA -0.143 4.112 4.470 -0.357 0.000 0.227 245 S C 1.862 176.460 174.600 -0.003 0.000 1.026 245 S CA 1.934 60.118 58.200 -0.028 0.000 0.981 245 S CB -1.148 62.034 63.200 -0.029 0.000 0.818 245 S HN 0.479 nan 8.310 nan 0.000 0.472 246 T N 1.193 115.739 114.554 -0.013 0.000 2.737 246 T HA -0.010 4.125 4.350 -0.357 0.000 0.265 246 T C 1.496 176.267 174.700 0.118 0.000 1.038 246 T CA 1.419 63.535 62.100 0.027 0.000 1.144 246 T CB -0.538 68.335 68.868 0.009 0.000 0.866 246 T HN 0.405 nan 8.240 nan 0.000 0.434 247 Y N 1.680 121.934 120.300 -0.076 0.000 2.165 247 Y HA -0.084 4.264 4.550 -0.336 0.000 0.286 247 Y C 2.633 178.502 175.900 -0.053 0.000 1.155 247 Y CA 0.679 58.730 58.100 -0.081 0.000 1.164 247 Y CB -0.759 37.661 38.460 -0.065 0.000 0.978 247 Y HN 0.137 nan 8.280 nan 0.000 0.513 248 R N 0.625 121.202 120.500 0.129 0.000 2.073 248 R HA -0.198 3.927 4.340 -0.357 0.000 0.234 248 R C 2.282 178.617 176.300 0.058 0.000 1.134 248 R CA 1.864 58.000 56.100 0.060 0.000 0.952 248 R CB -0.392 29.925 30.300 0.029 0.000 0.850 248 R HN 0.458 nan 8.270 nan 0.000 0.433 249 E N 0.465 120.698 120.200 0.056 0.000 2.077 249 E HA -0.203 3.932 4.350 -0.357 0.000 0.193 249 E C 2.026 178.691 176.600 0.109 0.000 0.989 249 E CA 1.368 57.806 56.400 0.063 0.000 0.800 249 E CB -0.068 29.651 29.700 0.033 0.000 0.746 249 E HN 0.459 nan 8.360 nan 0.000 0.452 250 L N 0.333 121.609 121.223 0.089 0.000 2.240 250 L HA -0.076 4.050 4.340 -0.357 0.000 0.211 250 L C 2.568 179.572 176.870 0.224 0.000 1.106 250 L CA 1.085 56.014 54.840 0.148 0.000 0.793 250 L CB -0.295 41.734 42.059 -0.051 0.000 0.927 250 L HN 0.182 nan 8.230 nan 0.000 0.446 251 T N 0.378 115.003 114.554 0.119 0.000 2.701 251 T HA -0.118 4.018 4.350 -0.357 0.000 0.263 251 T C 1.947 176.722 174.700 0.126 0.000 1.040 251 T CA 1.284 63.453 62.100 0.115 0.000 1.147 251 T CB -0.145 68.754 68.868 0.053 0.000 0.865 251 T HN 0.160 nan 8.240 nan 0.000 0.426 252 I N -0.041 120.591 120.570 0.103 0.000 2.208 252 I HA -0.219 3.737 4.170 -0.357 0.000 0.245 252 I C 2.245 178.428 176.117 0.110 0.000 1.097 252 I CA 1.542 62.888 61.300 0.076 0.000 1.363 252 I CB -0.418 37.614 38.000 0.054 0.000 1.051 252 I HN 0.215 nan 8.210 nan 0.000 0.413 253 Y N 1.571 121.906 120.300 0.059 0.000 2.114 253 Y HA -0.355 3.977 4.550 -0.362 0.000 0.282 253 Y C 2.551 178.495 175.900 0.073 0.000 1.165 253 Y CA 1.761 59.902 58.100 0.069 0.000 1.148 253 Y CB -0.407 38.119 38.460 0.110 0.000 0.972 253 Y HN 0.142 nan 8.280 nan 0.000 0.504 254 A N -0.001 122.964 122.820 0.241 0.000 1.902 254 A HA -0.155 3.950 4.320 -0.357 0.000 0.217 254 A C 2.287 179.886 177.584 0.026 0.000 1.181 254 A CA 1.804 53.929 52.037 0.146 0.000 0.623 254 A CB -1.139 18.016 19.000 0.259 0.000 0.818 254 A HN 0.546 nan 8.150 nan 0.000 0.443 255 L N -0.871 120.370 121.223 0.031 0.000 2.083 255 L HA -0.211 3.915 4.340 -0.357 0.000 0.209 255 L C 2.553 179.382 176.870 -0.067 0.000 1.083 255 L CA 1.781 56.614 54.840 -0.012 0.000 0.752 255 L CB -0.469 41.587 42.059 -0.005 0.000 0.899 255 L HN 0.368 nan 8.230 nan 0.000 0.433 256 K N -0.727 119.613 120.400 -0.100 0.000 2.103 256 K HA -0.113 3.992 4.320 -0.357 0.000 0.204 256 K C 2.225 178.723 176.600 -0.170 0.000 1.052 256 K CA 0.752 56.956 56.287 -0.138 0.000 0.945 256 K CB -0.004 32.405 32.500 -0.151 0.000 0.722 256 K HN 0.215 nan 8.250 nan 0.000 0.443 257 Q N 0.425 120.087 119.800 -0.230 0.000 2.245 257 Q HA 0.021 4.146 4.340 -0.357 0.000 0.201 257 Q C 1.651 177.567 176.000 -0.139 0.000 0.955 257 Q CA 0.965 56.627 55.803 -0.236 0.000 0.870 257 Q CB 0.305 28.829 28.738 -0.356 0.000 0.945 257 Q HN 0.340 nan 8.270 nan 0.000 0.461 258 L N 0.822 121.979 121.223 -0.111 0.000 2.653 258 L HA 0.127 4.253 4.340 -0.357 0.000 0.231 258 L C 0.279 177.089 176.870 -0.100 0.000 1.153 258 L CA -0.267 54.518 54.840 -0.092 0.000 0.933 258 L CB 0.163 42.180 42.059 -0.070 0.000 1.175 258 L HN -0.089 nan 8.230 nan 0.000 0.473 259 D N 1.889 122.231 120.400 -0.097 0.000 2.470 259 D HA 0.314 4.739 4.640 -0.357 0.000 0.226 259 D C -0.467 175.782 176.300 -0.084 0.000 1.196 259 D CA 0.304 54.249 54.000 -0.092 0.000 0.979 259 D CB 0.011 40.758 40.800 -0.088 0.000 1.059 259 D HN 0.097 nan 8.370 nan 0.000 0.515 260 L N 3.691 124.851 121.223 -0.105 0.000 2.354 260 L HA 0.432 4.557 4.340 -0.357 0.000 0.264 260 L C -1.407 175.422 176.870 -0.069 0.000 1.008 260 L CA -2.268 52.528 54.840 -0.073 0.000 0.819 260 L CB 2.215 44.219 42.059 -0.090 0.000 1.339 260 L HN 0.042 nan 8.230 nan 0.000 0.420 261 P HA -0.162 nan 4.420 nan 0.000 0.219 261 P C 0.671 178.013 177.300 0.069 0.000 1.146 261 P CA 1.331 64.461 63.100 0.050 0.000 0.808 261 P CB -0.066 31.677 31.700 0.072 0.000 0.779 262 H N -2.762 116.293 119.070 -0.026 0.000 2.542 262 H HA 0.311 4.656 4.556 -0.353 0.000 0.283 262 H C -0.256 175.053 175.328 -0.031 0.000 1.059 262 H CA -0.204 55.829 56.048 -0.026 0.000 1.162 262 H CB -0.364 29.387 29.762 -0.018 0.000 1.539 262 H HN -0.114 nan 8.280 nan 0.000 0.543 263 V N 1.515 121.188 119.914 -0.402 0.000 2.483 263 V HA 0.655 4.561 4.120 -0.357 0.000 0.295 263 V C 0.114 176.104 176.094 -0.172 0.000 1.035 263 V CA -0.587 61.512 62.300 -0.335 0.000 0.896 263 V CB 1.450 33.040 31.823 -0.389 0.000 0.986 263 V HN 0.619 nan 8.190 nan 0.000 0.447 264 A N 5.968 128.714 122.820 -0.124 0.000 2.331 264 A HA 0.894 5.000 4.320 -0.357 0.000 0.320 264 A C -0.634 176.890 177.584 -0.100 0.000 1.138 264 A CA -0.595 51.367 52.037 -0.125 0.000 0.790 264 A CB 1.101 20.051 19.000 -0.083 0.000 1.206 264 A HN 0.802 nan 8.150 nan 0.000 0.470 265 M N 1.754 121.242 119.600 -0.187 0.000 2.436 265 M HA 0.479 4.744 4.480 -0.357 0.000 0.331 265 M C -1.740 174.392 176.300 -0.279 0.000 1.135 265 M CA -0.217 55.024 55.300 -0.099 0.000 0.987 265 M CB 1.827 34.397 32.600 -0.050 0.000 1.687 265 M HN 0.700 nan 8.290 nan 0.000 0.445 266 Y N 2.376 122.708 120.300 0.054 0.000 2.326 266 Y HA 0.463 4.786 4.550 -0.378 0.000 0.331 266 Y C -0.152 175.766 175.900 0.029 0.000 0.962 266 Y CA -0.648 57.467 58.100 0.024 0.000 1.167 266 Y CB 1.369 39.842 38.460 0.021 0.000 1.148 266 Y HN 0.579 nan 8.280 nan 0.000 0.463 267 M N 2.554 122.255 119.600 0.168 0.000 2.228 267 M HA 0.058 4.324 4.480 -0.357 0.000 0.351 267 M C -0.114 176.279 176.300 0.156 0.000 1.233 267 M CA 0.120 55.535 55.300 0.192 0.000 1.129 267 M CB 0.402 33.184 32.600 0.303 0.000 1.604 267 M HN 0.692 nan 8.290 nan 0.000 0.457 268 D N 2.121 122.613 120.400 0.154 0.000 2.455 268 D HA 0.261 4.687 4.640 -0.357 0.000 0.241 268 D C -0.375 176.014 176.300 0.149 0.000 1.138 268 D CA 0.277 54.345 54.000 0.113 0.000 0.877 268 D CB 0.755 41.608 40.800 0.088 0.000 1.187 268 D HN 0.640 nan 8.370 nan 0.000 0.451 269 A N 3.499 126.350 122.820 0.052 0.000 2.795 269 A HA 0.630 4.735 4.320 -0.357 0.000 0.282 269 A C 0.947 178.557 177.584 0.044 0.000 0.964 269 A CA 0.186 52.198 52.037 -0.042 0.000 1.045 269 A CB -0.256 18.602 19.000 -0.237 0.000 1.174 269 A HN 0.953 nan 8.150 nan 0.000 0.493 270 G N 0.839 109.612 108.800 -0.046 0.000 2.596 270 G HA2 -0.036 3.710 3.960 -0.357 0.000 0.295 270 G HA3 -0.036 3.710 3.960 -0.357 0.000 0.295 270 G C 0.005 175.016 174.900 0.186 0.000 1.240 270 G CA 1.242 46.276 45.100 -0.110 0.000 0.985 270 G HN 2.460 nan 8.290 nan 0.000 0.555 271 H N -4.145 114.949 119.070 0.039 0.000 2.902 271 H HA 0.771 5.106 4.556 -0.369 0.000 0.297 271 H C 1.122 176.121 175.328 -0.548 0.000 1.406 271 H CA 0.535 56.572 56.048 -0.019 0.000 1.134 271 H CB 0.723 30.538 29.762 0.088 0.000 1.833 271 H HN 1.415 nan 8.280 nan 0.000 0.527 272 A N 0.282 122.935 122.820 -0.278 0.000 1.948 272 A HA -0.028 4.078 4.320 -0.357 0.000 0.220 272 A C 2.098 179.258 177.584 -0.706 0.000 1.177 272 A CA 1.960 53.683 52.037 -0.523 0.000 0.636 272 A CB -1.487 17.561 19.000 0.081 0.000 0.815 272 A HN 0.976 nan 8.150 nan 0.000 0.449 273 G N -3.533 104.759 108.800 -0.846 0.000 3.181 273 G HA2 0.157 3.902 3.960 -0.357 0.000 0.219 273 G HA3 0.157 3.902 3.960 -0.357 0.000 0.219 273 G C 0.822 175.373 174.900 -0.583 0.000 1.182 273 G CA 0.568 44.671 45.100 -1.662 0.000 0.791 273 G HN 0.551 nan 8.290 nan 0.000 0.537 274 W N -0.112 120.645 121.300 -0.904 0.000 3.797 274 W HA 0.339 4.780 4.660 -0.365 0.000 0.217 274 W C 1.536 177.860 176.519 -0.325 0.000 0.934 274 W CA 0.349 57.344 57.345 -0.585 0.000 2.464 274 W CB -0.387 28.557 29.460 -0.861 0.000 1.165 274 W HN 0.017 nan 8.180 nan 0.000 0.677 275 L N 0.943 121.967 121.223 -0.333 0.000 2.529 275 L HA 0.239 4.364 4.340 -0.357 0.000 0.223 275 L C 2.183 178.800 176.870 -0.422 0.000 1.113 275 L CA 0.967 55.595 54.840 -0.353 0.000 0.861 275 L CB -0.946 40.872 42.059 -0.401 0.000 1.012 275 L HN 0.173 nan 8.230 nan 0.000 0.461 276 G N -0.867 107.503 108.800 -0.716 0.000 2.712 276 G HA2 -0.129 3.616 3.960 -0.357 0.000 0.212 276 G HA3 -0.129 3.616 3.960 -0.357 0.000 0.212 276 G C 0.061 174.821 174.900 -0.234 0.000 1.142 276 G CA -0.507 44.252 45.100 -0.568 0.000 0.789 276 G HN 0.152 nan 8.290 nan 0.000 0.535 277 W N 0.679 121.874 121.300 -0.175 0.000 2.295 277 W HA 0.274 4.716 4.660 -0.362 0.000 0.335 277 W C -1.189 175.320 176.519 -0.017 0.000 1.351 277 W CA -1.679 55.637 57.345 -0.049 0.000 1.273 277 W CB 0.508 29.947 29.460 -0.035 0.000 1.214 277 W HN 0.027 nan 8.180 nan 0.000 0.563 278 P HA -0.322 nan 4.420 nan 0.000 0.218 278 P C 1.299 178.693 177.300 0.157 0.000 1.152 278 P CA 2.973 66.174 63.100 0.169 0.000 0.857 278 P CB 0.061 31.863 31.700 0.170 0.000 0.787 279 A N -1.448 121.482 122.820 0.183 0.000 2.067 279 A HA -0.089 4.016 4.320 -0.357 0.000 0.217 279 A C 1.879 179.527 177.584 0.107 0.000 1.156 279 A CA 1.298 53.408 52.037 0.123 0.000 0.683 279 A CB -0.727 18.329 19.000 0.093 0.000 0.808 279 A HN 0.144 nan 8.150 nan 0.000 0.455 280 N N -0.870 117.906 118.700 0.127 0.000 2.368 280 N HA 0.122 4.648 4.740 -0.357 0.000 0.178 280 N C 1.403 176.953 175.510 0.066 0.000 1.076 280 N CA 0.327 53.432 53.050 0.093 0.000 0.889 280 N CB -0.047 38.502 38.487 0.103 0.000 1.040 280 N HN 0.523 nan 8.380 nan 0.000 0.463 281 I N 1.091 121.698 120.570 0.062 0.000 2.439 281 I HA -0.236 3.720 4.170 -0.357 0.000 0.251 281 I C 1.813 178.011 176.117 0.135 0.000 1.139 281 I CA 1.188 62.505 61.300 0.028 0.000 1.438 281 I CB 0.266 38.286 38.000 0.033 0.000 1.085 281 I HN 0.085 nan 8.210 nan 0.000 0.427 282 Q N 0.823 120.708 119.800 0.142 0.000 2.049 282 Q HA -0.096 4.029 4.340 -0.357 0.000 0.198 282 Q C -0.724 175.378 176.000 0.169 0.000 0.971 282 Q CA 1.574 57.475 55.803 0.163 0.000 0.833 282 Q CB -1.013 27.799 28.738 0.124 0.000 0.896 282 Q HN 0.456 nan 8.270 nan 0.000 0.434 283 P HA -0.125 nan 4.420 nan 0.000 0.220 283 P C 0.758 178.160 177.300 0.169 0.000 1.148 283 P CA 1.663 64.838 63.100 0.125 0.000 0.803 283 P CB 0.027 31.780 31.700 0.088 0.000 0.782 284 A N 0.996 123.944 122.820 0.214 0.000 1.865 284 A HA -0.103 4.002 4.320 -0.357 0.000 0.217 284 A C 2.518 180.475 177.584 0.621 0.000 1.191 284 A CA 2.410 54.672 52.037 0.375 0.000 0.623 284 A CB -1.618 17.538 19.000 0.261 0.000 0.826 284 A HN 0.224 nan 8.150 nan 0.000 0.444 285 A N -0.408 122.774 122.820 0.604 0.000 1.933 285 A HA -0.185 3.920 4.320 -0.357 0.000 0.218 285 A C 1.917 179.696 177.584 0.325 0.000 1.175 285 A CA 1.713 54.058 52.037 0.514 0.000 0.628 285 A CB -0.549 18.683 19.000 0.388 0.000 0.814 285 A HN 0.662 nan 8.150 nan 0.000 0.444 286 E N -0.875 119.473 120.200 0.247 0.000 2.051 286 E HA -0.195 3.941 4.350 -0.357 0.000 0.192 286 E C 1.971 178.659 176.600 0.148 0.000 0.991 286 E CA 1.299 57.799 56.400 0.167 0.000 0.799 286 E CB -0.248 29.526 29.700 0.122 0.000 0.748 286 E HN 0.530 nan 8.360 nan 0.000 0.449 287 L N 0.114 121.416 121.223 0.132 0.000 2.005 287 L HA -0.121 4.004 4.340 -0.357 0.000 0.207 287 L C 1.980 178.844 176.870 -0.009 0.000 1.072 287 L CA 1.656 56.496 54.840 0.000 0.000 0.744 287 L CB -0.491 41.491 42.059 -0.128 0.000 0.895 287 L HN 0.006 nan 8.230 nan 0.000 0.433 288 F N -0.004 120.049 119.950 0.171 0.000 2.134 288 F HA -0.130 4.172 4.527 -0.375 0.000 0.299 288 F C 2.523 178.460 175.800 0.228 0.000 1.097 288 F CA 1.417 59.541 58.000 0.207 0.000 1.264 288 F CB -1.067 38.078 39.000 0.243 0.000 1.001 288 F HN 0.201 nan 8.300 nan 0.000 0.479 289 A N -0.425 122.638 122.820 0.404 0.000 1.969 289 A HA -0.199 3.907 4.320 -0.357 0.000 0.218 289 A C 2.208 179.901 177.584 0.181 0.000 1.169 289 A CA 1.672 53.902 52.037 0.322 0.000 0.635 289 A CB -0.651 18.509 19.000 0.266 0.000 0.810 289 A HN 0.349 nan 8.150 nan 0.000 0.445 290 K N -0.427 120.047 120.400 0.124 0.000 2.057 290 K HA -0.057 4.049 4.320 -0.357 0.000 0.206 290 K C 1.741 178.355 176.600 0.024 0.000 1.050 290 K CA 1.145 57.466 56.287 0.058 0.000 0.935 290 K CB -0.176 32.347 32.500 0.039 0.000 0.715 290 K HN 0.345 nan 8.250 nan 0.000 0.439 291 I N 0.890 121.474 120.570 0.024 0.000 2.226 291 I HA -0.280 3.676 4.170 -0.357 0.000 0.245 291 I C 2.259 178.365 176.117 -0.019 0.000 1.100 291 I CA 1.360 62.658 61.300 -0.003 0.000 1.374 291 I CB -1.079 36.914 38.000 -0.012 0.000 1.057 291 I HN 0.253 nan 8.210 nan 0.000 0.413 292 Y N 2.040 122.215 120.300 -0.208 0.000 2.128 292 Y HA -0.293 4.042 4.550 -0.358 0.000 0.284 292 Y C 2.747 178.497 175.900 -0.250 0.000 1.154 292 Y CA 2.364 60.229 58.100 -0.391 0.000 1.149 292 Y CB -0.434 37.503 38.460 -0.872 0.000 0.976 292 Y HN 0.343 nan 8.280 nan 0.000 0.505 293 E N -0.474 119.616 120.200 -0.183 0.000 2.077 293 E HA -0.231 3.904 4.350 -0.357 0.000 0.193 293 E C 1.467 177.959 176.600 -0.180 0.000 0.989 293 E CA 1.674 57.947 56.400 -0.211 0.000 0.800 293 E CB -0.275 29.384 29.700 -0.068 0.000 0.746 293 E HN 0.455 nan 8.360 nan 0.000 0.452 294 D N 0.193 120.525 120.400 -0.113 0.000 2.269 294 D HA -0.037 4.389 4.640 -0.357 0.000 0.208 294 D C 1.464 177.704 176.300 -0.099 0.000 0.963 294 D CA 1.059 55.010 54.000 -0.082 0.000 0.864 294 D CB 0.025 40.799 40.800 -0.042 0.000 0.936 294 D HN 0.322 nan 8.370 nan 0.000 0.505 295 A N -0.234 122.501 122.820 -0.142 0.000 2.238 295 A HA 0.387 4.492 4.320 -0.357 0.000 0.208 295 A C 1.729 179.197 177.584 -0.193 0.000 1.177 295 A CA 0.951 52.903 52.037 -0.143 0.000 0.804 295 A CB -0.221 18.696 19.000 -0.139 0.000 0.823 295 A HN 0.216 nan 8.150 nan 0.000 0.482 296 G N -0.218 108.442 108.800 -0.233 0.000 2.137 296 G HA2 -0.286 3.460 3.960 -0.357 0.000 0.237 296 G HA3 -0.286 3.460 3.960 -0.357 0.000 0.237 296 G C 0.243 174.935 174.900 -0.347 0.000 1.002 296 G CA 0.220 45.178 45.100 -0.236 0.000 0.702 296 G HN 0.743 nan 8.290 nan 0.000 0.515 297 K N -1.651 118.379 120.400 -0.616 0.000 3.653 297 K HA -0.166 3.940 4.320 -0.357 0.000 0.275 297 K C -2.267 174.062 176.600 -0.453 0.000 0.962 297 K CA 0.723 56.410 56.287 -0.999 0.000 0.773 297 K CB -1.233 30.770 32.500 -0.828 0.000 1.463 297 K HN 0.503 nan 8.250 nan 0.000 0.450 298 P HA -0.039 nan 4.420 nan 0.000 0.268 298 P C 0.742 178.004 177.300 -0.063 0.000 1.204 298 P CA -0.209 62.806 63.100 -0.142 0.000 0.768 298 P CB 0.777 32.411 31.700 -0.111 0.000 0.842 299 R N 3.691 124.158 120.500 -0.055 0.000 2.117 299 R HA -0.229 3.897 4.340 -0.357 0.000 0.243 299 R C 1.553 177.836 176.300 -0.028 0.000 1.143 299 R CA 2.130 58.215 56.100 -0.026 0.000 0.968 299 R CB -0.745 29.535 30.300 -0.033 0.000 0.863 299 R HN 0.548 nan 8.270 nan 0.000 0.444 300 A N 0.520 123.309 122.820 -0.051 0.000 2.168 300 A HA 0.060 4.165 4.320 -0.357 0.000 0.215 300 A C 0.870 178.398 177.584 -0.093 0.000 1.152 300 A CA 0.295 52.285 52.037 -0.078 0.000 0.716 300 A CB 0.124 19.066 19.000 -0.096 0.000 0.794 300 A HN 0.119 nan 8.150 nan 0.000 0.465 301 V N 1.286 121.175 119.914 -0.043 0.000 2.397 301 V HA 0.094 4.000 4.120 -0.357 0.000 0.262 301 V C 1.506 177.550 176.094 -0.083 0.000 1.047 301 V CA 0.336 62.611 62.300 -0.041 0.000 1.003 301 V CB 0.415 32.286 31.823 0.080 0.000 1.037 301 V HN 0.589 nan 8.190 nan 0.000 0.480 302 R N 3.795 124.120 120.500 -0.291 0.000 2.173 302 R HA 0.346 4.472 4.340 -0.357 0.000 0.208 302 R C 0.926 177.023 176.300 -0.339 0.000 1.035 302 R CA 1.235 57.118 56.100 -0.362 0.000 1.004 302 R CB 0.263 30.157 30.300 -0.676 0.000 0.917 302 R HN 0.863 nan 8.270 nan 0.000 0.462 303 G N -1.487 107.101 108.800 -0.354 0.000 2.534 303 G HA2 0.143 3.888 3.960 -0.357 0.000 0.142 303 G HA3 0.143 3.888 3.960 -0.357 0.000 0.142 303 G C -1.713 173.053 174.900 -0.222 0.000 1.178 303 G CA -0.476 44.410 45.100 -0.357 0.000 1.037 303 G HN 0.040 nan 8.290 nan 0.000 0.474 304 L N 0.363 121.374 121.223 -0.353 0.000 2.371 304 L HA 0.818 4.944 4.340 -0.357 0.000 0.262 304 L C 0.097 176.950 176.870 -0.030 0.000 1.006 304 L CA -1.008 53.675 54.840 -0.262 0.000 0.818 304 L CB 2.309 43.992 42.059 -0.627 0.000 1.354 304 L HN 0.976 nan 8.230 nan 0.000 0.415 305 A N 0.676 123.522 122.820 0.044 0.000 2.317 305 A HA 0.831 4.937 4.320 -0.357 0.000 0.327 305 A C -0.286 177.372 177.584 0.124 0.000 1.178 305 A CA -0.394 51.664 52.037 0.034 0.000 0.817 305 A CB 1.329 20.301 19.000 -0.046 0.000 1.189 305 A HN 0.693 nan 8.150 nan 0.000 0.489 306 T N -0.914 113.751 114.554 0.184 0.000 2.916 306 T HA 0.560 4.695 4.350 -0.357 0.000 0.292 306 T C 0.166 175.001 174.700 0.225 0.000 1.055 306 T CA -0.273 61.989 62.100 0.269 0.000 1.009 306 T CB 1.345 70.448 68.868 0.393 0.000 1.118 306 T HN 1.184 nan 8.240 nan 0.000 0.497 307 N N -0.354 118.508 118.700 0.269 0.000 2.850 307 N HA -0.151 4.375 4.740 -0.357 0.000 0.249 307 N C -0.342 175.217 175.510 0.082 0.000 1.060 307 N CA 0.807 53.969 53.050 0.186 0.000 0.825 307 N CB -1.704 36.892 38.487 0.182 0.000 1.132 307 N HN 0.697 nan 8.380 nan 0.000 0.564 308 V N 0.870 120.841 119.914 0.095 0.000 2.540 308 V HA 0.345 4.251 4.120 -0.357 0.000 0.297 308 V C 1.704 177.817 176.094 0.031 0.000 1.024 308 V CA 0.847 63.179 62.300 0.053 0.000 1.105 308 V CB 0.357 32.201 31.823 0.036 0.000 0.938 308 V HN 0.661 nan 8.190 nan 0.000 0.482 309 A N 3.653 126.465 122.820 -0.015 0.000 2.847 309 A HA -0.219 3.886 4.320 -0.357 0.000 0.263 309 A C 0.706 178.083 177.584 -0.346 0.000 1.391 309 A CA 1.570 53.528 52.037 -0.131 0.000 0.866 309 A CB -1.895 17.061 19.000 -0.073 0.000 1.057 309 A HN 0.822 nan 8.150 nan 0.000 0.673 310 N N -2.636 115.827 118.700 -0.394 0.000 3.100 310 N HA 0.733 5.258 4.740 -0.357 0.000 0.344 310 N C 0.044 175.172 175.510 -0.638 0.000 1.413 310 N CA -0.029 52.626 53.050 -0.657 0.000 0.752 310 N CB 0.792 39.009 38.487 -0.450 0.000 1.519 310 N HN 0.160 nan 8.380 nan 0.000 0.620 311 Y N -0.929 119.371 120.300 -0.001 0.000 2.672 311 Y HA 0.368 4.716 4.550 -0.338 0.000 0.252 311 Y C -0.127 175.831 175.900 0.097 0.000 1.132 311 Y CA -0.716 57.408 58.100 0.039 0.000 1.228 311 Y CB 0.009 38.488 38.460 0.031 0.000 1.310 311 Y HN 0.195 nan 8.280 nan 0.000 0.549 312 N N 1.814 120.665 118.700 0.251 0.000 2.453 312 N HA 0.276 4.801 4.740 -0.357 0.000 0.253 312 N C 0.274 175.928 175.510 0.239 0.000 1.252 312 N CA 0.197 53.434 53.050 0.311 0.000 0.917 312 N CB 0.798 39.508 38.487 0.371 0.000 1.117 312 N HN 0.261 nan 8.380 nan 0.000 0.442 313 A N 1.748 124.697 122.820 0.215 0.000 2.445 313 A HA -0.007 4.098 4.320 -0.357 0.000 0.242 313 A C 1.262 178.974 177.584 0.213 0.000 1.075 313 A CA -0.569 51.570 52.037 0.170 0.000 0.777 313 A CB -0.042 19.026 19.000 0.114 0.000 1.013 313 A HN 0.941 nan 8.150 nan 0.000 0.493 314 W N 2.233 123.541 121.300 0.013 0.000 2.378 314 W HA 0.017 4.460 4.660 -0.361 0.000 0.313 314 W C 0.169 176.718 176.519 0.051 0.000 1.197 314 W CA 1.529 58.879 57.345 0.008 0.000 1.304 314 W CB 0.032 29.382 29.460 -0.182 0.000 1.148 314 W HN 0.637 nan 8.180 nan 0.000 0.494 315 S N 0.674 116.231 115.700 -0.239 0.000 2.649 315 S HA 0.430 4.686 4.470 -0.357 0.000 0.274 315 S C -1.027 173.537 174.600 -0.060 0.000 1.176 315 S CA -0.577 57.417 58.200 -0.343 0.000 0.988 315 S CB 0.667 63.523 63.200 -0.574 0.000 1.071 315 S HN 0.209 nan 8.310 nan 0.000 0.478 316 V N 2.716 122.641 119.914 0.018 0.000 3.001 316 V HA 0.738 4.644 4.120 -0.357 0.000 0.314 316 V C 1.003 177.161 176.094 0.107 0.000 1.099 316 V CA -0.205 62.128 62.300 0.055 0.000 0.989 316 V CB 1.402 33.245 31.823 0.035 0.000 1.040 316 V HN 0.916 nan 8.190 nan 0.000 0.434 317 S N 0.550 116.275 115.700 0.042 0.000 2.489 317 S HA 0.144 4.399 4.470 -0.357 0.000 0.228 317 S C 0.786 175.387 174.600 0.001 0.000 0.995 317 S CA 0.496 58.719 58.200 0.040 0.000 0.934 317 S CB -0.498 62.704 63.200 0.002 0.000 0.771 317 S HN 1.788 nan 8.310 nan 0.000 0.522 318 S N 0.810 116.441 115.700 -0.114 0.000 2.541 318 S HA 0.623 4.878 4.470 -0.357 0.000 0.271 318 S C -3.510 170.690 174.600 -0.666 0.000 1.133 318 S CA -1.627 56.379 58.200 -0.323 0.000 0.876 318 S CB 1.525 64.584 63.200 -0.235 0.000 1.105 318 S HN 0.054 nan 8.310 nan 0.000 0.470 319 P HA 0.331 nan 4.420 nan 0.000 0.271 319 P C -2.670 174.177 177.300 -0.755 0.000 1.226 319 P CA -0.944 61.367 63.100 -1.314 0.000 0.765 319 P CB -0.888 30.087 31.700 -1.209 0.000 0.835 320 P HA 0.057 nan 4.420 nan 0.000 0.267 320 P C -1.837 174.924 177.300 -0.898 0.000 1.200 320 P CA -1.014 61.584 63.100 -0.837 0.000 0.772 320 P CB -0.599 30.419 31.700 -1.138 0.000 0.855 321 P HA -0.207 nan 4.420 nan 0.000 0.216 321 P C 1.086 178.163 177.300 -0.372 0.000 1.153 321 P CA 1.593 64.446 63.100 -0.412 0.000 0.858 321 P CB -0.588 30.973 31.700 -0.232 0.000 0.789 322 Y N -1.271 118.895 120.300 -0.225 0.000 2.574 322 Y HA -0.028 4.308 4.550 -0.358 0.000 0.294 322 Y C 1.863 177.627 175.900 -0.226 0.000 1.142 322 Y CA 1.160 59.155 58.100 -0.175 0.000 1.314 322 Y CB -2.379 35.985 38.460 -0.160 0.000 0.991 322 Y HN -0.014 nan 8.280 nan 0.000 0.555 323 T N -2.107 112.070 114.554 -0.628 0.000 3.067 323 T HA 0.067 4.202 4.350 -0.357 0.000 0.257 323 T C 0.879 175.471 174.700 -0.180 0.000 1.105 323 T CA 0.145 61.826 62.100 -0.698 0.000 1.104 323 T CB -0.804 67.365 68.868 -1.165 0.000 0.925 323 T HN 0.402 nan 8.240 nan 0.000 0.498 324 S N 2.976 118.605 115.700 -0.118 0.000 2.562 324 S HA 0.353 4.609 4.470 -0.357 0.000 0.281 324 S C -1.704 173.040 174.600 0.240 0.000 1.333 324 S CA -1.045 57.154 58.200 -0.003 0.000 1.052 324 S CB 0.663 63.833 63.200 -0.050 0.000 0.884 324 S HN 0.328 nan 8.310 nan 0.000 0.506 325 P HA 0.229 nan 4.420 nan 0.000 0.254 325 P C -0.570 176.787 177.300 0.096 0.000 1.620 325 P CA -0.480 62.713 63.100 0.155 0.000 1.050 325 P CB -0.290 31.516 31.700 0.176 0.000 1.539 326 N N 3.052 121.680 118.700 -0.120 0.000 2.434 326 N HA 0.007 4.533 4.740 -0.357 0.000 0.268 326 N C -1.050 174.379 175.510 -0.135 0.000 1.256 326 N CA -1.445 51.371 53.050 -0.390 0.000 0.914 326 N CB 0.858 38.742 38.487 -1.005 0.000 1.088 326 N HN 0.088 nan 8.380 nan 0.000 0.478 327 P HA -0.060 nan 4.420 nan 0.000 0.223 327 P C -0.511 176.679 177.300 -0.183 0.000 1.151 327 P CA 0.837 63.919 63.100 -0.030 0.000 0.787 327 P CB 0.310 32.018 31.700 0.014 0.000 0.788 328 N N 0.787 119.380 118.700 -0.179 0.000 3.034 328 N HA 0.052 4.577 4.740 -0.357 0.000 0.265 328 N C 0.422 175.842 175.510 -0.149 0.000 1.166 328 N CA -0.298 52.631 53.050 -0.201 0.000 1.081 328 N CB -0.300 38.149 38.487 -0.063 0.000 1.378 328 N HN 0.355 nan 8.380 nan 0.000 0.520 329 Y N -0.753 119.394 120.300 -0.254 0.000 2.457 329 Y HA 0.287 4.622 4.550 -0.357 0.000 0.263 329 Y C -0.325 175.522 175.900 -0.089 0.000 1.164 329 Y CA -1.007 56.964 58.100 -0.215 0.000 1.274 329 Y CB 0.050 38.252 38.460 -0.430 0.000 1.097 329 Y HN 0.071 nan 8.280 nan 0.000 0.523 330 D N -2.058 118.282 120.400 -0.101 0.000 2.626 330 D HA 0.159 4.585 4.640 -0.357 0.000 0.278 330 D C 0.512 176.860 176.300 0.079 0.000 1.211 330 D CA -0.720 53.317 54.000 0.062 0.000 0.903 330 D CB 0.613 41.413 40.800 -0.001 0.000 1.408 330 D HN -0.122 nan 8.370 nan 0.000 0.454 331 E N 0.047 120.329 120.200 0.135 0.000 2.106 331 E HA -0.145 3.991 4.350 -0.357 0.000 0.192 331 E C 1.540 178.145 176.600 0.009 0.000 0.984 331 E CA 0.909 57.447 56.400 0.230 0.000 0.806 331 E CB -0.072 29.873 29.700 0.409 0.000 0.750 331 E HN 0.609 nan 8.360 nan 0.000 0.458 332 K N 0.341 120.476 120.400 -0.443 0.000 2.032 332 K HA -0.202 3.904 4.320 -0.357 0.000 0.209 332 K C 2.011 178.383 176.600 -0.380 0.000 1.048 332 K CA 1.529 57.340 56.287 -0.794 0.000 0.927 332 K CB -0.133 31.523 32.500 -1.406 0.000 0.712 332 K HN 0.110 nan 8.250 nan 0.000 0.441 333 H N -1.298 117.562 119.070 -0.351 0.000 2.321 333 H HA -0.157 4.184 4.556 -0.359 0.000 0.300 333 H C 1.796 177.063 175.328 -0.101 0.000 1.087 333 H CA 2.034 57.931 56.048 -0.251 0.000 1.319 333 H CB -0.442 29.097 29.762 -0.371 0.000 1.379 333 H HN 0.278 nan 8.280 nan 0.000 0.501 334 Y N 1.056 121.314 120.300 -0.071 0.000 2.081 334 Y HA -0.244 4.084 4.550 -0.370 0.000 0.280 334 Y C 2.208 178.044 175.900 -0.105 0.000 1.163 334 Y CA 1.534 59.579 58.100 -0.092 0.000 1.135 334 Y CB -0.856 37.553 38.460 -0.084 0.000 0.970 334 Y HN 0.170 nan 8.280 nan 0.000 0.498 335 I N 0.200 120.566 120.570 -0.340 0.000 2.252 335 I HA -0.274 3.682 4.170 -0.357 0.000 0.245 335 I C 2.311 178.239 176.117 -0.315 0.000 1.102 335 I CA 1.688 62.593 61.300 -0.659 0.000 1.385 335 I CB -0.414 37.115 38.000 -0.784 0.000 1.064 335 I HN 0.255 nan 8.210 nan 0.000 0.414 336 E N 0.658 120.782 120.200 -0.127 0.000 2.204 336 E HA -0.181 3.954 4.350 -0.357 0.000 0.194 336 E C 2.214 178.847 176.600 0.055 0.000 0.989 336 E CA 1.125 57.554 56.400 0.049 0.000 0.824 336 E CB -0.080 29.625 29.700 0.009 0.000 0.756 336 E HN 0.533 nan 8.360 nan 0.000 0.477 337 A N 0.530 123.371 122.820 0.034 0.000 1.975 337 A HA -0.067 4.038 4.320 -0.357 0.000 0.215 337 A C 1.785 179.453 177.584 0.140 0.000 1.170 337 A CA 0.404 52.493 52.037 0.086 0.000 0.656 337 A CB -0.229 18.834 19.000 0.104 0.000 0.821 337 A HN 0.218 nan 8.150 nan 0.000 0.449 338 F N 0.935 120.803 119.950 -0.136 0.000 2.179 338 F HA 0.054 4.359 4.527 -0.370 0.000 0.292 338 F C 2.199 177.923 175.800 -0.128 0.000 1.089 338 F CA 1.155 59.066 58.000 -0.148 0.000 1.295 338 F CB -0.542 38.221 39.000 -0.395 0.000 1.041 338 F HN 0.234 nan 8.300 nan 0.000 0.487 339 R N 1.207 121.631 120.500 -0.127 0.000 2.094 339 R HA -0.144 3.981 4.340 -0.357 0.000 0.239 339 R C -0.904 175.250 176.300 -0.243 0.000 1.137 339 R CA 2.214 58.139 56.100 -0.292 0.000 0.943 339 R CB -2.057 27.941 30.300 -0.504 0.000 0.850 339 R HN 0.156 nan 8.270 nan 0.000 0.433 340 P HA -0.131 nan 4.420 nan 0.000 0.216 340 P C 1.142 178.428 177.300 -0.024 0.000 1.150 340 P CA 1.430 64.503 63.100 -0.045 0.000 0.843 340 P CB -0.113 31.604 31.700 0.029 0.000 0.787 341 L N -1.918 119.314 121.223 0.015 0.000 2.093 341 L HA -0.125 4.001 4.340 -0.357 0.000 0.208 341 L C 2.480 179.351 176.870 0.002 0.000 1.085 341 L CA 1.122 55.996 54.840 0.057 0.000 0.755 341 L CB -0.927 41.231 42.059 0.165 0.000 0.904 341 L HN -0.053 nan 8.230 nan 0.000 0.435 342 L N -0.331 120.813 121.223 -0.131 0.000 2.056 342 L HA -0.208 3.918 4.340 -0.357 0.000 0.207 342 L C 2.624 179.425 176.870 -0.114 0.000 1.078 342 L CA 1.336 56.052 54.840 -0.206 0.000 0.749 342 L CB -0.440 41.267 42.059 -0.588 0.000 0.901 342 L HN 0.284 nan 8.230 nan 0.000 0.433 343 E N 0.331 120.441 120.200 -0.151 0.000 2.110 343 E HA -0.233 3.903 4.350 -0.357 0.000 0.193 343 E C 2.194 178.788 176.600 -0.009 0.000 0.988 343 E CA 1.086 57.433 56.400 -0.088 0.000 0.804 343 E CB -0.010 29.621 29.700 -0.115 0.000 0.745 343 E HN 0.451 nan 8.360 nan 0.000 0.458 344 A N 0.759 123.579 122.820 -0.001 0.000 2.070 344 A HA -0.107 3.999 4.320 -0.357 0.000 0.220 344 A C 1.827 179.440 177.584 0.048 0.000 1.159 344 A CA 1.044 53.097 52.037 0.028 0.000 0.656 344 A CB -0.232 18.788 19.000 0.033 0.000 0.800 344 A HN 0.137 nan 8.150 nan 0.000 0.453 345 R N -1.505 119.031 120.500 0.061 0.000 2.466 345 R HA 0.315 4.441 4.340 -0.357 0.000 0.279 345 R C 0.997 177.372 176.300 0.125 0.000 0.976 345 R CA 0.488 56.642 56.100 0.090 0.000 1.081 345 R CB 0.121 30.485 30.300 0.107 0.000 1.215 345 R HN 0.590 nan 8.270 nan 0.000 0.546 346 G N 0.800 109.673 108.800 0.121 0.000 2.157 346 G HA2 -0.272 3.474 3.960 -0.357 0.000 0.239 346 G HA3 -0.272 3.474 3.960 -0.357 0.000 0.239 346 G C -0.358 174.715 174.900 0.288 0.000 0.982 346 G CA -0.338 44.862 45.100 0.167 0.000 0.650 346 G HN 0.320 nan 8.290 nan 0.000 0.527 347 F N 2.877 122.809 119.950 -0.031 0.000 2.552 347 F HA 0.566 4.871 4.527 -0.370 0.000 0.369 347 F C -2.391 173.209 175.800 -0.333 0.000 1.112 347 F CA -3.647 54.186 58.000 -0.279 0.000 1.129 347 F CB 1.848 40.625 39.000 -0.372 0.000 1.360 347 F HN -0.050 nan 8.300 nan 0.000 0.473 348 P HA 0.194 nan 4.420 nan 0.000 0.225 348 P C -0.248 176.802 177.300 -0.417 0.000 1.813 348 P CA 0.072 63.028 63.100 -0.239 0.000 1.013 348 P CB -0.086 31.564 31.700 -0.084 0.000 1.961 349 A N 2.919 125.227 122.820 -0.853 0.000 2.477 349 A HA 0.163 4.268 4.320 -0.357 0.000 0.246 349 A C 0.670 177.856 177.584 -0.663 0.000 1.078 349 A CA 0.020 51.417 52.037 -1.067 0.000 0.770 349 A CB 0.091 18.016 19.000 -1.791 0.000 1.011 349 A HN 0.316 nan 8.150 nan 0.000 0.494 350 Q N 0.306 119.850 119.800 -0.426 0.000 2.212 350 Q HA 0.600 4.726 4.340 -0.357 0.000 0.238 350 Q C -1.337 174.524 176.000 -0.232 0.000 0.955 350 Q CA 0.115 55.845 55.803 -0.122 0.000 0.906 350 Q CB 1.334 30.103 28.738 0.051 0.000 1.215 350 Q HN 0.620 nan 8.270 nan 0.000 0.478 351 F N 0.630 120.596 119.950 0.027 0.000 2.546 351 F HA 0.530 4.839 4.527 -0.363 0.000 0.320 351 F C 0.315 176.033 175.800 -0.135 0.000 1.076 351 F CA -1.017 56.968 58.000 -0.025 0.000 0.928 351 F CB 1.379 40.330 39.000 -0.082 0.000 1.189 351 F HN 0.340 nan 8.300 nan 0.000 0.465 352 I N -0.100 120.417 120.570 -0.088 0.000 2.646 352 I HA 0.879 4.834 4.170 -0.357 0.000 0.299 352 I C -1.556 174.530 176.117 -0.053 0.000 1.036 352 I CA -1.111 60.031 61.300 -0.263 0.000 1.074 352 I CB 2.067 39.726 38.000 -0.569 0.000 1.258 352 I HN 0.227 nan 8.210 nan 0.000 0.430 353 V N 3.209 123.121 119.914 -0.004 0.000 2.483 353 V HA 0.266 4.171 4.120 -0.357 0.000 0.297 353 V C -0.576 175.625 176.094 0.178 0.000 1.027 353 V CA -0.396 62.001 62.300 0.162 0.000 0.855 353 V CB 1.495 33.505 31.823 0.311 0.000 0.995 353 V HN 0.772 nan 8.190 nan 0.000 0.424 354 D N 3.749 124.232 120.400 0.137 0.000 2.417 354 D HA 0.144 4.570 4.640 -0.357 0.000 0.250 354 D C 0.469 176.856 176.300 0.145 0.000 1.166 354 D CA 0.401 54.480 54.000 0.133 0.000 0.881 354 D CB 1.221 42.061 40.800 0.067 0.000 1.164 354 D HN 0.495 nan 8.370 nan 0.000 0.467 355 Q N 2.376 122.280 119.800 0.172 0.000 2.139 355 Q HA 0.170 4.296 4.340 -0.357 0.000 0.219 355 Q C 1.547 177.486 176.000 -0.103 0.000 0.805 355 Q CA -0.120 55.744 55.803 0.102 0.000 1.024 355 Q CB 1.271 30.086 28.738 0.128 0.000 1.163 355 Q HN 0.650 nan 8.270 nan 0.000 0.485 356 G N 1.220 109.780 108.800 -0.401 0.000 2.448 356 G HA2 -0.215 3.530 3.960 -0.357 0.000 0.219 356 G HA3 -0.215 3.530 3.960 -0.357 0.000 0.219 356 G C 1.186 175.740 174.900 -0.577 0.000 1.127 356 G CA 0.325 44.740 45.100 -1.142 0.000 0.766 356 G HN 0.165 nan 8.290 nan 0.000 0.552 357 R N -0.212 120.147 120.500 -0.234 0.000 2.690 357 R HA 0.288 4.414 4.340 -0.357 0.000 0.419 357 R C 0.452 176.795 176.300 0.072 0.000 1.090 357 R CA -0.079 55.979 56.100 -0.070 0.000 1.064 357 R CB 0.837 31.176 30.300 0.065 0.000 1.391 357 R HN 0.118 nan 8.270 nan 0.000 0.586 358 S N -0.338 115.381 115.700 0.032 0.000 2.578 358 S HA 0.072 4.327 4.470 -0.357 0.000 0.231 358 S C 1.613 176.256 174.600 0.072 0.000 0.994 358 S CA 0.018 58.271 58.200 0.088 0.000 0.956 358 S CB 1.142 64.397 63.200 0.092 0.000 0.870 358 S HN 0.584 nan 8.310 nan 0.000 0.494 359 G N 1.775 110.609 108.800 0.055 0.000 2.422 359 G HA2 -0.108 3.638 3.960 -0.357 0.000 0.218 359 G HA3 -0.108 3.638 3.960 -0.357 0.000 0.218 359 G C 0.548 175.468 174.900 0.033 0.000 1.140 359 G CA 0.484 45.620 45.100 0.060 0.000 0.775 359 G HN 0.365 nan 8.290 nan 0.000 0.545 360 K N 0.787 121.194 120.400 0.012 0.000 2.265 360 K HA 0.363 4.469 4.320 -0.357 0.000 0.267 360 K C -0.865 175.741 176.600 0.010 0.000 0.994 360 K CA -0.444 55.839 56.287 -0.006 0.000 0.860 360 K CB 0.645 33.118 32.500 -0.044 0.000 1.099 360 K HN -0.024 nan 8.250 nan 0.000 0.448 361 Q N 3.404 123.210 119.800 0.010 0.000 2.331 361 Q HA 0.382 4.507 4.340 -0.357 0.000 0.272 361 Q C -2.347 173.643 176.000 -0.016 0.000 1.062 361 Q CA -2.000 53.814 55.803 0.018 0.000 0.806 361 Q CB 1.533 30.285 28.738 0.023 0.000 1.312 361 Q HN 0.616 nan 8.270 nan 0.000 0.431 362 P HA 0.097 nan 4.420 nan 0.000 0.270 362 P C 0.066 177.412 177.300 0.076 0.000 1.223 362 P CA -0.117 63.009 63.100 0.043 0.000 0.785 362 P CB 0.411 32.109 31.700 -0.004 0.000 0.923 363 T N -2.607 112.027 114.554 0.132 0.000 2.729 363 T HA 0.326 4.461 4.350 -0.357 0.000 0.298 363 T C 1.218 175.883 174.700 -0.057 0.000 1.013 363 T CA -0.063 62.015 62.100 -0.038 0.000 0.957 363 T CB 0.228 68.989 68.868 -0.179 0.000 1.130 363 T HN 0.405 nan 8.240 nan 0.000 0.526 364 G N -0.556 108.154 108.800 -0.150 0.000 3.233 364 G HA2 0.174 3.920 3.960 -0.357 0.000 0.227 364 G HA3 0.174 3.920 3.960 -0.357 0.000 0.227 364 G C 0.318 175.123 174.900 -0.158 0.000 1.175 364 G CA -0.419 44.607 45.100 -0.123 0.000 0.781 364 G HN 0.724 nan 8.290 nan 0.000 0.542 365 Q N 0.545 120.168 119.800 -0.295 0.000 2.289 365 Q HA 0.151 4.277 4.340 -0.357 0.000 0.273 365 Q C 0.925 176.786 176.000 -0.231 0.000 1.029 365 Q CA -0.115 55.492 55.803 -0.327 0.000 0.896 365 Q CB 1.051 29.430 28.738 -0.598 0.000 1.182 365 Q HN 0.023 nan 8.270 nan 0.000 0.385 366 K N 1.535 121.890 120.400 -0.075 0.000 2.116 366 K HA 0.020 4.125 4.320 -0.357 0.000 0.203 366 K C 0.119 176.650 176.600 -0.114 0.000 1.052 366 K CA 1.115 57.385 56.287 -0.029 0.000 0.952 366 K CB 0.439 32.980 32.500 0.068 0.000 0.729 366 K HN 0.562 nan 8.250 nan 0.000 0.446 367 E N -1.220 118.739 120.200 -0.402 0.000 2.343 367 E HA 0.037 4.172 4.350 -0.357 0.000 0.270 367 E C 0.066 176.543 176.600 -0.205 0.000 0.895 367 E CA -0.561 55.622 56.400 -0.362 0.000 0.767 367 E CB 1.047 30.376 29.700 -0.619 0.000 1.248 367 E HN -0.034 nan 8.360 nan 0.000 0.440 368 W N 2.524 123.783 121.300 -0.068 0.000 2.425 368 W HA 0.039 4.487 4.660 -0.352 0.000 0.277 368 W C 1.434 178.008 176.519 0.091 0.000 1.231 368 W CA 1.604 58.983 57.345 0.056 0.000 1.248 368 W CB -0.170 29.492 29.460 0.336 0.000 1.117 368 W HN 0.689 nan 8.180 nan 0.000 0.568 369 G N -1.555 107.390 108.800 0.242 0.000 2.920 369 G HA2 -0.096 3.650 3.960 -0.357 0.000 0.208 369 G HA3 -0.096 3.650 3.960 -0.357 0.000 0.208 369 G C -0.019 175.069 174.900 0.313 0.000 1.159 369 G CA -0.308 44.921 45.100 0.216 0.000 0.784 369 G HN 0.322 nan 8.290 nan 0.000 0.535 370 H N 0.751 119.879 119.070 0.097 0.000 2.969 370 H HA 0.074 4.414 4.556 -0.359 0.000 0.269 370 H C 0.754 176.060 175.328 -0.038 0.000 1.223 370 H CA -0.857 55.156 56.048 -0.058 0.000 1.400 370 H CB 0.322 30.037 29.762 -0.078 0.000 1.500 370 H HN 0.619 nan 8.280 nan 0.000 0.486 371 W N 1.645 122.992 121.300 0.078 0.000 2.996 371 W HA 0.140 4.598 4.660 -0.336 0.000 0.270 371 W C -0.037 176.554 176.519 0.119 0.000 1.280 371 W CA -0.450 56.954 57.345 0.098 0.000 1.549 371 W CB -0.512 28.883 29.460 -0.109 0.000 1.079 371 W HN 0.338 nan 8.180 nan 0.000 0.629 372 c N 5.322 123.690 118.600 -0.387 0.000 2.303 372 c HA 0.225 4.581 4.570 -0.357 0.000 0.341 372 c C 0.949 174.976 174.090 -0.105 0.000 1.244 372 c CA -0.433 55.717 56.329 -0.300 0.000 1.765 372 c CB -1.458 40.552 42.510 -0.833 0.000 2.379 372 c HN 0.365 nan 8.230 nan 0.000 0.530 373 N N 3.452 122.135 118.700 -0.028 0.000 2.707 373 N HA -0.209 4.316 4.740 -0.357 0.000 0.253 373 N C 0.026 175.587 175.510 0.085 0.000 0.998 373 N CA 1.228 54.181 53.050 -0.161 0.000 0.751 373 N CB -1.112 37.368 38.487 -0.011 0.000 0.920 373 N HN 0.986 nan 8.380 nan 0.000 0.539 374 A N 0.475 123.311 122.820 0.026 0.000 2.520 374 A HA 0.358 4.463 4.320 -0.357 0.000 0.245 374 A C 1.271 178.799 177.584 -0.094 0.000 1.072 374 A CA -0.465 51.462 52.037 -0.184 0.000 0.761 374 A CB 0.160 18.757 19.000 -0.671 0.000 1.004 374 A HN 0.498 nan 8.150 nan 0.000 0.499 375 I N -0.128 120.372 120.570 -0.118 0.000 3.004 375 I HA 0.591 4.547 4.170 -0.357 0.000 0.287 375 I C 1.065 177.050 176.117 -0.220 0.000 1.144 375 I CA 0.259 61.464 61.300 -0.159 0.000 1.353 375 I CB 0.437 38.370 38.000 -0.111 0.000 1.417 375 I HN 1.236 nan 8.210 nan 0.000 0.602 376 G N 2.318 110.983 108.800 -0.225 0.000 2.176 376 G HA2 -0.232 3.514 3.960 -0.357 0.000 0.252 376 G HA3 -0.232 3.514 3.960 -0.357 0.000 0.252 376 G C 0.133 174.911 174.900 -0.203 0.000 1.024 376 G CA 0.428 45.413 45.100 -0.191 0.000 0.755 376 G HN 1.297 nan 8.290 nan 0.000 0.507 377 T N -2.249 112.144 114.554 -0.269 0.000 2.950 377 T HA 0.856 4.992 4.350 -0.357 0.000 0.288 377 T C 0.303 174.850 174.700 -0.256 0.000 1.035 377 T CA 0.034 62.002 62.100 -0.219 0.000 1.028 377 T CB 2.848 71.607 68.868 -0.182 0.000 1.109 377 T HN 1.592 nan 8.240 nan 0.000 0.514 378 G N 0.387 109.083 108.800 -0.174 0.000 2.660 378 G HA2 0.580 4.325 3.960 -0.357 0.000 0.294 378 G HA3 0.580 4.325 3.960 -0.357 0.000 0.294 378 G C -1.145 173.677 174.900 -0.130 0.000 1.369 378 G CA -0.976 44.015 45.100 -0.182 0.000 0.912 378 G HN 0.582 nan 8.290 nan 0.000 0.479 379 F N 0.795 120.731 119.950 -0.023 0.000 2.629 379 F HA 0.387 4.696 4.527 -0.364 0.000 0.377 379 F C 1.390 177.230 175.800 0.067 0.000 1.101 379 F CA 1.293 59.281 58.000 -0.019 0.000 1.301 379 F CB 0.896 40.069 39.000 0.288 0.000 1.062 379 F HN 0.548 nan 8.300 nan 0.000 0.583 380 G N 2.510 111.459 108.800 0.249 0.000 2.990 380 G HA2 0.467 4.213 3.960 -0.357 0.000 0.208 380 G HA3 0.467 4.213 3.960 -0.357 0.000 0.208 380 G C -0.490 174.641 174.900 0.385 0.000 1.334 380 G CA -1.116 44.124 45.100 0.233 0.000 1.024 380 G HN 0.449 nan 8.290 nan 0.000 0.574 381 M N 1.351 121.093 119.600 0.236 0.000 2.251 381 M HA 0.105 4.371 4.480 -0.357 0.000 0.343 381 M C 0.410 176.916 176.300 0.343 0.000 1.245 381 M CA 0.118 55.520 55.300 0.170 0.000 1.061 381 M CB 0.372 32.944 32.600 -0.047 0.000 1.723 381 M HN 0.270 nan 8.290 nan 0.000 0.449 382 R N 3.211 123.795 120.500 0.139 0.000 2.594 382 R HA 0.315 4.440 4.340 -0.357 0.000 0.272 382 R C -2.404 173.863 176.300 -0.054 0.000 1.074 382 R CA -1.956 54.097 56.100 -0.078 0.000 1.105 382 R CB -0.653 29.551 30.300 -0.161 0.000 1.008 382 R HN 0.346 nan 8.270 nan 0.000 0.472 383 P HA -0.008 nan 4.420 nan 0.000 0.264 383 P C -0.247 177.042 177.300 -0.017 0.000 1.183 383 P CA 0.702 63.771 63.100 -0.052 0.000 0.763 383 P CB 0.593 32.238 31.700 -0.092 0.000 0.807 384 T N 1.046 115.599 114.554 -0.002 0.000 2.957 384 T HA 0.510 4.645 4.350 -0.357 0.000 0.336 384 T C 0.387 175.009 174.700 -0.130 0.000 1.462 384 T CA -0.083 62.005 62.100 -0.021 0.000 1.073 384 T CB 0.718 69.601 68.868 0.024 0.000 1.319 384 T HN 0.133 nan 8.240 nan 0.000 0.485 385 A N 2.922 125.690 122.820 -0.085 0.000 2.208 385 A HA 0.236 4.342 4.320 -0.357 0.000 0.209 385 A C 1.093 178.589 177.584 -0.148 0.000 1.161 385 A CA 0.333 52.295 52.037 -0.125 0.000 0.782 385 A CB -0.446 18.565 19.000 0.017 0.000 0.816 385 A HN 0.626 nan 8.150 nan 0.000 0.477 386 N N 1.142 119.780 118.700 -0.104 0.000 2.968 386 N HA 0.055 4.581 4.740 -0.357 0.000 0.271 386 N C 1.057 176.505 175.510 -0.103 0.000 1.174 386 N CA 0.780 53.786 53.050 -0.073 0.000 1.096 386 N CB 0.212 38.690 38.487 -0.015 0.000 1.403 386 N HN 0.352 nan 8.380 nan 0.000 0.522 387 T N -1.705 112.701 114.554 -0.246 0.000 3.051 387 T HA 0.173 4.308 4.350 -0.357 0.000 0.255 387 T C 1.375 176.027 174.700 -0.080 0.000 1.085 387 T CA 0.494 62.343 62.100 -0.417 0.000 1.109 387 T CB -0.184 68.155 68.868 -0.881 0.000 0.921 387 T HN 0.358 nan 8.240 nan 0.000 0.488 388 G N 1.144 109.927 108.800 -0.028 0.000 2.153 388 G HA2 -0.250 3.496 3.960 -0.357 0.000 0.252 388 G HA3 -0.250 3.496 3.960 -0.357 0.000 0.252 388 G C -0.078 174.857 174.900 0.059 0.000 0.994 388 G CA 0.433 45.557 45.100 0.040 0.000 0.698 388 G HN 0.882 nan 8.290 nan 0.000 0.521 389 H N -0.274 118.766 119.070 -0.049 0.000 2.667 389 H HA 0.388 4.732 4.556 -0.354 0.000 0.353 389 H C 0.944 176.223 175.328 -0.082 0.000 1.072 389 H CA -0.536 55.499 56.048 -0.021 0.000 1.214 389 H CB 1.473 31.299 29.762 0.106 0.000 1.600 389 H HN 0.064 nan 8.280 nan 0.000 0.527 390 Q N 3.185 122.846 119.800 -0.232 0.000 2.291 390 Q HA -0.105 4.021 4.340 -0.357 0.000 0.205 390 Q C 0.433 176.545 176.000 0.188 0.000 0.970 390 Q CA 1.130 56.882 55.803 -0.085 0.000 0.876 390 Q CB 0.284 28.885 28.738 -0.229 0.000 0.935 390 Q HN 0.615 nan 8.270 nan 0.000 0.455 391 Y N -0.923 119.611 120.300 0.391 0.000 2.457 391 Y HA 0.142 4.477 4.550 -0.358 0.000 0.263 391 Y C 0.485 176.501 175.900 0.193 0.000 1.164 391 Y CA -0.703 57.554 58.100 0.263 0.000 1.274 391 Y CB 0.672 39.279 38.460 0.244 0.000 1.097 391 Y HN -0.288 nan 8.280 nan 0.000 0.523 392 V N 0.976 121.022 119.914 0.220 0.000 2.350 392 V HA 0.193 4.099 4.120 -0.357 0.000 0.285 392 V C 0.260 176.269 176.094 -0.142 0.000 1.014 392 V CA -0.874 61.406 62.300 -0.032 0.000 0.831 392 V CB 1.627 33.247 31.823 -0.337 0.000 1.000 392 V HN 0.045 nan 8.190 nan 0.000 0.433 393 D N 3.314 123.663 120.400 -0.085 0.000 2.178 393 D HA 0.156 4.582 4.640 -0.357 0.000 0.202 393 D C 0.768 176.858 176.300 -0.350 0.000 0.974 393 D CA 1.634 55.584 54.000 -0.082 0.000 0.841 393 D CB 0.505 41.398 40.800 0.156 0.000 0.953 393 D HN 0.742 nan 8.370 nan 0.000 0.478 394 A N -0.737 121.714 122.820 -0.616 0.000 2.599 394 A HA 0.467 4.572 4.320 -0.357 0.000 0.294 394 A C -1.571 175.554 177.584 -0.764 0.000 1.055 394 A CA -0.769 50.778 52.037 -0.817 0.000 0.683 394 A CB 0.423 18.566 19.000 -1.429 0.000 1.278 394 A HN -0.104 nan 8.150 nan 0.000 0.412 395 F N 1.010 120.750 119.950 -0.350 0.000 2.396 395 F HA 0.561 4.869 4.527 -0.366 0.000 0.343 395 F C 0.795 176.519 175.800 -0.127 0.000 1.104 395 F CA -0.336 57.534 58.000 -0.217 0.000 1.161 395 F CB 1.636 40.539 39.000 -0.162 0.000 1.146 395 F HN 0.621 nan 8.300 nan 0.000 0.522 396 V N -0.854 119.188 119.914 0.214 0.000 3.141 396 V HA 0.603 4.509 4.120 -0.357 0.000 0.312 396 V C -1.840 174.592 176.094 0.563 0.000 1.157 396 V CA -1.145 61.331 62.300 0.295 0.000 1.041 396 V CB 2.266 34.254 31.823 0.275 0.000 1.071 396 V HN 0.607 nan 8.190 nan 0.000 0.441 397 W N 1.648 123.098 121.300 0.250 0.000 2.299 397 W HA 0.755 5.192 4.660 -0.371 0.000 0.319 397 W C 0.455 177.169 176.519 0.325 0.000 1.008 397 W CA -1.162 56.326 57.345 0.239 0.000 1.384 397 W CB 0.969 30.551 29.460 0.203 0.000 1.220 397 W HN 0.481 nan 8.180 nan 0.000 0.402 398 V N 1.799 121.925 119.914 0.354 0.000 2.326 398 V HA -0.043 3.863 4.120 -0.357 0.000 0.238 398 V C 0.963 177.369 176.094 0.521 0.000 1.038 398 V CA 0.746 63.168 62.300 0.203 0.000 1.032 398 V CB -0.598 31.099 31.823 -0.210 0.000 0.675 398 V HN 0.125 nan 8.190 nan 0.000 0.467 399 K N 3.037 123.664 120.400 0.379 0.000 2.383 399 K HA 0.169 4.274 4.320 -0.357 0.000 0.286 399 K C -2.767 173.952 176.600 0.198 0.000 1.051 399 K CA -1.948 54.503 56.287 0.272 0.000 0.974 399 K CB 0.574 33.109 32.500 0.057 0.000 0.968 399 K HN 0.177 nan 8.250 nan 0.000 0.475 400 P HA 0.160 nan 4.420 nan 0.000 0.280 400 P C -0.367 177.108 177.300 0.291 0.000 1.300 400 P CA -0.423 62.799 63.100 0.203 0.000 0.785 400 P CB 1.227 33.075 31.700 0.245 0.000 0.874 401 G N 2.415 111.422 108.800 0.345 0.000 2.313 401 G HA2 0.346 4.091 3.960 -0.357 0.000 0.250 401 G HA3 0.346 4.091 3.960 -0.357 0.000 0.250 401 G C 1.012 176.200 174.900 0.479 0.000 1.281 401 G CA 0.397 45.695 45.100 0.330 0.000 0.917 401 G HN 0.780 nan 8.290 nan 0.000 0.501 402 G N 1.847 110.718 108.800 0.119 0.000 2.391 402 G HA2 -0.206 3.540 3.960 -0.357 0.000 0.204 402 G HA3 -0.206 3.540 3.960 -0.357 0.000 0.204 402 G C 0.265 174.815 174.900 -0.584 0.000 1.012 402 G CA 0.014 44.856 45.100 -0.429 0.000 0.651 402 G HN 0.731 nan 8.290 nan 0.000 0.494 403 E N 0.899 121.033 120.200 -0.109 0.000 2.223 403 E HA 0.430 4.565 4.350 -0.357 0.000 0.282 403 E C 0.480 177.033 176.600 -0.079 0.000 1.046 403 E CA -0.311 56.087 56.400 -0.002 0.000 0.857 403 E CB 1.534 31.291 29.700 0.094 0.000 1.055 403 E HN 0.339 nan 8.360 nan 0.000 0.409 404 C N 3.280 122.556 119.300 -0.042 0.000 2.703 404 C HA -0.028 4.218 4.460 -0.357 0.000 0.411 404 C C 1.234 176.184 174.990 -0.067 0.000 1.290 404 C CA -0.215 58.782 59.018 -0.035 0.000 2.054 404 C CB -0.172 27.542 27.740 -0.043 0.000 2.732 404 C HN 0.754 nan 8.230 nan 0.000 0.650 405 D N 1.126 121.497 120.400 -0.048 0.000 2.346 405 D HA 0.256 4.682 4.640 -0.357 0.000 0.206 405 D C 0.660 177.033 176.300 0.121 0.000 1.001 405 D CA 1.204 55.229 54.000 0.041 0.000 0.871 405 D CB 0.345 41.230 40.800 0.142 0.000 0.943 405 D HN 0.909 nan 8.370 nan 0.000 0.518 406 G N -0.333 108.492 108.800 0.042 0.000 2.386 406 G HA2 0.137 3.882 3.960 -0.357 0.000 0.302 406 G HA3 0.137 3.882 3.960 -0.357 0.000 0.302 406 G C -0.857 174.030 174.900 -0.023 0.000 1.629 406 G CA -0.779 44.348 45.100 0.045 0.000 0.917 406 G HN -0.105 nan 8.290 nan 0.000 0.676 407 T N -0.571 113.984 114.554 0.002 0.000 2.930 407 T HA 0.429 4.565 4.350 -0.357 0.000 0.306 407 T C 1.716 176.466 174.700 0.084 0.000 1.045 407 T CA 0.874 62.973 62.100 -0.002 0.000 1.134 407 T CB 0.604 69.490 68.868 0.030 0.000 0.961 407 T HN 1.666 nan 8.240 nan 0.000 0.545 408 S N 2.389 118.108 115.700 0.032 0.000 2.577 408 S HA 0.118 4.373 4.470 -0.357 0.000 0.219 408 S C 0.337 174.958 174.600 0.035 0.000 0.962 408 S CA -0.488 57.784 58.200 0.120 0.000 0.921 408 S CB 0.030 63.243 63.200 0.022 0.000 0.789 408 S HN 0.758 nan 8.310 nan 0.000 0.497 409 D N 3.235 123.633 120.400 -0.003 0.000 2.338 409 D HA 0.126 4.552 4.640 -0.357 0.000 0.255 409 D C 1.481 177.603 176.300 -0.297 0.000 1.237 409 D CA 0.369 54.301 54.000 -0.114 0.000 0.883 409 D CB 1.421 42.186 40.800 -0.059 0.000 1.087 409 D HN 0.320 nan 8.370 nan 0.000 0.485 410 T N -0.275 113.939 114.554 -0.567 0.000 2.977 410 T HA -0.183 3.952 4.350 -0.357 0.000 0.271 410 T C 1.601 176.058 174.700 -0.405 0.000 1.105 410 T CA 1.496 63.031 62.100 -0.943 0.000 1.116 410 T CB -0.417 68.032 68.868 -0.698 0.000 0.878 410 T HN 0.425 nan 8.240 nan 0.000 0.509 411 T N -0.863 113.568 114.554 -0.205 0.000 3.100 411 T HA 0.563 4.699 4.350 -0.357 0.000 0.253 411 T C 0.869 175.554 174.700 -0.024 0.000 1.118 411 T CA 0.010 62.057 62.100 -0.088 0.000 1.058 411 T CB -0.327 68.500 68.868 -0.069 0.000 0.953 411 T HN 0.587 nan 8.240 nan 0.000 0.515 412 A N 0.709 123.530 122.820 0.001 0.000 2.351 412 A HA 0.803 4.908 4.320 -0.357 0.000 0.257 412 A C 1.889 179.528 177.584 0.092 0.000 1.087 412 A CA -0.031 52.035 52.037 0.050 0.000 0.798 412 A CB 0.041 19.080 19.000 0.064 0.000 1.033 412 A HN 0.501 nan 8.150 nan 0.000 0.488 413 A N 1.423 124.286 122.820 0.070 0.000 1.940 413 A HA -0.120 3.986 4.320 -0.357 0.000 0.219 413 A C 1.864 179.504 177.584 0.094 0.000 1.176 413 A CA 1.443 53.523 52.037 0.073 0.000 0.631 413 A CB -0.282 18.749 19.000 0.051 0.000 0.814 413 A HN 0.772 nan 8.150 nan 0.000 0.446 414 R N -1.712 118.846 120.500 0.097 0.000 2.426 414 R HA 0.105 4.231 4.340 -0.357 0.000 0.263 414 R C -0.532 175.842 176.300 0.123 0.000 0.961 414 R CA -0.405 55.752 56.100 0.095 0.000 1.086 414 R CB -0.204 30.139 30.300 0.071 0.000 1.186 414 R HN 0.572 nan 8.270 nan 0.000 0.537 415 Y N 2.173 122.498 120.300 0.042 0.000 2.632 415 Y HA -0.046 4.291 4.550 -0.355 0.000 0.329 415 Y C -0.067 175.878 175.900 0.076 0.000 1.174 415 Y CA -0.102 58.022 58.100 0.040 0.000 1.469 415 Y CB 0.274 38.748 38.460 0.023 0.000 1.242 415 Y HN -0.028 nan 8.280 nan 0.000 0.540 416 D N 5.381 125.388 120.400 -0.655 0.000 2.375 416 D HA 0.015 4.440 4.640 -0.357 0.000 0.247 416 D C 0.463 176.207 176.300 -0.927 0.000 1.061 416 D CA -0.526 53.171 54.000 -0.505 0.000 0.834 416 D CB 0.814 41.559 40.800 -0.092 0.000 1.247 416 D HN 0.724 nan 8.370 nan 0.000 0.489 417 Y N 3.231 123.142 120.300 -0.647 0.000 2.315 417 Y HA -0.214 4.124 4.550 -0.354 0.000 0.288 417 Y C 1.444 177.066 175.900 -0.464 0.000 1.154 417 Y CA 1.528 59.331 58.100 -0.496 0.000 1.229 417 Y CB -0.761 37.531 38.460 -0.280 0.000 0.980 417 Y HN 0.497 nan 8.280 nan 0.000 0.540 418 H N -0.896 117.471 119.070 -1.171 0.000 2.457 418 H HA -0.111 4.235 4.556 -0.351 0.000 0.297 418 H C 1.733 176.575 175.328 -0.811 0.000 1.092 418 H CA 1.816 57.179 56.048 -1.140 0.000 1.309 418 H CB -0.359 28.455 29.762 -1.580 0.000 1.382 418 H HN 0.509 nan 8.280 nan 0.000 0.535 419 c N -0.325 117.958 118.600 -0.527 0.000 2.562 419 c HA 0.194 4.550 4.570 -0.357 0.000 0.266 419 c C 2.506 176.544 174.090 -0.088 0.000 1.382 419 c CA 0.681 56.829 56.329 -0.302 0.000 1.742 419 c CB -0.755 41.621 42.510 -0.223 0.000 1.812 419 c HN 0.719 nan 8.230 nan 0.000 0.559 420 G N -0.273 108.506 108.800 -0.035 0.000 3.126 420 G HA2 0.324 4.069 3.960 -0.357 0.000 0.224 420 G HA3 0.324 4.069 3.960 -0.357 0.000 0.224 420 G C 0.473 175.368 174.900 -0.007 0.000 1.142 420 G CA -0.088 45.074 45.100 0.103 0.000 0.759 420 G HN 0.397 nan 8.290 nan 0.000 0.550 421 L N 0.134 121.284 121.223 -0.123 0.000 2.472 421 L HA 0.219 4.344 4.340 -0.357 0.000 0.260 421 L C 1.539 178.351 176.870 -0.096 0.000 1.209 421 L CA -0.668 54.078 54.840 -0.157 0.000 0.817 421 L CB 0.755 42.594 42.059 -0.366 0.000 1.106 421 L HN 0.035 nan 8.230 nan 0.000 0.479 422 E N 0.372 120.531 120.200 -0.067 0.000 2.204 422 E HA -0.185 3.951 4.350 -0.357 0.000 0.195 422 E C 0.714 177.296 176.600 -0.030 0.000 0.990 422 E CA 1.044 57.426 56.400 -0.030 0.000 0.821 422 E CB -0.285 29.410 29.700 -0.010 0.000 0.750 422 E HN 0.656 nan 8.360 nan 0.000 0.477 423 D N -0.470 119.905 120.400 -0.043 0.000 2.388 423 D HA 0.217 4.643 4.640 -0.357 0.000 0.221 423 D C -0.194 176.069 176.300 -0.061 0.000 1.133 423 D CA -0.282 53.694 54.000 -0.039 0.000 0.831 423 D CB -0.056 40.742 40.800 -0.003 0.000 0.962 423 D HN 0.071 nan 8.370 nan 0.000 0.502 424 A N 0.578 123.360 122.820 -0.064 0.000 2.304 424 A HA 0.545 4.650 4.320 -0.357 0.000 0.323 424 A C -0.519 177.092 177.584 0.046 0.000 1.195 424 A CA -0.799 51.215 52.037 -0.038 0.000 0.826 424 A CB 0.731 19.668 19.000 -0.105 0.000 1.184 424 A HN 0.262 nan 8.150 nan 0.000 0.496 425 L N 2.368 123.674 121.223 0.138 0.000 2.416 425 L HA 0.370 4.495 4.340 -0.357 0.000 0.272 425 L C 0.110 177.193 176.870 0.355 0.000 1.161 425 L CA 1.113 56.085 54.840 0.219 0.000 0.845 425 L CB 0.294 42.481 42.059 0.214 0.000 1.119 425 L HN 0.745 nan 8.230 nan 0.000 0.464 426 K N 4.665 125.226 120.400 0.270 0.000 2.512 426 K HA 0.580 4.685 4.320 -0.357 0.000 0.263 426 K C -2.479 174.218 176.600 0.161 0.000 0.966 426 K CA -1.697 54.694 56.287 0.172 0.000 0.851 426 K CB 1.182 33.723 32.500 0.068 0.000 1.395 426 K HN 0.458 nan 8.250 nan 0.000 0.440 427 P HA 0.292 nan 4.420 nan 0.000 0.278 427 P C -1.443 175.694 177.300 -0.273 0.000 1.238 427 P CA -0.538 62.534 63.100 -0.047 0.000 0.794 427 P CB 1.187 32.858 31.700 -0.050 0.000 0.955 428 A N 4.184 126.750 122.820 -0.423 0.000 2.342 428 A HA 0.716 4.822 4.320 -0.357 0.000 0.323 428 A C -2.390 174.883 177.584 -0.519 0.000 1.125 428 A CA -1.670 49.812 52.037 -0.924 0.000 0.785 428 A CB 1.153 19.774 19.000 -0.631 0.000 1.221 428 A HN 0.419 nan 8.150 nan 0.000 0.463 429 P HA 0.216 nan 4.420 nan 0.000 0.302 429 P C -0.469 176.742 177.300 -0.149 0.000 1.307 429 P CA -0.359 62.599 63.100 -0.238 0.000 0.754 429 P CB 0.484 32.078 31.700 -0.175 0.000 1.298 430 E N -0.828 119.332 120.200 -0.067 0.000 2.436 430 E HA 0.175 4.310 4.350 -0.357 0.000 0.262 430 E C 0.180 176.765 176.600 -0.025 0.000 1.063 430 E CA 0.128 56.512 56.400 -0.027 0.000 0.944 430 E CB 0.081 29.780 29.700 -0.002 0.000 0.950 430 E HN 0.461 nan 8.360 nan 0.000 0.444 431 A N 1.157 123.975 122.820 -0.003 0.000 2.567 431 A HA 0.319 4.424 4.320 -0.357 0.000 0.240 431 A C 1.347 178.924 177.584 -0.010 0.000 1.053 431 A CA 0.956 52.990 52.037 -0.004 0.000 0.755 431 A CB -0.428 18.587 19.000 0.024 0.000 0.978 431 A HN 0.779 nan 8.150 nan 0.000 0.507 432 G N 0.896 109.675 108.800 -0.035 0.000 2.241 432 G HA2 -0.213 3.532 3.960 -0.357 0.000 0.244 432 G HA3 -0.213 3.532 3.960 -0.357 0.000 0.244 432 G C 0.338 175.269 174.900 0.052 0.000 0.998 432 G CA 0.434 45.518 45.100 -0.026 0.000 0.621 432 G HN 0.881 nan 8.290 nan 0.000 0.519 433 Q N -0.457 119.375 119.800 0.054 0.000 2.312 433 Q HA 0.220 4.345 4.340 -0.357 0.000 0.236 433 Q C 0.232 176.339 176.000 0.179 0.000 0.965 433 Q CA -0.671 55.199 55.803 0.111 0.000 0.894 433 Q CB 0.668 29.444 28.738 0.063 0.000 1.225 433 Q HN 0.453 nan 8.270 nan 0.000 0.478 434 W N 3.211 124.533 121.300 0.036 0.000 2.251 434 W HA 0.017 4.459 4.660 -0.362 0.000 0.327 434 W C -0.917 175.700 176.519 0.165 0.000 1.361 434 W CA -0.036 57.351 57.345 0.070 0.000 1.234 434 W CB 0.334 29.796 29.460 0.004 0.000 1.212 434 W HN 0.352 nan 8.180 nan 0.000 0.557 435 F N 7.458 127.092 119.950 -0.527 0.000 2.451 435 F HA 0.149 4.459 4.527 -0.361 0.000 0.367 435 F C 0.810 176.390 175.800 -0.367 0.000 1.100 435 F CA -1.438 56.380 58.000 -0.302 0.000 1.171 435 F CB -0.286 38.583 39.000 -0.219 0.000 1.405 435 F HN 0.394 nan 8.300 nan 0.000 0.482 436 N N 2.030 120.803 118.700 0.123 0.000 2.120 436 N HA -0.167 4.359 4.740 -0.357 0.000 0.188 436 N C 1.621 177.195 175.510 0.107 0.000 1.024 436 N CA 1.533 54.677 53.050 0.156 0.000 0.852 436 N CB 0.220 38.925 38.487 0.362 0.000 1.003 436 N HN 0.454 nan 8.380 nan 0.000 0.424 437 E N -0.730 119.509 120.200 0.065 0.000 2.153 437 E HA -0.185 3.951 4.350 -0.357 0.000 0.194 437 E C 1.517 177.911 176.600 -0.344 0.000 0.988 437 E CA 0.637 56.989 56.400 -0.080 0.000 0.811 437 E CB -0.372 29.339 29.700 0.019 0.000 0.746 437 E HN 0.560 nan 8.360 nan 0.000 0.466 438 Y N -0.007 119.782 120.300 -0.850 0.000 2.200 438 Y HA -0.221 4.115 4.550 -0.356 0.000 0.290 438 Y C 2.174 177.812 175.900 -0.436 0.000 1.137 438 Y CA 1.333 58.939 58.100 -0.824 0.000 1.163 438 Y CB -0.311 37.432 38.460 -1.195 0.000 0.988 438 Y HN 0.007 nan 8.280 nan 0.000 0.518 439 F N 0.378 120.121 119.950 -0.346 0.000 2.095 439 F HA -0.279 4.032 4.527 -0.361 0.000 0.298 439 F C 2.005 177.720 175.800 -0.141 0.000 1.104 439 F CA 1.800 59.676 58.000 -0.206 0.000 1.232 439 F CB -0.745 38.192 39.000 -0.104 0.000 0.987 439 F HN 0.027 nan 8.300 nan 0.000 0.475 440 I N 0.195 120.677 120.570 -0.146 0.000 2.208 440 I HA -0.358 3.598 4.170 -0.357 0.000 0.245 440 I C 2.633 178.572 176.117 -0.295 0.000 1.097 440 I CA 1.828 63.004 61.300 -0.207 0.000 1.363 440 I CB -0.750 37.214 38.000 -0.060 0.000 1.051 440 I HN 0.313 nan 8.210 nan 0.000 0.413 441 Q N 1.282 120.853 119.800 -0.382 0.000 2.077 441 Q HA -0.245 3.880 4.340 -0.357 0.000 0.206 441 Q C 2.379 178.091 176.000 -0.480 0.000 0.989 441 Q CA 1.910 57.446 55.803 -0.446 0.000 0.853 441 Q CB -0.175 28.177 28.738 -0.643 0.000 0.907 441 Q HN 0.520 nan 8.270 nan 0.000 0.418 442 L N 0.358 121.184 121.223 -0.661 0.000 2.079 442 L HA -0.225 3.900 4.340 -0.357 0.000 0.210 442 L C 2.511 179.127 176.870 -0.424 0.000 1.081 442 L CA 0.864 55.237 54.840 -0.777 0.000 0.752 442 L CB -0.401 40.796 42.059 -1.437 0.000 0.896 442 L HN 0.329 nan 8.230 nan 0.000 0.433 443 L N -0.967 120.097 121.223 -0.265 0.000 2.027 443 L HA -0.161 3.965 4.340 -0.357 0.000 0.206 443 L C 2.940 179.830 176.870 0.033 0.000 1.074 443 L CA 0.908 55.765 54.840 0.028 0.000 0.745 443 L CB -0.492 41.468 42.059 -0.165 0.000 0.898 443 L HN 0.221 nan 8.230 nan 0.000 0.433 444 R N 0.273 120.725 120.500 -0.079 0.000 2.105 444 R HA -0.111 4.014 4.340 -0.357 0.000 0.239 444 R C 1.392 177.671 176.300 -0.035 0.000 1.135 444 R CA 1.114 57.181 56.100 -0.055 0.000 0.967 444 R CB -0.744 29.497 30.300 -0.098 0.000 0.861 444 R HN 0.429 nan 8.270 nan 0.000 0.442 445 N N 0.290 118.949 118.700 -0.069 0.000 2.270 445 N HA 0.089 4.614 4.740 -0.357 0.000 0.198 445 N C -0.260 175.257 175.510 0.010 0.000 1.117 445 N CA 0.068 53.083 53.050 -0.058 0.000 0.845 445 N CB 0.476 38.887 38.487 -0.128 0.000 0.980 445 N HN 0.089 nan 8.380 nan 0.000 0.486 446 A N 1.286 124.169 122.820 0.105 0.000 2.520 446 A HA 0.197 4.302 4.320 -0.357 0.000 0.245 446 A C 0.299 177.949 177.584 0.111 0.000 1.072 446 A CA 0.210 52.383 52.037 0.227 0.000 0.761 446 A CB -0.090 19.195 19.000 0.475 0.000 1.004 446 A HN 0.232 nan 8.150 nan 0.000 0.499 447 N N 2.576 121.333 118.700 0.096 0.000 2.549 447 N HA 0.430 4.955 4.740 -0.357 0.000 0.290 447 N C -3.173 172.361 175.510 0.039 0.000 1.122 447 N CA -1.657 51.415 53.050 0.037 0.000 0.885 447 N CB 2.272 40.777 38.487 0.030 0.000 1.455 447 N HN 0.326 nan 8.380 nan 0.000 0.521 448 P HA 0.266 nan 4.420 nan 0.000 0.269 448 P C -2.667 174.537 177.300 -0.159 0.000 1.215 448 P CA -0.809 62.244 63.100 -0.079 0.000 0.780 448 P CB -0.015 31.621 31.700 -0.106 0.000 0.898 449 P HA 0.170 nan 4.420 nan 0.000 0.274 449 P C -1.914 175.251 177.300 -0.225 0.000 1.246 449 P CA -0.581 62.472 63.100 -0.079 0.000 0.795 449 P CB 0.902 32.600 31.700 -0.003 0.000 1.006 450 F N 0.000 119.985 119.950 0.059 0.000 2.286 450 F HA 0.000 4.310 4.527 -0.361 0.000 0.279 450 F CA 0.000 58.025 58.000 0.041 0.000 1.383 450 F CB 0.000 39.025 39.000 0.042 0.000 1.145 450 F HN 0.000 nan 8.300 nan 0.000 0.574