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 1eqn_1_E DATA FIRST_RESID 115 DATA SEQUENCE TLYQLXDGLN TFYQQSLQQP VATSARQYLE KRGLSHEVIA RFAIGFAPPG DATA SEQUENCE WDNVLKRFGG NPENRQSLID AGXLVTNDQG RSYDRFRERV XFPIRDKRGR DATA SEQUENCE VIGFGGRVLG NDTPKYLNSP ETDIFHKGRQ LYGLYEAQQD NAEPNRLLVV DATA SEQUENCE EGYXDVVALA QYGINYAVAS LGTSTTADHI QLLFRATNNV ICCYDGDRAG DATA SEQUENCE RDAAWRALET ALPYXTDGRQ LRFXFLPDGE DPDTLVRKEG KEAFEARXEQ DATA SEQUENCE AXPLSAFLFN SLXPQVDLST PDGRARLSTL ALPLISQVPG ETLRIYLRQE DATA SEQUENCE LGNKLGIL 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 115 T HA 0.000 nan 4.350 nan 0.000 0.228 115 T C 0.000 174.764 174.700 0.106 0.000 1.109 115 T CA 0.000 62.162 62.100 0.103 0.000 1.349 115 T CB 0.000 68.906 68.868 0.064 0.000 0.612 116 L N 1.537 122.793 121.223 0.056 0.000 2.119 116 L HA -0.245 4.095 4.340 0.000 0.000 0.226 116 L C 2.116 178.956 176.870 -0.050 0.000 1.093 116 L CA 2.258 57.079 54.840 -0.031 0.000 0.806 116 L CB -1.096 40.893 42.059 -0.117 0.000 0.902 116 L HN 0.448 nan 8.230 nan 0.000 0.444 117 Y N -0.803 119.486 120.300 -0.019 0.000 2.102 117 Y HA -0.362 4.189 4.550 0.000 0.000 0.280 117 Y C 2.749 178.633 175.900 -0.028 0.000 1.178 117 Y CA 1.923 60.002 58.100 -0.035 0.000 1.146 117 Y CB -0.469 37.973 38.460 -0.029 0.000 0.968 117 Y HN 0.286 nan 8.280 nan 0.000 0.504 118 Q N -0.373 119.518 119.800 0.151 0.000 1.965 118 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 118 Q C 0.742 176.778 176.000 0.060 0.000 0.981 118 Q CA 0.671 56.530 55.803 0.093 0.000 0.834 118 Q CB -0.437 28.351 28.738 0.084 0.000 0.900 118 Q HN 0.191 nan 8.270 nan 0.000 0.426 122 G N 1.347 110.145 108.800 -0.004 0.000 2.421 122 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 122 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 122 G C 1.498 176.240 174.900 -0.264 0.000 1.171 122 G CA 1.314 46.454 45.100 0.067 0.000 0.775 122 G HN 0.257 nan 8.290 nan 0.000 0.543 123 L N 1.217 122.016 121.223 -0.707 0.000 2.012 123 L HA -0.116 4.224 4.340 0.000 0.000 0.210 123 L C 2.567 179.054 176.870 -0.638 0.000 1.073 123 L CA 1.723 55.954 54.840 -1.015 0.000 0.748 123 L CB -0.785 40.716 42.059 -0.930 0.000 0.891 123 L HN 0.332 nan 8.230 nan 0.000 0.431 124 N N -0.924 117.754 118.700 -0.037 0.000 2.104 124 N HA -0.202 4.538 4.740 0.000 0.000 0.190 124 N C 1.600 177.175 175.510 0.107 0.000 1.024 124 N CA 2.028 55.223 53.050 0.242 0.000 0.853 124 N CB 0.114 38.760 38.487 0.266 0.000 1.008 124 N HN 0.374 nan 8.380 nan 0.000 0.424 125 T N 0.694 115.291 114.554 0.070 0.000 2.701 125 T HA -0.118 4.232 4.350 0.000 0.000 0.263 125 T C 1.544 176.323 174.700 0.132 0.000 1.040 125 T CA 1.108 63.269 62.100 0.103 0.000 1.147 125 T CB -0.621 68.322 68.868 0.125 0.000 0.865 125 T HN 0.307 nan 8.240 nan 0.000 0.426 126 F N 1.450 121.395 119.950 -0.008 0.000 2.065 126 F HA -0.206 4.321 4.527 0.000 0.000 0.298 126 F C 1.999 177.818 175.800 0.032 0.000 1.112 126 F CA 1.147 59.154 58.000 0.013 0.000 1.212 126 F CB -1.030 37.981 39.000 0.018 0.000 0.975 126 F HN 0.309 nan 8.300 nan 0.000 0.476 127 Y N 0.067 120.192 120.300 -0.291 0.000 2.165 127 Y HA -0.283 4.267 4.550 0.000 0.000 0.286 127 Y C 2.787 178.559 175.900 -0.212 0.000 1.155 127 Y CA 1.211 59.070 58.100 -0.402 0.000 1.164 127 Y CB -0.602 37.688 38.460 -0.283 0.000 0.978 127 Y HN 0.201 nan 8.280 nan 0.000 0.513 128 Q N -0.043 119.794 119.800 0.063 0.000 2.224 128 Q HA -0.205 4.135 4.340 0.000 0.000 0.203 128 Q C 2.075 178.077 176.000 0.003 0.000 0.970 128 Q CA 1.192 57.015 55.803 0.033 0.000 0.865 128 Q CB 0.003 28.768 28.738 0.045 0.000 0.922 128 Q HN 0.637 nan 8.270 nan 0.000 0.445 129 Q N -0.628 119.173 119.800 0.002 0.000 2.062 129 Q HA -0.067 4.273 4.340 0.000 0.000 0.196 129 Q C 2.216 178.205 176.000 -0.018 0.000 0.967 129 Q CA 1.276 57.084 55.803 0.009 0.000 0.832 129 Q CB 0.066 28.841 28.738 0.062 0.000 0.899 129 Q HN 0.190 nan 8.270 nan 0.000 0.442 130 S N 1.562 117.212 115.700 -0.082 0.000 2.392 130 S HA -0.170 4.300 4.470 0.000 0.000 0.232 130 S C 1.804 176.413 174.600 0.015 0.000 1.041 130 S CA 0.904 59.072 58.200 -0.052 0.000 1.026 130 S CB -0.334 62.757 63.200 -0.182 0.000 0.845 130 S HN 0.328 nan 8.310 nan 0.000 0.465 131 L N 1.210 122.439 121.223 0.009 0.000 2.187 131 L HA -0.162 4.178 4.340 0.000 0.000 0.213 131 L C 2.072 178.886 176.870 -0.094 0.000 1.100 131 L CA 1.262 56.076 54.840 -0.044 0.000 0.765 131 L CB -0.274 41.764 42.059 -0.035 0.000 0.904 131 L HN 0.342 nan 8.230 nan 0.000 0.437 132 Q N -0.697 119.067 119.800 -0.061 0.000 2.331 132 Q HA 0.018 4.358 4.340 0.000 0.000 0.203 132 Q C 0.751 176.722 176.000 -0.049 0.000 0.944 132 Q CA 0.415 56.182 55.803 -0.060 0.000 0.892 132 Q CB -0.039 28.674 28.738 -0.041 0.000 0.983 132 Q HN 0.492 nan 8.270 nan 0.000 0.482 133 Q N 0.861 120.638 119.800 -0.038 0.000 2.407 133 Q HA 0.092 4.433 4.340 0.000 0.000 0.214 133 Q C -1.380 174.587 176.000 -0.055 0.000 1.043 133 Q CA -1.463 54.326 55.803 -0.024 0.000 0.983 133 Q CB -0.434 28.312 28.738 0.013 0.000 1.211 133 Q HN 0.020 nan 8.270 nan 0.000 0.564 134 P HA -0.093 nan 4.420 nan 0.000 0.222 134 P C 1.232 178.487 177.300 -0.075 0.000 1.153 134 P CA 1.163 64.233 63.100 -0.052 0.000 0.798 134 P CB 0.057 31.741 31.700 -0.026 0.000 0.796 135 V N -2.589 117.295 119.914 -0.050 0.000 3.241 135 V HA 0.100 4.220 4.120 0.000 0.000 0.269 135 V C 1.996 177.962 176.094 -0.213 0.000 1.151 135 V CA 1.551 63.826 62.300 -0.042 0.000 1.158 135 V CB -1.814 30.052 31.823 0.072 0.000 0.764 135 V HN 0.048 nan 8.190 nan 0.000 0.508 136 A N -0.486 122.128 122.820 -0.344 0.000 2.387 136 A HA 0.231 4.551 4.320 0.000 0.000 0.234 136 A C 1.899 179.207 177.584 -0.460 0.000 1.253 136 A CA 0.741 52.333 52.037 -0.742 0.000 0.894 136 A CB -0.601 18.042 19.000 -0.595 0.000 0.963 136 A HN 0.461 nan 8.150 nan 0.000 0.508 137 T N 0.638 115.034 114.554 -0.264 0.000 2.570 137 T HA -0.204 4.146 4.350 0.000 0.000 0.266 137 T C 2.257 176.863 174.700 -0.156 0.000 1.071 137 T CA 2.355 64.358 62.100 -0.162 0.000 1.172 137 T CB -0.306 68.500 68.868 -0.102 0.000 0.864 137 T HN 0.538 nan 8.240 nan 0.000 0.421 138 S N 1.388 116.992 115.700 -0.161 0.000 2.365 138 S HA -0.135 4.335 4.470 0.000 0.000 0.225 138 S C 2.559 177.094 174.600 -0.108 0.000 1.039 138 S CA 1.133 59.271 58.200 -0.103 0.000 1.033 138 S CB -0.795 62.355 63.200 -0.084 0.000 0.887 138 S HN 0.620 nan 8.310 nan 0.000 0.447 139 A N 1.941 124.595 122.820 -0.277 0.000 1.892 139 A HA -0.207 4.113 4.320 0.000 0.000 0.218 139 A C 2.197 179.743 177.584 -0.063 0.000 1.188 139 A CA 1.764 53.656 52.037 -0.241 0.000 0.631 139 A CB -0.591 17.983 19.000 -0.710 0.000 0.822 139 A HN 0.431 nan 8.150 nan 0.000 0.447 140 R N -1.231 119.194 120.500 -0.125 0.000 2.081 140 R HA -0.148 4.192 4.340 0.000 0.000 0.235 140 R C 2.551 178.858 176.300 0.011 0.000 1.131 140 R CA 1.626 57.700 56.100 -0.044 0.000 0.960 140 R CB -0.339 29.919 30.300 -0.068 0.000 0.856 140 R HN 0.703 nan 8.270 nan 0.000 0.436 141 Q N -0.634 119.168 119.800 0.003 0.000 2.152 141 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 141 Q C 1.719 177.752 176.000 0.054 0.000 0.985 141 Q CA 2.012 57.827 55.803 0.021 0.000 0.863 141 Q CB -0.206 28.541 28.738 0.015 0.000 0.904 141 Q HN 0.371 nan 8.270 nan 0.000 0.422 142 Y N 0.704 120.990 120.300 -0.024 0.000 2.060 142 Y HA -0.280 4.270 4.550 0.000 0.000 0.276 142 Y C 1.783 177.695 175.900 0.021 0.000 1.127 142 Y CA 1.835 59.936 58.100 0.002 0.000 1.104 142 Y CB -0.554 37.911 38.460 0.009 0.000 0.983 142 Y HN 0.030 nan 8.280 nan 0.000 0.483 143 L N 0.439 121.668 121.223 0.009 0.000 2.034 143 L HA -0.331 4.009 4.340 0.000 0.000 0.217 143 L C 2.855 179.648 176.870 -0.128 0.000 1.077 143 L CA 2.153 56.945 54.840 -0.080 0.000 0.769 143 L CB -1.561 40.545 42.059 0.078 0.000 0.890 143 L HN 0.558 nan 8.230 nan 0.000 0.435 144 E N 0.674 120.838 120.200 -0.060 0.000 2.031 144 E HA -0.251 4.099 4.350 0.000 0.000 0.193 144 E C 2.428 178.979 176.600 -0.082 0.000 0.994 144 E CA 2.048 58.422 56.400 -0.043 0.000 0.800 144 E CB -0.943 28.751 29.700 -0.011 0.000 0.752 144 E HN 0.559 nan 8.360 nan 0.000 0.447 145 K N 0.798 121.133 120.400 -0.108 0.000 2.209 145 K HA -0.064 4.256 4.320 0.000 0.000 0.204 145 K C 2.129 178.642 176.600 -0.144 0.000 1.048 145 K CA 1.384 57.610 56.287 -0.103 0.000 0.940 145 K CB -0.399 32.054 32.500 -0.077 0.000 0.729 145 K HN 0.276 nan 8.250 nan 0.000 0.451 146 R N -0.870 119.479 120.500 -0.251 0.000 2.313 146 R HA 0.079 4.419 4.340 0.000 0.000 0.199 146 R C 1.148 177.386 176.300 -0.103 0.000 0.958 146 R CA 0.621 56.581 56.100 -0.233 0.000 1.047 146 R CB -0.443 29.609 30.300 -0.412 0.000 0.955 146 R HN 0.688 nan 8.270 nan 0.000 0.481 147 G N 1.543 110.297 108.800 -0.076 0.000 2.221 147 G HA2 -0.256 3.704 3.960 0.000 0.000 0.265 147 G HA3 -0.256 3.704 3.960 0.000 0.000 0.265 147 G C -0.016 174.879 174.900 -0.008 0.000 1.041 147 G CA -0.071 45.013 45.100 -0.027 0.000 0.807 147 G HN 0.254 nan 8.290 nan 0.000 0.502 148 L N 2.115 123.330 121.223 -0.014 0.000 2.268 148 L HA 0.408 4.748 4.340 0.000 0.000 0.289 148 L C 1.436 178.337 176.870 0.052 0.000 1.064 148 L CA -0.127 54.731 54.840 0.030 0.000 0.824 148 L CB 0.918 43.000 42.059 0.039 0.000 1.202 148 L HN 0.463 nan 8.230 nan 0.000 0.433 149 S N 0.928 116.656 115.700 0.047 0.000 2.580 149 S HA 0.001 4.471 4.470 0.000 0.000 0.266 149 S C 1.149 175.844 174.600 0.158 0.000 1.354 149 S CA -0.194 58.036 58.200 0.051 0.000 1.008 149 S CB 0.509 63.714 63.200 0.009 0.000 0.898 149 S HN 0.629 nan 8.310 nan 0.000 0.555 150 H N 0.941 120.015 119.070 0.006 0.000 2.421 150 H HA -0.042 4.514 4.556 0.000 0.000 0.298 150 H C 2.652 177.995 175.328 0.026 0.000 1.087 150 H CA 1.305 57.361 56.048 0.013 0.000 1.330 150 H CB -0.353 29.409 29.762 0.001 0.000 1.388 150 H HN 0.927 nan 8.280 nan 0.000 0.526 151 E N 1.194 121.487 120.200 0.155 0.000 2.021 151 E HA -0.186 4.164 4.350 0.000 0.000 0.200 151 E C 2.429 179.098 176.600 0.114 0.000 1.015 151 E CA 1.716 58.173 56.400 0.096 0.000 0.824 151 E CB -1.151 28.583 29.700 0.056 0.000 0.762 151 E HN 0.219 nan 8.360 nan 0.000 0.454 152 V N 1.298 121.301 119.914 0.149 0.000 2.278 152 V HA -0.318 3.802 4.120 0.000 0.000 0.251 152 V C 2.664 178.943 176.094 0.308 0.000 1.062 152 V CA 2.063 64.517 62.300 0.257 0.000 1.038 152 V CB -0.714 31.252 31.823 0.240 0.000 0.646 152 V HN 0.604 nan 8.190 nan 0.000 0.447 153 I N 0.733 121.420 120.570 0.194 0.000 2.145 153 I HA -0.308 3.862 4.170 0.000 0.000 0.244 153 I C 2.690 178.886 176.117 0.131 0.000 1.075 153 I CA 2.335 63.719 61.300 0.140 0.000 1.332 153 I CB -1.758 36.273 38.000 0.052 0.000 1.033 153 I HN 0.370 nan 8.210 nan 0.000 0.410 154 A N 0.594 123.468 122.820 0.090 0.000 1.898 154 A HA -0.215 4.105 4.320 0.000 0.000 0.216 154 A C 2.517 180.125 177.584 0.039 0.000 1.181 154 A CA 1.582 53.648 52.037 0.049 0.000 0.620 154 A CB -0.679 18.336 19.000 0.026 0.000 0.819 154 A HN 0.364 nan 8.150 nan 0.000 0.442 155 R N -1.588 118.929 120.500 0.029 0.000 2.139 155 R HA -0.147 4.193 4.340 0.000 0.000 0.243 155 R C 0.621 176.726 176.300 -0.325 0.000 1.145 155 R CA 1.957 57.960 56.100 -0.162 0.000 0.976 155 R CB -0.302 29.864 30.300 -0.222 0.000 0.866 155 R HN 0.499 nan 8.270 nan 0.000 0.449 156 F N -0.654 119.332 119.950 0.061 0.000 2.661 156 F HA 0.421 4.948 4.527 0.000 0.000 0.306 156 F C 0.854 176.679 175.800 0.042 0.000 1.094 156 F CA 0.142 58.187 58.000 0.075 0.000 1.254 156 F CB 0.779 39.885 39.000 0.176 0.000 1.040 156 F HN 0.083 nan 8.300 nan 0.000 0.562 157 A N 0.857 123.762 122.820 0.142 0.000 2.799 157 A HA -0.278 4.042 4.320 0.000 0.000 0.287 157 A C 0.538 178.155 177.584 0.055 0.000 1.484 157 A CA 0.236 52.318 52.037 0.076 0.000 0.813 157 A CB -2.741 16.289 19.000 0.050 0.000 1.009 157 A HN 0.390 nan 8.150 nan 0.000 0.545 158 I N -0.346 120.241 120.570 0.029 0.000 2.752 158 I HA 0.288 4.458 4.170 0.000 0.000 0.289 158 I C 1.341 177.396 176.117 -0.103 0.000 1.197 158 I CA 1.196 62.409 61.300 -0.144 0.000 1.432 158 I CB 0.631 38.481 38.000 -0.251 0.000 1.359 158 I HN 0.528 nan 8.210 nan 0.000 0.571 159 G N 5.562 114.285 108.800 -0.128 0.000 3.211 159 G HA2 0.672 4.632 3.960 0.000 0.000 0.262 159 G HA3 0.672 4.632 3.960 0.000 0.000 0.262 159 G C -1.792 173.071 174.900 -0.061 0.000 1.352 159 G CA -0.374 44.699 45.100 -0.045 0.000 1.004 159 G HN 0.404 nan 8.290 nan 0.000 0.559 160 F N 0.242 120.054 119.950 -0.230 0.000 2.573 160 F HA 0.670 5.197 4.527 0.000 0.000 0.316 160 F C -0.218 175.394 175.800 -0.313 0.000 1.148 160 F CA -1.096 56.741 58.000 -0.271 0.000 0.940 160 F CB 1.888 40.778 39.000 -0.184 0.000 1.214 160 F HN 0.671 nan 8.300 nan 0.000 0.448 161 A N 7.592 129.739 122.820 -1.121 0.000 2.279 161 A HA 0.670 4.990 4.320 0.000 0.000 0.306 161 A C -2.733 174.249 177.584 -1.003 0.000 1.300 161 A CA -1.666 49.886 52.037 -0.808 0.000 0.925 161 A CB -0.314 18.269 19.000 -0.695 0.000 1.152 161 A HN 0.491 nan 8.150 nan 0.000 0.544 162 P HA 0.167 nan 4.420 nan 0.000 0.271 162 P C -2.400 174.850 177.300 -0.085 0.000 1.233 162 P CA -0.861 62.161 63.100 -0.130 0.000 0.789 162 P CB 0.010 31.800 31.700 0.150 0.000 0.951 163 P HA 0.245 nan 4.420 nan 0.000 0.273 163 P C 0.056 177.313 177.300 -0.071 0.000 1.250 163 P CA 0.514 63.581 63.100 -0.055 0.000 0.793 163 P CB 0.259 31.941 31.700 -0.030 0.000 1.011 164 G N 0.375 109.045 108.800 -0.217 0.000 2.619 164 G HA2 0.009 3.970 3.960 0.000 0.000 0.686 164 G HA3 0.009 3.970 3.960 0.000 0.000 0.686 164 G C -1.085 173.755 174.900 -0.100 0.000 1.256 164 G CA -0.398 44.536 45.100 -0.276 0.000 0.826 164 G HN 0.548 nan 8.290 nan 0.000 0.619 165 W N 0.355 121.707 121.300 0.087 0.000 2.145 165 W HA 0.607 5.267 4.660 0.000 0.000 0.370 165 W C 0.341 176.947 176.519 0.145 0.000 0.850 165 W CA -0.875 56.554 57.345 0.139 0.000 2.615 165 W CB -0.414 29.143 29.460 0.161 0.000 1.376 165 W HN 0.690 nan 8.180 nan 0.000 0.654 166 D N -2.446 118.166 120.400 0.354 0.000 2.530 166 D HA -0.021 4.619 4.640 0.000 0.000 0.290 166 D C 0.994 177.380 176.300 0.144 0.000 1.398 166 D CA -0.123 54.017 54.000 0.234 0.000 0.848 166 D CB -0.799 40.128 40.800 0.212 0.000 1.279 166 D HN -0.139 nan 8.370 nan 0.000 0.483 167 N N 1.129 119.925 118.700 0.160 0.000 2.025 167 N HA -0.112 4.628 4.740 0.000 0.000 0.194 167 N C 1.826 177.312 175.510 -0.040 0.000 1.044 167 N CA 1.646 54.749 53.050 0.089 0.000 0.851 167 N CB -0.119 38.534 38.487 0.276 0.000 1.036 167 N HN 0.072 nan 8.380 nan 0.000 0.422 168 V N 2.279 122.234 119.914 0.068 0.000 2.453 168 V HA -0.092 4.028 4.120 0.000 0.000 0.247 168 V C 2.340 178.507 176.094 0.122 0.000 1.048 168 V CA 0.731 63.087 62.300 0.092 0.000 1.049 168 V CB -0.401 31.441 31.823 0.032 0.000 0.672 168 V HN 0.330 nan 8.190 nan 0.000 0.457 169 L N 1.087 122.365 121.223 0.092 0.000 2.201 169 L HA -0.143 4.197 4.340 0.000 0.000 0.212 169 L C 2.321 179.214 176.870 0.038 0.000 1.105 169 L CA 2.678 57.562 54.840 0.074 0.000 0.775 169 L CB -0.933 41.184 42.059 0.096 0.000 0.913 169 L HN 0.450 nan 8.230 nan 0.000 0.440 170 K N -0.357 120.049 120.400 0.011 0.000 2.354 170 K HA 0.023 4.343 4.320 0.000 0.000 0.194 170 K C 2.135 178.666 176.600 -0.115 0.000 1.045 170 K CA 0.569 56.838 56.287 -0.031 0.000 1.026 170 K CB -0.154 32.342 32.500 -0.008 0.000 0.866 170 K HN 0.391 nan 8.250 nan 0.000 0.530 171 R N -1.681 118.704 120.500 -0.190 0.000 2.121 171 R HA 0.273 4.613 4.340 0.000 0.000 0.206 171 R C 1.384 177.357 176.300 -0.545 0.000 1.094 171 R CA 1.024 56.864 56.100 -0.433 0.000 1.055 171 R CB 0.186 30.077 30.300 -0.683 0.000 0.964 171 R HN 0.366 nan 8.270 nan 0.000 0.473 172 F N -1.083 118.750 119.950 -0.196 0.000 2.559 172 F HA 0.321 4.848 4.527 0.000 0.000 0.286 172 F C 2.073 177.819 175.800 -0.091 0.000 1.108 172 F CA 0.469 58.384 58.000 -0.141 0.000 1.436 172 F CB -0.419 38.487 39.000 -0.158 0.000 1.130 172 F HN 0.117 nan 8.300 nan 0.000 0.584 173 G N 0.649 109.510 108.800 0.102 0.000 2.601 173 G HA2 -0.019 3.941 3.960 0.000 0.000 0.214 173 G HA3 -0.019 3.941 3.960 0.000 0.000 0.214 173 G C 1.166 176.078 174.900 0.019 0.000 1.132 173 G CA 0.531 45.663 45.100 0.053 0.000 0.761 173 G HN 0.448 nan 8.290 nan 0.000 0.550 174 G N -1.197 107.598 108.800 -0.007 0.000 2.699 174 G HA2 0.446 4.406 3.960 0.000 0.000 0.246 174 G HA3 0.446 4.406 3.960 0.000 0.000 0.246 174 G C 0.447 175.343 174.900 -0.006 0.000 1.219 174 G CA 0.543 45.630 45.100 -0.022 0.000 0.866 174 G HN 1.552 nan 8.290 nan 0.000 0.572 175 N N 0.352 119.046 118.700 -0.009 0.000 2.472 175 N HA -0.122 4.618 4.740 0.000 0.000 0.294 175 N C -0.504 175.009 175.510 0.005 0.000 1.496 175 N CA 0.585 53.633 53.050 -0.002 0.000 0.716 175 N CB -1.083 37.402 38.487 -0.003 0.000 0.993 175 N HN 0.630 nan 8.380 nan 0.000 0.470 176 P HA -0.191 nan 4.420 nan 0.000 0.220 176 P C 1.462 178.768 177.300 0.009 0.000 1.144 176 P CA 2.303 65.407 63.100 0.007 0.000 0.800 176 P CB -0.109 31.593 31.700 0.005 0.000 0.772 177 E N 1.284 121.490 120.200 0.009 0.000 2.035 177 E HA -0.274 4.076 4.350 0.000 0.000 0.204 177 E C 1.856 178.465 176.600 0.016 0.000 1.025 177 E CA 2.212 58.619 56.400 0.012 0.000 0.835 177 E CB -1.989 27.718 29.700 0.011 0.000 0.764 177 E HN 0.485 nan 8.360 nan 0.000 0.457 178 N N -1.089 117.623 118.700 0.020 0.000 2.290 178 N HA -0.051 4.689 4.740 0.000 0.000 0.179 178 N C 2.170 177.694 175.510 0.024 0.000 1.016 178 N CA 0.541 53.607 53.050 0.026 0.000 0.871 178 N CB -0.048 38.462 38.487 0.038 0.000 0.987 178 N HN 0.358 nan 8.380 nan 0.000 0.431 179 R N 1.416 121.929 120.500 0.022 0.000 2.133 179 R HA -0.278 4.062 4.340 0.000 0.000 0.247 179 R C 2.441 178.749 176.300 0.013 0.000 1.151 179 R CA 2.222 58.334 56.100 0.020 0.000 0.971 179 R CB -0.349 29.960 30.300 0.015 0.000 0.866 179 R HN 0.272 nan 8.270 nan 0.000 0.447 180 Q N -0.215 119.593 119.800 0.012 0.000 2.170 180 Q HA -0.080 4.260 4.340 0.000 0.000 0.203 180 Q C 2.068 178.075 176.000 0.011 0.000 0.976 180 Q CA 1.875 57.684 55.803 0.010 0.000 0.858 180 Q CB -0.508 28.236 28.738 0.011 0.000 0.907 180 Q HN 0.585 nan 8.270 nan 0.000 0.433 181 S N 0.258 115.966 115.700 0.013 0.000 2.395 181 S HA 0.019 4.489 4.470 0.000 0.000 0.225 181 S C 2.054 176.658 174.600 0.007 0.000 1.027 181 S CA 1.004 59.211 58.200 0.012 0.000 0.965 181 S CB -0.149 63.060 63.200 0.016 0.000 0.812 181 S HN 0.543 nan 8.310 nan 0.000 0.482 182 L N 1.466 122.693 121.223 0.007 0.000 2.046 182 L HA -0.038 4.302 4.340 0.000 0.000 0.208 182 L C 1.984 178.857 176.870 0.004 0.000 1.077 182 L CA 1.219 56.059 54.840 0.001 0.000 0.747 182 L CB -0.550 41.511 42.059 0.004 0.000 0.896 182 L HN 0.294 nan 8.230 nan 0.000 0.432 183 I N 0.046 120.617 120.570 0.002 0.000 2.700 183 I HA -0.247 3.923 4.170 0.000 0.000 0.261 183 I C 0.864 176.986 176.117 0.008 0.000 1.219 183 I CA 0.892 62.190 61.300 -0.002 0.000 1.463 183 I CB -0.478 37.519 38.000 -0.005 0.000 1.092 183 I HN 0.367 nan 8.210 nan 0.000 0.452 184 D N 0.560 120.968 120.400 0.014 0.000 2.340 184 D HA 0.167 4.807 4.640 0.000 0.000 0.217 184 D C 1.349 177.667 176.300 0.030 0.000 1.081 184 D CA 0.307 54.319 54.000 0.019 0.000 0.842 184 D CB 0.343 41.152 40.800 0.015 0.000 0.934 184 D HN 0.262 nan 8.370 nan 0.000 0.511 185 A N 0.073 122.916 122.820 0.038 0.000 2.508 185 A HA 0.638 4.958 4.320 0.000 0.000 0.250 185 A C 1.199 178.848 177.584 0.108 0.000 1.208 185 A CA 0.249 52.323 52.037 0.060 0.000 0.960 185 A CB 0.096 19.115 19.000 0.031 0.000 1.099 185 A HN 0.301 nan 8.150 nan 0.000 0.542 189 V N -0.602 119.101 119.914 -0.351 0.000 3.114 189 V HA 0.818 4.938 4.120 0.000 0.000 0.308 189 V C -0.658 175.249 176.094 -0.312 0.000 1.168 189 V CA -0.628 61.456 62.300 -0.361 0.000 1.015 189 V CB 2.464 33.977 31.823 -0.516 0.000 1.050 189 V HN 0.851 nan 8.190 nan 0.000 0.433 190 T N -0.061 114.430 114.554 -0.105 0.000 2.886 190 T HA 0.716 5.066 4.350 0.000 0.000 0.292 190 T C -0.763 173.978 174.700 0.067 0.000 1.012 190 T CA -0.696 61.416 62.100 0.019 0.000 0.982 190 T CB 2.048 70.919 68.868 0.006 0.000 1.018 190 T HN 0.710 nan 8.240 nan 0.000 0.451 191 N N 0.428 119.199 118.700 0.118 0.000 2.701 191 N HA 0.402 5.142 4.740 0.000 0.000 0.290 191 N C 0.163 175.686 175.510 0.022 0.000 1.338 191 N CA -0.713 52.384 53.050 0.078 0.000 0.799 191 N CB 1.505 40.062 38.487 0.116 0.000 1.491 191 N HN 0.710 nan 8.380 nan 0.000 0.540 192 D N 0.196 120.600 120.400 0.007 0.000 1.960 192 D HA -0.372 4.268 4.640 0.000 0.000 0.615 192 D C 1.021 177.314 176.300 -0.011 0.000 0.604 192 D CA 2.413 56.407 54.000 -0.008 0.000 1.677 192 D CB -0.764 40.022 40.800 -0.024 0.000 0.179 192 D HN 0.780 nan 8.370 nan 0.000 0.209 193 Q N 1.024 120.810 119.800 -0.023 0.000 2.515 193 Q HA 0.181 4.521 4.340 0.000 0.000 0.212 193 Q C 1.097 177.086 176.000 -0.019 0.000 0.970 193 Q CA 1.110 56.899 55.803 -0.024 0.000 0.941 193 Q CB 0.233 28.949 28.738 -0.037 0.000 0.998 193 Q HN 0.634 nan 8.270 nan 0.000 0.518 194 G N -0.198 108.595 108.800 -0.011 0.000 2.173 194 G HA2 -0.226 3.734 3.960 0.000 0.000 0.174 194 G HA3 -0.226 3.734 3.960 0.000 0.000 0.174 194 G C 0.032 174.930 174.900 -0.002 0.000 1.025 194 G CA -0.190 44.908 45.100 -0.003 0.000 0.706 194 G HN 0.626 nan 8.290 nan 0.000 0.499 195 R N -0.358 120.140 120.500 -0.003 0.000 2.272 195 R HA 0.841 5.181 4.340 0.000 0.000 0.334 195 R C 0.612 176.993 176.300 0.135 0.000 1.117 195 R CA 1.204 57.298 56.100 -0.010 0.000 0.966 195 R CB -0.273 29.948 30.300 -0.131 0.000 1.049 195 R HN 2.034 nan 8.270 nan 0.000 0.477 196 S N 1.504 117.261 115.700 0.095 0.000 2.513 196 S HA 0.745 5.215 4.470 0.000 0.000 0.276 196 S C -0.023 174.695 174.600 0.197 0.000 1.254 196 S CA -0.150 58.112 58.200 0.103 0.000 1.053 196 S CB -0.027 63.194 63.200 0.035 0.000 0.958 196 S HN 1.500 nan 8.310 nan 0.000 0.491 197 Y N -0.834 119.441 120.300 -0.042 0.000 2.702 197 Y HA 0.511 5.061 4.550 0.000 0.000 0.336 197 Y C -1.438 174.506 175.900 0.073 0.000 1.203 197 Y CA -1.713 56.385 58.100 -0.004 0.000 1.072 197 Y CB 0.012 38.397 38.460 -0.126 0.000 1.327 197 Y HN 0.385 nan 8.280 nan 0.000 0.456 198 D N 1.617 122.156 120.400 0.231 0.000 2.488 198 D HA 0.148 4.788 4.640 0.000 0.000 0.238 198 D C 0.690 177.047 176.300 0.096 0.000 1.138 198 D CA 0.207 54.311 54.000 0.174 0.000 0.873 198 D CB 0.994 41.962 40.800 0.280 0.000 1.183 198 D HN 0.631 nan 8.370 nan 0.000 0.458 199 R N 1.526 122.056 120.500 0.050 0.000 2.156 199 R HA 0.078 4.418 4.340 0.000 0.000 0.207 199 R C 0.028 176.266 176.300 -0.103 0.000 1.040 199 R CA 0.304 56.375 56.100 -0.048 0.000 1.013 199 R CB 0.246 30.522 30.300 -0.039 0.000 0.931 199 R HN 0.319 nan 8.270 nan 0.000 0.465 200 F N 1.693 121.632 119.950 -0.018 0.000 2.334 200 F HA 0.405 4.932 4.527 0.000 0.000 0.367 200 F C -0.193 175.547 175.800 -0.101 0.000 1.115 200 F CA -0.445 57.502 58.000 -0.088 0.000 1.116 200 F CB 1.126 40.005 39.000 -0.201 0.000 1.230 200 F HN -0.261 nan 8.300 nan 0.000 0.484 201 R N 1.721 122.221 120.500 0.000 0.000 2.621 201 R HA 0.427 4.767 4.340 0.000 0.000 0.292 201 R C -0.493 175.707 176.300 -0.166 0.000 0.969 201 R CA -1.172 54.893 56.100 -0.058 0.000 0.887 201 R CB 1.673 31.983 30.300 0.017 0.000 1.180 201 R HN 0.590 nan 8.270 nan 0.000 0.450 202 E N 1.458 121.479 120.200 -0.298 0.000 2.228 202 E HA -0.269 4.081 4.350 0.000 0.000 0.213 202 E C -1.034 175.421 176.600 -0.243 0.000 1.282 202 E CA 0.856 57.089 56.400 -0.277 0.000 0.707 202 E CB -0.767 28.897 29.700 -0.061 0.000 1.150 202 E HN 0.423 nan 8.360 nan 0.000 0.362 203 R N -0.560 119.681 120.500 -0.431 0.000 2.621 203 R HA 0.470 4.810 4.340 0.000 0.000 0.284 203 R C -0.115 176.040 176.300 -0.242 0.000 0.998 203 R CA -0.934 55.036 56.100 -0.217 0.000 0.895 203 R CB 1.827 32.068 30.300 -0.099 0.000 1.195 203 R HN -0.083 nan 8.270 nan 0.000 0.450 207 P HA 0.386 nan 4.420 nan 0.000 0.275 207 P C -0.460 176.724 177.300 -0.193 0.000 1.228 207 P CA -0.046 62.883 63.100 -0.285 0.000 0.786 207 P CB 1.741 33.288 31.700 -0.256 0.000 0.927 208 I N 2.911 123.225 120.570 -0.426 0.000 2.362 208 I HA 0.402 4.572 4.170 0.000 0.000 0.289 208 I C 0.794 176.685 176.117 -0.377 0.000 0.994 208 I CA -0.640 60.492 61.300 -0.280 0.000 1.158 208 I CB 1.427 39.244 38.000 -0.304 0.000 1.315 208 I HN 0.147 nan 8.210 nan 0.000 0.451 209 R N 3.756 124.065 120.500 -0.319 0.000 2.637 209 R HA 0.383 4.723 4.340 0.000 0.000 0.291 209 R C -0.913 175.201 176.300 -0.310 0.000 0.963 209 R CA -0.983 54.858 56.100 -0.431 0.000 0.901 209 R CB 1.764 31.607 30.300 -0.763 0.000 1.160 209 R HN 0.619 nan 8.270 nan 0.000 0.457 210 D N 1.132 121.406 120.400 -0.211 0.000 2.414 210 D HA -0.012 4.628 4.640 0.000 0.000 0.251 210 D C 0.782 177.102 176.300 0.033 0.000 1.252 210 D CA -0.542 53.439 54.000 -0.032 0.000 0.999 210 D CB 0.645 41.475 40.800 0.050 0.000 1.093 210 D HN 0.378 nan 8.370 nan 0.000 0.515 211 K N -0.626 119.853 120.400 0.133 0.000 2.089 211 K HA -0.277 4.043 4.320 0.000 0.000 0.210 211 K C 1.915 178.654 176.600 0.231 0.000 1.048 211 K CA 1.325 57.734 56.287 0.204 0.000 0.926 211 K CB -0.040 32.530 32.500 0.116 0.000 0.714 211 K HN 0.185 nan 8.250 nan 0.000 0.448 212 R N -0.858 119.710 120.500 0.113 0.000 2.237 212 R HA -0.056 4.284 4.340 0.000 0.000 0.219 212 R C 1.269 177.607 176.300 0.064 0.000 1.080 212 R CA 1.352 57.500 56.100 0.080 0.000 0.995 212 R CB -0.223 30.090 30.300 0.022 0.000 0.875 212 R HN 0.609 nan 8.270 nan 0.000 0.462 213 G N -0.387 108.334 108.800 -0.131 0.000 2.195 213 G HA2 -0.336 3.624 3.960 0.000 0.000 0.246 213 G HA3 -0.336 3.624 3.960 0.000 0.000 0.246 213 G C -0.380 174.260 174.900 -0.434 0.000 0.984 213 G CA 0.211 44.936 45.100 -0.626 0.000 0.633 213 G HN 0.379 nan 8.290 nan 0.000 0.525 214 R N 0.547 120.935 120.500 -0.187 0.000 2.442 214 R HA 0.509 4.849 4.340 0.000 0.000 0.291 214 R C 0.625 176.826 176.300 -0.165 0.000 1.069 214 R CA -0.346 55.706 56.100 -0.081 0.000 1.022 214 R CB 1.102 31.480 30.300 0.132 0.000 0.976 214 R HN 0.111 nan 8.270 nan 0.000 0.443 215 V N 5.158 124.949 119.914 -0.205 0.000 2.673 215 V HA -0.022 4.098 4.120 0.000 0.000 0.303 215 V C 1.412 177.281 176.094 -0.376 0.000 1.046 215 V CA 0.668 62.758 62.300 -0.350 0.000 1.126 215 V CB 0.179 31.784 31.823 -0.363 0.000 0.934 215 V HN 0.893 nan 8.190 nan 0.000 0.487 216 I N 1.112 121.372 120.570 -0.516 0.000 4.557 216 I HA 0.724 4.894 4.170 0.000 0.000 0.333 216 I C 0.568 176.220 176.117 -0.775 0.000 1.332 216 I CA 0.140 61.120 61.300 -0.534 0.000 1.240 216 I CB 0.843 38.626 38.000 -0.362 0.000 1.312 216 I HN 0.665 nan 8.210 nan 0.000 0.457 217 G N 0.773 108.974 108.800 -1.000 0.000 2.506 217 G HA2 0.592 4.552 3.960 0.000 0.000 0.292 217 G HA3 0.592 4.552 3.960 0.000 0.000 0.292 217 G C -2.038 172.251 174.900 -1.019 0.000 1.425 217 G CA -0.518 43.939 45.100 -1.072 0.000 0.788 217 G HN 0.018 nan 8.290 nan 0.000 0.490 218 F N -0.793 118.937 119.950 -0.367 0.000 2.613 218 F HA 0.764 5.291 4.527 0.000 0.000 0.314 218 F C 0.548 176.300 175.800 -0.079 0.000 1.075 218 F CA -0.481 57.356 58.000 -0.272 0.000 0.945 218 F CB 2.998 41.688 39.000 -0.517 0.000 1.310 218 F HN 0.766 nan 8.300 nan 0.000 0.467 219 G N 0.110 109.041 108.800 0.219 0.000 2.683 219 G HA2 0.569 4.529 3.960 0.000 0.000 0.299 219 G HA3 0.569 4.529 3.960 0.000 0.000 0.299 219 G C -1.279 173.827 174.900 0.343 0.000 1.432 219 G CA -0.855 44.422 45.100 0.296 0.000 0.978 219 G HN 0.923 nan 8.290 nan 0.000 0.513 220 G N 1.116 110.207 108.800 0.486 0.000 2.609 220 G HA2 0.601 4.561 3.960 0.000 0.000 0.308 220 G HA3 0.601 4.561 3.960 0.000 0.000 0.308 220 G C -0.559 174.493 174.900 0.254 0.000 1.369 220 G CA -0.836 44.493 45.100 0.381 0.000 0.958 220 G HN 0.727 nan 8.290 nan 0.000 0.499 221 R N 2.357 122.961 120.500 0.173 0.000 2.474 221 R HA 0.635 4.975 4.340 0.000 0.000 0.295 221 R C -0.302 175.896 176.300 -0.169 0.000 0.980 221 R CA -0.488 55.521 56.100 -0.152 0.000 0.934 221 R CB 1.430 31.580 30.300 -0.250 0.000 1.101 221 R HN 0.286 nan 8.270 nan 0.000 0.469 222 V N 4.653 124.420 119.914 -0.244 0.000 3.083 222 V HA 0.076 4.196 4.120 0.000 0.000 0.306 222 V C 1.045 177.011 176.094 -0.213 0.000 1.077 222 V CA -0.397 61.795 62.300 -0.179 0.000 1.073 222 V CB 1.321 33.054 31.823 -0.151 0.000 1.081 222 V HN 0.788 nan 8.190 nan 0.000 0.474 223 L N 1.333 122.473 121.223 -0.138 0.000 2.253 223 L HA 0.364 4.704 4.340 0.000 0.000 0.205 223 L C 1.210 178.015 176.870 -0.108 0.000 1.078 223 L CA 1.603 56.357 54.840 -0.144 0.000 0.805 223 L CB -0.549 41.482 42.059 -0.046 0.000 0.963 223 L HN 0.826 nan 8.230 nan 0.000 0.459 224 G N -2.140 106.615 108.800 -0.075 0.000 2.667 224 G HA2 0.192 4.152 3.960 0.000 0.000 0.310 224 G HA3 0.192 4.152 3.960 0.000 0.000 0.310 224 G C -0.481 174.388 174.900 -0.052 0.000 1.259 224 G CA -0.658 44.412 45.100 -0.051 0.000 1.019 224 G HN 0.001 nan 8.290 nan 0.000 0.496 225 N N 1.835 120.516 118.700 -0.032 0.000 2.657 225 N HA 0.099 4.839 4.740 0.000 0.000 0.308 225 N C -0.729 174.765 175.510 -0.027 0.000 1.212 225 N CA 0.563 53.598 53.050 -0.025 0.000 1.157 225 N CB 0.024 38.504 38.487 -0.012 0.000 1.462 225 N HN 0.494 nan 8.380 nan 0.000 0.509 226 D N -0.390 119.985 120.400 -0.041 0.000 2.857 226 D HA 0.227 4.867 4.640 0.000 0.000 0.227 226 D C -0.783 175.493 176.300 -0.041 0.000 1.192 226 D CA -0.443 53.536 54.000 -0.036 0.000 0.857 226 D CB 1.873 42.650 40.800 -0.038 0.000 1.645 226 D HN 0.248 nan 8.370 nan 0.000 0.482 227 T N 0.212 114.751 114.554 -0.026 0.000 2.895 227 T HA 0.696 5.046 4.350 0.000 0.000 0.283 227 T C -2.212 172.474 174.700 -0.022 0.000 1.014 227 T CA -1.249 60.839 62.100 -0.020 0.000 1.037 227 T CB 1.515 70.380 68.868 -0.004 0.000 1.006 227 T HN 0.227 nan 8.240 nan 0.000 0.468 228 P HA 0.293 nan 4.420 nan 0.000 0.281 228 P C 0.664 177.945 177.300 -0.032 0.000 1.252 228 P CA -0.644 62.453 63.100 -0.005 0.000 0.778 228 P CB 1.474 33.181 31.700 0.012 0.000 0.895 229 K N 1.653 122.035 120.400 -0.030 0.000 2.044 229 K HA -0.141 4.179 4.320 0.000 0.000 0.210 229 K C 0.142 176.547 176.600 -0.324 0.000 1.049 229 K CA 1.623 57.805 56.287 -0.176 0.000 0.927 229 K CB -0.167 32.250 32.500 -0.139 0.000 0.713 229 K HN 0.520 nan 8.250 nan 0.000 0.443 230 Y N -0.800 119.502 120.300 0.002 0.000 2.487 230 Y HA 0.460 5.010 4.550 0.000 0.000 0.337 230 Y C -0.424 175.505 175.900 0.049 0.000 1.076 230 Y CA -1.167 56.964 58.100 0.051 0.000 1.115 230 Y CB 1.482 39.955 38.460 0.021 0.000 1.235 230 Y HN -0.135 nan 8.280 nan 0.000 0.468 231 L N 3.450 124.828 121.223 0.259 0.000 2.464 231 L HA 0.548 4.888 4.340 0.000 0.000 0.266 231 L C -1.683 175.406 176.870 0.365 0.000 0.965 231 L CA -0.598 54.335 54.840 0.155 0.000 0.833 231 L CB 1.571 43.536 42.059 -0.158 0.000 1.296 231 L HN 0.644 nan 8.230 nan 0.000 0.405 232 N N 2.417 121.312 118.700 0.325 0.000 2.314 232 N HA 0.454 5.194 4.740 0.000 0.000 0.304 232 N C -0.823 174.960 175.510 0.455 0.000 1.073 232 N CA -0.646 52.655 53.050 0.418 0.000 0.822 232 N CB 2.037 40.718 38.487 0.324 0.000 1.280 232 N HN 0.570 nan 8.380 nan 0.000 0.489 233 S N 2.237 118.241 115.700 0.506 0.000 2.568 233 S HA 0.172 4.642 4.470 0.000 0.000 0.282 233 S C -1.808 173.031 174.600 0.398 0.000 1.338 233 S CA -0.523 57.941 58.200 0.440 0.000 1.045 233 S CB 0.373 63.751 63.200 0.296 0.000 0.873 233 S HN 0.475 nan 8.310 nan 0.000 0.516 234 P HA 0.299 nan 4.420 nan 0.000 0.289 234 P C 0.144 177.548 177.300 0.175 0.000 1.299 234 P CA -0.427 62.786 63.100 0.188 0.000 0.766 234 P CB 0.503 32.278 31.700 0.126 0.000 1.226 235 E N -0.935 119.288 120.200 0.037 0.000 2.585 235 E HA 0.439 4.789 4.350 0.000 0.000 0.256 235 E C -0.092 176.504 176.600 -0.007 0.000 1.383 235 E CA 0.338 56.695 56.400 -0.071 0.000 1.029 235 E CB -0.109 29.560 29.700 -0.050 0.000 1.044 235 E HN 0.579 nan 8.360 nan 0.000 0.595 236 T N -0.704 113.782 114.554 -0.112 0.000 2.843 236 T HA 0.073 4.423 4.350 0.000 0.000 0.324 236 T C -1.664 172.914 174.700 -0.204 0.000 1.860 236 T CA -0.645 61.408 62.100 -0.078 0.000 1.021 236 T CB -0.064 68.801 68.868 -0.005 0.000 1.858 236 T HN 0.342 nan 8.240 nan 0.000 0.521 237 D N 2.145 122.496 120.400 -0.081 0.000 2.745 237 D HA 0.442 5.082 4.640 0.000 0.000 0.229 237 D C 1.054 177.318 176.300 -0.060 0.000 1.088 237 D CA 0.661 54.640 54.000 -0.035 0.000 1.054 237 D CB -0.192 40.632 40.800 0.041 0.000 1.132 237 D HN 0.491 nan 8.370 nan 0.000 0.464 238 I N -0.763 119.706 120.570 -0.168 0.000 5.090 238 I HA 0.060 4.230 4.170 0.000 0.000 0.392 238 I C -1.302 174.768 176.117 -0.078 0.000 0.890 238 I CA -0.078 61.142 61.300 -0.133 0.000 1.597 238 I CB 0.419 38.228 38.000 -0.319 0.000 2.741 238 I HN -0.004 nan 8.210 nan 0.000 0.858 239 F N 3.855 123.586 119.950 -0.364 0.000 2.659 239 F HA 0.542 5.069 4.527 0.000 0.000 0.342 239 F C -1.202 174.389 175.800 -0.349 0.000 1.168 239 F CA -0.531 57.306 58.000 -0.272 0.000 1.003 239 F CB 0.634 39.519 39.000 -0.192 0.000 1.267 239 F HN -0.028 nan 8.300 nan 0.000 0.463 240 H N 6.940 125.871 119.070 -0.232 0.000 2.683 240 H HA 0.284 4.840 4.556 0.000 0.000 0.270 240 H C 0.837 175.919 175.328 -0.410 0.000 1.201 240 H CA -0.299 55.559 56.048 -0.318 0.000 1.277 240 H CB 1.280 30.971 29.762 -0.118 0.000 1.400 240 H HN 0.673 nan 8.280 nan 0.000 0.504 241 K N 1.565 121.549 120.400 -0.694 0.000 2.020 241 K HA -0.134 4.186 4.320 0.000 0.000 0.212 241 K C 2.135 178.693 176.600 -0.070 0.000 1.050 241 K CA 1.468 57.477 56.287 -0.463 0.000 0.929 241 K CB -0.126 32.114 32.500 -0.433 0.000 0.714 241 K HN 0.474 nan 8.250 nan 0.000 0.443 242 G N 1.202 109.945 108.800 -0.094 0.000 2.527 242 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 242 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 242 G C 1.156 175.926 174.900 -0.217 0.000 1.117 242 G CA 0.232 45.257 45.100 -0.126 0.000 0.759 242 G HN 0.200 nan 8.290 nan 0.000 0.556 243 R N -0.152 120.313 120.500 -0.058 0.000 2.767 243 R HA 0.213 4.553 4.340 0.000 0.000 0.377 243 R C -0.707 175.671 176.300 0.129 0.000 1.151 243 R CA -0.108 55.994 56.100 0.004 0.000 1.046 243 R CB -0.028 30.279 30.300 0.011 0.000 1.404 243 R HN 0.152 nan 8.270 nan 0.000 0.580 244 Q N 0.696 120.636 119.800 0.235 0.000 2.418 244 Q HA 0.411 4.751 4.340 0.000 0.000 0.282 244 Q C -1.286 174.852 176.000 0.230 0.000 1.044 244 Q CA -0.699 55.252 55.803 0.248 0.000 0.813 244 Q CB 2.895 31.818 28.738 0.308 0.000 1.428 244 Q HN 0.198 nan 8.270 nan 0.000 0.402 245 L N 1.707 123.022 121.223 0.153 0.000 2.406 245 L HA 0.410 4.750 4.340 0.000 0.000 0.272 245 L C -0.854 176.097 176.870 0.136 0.000 0.980 245 L CA -1.004 53.879 54.840 0.072 0.000 0.831 245 L CB 1.535 43.596 42.059 0.003 0.000 1.253 245 L HN 0.601 nan 8.230 nan 0.000 0.406 246 Y N 2.722 123.064 120.300 0.070 0.000 2.526 246 Y HA 0.325 4.875 4.550 0.000 0.000 0.330 246 Y C 1.295 177.285 175.900 0.150 0.000 1.156 246 Y CA 1.522 59.698 58.100 0.128 0.000 1.419 246 Y CB 1.058 39.604 38.460 0.142 0.000 1.250 246 Y HN 0.812 nan 8.280 nan 0.000 0.540 247 G N 4.499 113.073 108.800 -0.376 0.000 2.199 247 G HA2 -0.340 3.620 3.960 0.000 0.000 0.254 247 G HA3 -0.340 3.620 3.960 0.000 0.000 0.254 247 G C 0.923 175.823 174.900 0.001 0.000 0.982 247 G CA 0.431 45.489 45.100 -0.069 0.000 0.632 247 G HN 0.740 nan 8.290 nan 0.000 0.529 248 L N -0.808 120.422 121.223 0.012 0.000 2.005 248 L HA 0.009 4.349 4.340 0.000 0.000 0.207 248 L C 2.470 179.350 176.870 0.017 0.000 1.072 248 L CA 2.478 57.332 54.840 0.024 0.000 0.744 248 L CB -0.461 41.624 42.059 0.044 0.000 0.895 248 L HN 0.458 nan 8.230 nan 0.000 0.433 249 Y N 1.581 121.833 120.300 -0.079 0.000 2.030 249 Y HA -0.354 4.196 4.550 0.000 0.000 0.274 249 Y C 2.624 178.452 175.900 -0.121 0.000 1.153 249 Y CA 2.329 60.375 58.100 -0.089 0.000 1.115 249 Y CB -0.501 37.896 38.460 -0.105 0.000 0.969 249 Y HN 0.342 nan 8.280 nan 0.000 0.488 250 E N 0.571 120.623 120.200 -0.245 0.000 2.219 250 E HA -0.238 4.112 4.350 0.000 0.000 0.198 250 E C 2.247 178.654 176.600 -0.321 0.000 0.998 250 E CA 1.301 57.449 56.400 -0.421 0.000 0.818 250 E CB -0.886 28.506 29.700 -0.513 0.000 0.741 250 E HN 0.615 nan 8.360 nan 0.000 0.477 251 A N 1.572 124.283 122.820 -0.183 0.000 1.898 251 A HA -0.107 4.213 4.320 0.000 0.000 0.214 251 A C 2.078 179.592 177.584 -0.117 0.000 1.183 251 A CA 0.767 52.748 52.037 -0.093 0.000 0.622 251 A CB -0.333 18.664 19.000 -0.005 0.000 0.824 251 A HN 0.159 nan 8.150 nan 0.000 0.444 252 Q N -0.505 119.205 119.800 -0.150 0.000 2.515 252 Q HA -0.041 4.299 4.340 0.000 0.000 0.214 252 Q C 1.373 177.250 176.000 -0.206 0.000 0.971 252 Q CA 0.268 55.989 55.803 -0.138 0.000 0.952 252 Q CB 0.108 28.788 28.738 -0.098 0.000 0.999 252 Q HN 0.563 nan 8.270 nan 0.000 0.524 253 Q N 0.038 119.667 119.800 -0.286 0.000 2.259 253 Q HA -0.054 4.286 4.340 0.000 0.000 0.201 253 Q C 1.201 177.097 176.000 -0.174 0.000 0.938 253 Q CA 0.855 56.478 55.803 -0.299 0.000 0.872 253 Q CB 0.333 28.815 28.738 -0.427 0.000 0.971 253 Q HN 0.402 nan 8.270 nan 0.000 0.494 254 D N 0.904 121.220 120.400 -0.140 0.000 2.091 254 D HA -0.026 4.614 4.640 0.000 0.000 0.199 254 D C 0.195 176.459 176.300 -0.060 0.000 0.980 254 D CA 0.842 54.793 54.000 -0.082 0.000 0.831 254 D CB 0.086 40.855 40.800 -0.051 0.000 0.987 254 D HN 0.238 nan 8.370 nan 0.000 0.460 255 N N -0.633 118.034 118.700 -0.056 0.000 2.296 255 N HA 0.419 5.159 4.740 0.000 0.000 0.294 255 N C 0.020 175.500 175.510 -0.051 0.000 1.033 255 N CA -0.361 52.664 53.050 -0.042 0.000 0.839 255 N CB 2.586 41.058 38.487 -0.026 0.000 1.395 255 N HN -0.108 nan 8.380 nan 0.000 0.479 256 A N 1.435 124.229 122.820 -0.044 0.000 2.066 256 A HA 0.065 4.385 4.320 0.000 0.000 0.218 256 A C 0.931 178.499 177.584 -0.027 0.000 1.157 256 A CA 1.378 53.392 52.037 -0.039 0.000 0.670 256 A CB -0.240 18.742 19.000 -0.029 0.000 0.804 256 A HN 0.770 nan 8.150 nan 0.000 0.453 257 E N 0.845 121.030 120.200 -0.025 0.000 2.731 257 E HA 0.530 4.880 4.350 0.000 0.000 0.248 257 E C -3.046 173.536 176.600 -0.030 0.000 1.084 257 E CA -2.007 54.380 56.400 -0.021 0.000 0.776 257 E CB -0.083 29.610 29.700 -0.012 0.000 1.404 257 E HN 0.288 nan 8.360 nan 0.000 0.395 258 P HA 0.131 nan 4.420 nan 0.000 0.264 258 P C 1.232 178.481 177.300 -0.086 0.000 1.183 258 P CA 0.752 63.820 63.100 -0.054 0.000 0.763 258 P CB 0.795 32.469 31.700 -0.044 0.000 0.807 259 N N 3.133 121.762 118.700 -0.119 0.000 2.609 259 N HA -0.095 4.645 4.740 0.000 0.000 0.190 259 N C 0.679 176.083 175.510 -0.177 0.000 1.157 259 N CA 0.843 53.816 53.050 -0.128 0.000 0.918 259 N CB -0.511 37.902 38.487 -0.123 0.000 0.978 259 N HN 0.671 nan 8.380 nan 0.000 0.448 260 R N -3.205 117.155 120.500 -0.233 0.000 3.343 260 R HA 0.403 4.743 4.340 0.000 0.000 0.282 260 R C -2.351 173.795 176.300 -0.256 0.000 0.974 260 R CA -0.743 55.207 56.100 -0.250 0.000 0.857 260 R CB 0.060 30.175 30.300 -0.310 0.000 1.322 260 R HN 0.064 nan 8.270 nan 0.000 0.537 261 L N 1.445 122.576 121.223 -0.154 0.000 2.408 261 L HA 0.580 4.920 4.340 0.000 0.000 0.268 261 L C -1.239 175.638 176.870 0.011 0.000 0.986 261 L CA -1.321 53.505 54.840 -0.024 0.000 0.820 261 L CB 2.151 44.163 42.059 -0.078 0.000 1.303 261 L HN 0.546 nan 8.230 nan 0.000 0.411 262 L N 3.560 124.882 121.223 0.164 0.000 2.296 262 L HA 0.555 4.895 4.340 0.000 0.000 0.286 262 L C -0.724 176.137 176.870 -0.015 0.000 1.023 262 L CA -0.265 54.629 54.840 0.089 0.000 0.812 262 L CB 1.797 43.984 42.059 0.213 0.000 1.223 262 L HN 0.271 nan 8.230 nan 0.000 0.421 263 V N 6.388 126.235 119.914 -0.111 0.000 2.318 263 V HA 0.439 4.559 4.120 0.000 0.000 0.271 263 V C 0.138 176.101 176.094 -0.219 0.000 1.030 263 V CA -0.539 61.661 62.300 -0.165 0.000 0.844 263 V CB 1.078 32.773 31.823 -0.213 0.000 1.015 263 V HN 0.638 nan 8.190 nan 0.000 0.460 264 V N 1.623 121.432 119.914 -0.175 0.000 3.096 264 V HA 0.543 4.663 4.120 0.000 0.000 0.319 264 V C 1.118 177.070 176.094 -0.237 0.000 1.082 264 V CA -0.402 61.777 62.300 -0.202 0.000 1.022 264 V CB 1.806 33.548 31.823 -0.135 0.000 1.103 264 V HN 0.730 nan 8.190 nan 0.000 0.455 265 E N 1.809 121.855 120.200 -0.255 0.000 2.000 265 E HA 0.060 4.410 4.350 0.000 0.000 0.199 265 E C 0.981 177.406 176.600 -0.292 0.000 1.011 265 E CA 1.472 57.716 56.400 -0.259 0.000 0.836 265 E CB -0.362 29.198 29.700 -0.234 0.000 0.778 265 E HN 0.996 nan 8.360 nan 0.000 0.462 266 G N -1.361 107.224 108.800 -0.358 0.000 2.537 266 G HA2 0.393 4.353 3.960 0.000 0.000 0.323 266 G HA3 0.393 4.353 3.960 0.000 0.000 0.323 266 G C -0.792 173.809 174.900 -0.498 0.000 1.207 266 G CA -0.359 44.410 45.100 -0.553 0.000 0.976 266 G HN 0.299 nan 8.290 nan 0.000 0.487 270 V N 1.622 121.496 119.914 -0.065 0.000 2.343 270 V HA -0.188 3.932 4.120 0.000 0.000 0.247 270 V C 2.537 178.614 176.094 -0.028 0.000 1.051 270 V CA 1.674 63.989 62.300 0.025 0.000 1.036 270 V CB -0.364 31.602 31.823 0.239 0.000 0.654 270 V HN 0.076 nan 8.190 nan 0.000 0.451 271 V N 0.103 119.928 119.914 -0.148 0.000 2.307 271 V HA -0.199 3.921 4.120 0.000 0.000 0.245 271 V C 2.696 178.776 176.094 -0.024 0.000 1.045 271 V CA 1.811 63.984 62.300 -0.211 0.000 1.024 271 V CB -1.148 30.564 31.823 -0.186 0.000 0.651 271 V HN 0.542 nan 8.190 nan 0.000 0.449 272 A N 0.241 123.039 122.820 -0.036 0.000 1.859 272 A HA -0.224 4.096 4.320 0.000 0.000 0.217 272 A C 2.224 179.798 177.584 -0.017 0.000 1.198 272 A CA 2.203 54.225 52.037 -0.025 0.000 0.629 272 A CB -0.750 18.186 19.000 -0.106 0.000 0.830 272 A HN 0.491 nan 8.150 nan 0.000 0.446 273 L N -0.787 120.366 121.223 -0.118 0.000 2.042 273 L HA -0.250 4.090 4.340 0.000 0.000 0.210 273 L C 3.100 179.959 176.870 -0.019 0.000 1.076 273 L CA 1.151 55.890 54.840 -0.168 0.000 0.749 273 L CB -0.680 41.237 42.059 -0.237 0.000 0.893 273 L HN 0.468 nan 8.230 nan 0.000 0.432 274 A N -0.260 122.592 122.820 0.053 0.000 1.948 274 A HA -0.317 4.003 4.320 0.000 0.000 0.220 274 A C 2.226 179.888 177.584 0.131 0.000 1.177 274 A CA 2.042 54.160 52.037 0.136 0.000 0.636 274 A CB -0.587 18.624 19.000 0.351 0.000 0.815 274 A HN 0.438 nan 8.150 nan 0.000 0.449 275 Q N -1.642 118.255 119.800 0.161 0.000 2.291 275 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 275 Q C 0.468 176.492 176.000 0.041 0.000 0.976 275 Q CA 1.546 57.425 55.803 0.128 0.000 0.875 275 Q CB -0.384 28.465 28.738 0.184 0.000 0.927 275 Q HN 0.739 nan 8.270 nan 0.000 0.450 276 Y N -1.605 118.655 120.300 -0.067 0.000 2.607 276 Y HA 0.405 4.955 4.550 0.000 0.000 0.266 276 Y C 1.333 177.196 175.900 -0.063 0.000 1.178 276 Y CA 0.021 58.076 58.100 -0.075 0.000 1.226 276 Y CB 0.784 39.171 38.460 -0.122 0.000 1.144 276 Y HN 0.168 nan 8.280 nan 0.000 0.528 277 G N 0.069 108.902 108.800 0.054 0.000 2.241 277 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 277 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 277 G C 0.224 175.115 174.900 -0.015 0.000 0.998 277 G CA 0.007 45.123 45.100 0.027 0.000 0.621 277 G HN 0.155 nan 8.290 nan 0.000 0.519 278 I N 3.375 123.893 120.570 -0.086 0.000 2.352 278 I HA 0.119 4.289 4.170 0.000 0.000 0.303 278 I C 0.888 176.791 176.117 -0.357 0.000 1.194 278 I CA 0.179 61.272 61.300 -0.345 0.000 1.518 278 I CB -0.631 37.150 38.000 -0.366 0.000 1.489 278 I HN 0.461 nan 8.210 nan 0.000 0.702 279 N N 5.711 124.265 118.700 -0.242 0.000 2.455 279 N HA -0.067 4.673 4.740 0.000 0.000 0.258 279 N C -0.006 175.501 175.510 -0.005 0.000 1.158 279 N CA -0.292 52.713 53.050 -0.075 0.000 0.893 279 N CB 0.054 38.544 38.487 0.005 0.000 1.173 279 N HN 0.622 nan 8.380 nan 0.000 0.503 280 Y N -2.930 117.395 120.300 0.041 0.000 2.742 280 Y HA 0.665 5.215 4.550 0.000 0.000 0.248 280 Y C 0.088 175.999 175.900 0.019 0.000 1.132 280 Y CA -1.648 56.462 58.100 0.016 0.000 1.142 280 Y CB -0.451 38.009 38.460 0.000 0.000 1.222 280 Y HN 0.192 nan 8.280 nan 0.000 0.575 281 A N 1.450 124.268 122.820 -0.003 0.000 2.293 281 A HA 0.861 5.181 4.320 0.000 0.000 0.302 281 A C -0.153 177.476 177.584 0.075 0.000 1.119 281 A CA 0.005 52.057 52.037 0.026 0.000 0.823 281 A CB 0.878 19.856 19.000 -0.038 0.000 1.097 281 A HN 0.830 nan 8.150 nan 0.000 0.491 282 V N -2.379 117.563 119.914 0.047 0.000 3.087 282 V HA 0.940 5.060 4.120 0.000 0.000 0.306 282 V C -0.295 175.806 176.094 0.012 0.000 1.187 282 V CA -0.345 61.992 62.300 0.061 0.000 0.999 282 V CB 1.196 33.027 31.823 0.013 0.000 1.049 282 V HN 1.916 nan 8.190 nan 0.000 0.431 283 A N 1.621 124.475 122.820 0.058 0.000 2.374 283 A HA 0.795 5.115 4.320 0.000 0.000 0.317 283 A C 0.957 178.476 177.584 -0.108 0.000 1.094 283 A CA -0.043 51.965 52.037 -0.049 0.000 0.765 283 A CB 1.799 20.761 19.000 -0.063 0.000 1.268 283 A HN 1.996 nan 8.150 nan 0.000 0.438 284 S N 1.442 117.022 115.700 -0.200 0.000 2.383 284 S HA -0.160 4.310 4.470 0.000 0.000 0.229 284 S C 1.397 175.922 174.600 -0.125 0.000 1.030 284 S CA 1.585 59.623 58.200 -0.269 0.000 1.002 284 S CB -0.607 62.492 63.200 -0.168 0.000 0.829 284 S HN 2.062 nan 8.310 nan 0.000 0.467 285 L N -0.360 120.810 121.223 -0.089 0.000 5.121 285 L HA -0.195 4.145 4.340 0.000 0.000 0.402 285 L C 0.740 177.613 176.870 0.005 0.000 0.826 285 L CA 1.758 56.589 54.840 -0.016 0.000 2.021 285 L CB -1.672 40.473 42.059 0.144 0.000 1.272 285 L HN 0.581 nan 8.230 nan 0.000 0.617 286 G N -3.280 105.540 108.800 0.033 0.000 2.940 286 G HA2 0.561 4.521 3.960 0.000 0.000 0.164 286 G HA3 0.561 4.521 3.960 0.000 0.000 0.164 286 G C 0.782 175.693 174.900 0.019 0.000 1.326 286 G CA 0.596 45.729 45.100 0.055 0.000 1.020 286 G HN 0.548 nan 8.290 nan 0.000 0.586 287 T N -0.943 113.638 114.554 0.045 0.000 2.697 287 T HA 0.533 4.883 4.350 0.000 0.000 0.244 287 T C 1.471 176.204 174.700 0.054 0.000 1.090 287 T CA 2.366 64.487 62.100 0.036 0.000 1.255 287 T CB -1.008 67.887 68.868 0.045 0.000 0.931 287 T HN 1.161 nan 8.240 nan 0.000 0.406 288 S N 0.005 115.760 115.700 0.092 0.000 2.739 288 S HA 0.603 5.073 4.470 0.000 0.000 0.306 288 S C 0.118 174.824 174.600 0.177 0.000 1.115 288 S CA -0.378 57.898 58.200 0.126 0.000 0.985 288 S CB 0.551 63.831 63.200 0.133 0.000 1.133 288 S HN 0.286 nan 8.310 nan 0.000 0.541 289 T N 3.209 117.880 114.554 0.196 0.000 2.775 289 T HA 0.423 4.773 4.350 0.000 0.000 0.287 289 T C 0.953 175.792 174.700 0.232 0.000 0.909 289 T CA 0.078 62.344 62.100 0.277 0.000 1.081 289 T CB -0.911 68.062 68.868 0.174 0.000 0.891 289 T HN 0.815 nan 8.240 nan 0.000 0.544 290 T N 1.171 115.846 114.554 0.202 0.000 2.734 290 T HA 0.311 4.661 4.350 0.000 0.000 0.314 290 T C 1.863 176.530 174.700 -0.056 0.000 1.057 290 T CA -0.279 61.789 62.100 -0.054 0.000 1.047 290 T CB 0.589 69.249 68.868 -0.348 0.000 0.991 290 T HN 0.448 nan 8.240 nan 0.000 0.540 291 A N 1.371 124.157 122.820 -0.056 0.000 1.940 291 A HA -0.094 4.226 4.320 0.000 0.000 0.219 291 A C 1.865 179.322 177.584 -0.212 0.000 1.176 291 A CA 2.064 54.066 52.037 -0.057 0.000 0.631 291 A CB -1.237 17.801 19.000 0.064 0.000 0.814 291 A HN 0.976 nan 8.150 nan 0.000 0.446 292 D N -0.874 119.412 120.400 -0.190 0.000 2.084 292 D HA -0.147 4.493 4.640 0.000 0.000 0.194 292 D C 1.605 177.834 176.300 -0.118 0.000 0.990 292 D CA 1.614 55.507 54.000 -0.178 0.000 0.826 292 D CB -0.721 39.974 40.800 -0.176 0.000 0.971 292 D HN 0.737 nan 8.370 nan 0.000 0.453 293 H N 0.216 119.238 119.070 -0.079 0.000 2.325 293 H HA -0.152 4.404 4.556 0.000 0.000 0.293 293 H C 1.986 177.248 175.328 -0.111 0.000 1.106 293 H CA 0.921 56.927 56.048 -0.070 0.000 1.247 293 H CB 0.001 29.736 29.762 -0.046 0.000 1.359 293 H HN 0.083 nan 8.280 nan 0.000 0.488 294 I N 1.292 121.854 120.570 -0.014 0.000 2.099 294 I HA -0.308 3.862 4.170 0.000 0.000 0.239 294 I C 2.590 178.665 176.117 -0.071 0.000 1.066 294 I CA 1.672 62.930 61.300 -0.071 0.000 1.324 294 I CB -1.268 36.660 38.000 -0.120 0.000 1.037 294 I HN 0.541 nan 8.210 nan 0.000 0.401 295 Q N 0.527 120.170 119.800 -0.261 0.000 2.224 295 Q HA -0.166 4.174 4.340 0.000 0.000 0.203 295 Q C 2.340 178.342 176.000 0.003 0.000 0.970 295 Q CA 1.240 56.968 55.803 -0.124 0.000 0.865 295 Q CB -0.548 28.069 28.738 -0.201 0.000 0.922 295 Q HN 0.481 nan 8.270 nan 0.000 0.445 296 L N 0.565 121.777 121.223 -0.019 0.000 2.027 296 L HA -0.159 4.181 4.340 0.000 0.000 0.206 296 L C 2.353 179.217 176.870 -0.010 0.000 1.074 296 L CA 0.995 55.843 54.840 0.014 0.000 0.745 296 L CB -0.152 41.934 42.059 0.045 0.000 0.898 296 L HN 0.283 nan 8.230 nan 0.000 0.433 297 L N -1.137 120.042 121.223 -0.074 0.000 1.989 297 L HA -0.283 4.057 4.340 0.000 0.000 0.211 297 L C 2.335 179.070 176.870 -0.225 0.000 1.071 297 L CA 1.669 56.388 54.840 -0.201 0.000 0.749 297 L CB -0.564 41.274 42.059 -0.368 0.000 0.890 297 L HN 0.176 nan 8.230 nan 0.000 0.431 298 F N -0.635 119.299 119.950 -0.026 0.000 2.604 298 F HA -0.063 4.464 4.527 0.000 0.000 0.298 298 F C 2.356 178.155 175.800 -0.001 0.000 1.131 298 F CA 0.486 58.479 58.000 -0.012 0.000 1.457 298 F CB -0.111 38.889 39.000 -0.000 0.000 1.095 298 F HN -0.063 nan 8.300 nan 0.000 0.574 299 R N -0.534 120.048 120.500 0.137 0.000 2.310 299 R HA 0.147 4.487 4.340 0.000 0.000 0.202 299 R C 1.582 177.916 176.300 0.057 0.000 0.933 299 R CA 0.668 56.824 56.100 0.093 0.000 1.054 299 R CB 0.032 30.375 30.300 0.071 0.000 0.985 299 R HN 0.227 nan 8.270 nan 0.000 0.489 300 A N -0.501 122.340 122.820 0.034 0.000 2.141 300 A HA 0.225 4.545 4.320 0.000 0.000 0.201 300 A C 0.461 178.045 177.584 -0.000 0.000 1.344 300 A CA 0.392 52.434 52.037 0.008 0.000 0.971 300 A CB 0.868 19.860 19.000 -0.013 0.000 1.035 300 A HN 0.089 nan 8.150 nan 0.000 0.480 301 T N -0.982 113.572 114.554 0.000 0.000 2.816 301 T HA 0.357 4.707 4.350 0.000 0.000 0.299 301 T C -0.283 174.488 174.700 0.119 0.000 1.230 301 T CA -0.642 61.460 62.100 0.003 0.000 1.007 301 T CB 1.399 70.221 68.868 -0.077 0.000 1.289 301 T HN 0.088 nan 8.240 nan 0.000 0.508 302 N N 0.678 119.456 118.700 0.131 0.000 2.181 302 N HA 0.114 4.854 4.740 0.000 0.000 0.207 302 N C -0.208 175.458 175.510 0.259 0.000 1.182 302 N CA 0.036 53.241 53.050 0.258 0.000 0.893 302 N CB 0.582 39.145 38.487 0.125 0.000 1.032 302 N HN 0.561 nan 8.380 nan 0.000 0.513 303 N N 0.918 119.672 118.700 0.091 0.000 2.479 303 N HA 0.328 5.068 4.740 0.000 0.000 0.261 303 N C -1.537 173.923 175.510 -0.084 0.000 0.979 303 N CA -0.184 52.886 53.050 0.033 0.000 0.930 303 N CB 1.367 39.839 38.487 -0.025 0.000 1.172 303 N HN -0.311 nan 8.380 nan 0.000 0.499 304 V N 4.535 124.384 119.914 -0.108 0.000 2.680 304 V HA 0.574 4.694 4.120 0.000 0.000 0.309 304 V C -0.247 175.737 176.094 -0.184 0.000 1.052 304 V CA -0.632 61.520 62.300 -0.247 0.000 0.908 304 V CB 1.907 33.415 31.823 -0.525 0.000 1.001 304 V HN 0.558 nan 8.190 nan 0.000 0.431 305 I N 2.852 123.307 120.570 -0.191 0.000 2.500 305 I HA 0.388 4.558 4.170 0.000 0.000 0.286 305 I C -0.788 175.190 176.117 -0.233 0.000 1.063 305 I CA -0.161 61.022 61.300 -0.194 0.000 1.062 305 I CB 1.815 39.750 38.000 -0.109 0.000 1.223 305 I HN 0.497 nan 8.210 nan 0.000 0.435 306 C N 4.794 123.891 119.300 -0.338 0.000 2.307 306 C HA 0.377 4.837 4.460 0.000 0.000 0.340 306 C C 0.507 175.321 174.990 -0.293 0.000 1.275 306 C CA -0.661 58.169 59.018 -0.313 0.000 1.811 306 C CB 0.560 28.167 27.740 -0.222 0.000 2.372 306 C HN 0.827 nan 8.230 nan 0.000 0.531 307 C N 5.175 124.229 119.300 -0.409 0.000 2.273 307 C HA 0.738 5.198 4.460 0.000 0.000 0.328 307 C C -0.751 173.896 174.990 -0.571 0.000 1.275 307 C CA -0.135 58.668 59.018 -0.359 0.000 1.704 307 C CB -1.480 26.137 27.740 -0.205 0.000 2.326 307 C HN 0.848 nan 8.230 nan 0.000 0.517 308 Y N 2.650 122.766 120.300 -0.307 0.000 2.634 308 Y HA 0.449 4.999 4.550 0.000 0.000 0.340 308 Y C 0.444 176.308 175.900 -0.061 0.000 1.058 308 Y CA -0.840 57.137 58.100 -0.205 0.000 1.081 308 Y CB 0.912 39.207 38.460 -0.275 0.000 1.295 308 Y HN 0.537 nan 8.280 nan 0.000 0.487 309 D N -0.230 120.312 120.400 0.236 0.000 2.354 309 D HA 0.163 4.803 4.640 0.000 0.000 0.247 309 D C 0.785 177.293 176.300 0.346 0.000 1.138 309 D CA 0.265 54.394 54.000 0.214 0.000 0.958 309 D CB 1.531 42.420 40.800 0.149 0.000 1.144 309 D HN 0.906 nan 8.370 nan 0.000 0.458 310 G N 0.090 109.048 108.800 0.263 0.000 2.551 310 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 310 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 310 G C 0.463 175.438 174.900 0.126 0.000 1.137 310 G CA 0.010 45.244 45.100 0.224 0.000 0.798 310 G HN 0.545 nan 8.290 nan 0.000 0.536 311 D N -0.075 120.394 120.400 0.114 0.000 2.354 311 D HA 0.004 4.644 4.640 0.000 0.000 0.238 311 D C 1.411 177.758 176.300 0.077 0.000 1.250 311 D CA -0.639 53.406 54.000 0.075 0.000 0.911 311 D CB 0.699 41.539 40.800 0.068 0.000 1.163 311 D HN -0.174 nan 8.370 nan 0.000 0.456 312 R N 0.516 121.044 120.500 0.046 0.000 2.119 312 R HA -0.192 4.148 4.340 0.000 0.000 0.246 312 R C 1.995 178.334 176.300 0.064 0.000 1.146 312 R CA 1.820 57.942 56.100 0.036 0.000 0.962 312 R CB -1.124 29.183 30.300 0.013 0.000 0.863 312 R HN 0.700 nan 8.270 nan 0.000 0.442 313 A N -0.141 122.723 122.820 0.073 0.000 1.865 313 A HA -0.109 4.211 4.320 0.000 0.000 0.217 313 A C 2.413 180.077 177.584 0.134 0.000 1.191 313 A CA 2.010 54.101 52.037 0.090 0.000 0.623 313 A CB -1.291 17.758 19.000 0.080 0.000 0.826 313 A HN 0.466 nan 8.150 nan 0.000 0.444 314 G N -0.684 108.217 108.800 0.168 0.000 2.476 314 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 314 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 314 G C 1.791 176.829 174.900 0.230 0.000 1.164 314 G CA 1.133 46.384 45.100 0.253 0.000 0.768 314 G HN 0.574 nan 8.290 nan 0.000 0.560 315 R N 0.194 120.839 120.500 0.242 0.000 2.073 315 R HA -0.045 4.295 4.340 0.000 0.000 0.234 315 R C 2.336 178.771 176.300 0.224 0.000 1.134 315 R CA 1.432 57.694 56.100 0.270 0.000 0.952 315 R CB -0.325 30.069 30.300 0.155 0.000 0.850 315 R HN 0.284 nan 8.270 nan 0.000 0.433 316 D N 0.505 120.992 120.400 0.146 0.000 2.123 316 D HA -0.175 4.465 4.640 0.000 0.000 0.196 316 D C 1.793 178.206 176.300 0.187 0.000 0.992 316 D CA 1.549 55.638 54.000 0.147 0.000 0.833 316 D CB -0.159 40.694 40.800 0.088 0.000 0.954 316 D HN 0.278 nan 8.370 nan 0.000 0.455 317 A N 1.488 124.380 122.820 0.119 0.000 1.845 317 A HA -0.081 4.239 4.320 0.000 0.000 0.215 317 A C 2.420 179.947 177.584 -0.096 0.000 1.195 317 A CA 2.467 54.563 52.037 0.098 0.000 0.616 317 A CB -0.922 18.209 19.000 0.219 0.000 0.832 317 A HN 0.239 nan 8.150 nan 0.000 0.443 318 A N -1.380 121.084 122.820 -0.592 0.000 1.948 318 A HA -0.243 4.077 4.320 0.000 0.000 0.220 318 A C 2.113 179.718 177.584 0.034 0.000 1.177 318 A CA 1.583 53.141 52.037 -0.798 0.000 0.636 318 A CB -0.977 17.470 19.000 -0.921 0.000 0.815 318 A HN 0.876 nan 8.150 nan 0.000 0.449 319 W N 0.570 121.927 121.300 0.096 0.000 2.355 319 W HA -0.194 4.466 4.660 0.000 0.000 0.309 319 W C 2.278 178.848 176.519 0.084 0.000 1.206 319 W CA 1.842 59.261 57.345 0.124 0.000 1.284 319 W CB -0.310 29.163 29.460 0.021 0.000 1.145 319 W HN 0.322 nan 8.180 nan 0.000 0.502 320 R N 0.483 121.105 120.500 0.203 0.000 2.103 320 R HA -0.189 4.151 4.340 0.000 0.000 0.242 320 R C 2.598 178.934 176.300 0.060 0.000 1.142 320 R CA 2.412 58.577 56.100 0.108 0.000 0.960 320 R CB -1.005 29.392 30.300 0.163 0.000 0.858 320 R HN 0.187 nan 8.270 nan 0.000 0.439 321 A N 0.926 123.833 122.820 0.144 0.000 1.883 321 A HA -0.203 4.117 4.320 0.000 0.000 0.217 321 A C 2.036 179.742 177.584 0.203 0.000 1.186 321 A CA 1.463 53.637 52.037 0.227 0.000 0.624 321 A CB -0.708 18.529 19.000 0.394 0.000 0.822 321 A HN 0.280 nan 8.150 nan 0.000 0.444 322 L N 0.282 121.609 121.223 0.173 0.000 1.971 322 L HA -0.231 4.109 4.340 0.000 0.000 0.215 322 L C 2.252 179.045 176.870 -0.128 0.000 1.072 322 L CA 2.728 57.605 54.840 0.063 0.000 0.758 322 L CB -1.008 40.889 42.059 -0.271 0.000 0.889 322 L HN 0.575 nan 8.230 nan 0.000 0.433 323 E N -1.127 118.867 120.200 -0.344 0.000 2.070 323 E HA -0.257 4.093 4.350 0.000 0.000 0.197 323 E C 1.923 178.493 176.600 -0.050 0.000 1.004 323 E CA 2.024 58.273 56.400 -0.252 0.000 0.805 323 E CB -0.427 29.124 29.700 -0.249 0.000 0.744 323 E HN 0.608 nan 8.360 nan 0.000 0.451 324 T N 0.850 115.417 114.554 0.022 0.000 2.720 324 T HA -0.175 4.175 4.350 0.000 0.000 0.268 324 T C 1.986 176.810 174.700 0.206 0.000 1.037 324 T CA 1.383 63.550 62.100 0.111 0.000 1.144 324 T CB -0.213 68.724 68.868 0.115 0.000 0.864 324 T HN 0.285 nan 8.240 nan 0.000 0.444 325 A N 1.049 123.986 122.820 0.195 0.000 1.929 325 A HA 0.131 4.451 4.320 0.000 0.000 0.216 325 A C 2.254 179.984 177.584 0.243 0.000 1.176 325 A CA 0.730 52.932 52.037 0.275 0.000 0.628 325 A CB -0.792 18.366 19.000 0.263 0.000 0.816 325 A HN 0.447 nan 8.150 nan 0.000 0.444 326 L N 0.103 121.392 121.223 0.110 0.000 2.026 326 L HA -0.232 4.108 4.340 0.000 0.000 0.231 326 L C -0.347 176.520 176.870 -0.005 0.000 1.095 326 L CA 2.403 57.260 54.840 0.029 0.000 0.810 326 L CB -1.764 40.270 42.059 -0.041 0.000 0.909 326 L HN 0.328 nan 8.230 nan 0.000 0.444 327 P HA -0.147 nan 4.420 nan 0.000 0.236 327 P C -0.129 176.917 177.300 -0.423 0.000 1.172 327 P CA 1.312 64.258 63.100 -0.257 0.000 0.759 327 P CB -0.053 31.433 31.700 -0.356 0.000 0.843 331 D N 0.082 120.443 120.400 -0.064 0.000 2.414 331 D HA 0.515 5.155 4.640 0.000 0.000 0.242 331 D C 1.584 177.851 176.300 -0.054 0.000 1.129 331 D CA 1.861 55.831 54.000 -0.050 0.000 0.885 331 D CB 0.854 41.637 40.800 -0.029 0.000 1.198 331 D HN 1.331 nan 8.370 nan 0.000 0.437 332 G N 2.453 111.224 108.800 -0.047 0.000 2.313 332 G HA2 -0.248 3.712 3.960 0.000 0.000 0.215 332 G HA3 -0.248 3.712 3.960 0.000 0.000 0.215 332 G C 0.420 175.300 174.900 -0.033 0.000 1.023 332 G CA -0.363 44.717 45.100 -0.033 0.000 0.626 332 G HN 0.509 nan 8.290 nan 0.000 0.503 333 R N 0.939 121.380 120.500 -0.097 0.000 2.441 333 R HA 0.605 4.945 4.340 0.000 0.000 0.284 333 R C 0.069 176.337 176.300 -0.053 0.000 1.070 333 R CA -0.076 55.939 56.100 -0.142 0.000 1.047 333 R CB 1.062 30.990 30.300 -0.621 0.000 1.016 333 R HN 0.461 nan 8.270 nan 0.000 0.477 334 Q N 2.622 122.505 119.800 0.137 0.000 2.347 334 Q HA 0.467 4.807 4.340 0.000 0.000 0.271 334 Q C -1.930 174.234 176.000 0.272 0.000 1.064 334 Q CA -0.944 54.947 55.803 0.146 0.000 0.800 334 Q CB 1.703 30.494 28.738 0.088 0.000 1.304 334 Q HN 0.411 nan 8.270 nan 0.000 0.438 335 L N 3.364 124.708 121.223 0.201 0.000 2.439 335 L HA 0.630 4.970 4.340 0.000 0.000 0.270 335 L C -1.656 175.225 176.870 0.017 0.000 0.972 335 L CA -0.020 54.896 54.840 0.126 0.000 0.836 335 L CB 1.928 44.115 42.059 0.213 0.000 1.255 335 L HN 0.742 nan 8.230 nan 0.000 0.404 336 R N 3.509 123.932 120.500 -0.128 0.000 2.854 336 R HA 0.738 5.078 4.340 0.000 0.000 0.271 336 R C -1.295 174.809 176.300 -0.326 0.000 0.996 336 R CA -0.601 55.469 56.100 -0.050 0.000 0.961 336 R CB 1.862 32.177 30.300 0.026 0.000 1.182 336 R HN 0.427 nan 8.270 nan 0.000 0.479 340 L N 5.439 126.760 121.223 0.163 0.000 2.453 340 L HA 0.298 4.638 4.340 0.000 0.000 0.272 340 L C -1.825 175.117 176.870 0.119 0.000 1.182 340 L CA -1.654 53.252 54.840 0.109 0.000 0.858 340 L CB 0.207 42.317 42.059 0.086 0.000 1.120 340 L HN 0.280 nan 8.230 nan 0.000 0.474 341 P HA -0.055 nan 4.420 nan 0.000 0.267 341 P C -0.404 176.936 177.300 0.066 0.000 1.205 341 P CA -0.280 62.863 63.100 0.071 0.000 0.765 341 P CB 0.487 32.220 31.700 0.054 0.000 0.828 342 D N 3.009 123.445 120.400 0.060 0.000 2.795 342 D HA -0.124 4.516 4.640 0.000 0.000 0.221 342 D C 0.934 177.260 176.300 0.043 0.000 1.108 342 D CA 1.975 56.007 54.000 0.052 0.000 0.832 342 D CB 0.031 40.855 40.800 0.040 0.000 1.183 342 D HN 0.722 nan 8.370 nan 0.000 0.503 343 G N 1.951 110.775 108.800 0.041 0.000 2.354 343 G HA2 0.219 4.179 3.960 0.000 0.000 0.278 343 G HA3 0.219 4.179 3.960 0.000 0.000 0.278 343 G C 0.144 175.062 174.900 0.031 0.000 0.953 343 G CA 1.212 46.332 45.100 0.032 0.000 1.346 343 G HN 1.038 nan 8.290 nan 0.000 0.467 344 E N -0.092 120.127 120.200 0.032 0.000 2.382 344 E HA 0.686 5.036 4.350 0.000 0.000 0.280 344 E C -0.732 175.883 176.600 0.025 0.000 1.161 344 E CA 0.044 56.460 56.400 0.028 0.000 0.905 344 E CB 0.898 30.621 29.700 0.038 0.000 1.268 344 E HN 1.502 nan 8.360 nan 0.000 0.426 345 D N -0.809 119.598 120.400 0.012 0.000 2.610 345 D HA 0.558 5.198 4.640 0.000 0.000 0.271 345 D C -2.125 174.171 176.300 -0.006 0.000 1.174 345 D CA -1.312 52.687 54.000 -0.003 0.000 0.949 345 D CB 1.605 42.386 40.800 -0.031 0.000 1.430 345 D HN 0.151 nan 8.370 nan 0.000 0.467 346 P HA -0.120 nan 4.420 nan 0.000 0.214 346 P C 1.234 178.406 177.300 -0.212 0.000 1.169 346 P CA 3.326 66.394 63.100 -0.053 0.000 0.908 346 P CB -0.425 31.228 31.700 -0.078 0.000 0.791 347 D N -1.145 119.140 120.400 -0.192 0.000 2.156 347 D HA -0.263 4.377 4.640 0.000 0.000 0.190 347 D C 1.888 178.050 176.300 -0.230 0.000 0.998 347 D CA 2.771 56.636 54.000 -0.225 0.000 0.842 347 D CB -1.887 38.831 40.800 -0.136 0.000 0.974 347 D HN 0.143 nan 8.370 nan 0.000 0.447 348 T N 0.026 114.502 114.554 -0.130 0.000 2.536 348 T HA -0.209 4.141 4.350 0.000 0.000 0.263 348 T C 2.245 176.883 174.700 -0.103 0.000 1.115 348 T CA 1.539 63.584 62.100 -0.091 0.000 1.180 348 T CB -0.673 68.172 68.868 -0.038 0.000 0.864 348 T HN 0.404 nan 8.240 nan 0.000 0.419 349 L N 0.798 121.987 121.223 -0.057 0.000 2.051 349 L HA -0.168 4.172 4.340 0.000 0.000 0.214 349 L C 2.462 179.295 176.870 -0.063 0.000 1.076 349 L CA 1.337 56.184 54.840 0.013 0.000 0.758 349 L CB -0.319 41.844 42.059 0.174 0.000 0.890 349 L HN 0.171 nan 8.230 nan 0.000 0.433 350 V N -0.488 119.222 119.914 -0.339 0.000 2.626 350 V HA -0.239 3.881 4.120 0.000 0.000 0.252 350 V C 2.529 178.325 176.094 -0.497 0.000 1.067 350 V CA 1.516 63.481 62.300 -0.559 0.000 1.081 350 V CB -0.756 30.442 31.823 -1.042 0.000 0.686 350 V HN 0.451 nan 8.190 nan 0.000 0.468 351 R N 0.464 120.707 120.500 -0.429 0.000 2.096 351 R HA -0.203 4.137 4.340 0.000 0.000 0.240 351 R C 2.336 178.640 176.300 0.007 0.000 1.139 351 R CA 1.762 57.765 56.100 -0.162 0.000 0.952 351 R CB -0.340 29.913 30.300 -0.078 0.000 0.854 351 R HN 0.547 nan 8.270 nan 0.000 0.436 352 K N 0.768 121.161 120.400 -0.012 0.000 1.992 352 K HA -0.088 4.232 4.320 0.000 0.000 0.210 352 K C 2.028 178.659 176.600 0.052 0.000 1.036 352 K CA 1.211 57.517 56.287 0.030 0.000 0.946 352 K CB -0.175 32.340 32.500 0.026 0.000 0.742 352 K HN 0.144 nan 8.250 nan 0.000 0.442 353 E N 0.684 120.919 120.200 0.059 0.000 2.267 353 E HA -0.065 4.285 4.350 0.000 0.000 0.197 353 E C 0.716 177.381 176.600 0.108 0.000 0.998 353 E CA 0.404 56.859 56.400 0.091 0.000 0.830 353 E CB -0.225 29.554 29.700 0.132 0.000 0.751 353 E HN 0.456 nan 8.360 nan 0.000 0.491 354 G N 1.407 110.264 108.800 0.095 0.000 2.888 354 G HA2 -0.391 3.569 3.960 0.000 0.000 0.441 354 G HA3 -0.391 3.569 3.960 0.000 0.000 0.441 354 G C 0.325 175.319 174.900 0.156 0.000 1.461 354 G CA 0.141 45.339 45.100 0.162 0.000 0.897 354 G HN 0.223 nan 8.290 nan 0.000 0.547 355 K N 0.187 120.697 120.400 0.184 0.000 2.000 355 K HA -0.167 4.153 4.320 0.000 0.000 0.218 355 K C 2.909 179.625 176.600 0.193 0.000 1.053 355 K CA 3.421 59.809 56.287 0.168 0.000 0.946 355 K CB -0.697 31.889 32.500 0.144 0.000 0.723 355 K HN 1.062 nan 8.250 nan 0.000 0.446 356 E N 0.390 120.677 120.200 0.145 0.000 2.026 356 E HA -0.273 4.077 4.350 0.000 0.000 0.206 356 E C 2.004 178.681 176.600 0.128 0.000 1.028 356 E CA 2.228 58.701 56.400 0.121 0.000 0.845 356 E CB -1.473 28.280 29.700 0.088 0.000 0.772 356 E HN 0.631 nan 8.360 nan 0.000 0.462 357 A N -0.282 122.611 122.820 0.121 0.000 1.884 357 A HA -0.043 4.277 4.320 0.000 0.000 0.219 357 A C 2.279 179.935 177.584 0.120 0.000 1.197 357 A CA 2.261 54.361 52.037 0.105 0.000 0.637 357 A CB -0.826 18.235 19.000 0.101 0.000 0.827 357 A HN 0.698 nan 8.150 nan 0.000 0.450 358 F N 0.721 120.683 119.950 0.020 0.000 2.025 358 F HA -0.224 4.303 4.527 0.000 0.000 0.297 358 F C 2.347 178.165 175.800 0.030 0.000 1.132 358 F CA 2.479 60.484 58.000 0.009 0.000 1.191 358 F CB -0.561 38.428 39.000 -0.018 0.000 0.963 358 F HN 0.391 nan 8.300 nan 0.000 0.481 359 E N 0.036 120.368 120.200 0.219 0.000 2.187 359 E HA -0.287 4.063 4.350 0.000 0.000 0.199 359 E C 2.231 178.839 176.600 0.013 0.000 1.004 359 E CA 0.927 57.405 56.400 0.131 0.000 0.813 359 E CB -0.437 29.385 29.700 0.203 0.000 0.736 359 E HN 0.551 nan 8.360 nan 0.000 0.468 360 A N 1.797 124.624 122.820 0.012 0.000 1.841 360 A HA -0.150 4.170 4.320 0.000 0.000 0.214 360 A C 1.611 179.164 177.584 -0.051 0.000 1.195 360 A CA 0.728 52.763 52.037 -0.004 0.000 0.611 360 A CB -0.445 18.564 19.000 0.015 0.000 0.835 360 A HN 0.141 nan 8.150 nan 0.000 0.443 364 Q N 1.293 121.089 119.800 -0.008 0.000 2.253 364 Q HA 0.380 4.720 4.340 0.000 0.000 0.210 364 Q C 0.308 176.335 176.000 0.044 0.000 0.907 364 Q CA 0.165 55.980 55.803 0.019 0.000 0.948 364 Q CB 0.104 28.850 28.738 0.014 0.000 1.033 364 Q HN 0.286 nan 8.270 nan 0.000 0.471 368 L N 0.943 122.409 121.223 0.405 0.000 1.978 368 L HA -0.243 4.097 4.340 0.000 0.000 0.218 368 L C 2.375 179.436 176.870 0.318 0.000 1.075 368 L CA 2.984 58.083 54.840 0.431 0.000 0.767 368 L CB -0.493 41.768 42.059 0.337 0.000 0.890 368 L HN 0.698 nan 8.230 nan 0.000 0.434 369 S N -0.550 115.344 115.700 0.324 0.000 2.377 369 S HA -0.330 4.140 4.470 0.000 0.000 0.224 369 S C 2.068 176.899 174.600 0.385 0.000 1.042 369 S CA 2.003 60.430 58.200 0.378 0.000 1.086 369 S CB -0.643 62.903 63.200 0.576 0.000 0.995 369 S HN 0.687 nan 8.310 nan 0.000 0.428 370 A N 1.409 124.452 122.820 0.371 0.000 1.842 370 A HA -0.105 4.215 4.320 0.000 0.000 0.217 370 A C 2.059 179.822 177.584 0.298 0.000 1.206 370 A CA 2.113 54.348 52.037 0.330 0.000 0.630 370 A CB -1.657 17.511 19.000 0.280 0.000 0.839 370 A HN 0.734 nan 8.150 nan 0.000 0.447 371 F N 0.534 120.570 119.950 0.143 0.000 2.111 371 F HA -0.246 4.281 4.527 0.000 0.000 0.300 371 F C 1.860 177.688 175.800 0.048 0.000 1.088 371 F CA 1.920 59.953 58.000 0.055 0.000 1.243 371 F CB -0.620 38.350 39.000 -0.050 0.000 0.996 371 F HN 0.232 nan 8.300 nan 0.000 0.483 372 L N -0.012 121.110 121.223 -0.167 0.000 1.970 372 L HA -0.202 4.138 4.340 0.000 0.000 0.212 372 L C 2.211 178.894 176.870 -0.312 0.000 1.071 372 L CA 2.148 56.783 54.840 -0.340 0.000 0.751 372 L CB -1.561 40.235 42.059 -0.438 0.000 0.889 372 L HN 0.158 nan 8.230 nan 0.000 0.432 373 F N -0.004 119.937 119.950 -0.015 0.000 2.163 373 F HA -0.122 4.405 4.527 0.000 0.000 0.297 373 F C 2.405 178.170 175.800 -0.058 0.000 1.094 373 F CA 1.162 59.146 58.000 -0.026 0.000 1.290 373 F CB -0.690 38.303 39.000 -0.012 0.000 1.017 373 F HN 0.215 nan 8.300 nan 0.000 0.483 374 N N 0.402 119.173 118.700 0.119 0.000 2.094 374 N HA -0.179 4.561 4.740 0.000 0.000 0.191 374 N C 1.978 177.448 175.510 -0.066 0.000 1.023 374 N CA 1.932 55.007 53.050 0.042 0.000 0.857 374 N CB -0.791 37.741 38.487 0.074 0.000 1.013 374 N HN 0.294 nan 8.380 nan 0.000 0.426 375 S N 0.304 115.889 115.700 -0.191 0.000 2.447 375 S HA 0.035 4.505 4.470 0.000 0.000 0.233 375 S C 1.321 175.717 174.600 -0.340 0.000 1.006 375 S CA 0.336 58.341 58.200 -0.324 0.000 0.957 375 S CB -0.186 62.661 63.200 -0.588 0.000 0.773 375 S HN 0.126 nan 8.310 nan 0.000 0.507 379 Q N 0.424 120.172 119.800 -0.087 0.000 2.373 379 Q HA 0.296 4.636 4.340 0.000 0.000 0.206 379 Q C -0.163 175.804 176.000 -0.055 0.000 0.942 379 Q CA 0.451 56.206 55.803 -0.079 0.000 0.953 379 Q CB 0.796 29.471 28.738 -0.105 0.000 1.022 379 Q HN 0.100 nan 8.270 nan 0.000 0.502 380 V N 0.121 120.009 119.914 -0.044 0.000 3.012 380 V HA 0.169 4.289 4.120 0.000 0.000 0.307 380 V C -1.538 174.541 176.094 -0.025 0.000 1.166 380 V CA -1.060 61.222 62.300 -0.030 0.000 0.974 380 V CB 2.427 34.238 31.823 -0.021 0.000 1.040 380 V HN -0.026 nan 8.190 nan 0.000 0.428 381 D N 2.416 122.804 120.400 -0.021 0.000 2.485 381 D HA 0.419 5.059 4.640 0.000 0.000 0.229 381 D C 1.008 177.297 176.300 -0.017 0.000 1.101 381 D CA -0.287 53.701 54.000 -0.019 0.000 0.906 381 D CB 0.865 41.653 40.800 -0.019 0.000 1.019 381 D HN 0.463 nan 8.370 nan 0.000 0.516 382 L N 2.084 123.296 121.223 -0.018 0.000 2.450 382 L HA -0.104 4.236 4.340 0.000 0.000 0.224 382 L C 2.142 179.001 176.870 -0.019 0.000 1.149 382 L CA 0.841 55.670 54.840 -0.018 0.000 0.816 382 L CB -0.521 41.525 42.059 -0.023 0.000 0.932 382 L HN 0.423 nan 8.230 nan 0.000 0.449 383 S N -2.611 113.079 115.700 -0.018 0.000 2.522 383 S HA -0.016 4.454 4.470 0.000 0.000 0.227 383 S C 0.951 175.543 174.600 -0.015 0.000 0.986 383 S CA -0.024 58.166 58.200 -0.016 0.000 0.929 383 S CB -0.346 62.845 63.200 -0.015 0.000 0.769 383 S HN 0.259 nan 8.310 nan 0.000 0.529 384 T N 4.434 118.979 114.554 -0.014 0.000 2.799 384 T HA 0.386 4.736 4.350 0.000 0.000 0.286 384 T C -1.855 172.837 174.700 -0.012 0.000 0.973 384 T CA -1.583 60.509 62.100 -0.013 0.000 1.035 384 T CB 1.791 70.651 68.868 -0.013 0.000 0.932 384 T HN 0.052 nan 8.240 nan 0.000 0.469 385 P HA -0.134 nan 4.420 nan 0.000 0.222 385 P C 0.974 178.268 177.300 -0.009 0.000 1.147 385 P CA 0.978 64.072 63.100 -0.010 0.000 0.790 385 P CB 0.366 32.061 31.700 -0.009 0.000 0.780 386 D N 0.127 120.521 120.400 -0.010 0.000 2.249 386 D HA -0.055 4.585 4.640 0.000 0.000 0.205 386 D C 2.046 178.339 176.300 -0.011 0.000 0.962 386 D CA 1.105 55.099 54.000 -0.010 0.000 0.860 386 D CB -0.378 40.416 40.800 -0.010 0.000 0.955 386 D HN 0.064 nan 8.370 nan 0.000 0.505 387 G N 0.965 109.757 108.800 -0.012 0.000 2.404 387 G HA2 -0.200 3.760 3.960 0.000 0.000 0.213 387 G HA3 -0.200 3.760 3.960 0.000 0.000 0.213 387 G C 1.836 176.731 174.900 -0.009 0.000 1.189 387 G CA 0.268 45.360 45.100 -0.013 0.000 0.796 387 G HN 0.222 nan 8.290 nan 0.000 0.532 388 R N 0.919 121.413 120.500 -0.009 0.000 2.096 388 R HA -0.104 4.236 4.340 0.000 0.000 0.240 388 R C 2.949 179.249 176.300 -0.000 0.000 1.139 388 R CA 1.308 57.405 56.100 -0.005 0.000 0.952 388 R CB -0.657 29.637 30.300 -0.009 0.000 0.854 388 R HN 0.330 nan 8.270 nan 0.000 0.436 389 A N 1.780 124.599 122.820 -0.003 0.000 1.873 389 A HA -0.286 4.034 4.320 0.000 0.000 0.218 389 A C 2.210 179.794 177.584 0.001 0.000 1.193 389 A CA 1.926 53.962 52.037 -0.001 0.000 0.629 389 A CB -0.552 18.446 19.000 -0.004 0.000 0.826 389 A HN 0.176 nan 8.150 nan 0.000 0.447 390 R N -0.366 120.132 120.500 -0.003 0.000 2.122 390 R HA -0.185 4.155 4.340 0.000 0.000 0.236 390 R C 1.973 178.274 176.300 0.002 0.000 1.129 390 R CA 2.119 58.215 56.100 -0.006 0.000 0.925 390 R CB -1.339 28.953 30.300 -0.014 0.000 0.850 390 R HN 0.465 nan 8.270 nan 0.000 0.431 391 L N 0.607 121.835 121.223 0.008 0.000 1.976 391 L HA -0.274 4.066 4.340 0.000 0.000 0.223 391 L C 2.288 179.185 176.870 0.044 0.000 1.081 391 L CA 2.941 57.799 54.840 0.029 0.000 0.784 391 L CB -1.429 40.656 42.059 0.043 0.000 0.896 391 L HN 0.557 nan 8.230 nan 0.000 0.438 392 S N -2.691 113.034 115.700 0.041 0.000 2.400 392 S HA -0.216 4.254 4.470 0.000 0.000 0.232 392 S C 1.835 176.453 174.600 0.030 0.000 1.025 392 S CA 1.626 59.852 58.200 0.043 0.000 0.993 392 S CB -1.371 61.846 63.200 0.028 0.000 0.808 392 S HN 0.622 nan 8.310 nan 0.000 0.478 393 T N 2.378 116.943 114.554 0.018 0.000 2.788 393 T HA 0.068 4.418 4.350 0.000 0.000 0.268 393 T C 1.497 176.206 174.700 0.015 0.000 1.044 393 T CA 1.447 63.554 62.100 0.012 0.000 1.139 393 T CB -0.358 68.513 68.868 0.005 0.000 0.867 393 T HN 0.249 nan 8.240 nan 0.000 0.454 394 L N 0.672 121.905 121.223 0.017 0.000 2.145 394 L HA 0.327 4.667 4.340 0.000 0.000 0.201 394 L C 2.768 179.656 176.870 0.030 0.000 1.075 394 L CA 1.182 56.035 54.840 0.022 0.000 0.773 394 L CB -1.351 40.712 42.059 0.007 0.000 0.936 394 L HN 0.157 nan 8.230 nan 0.000 0.451 395 A N 0.102 122.940 122.820 0.030 0.000 1.834 395 A HA -0.203 4.117 4.320 0.000 0.000 0.216 395 A C 2.295 179.883 177.584 0.007 0.000 1.203 395 A CA 1.956 54.001 52.037 0.012 0.000 0.621 395 A CB -1.108 17.947 19.000 0.092 0.000 0.841 395 A HN 0.312 nan 8.150 nan 0.000 0.446 396 L N -0.337 120.903 121.223 0.028 0.000 2.011 396 L HA -0.256 4.084 4.340 0.000 0.000 0.225 396 L C -0.174 176.699 176.870 0.004 0.000 1.084 396 L CA 2.450 57.302 54.840 0.019 0.000 0.791 396 L CB -1.931 40.140 42.059 0.020 0.000 0.898 396 L HN 0.259 nan 8.230 nan 0.000 0.440 397 P HA -0.220 nan 4.420 nan 0.000 0.218 397 P C 1.825 179.115 177.300 -0.015 0.000 1.154 397 P CA 1.623 64.722 63.100 -0.001 0.000 0.872 397 P CB 0.029 31.735 31.700 0.009 0.000 0.790 398 L N -1.563 119.645 121.223 -0.025 0.000 1.993 398 L HA -0.127 4.213 4.340 0.000 0.000 0.206 398 L C 2.520 179.354 176.870 -0.060 0.000 1.074 398 L CA 1.344 56.147 54.840 -0.062 0.000 0.746 398 L CB -1.062 40.936 42.059 -0.101 0.000 0.896 398 L HN -0.134 nan 8.230 nan 0.000 0.435 399 I N 0.348 120.887 120.570 -0.051 0.000 2.181 399 I HA -0.373 3.797 4.170 0.000 0.000 0.247 399 I C 2.727 178.836 176.117 -0.012 0.000 1.081 399 I CA 1.844 63.130 61.300 -0.024 0.000 1.340 399 I CB -0.537 37.470 38.000 0.010 0.000 1.036 399 I HN 0.428 nan 8.210 nan 0.000 0.417 400 S N 0.099 115.791 115.700 -0.013 0.000 2.474 400 S HA -0.195 4.275 4.470 0.000 0.000 0.235 400 S C 1.767 176.351 174.600 -0.026 0.000 0.997 400 S CA 0.783 58.975 58.200 -0.013 0.000 0.949 400 S CB -0.348 62.846 63.200 -0.011 0.000 0.766 400 S HN 0.558 nan 8.310 nan 0.000 0.517 401 Q N 0.571 120.349 119.800 -0.037 0.000 2.378 401 Q HA 0.193 4.533 4.340 0.000 0.000 0.205 401 Q C -0.148 175.817 176.000 -0.059 0.000 0.954 401 Q CA 0.233 56.005 55.803 -0.053 0.000 0.901 401 Q CB 0.044 28.746 28.738 -0.060 0.000 0.981 401 Q HN 0.400 nan 8.270 nan 0.000 0.483 402 V N 4.838 124.728 119.914 -0.041 0.000 2.421 402 V HA 0.069 4.189 4.120 0.000 0.000 0.271 402 V C -1.843 174.230 176.094 -0.035 0.000 1.031 402 V CA -1.008 61.271 62.300 -0.034 0.000 1.032 402 V CB -0.028 31.791 31.823 -0.006 0.000 1.009 402 V HN 0.136 nan 8.190 nan 0.000 0.477 403 P HA 0.407 nan 4.420 nan 0.000 0.276 403 P C 0.146 177.423 177.300 -0.037 0.000 1.244 403 P CA 0.216 63.285 63.100 -0.052 0.000 0.801 403 P CB 1.355 33.010 31.700 -0.076 0.000 1.006 404 G N 1.647 110.431 108.800 -0.027 0.000 2.897 404 G HA2 -0.158 3.802 3.960 0.000 0.000 0.436 404 G HA3 -0.158 3.802 3.960 0.000 0.000 0.436 404 G C 0.615 175.515 174.900 0.000 0.000 1.079 404 G CA -0.197 44.892 45.100 -0.018 0.000 1.090 404 G HN 0.506 nan 8.290 nan 0.000 0.480 405 E N 0.686 120.889 120.200 0.005 0.000 2.055 405 E HA -0.260 4.090 4.350 0.000 0.000 0.209 405 E C 2.689 179.312 176.600 0.038 0.000 1.036 405 E CA 2.209 58.620 56.400 0.019 0.000 0.849 405 E CB -0.275 29.435 29.700 0.016 0.000 0.767 405 E HN 0.647 nan 8.360 nan 0.000 0.461 406 T N 2.129 116.702 114.554 0.032 0.000 2.602 406 T HA -0.270 4.080 4.350 0.000 0.000 0.264 406 T C 1.791 176.544 174.700 0.088 0.000 1.085 406 T CA 1.633 63.761 62.100 0.046 0.000 1.164 406 T CB -0.510 68.368 68.868 0.017 0.000 0.860 406 T HN 0.148 nan 8.240 nan 0.000 0.442 407 L N 0.398 121.664 121.223 0.072 0.000 1.976 407 L HA -0.131 4.209 4.340 0.000 0.000 0.209 407 L C 2.926 179.896 176.870 0.168 0.000 1.071 407 L CA 1.763 56.678 54.840 0.126 0.000 0.746 407 L CB -0.465 41.638 42.059 0.074 0.000 0.890 407 L HN 0.249 nan 8.230 nan 0.000 0.432 408 R N 0.119 120.677 120.500 0.096 0.000 2.136 408 R HA -0.262 4.078 4.340 0.000 0.000 0.242 408 R C 2.271 178.627 176.300 0.093 0.000 1.131 408 R CA 2.452 58.599 56.100 0.078 0.000 0.937 408 R CB -0.517 29.808 30.300 0.040 0.000 0.863 408 R HN 0.423 nan 8.270 nan 0.000 0.435 409 I N -0.337 120.287 120.570 0.091 0.000 2.151 409 I HA -0.362 3.808 4.170 0.000 0.000 0.243 409 I C 2.351 178.537 176.117 0.114 0.000 1.080 409 I CA 1.717 63.067 61.300 0.085 0.000 1.339 409 I CB -0.555 37.492 38.000 0.079 0.000 1.039 409 I HN 0.323 nan 8.210 nan 0.000 0.409 410 Y N 1.649 121.975 120.300 0.044 0.000 2.097 410 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 410 Y C 2.372 178.326 175.900 0.090 0.000 1.152 410 Y CA 1.665 59.799 58.100 0.056 0.000 1.136 410 Y CB -0.441 38.055 38.460 0.060 0.000 0.975 410 Y HN 0.010 nan 8.280 nan 0.000 0.498 411 L N -0.107 121.159 121.223 0.071 0.000 2.079 411 L HA -0.258 4.082 4.340 0.000 0.000 0.210 411 L C 2.621 179.535 176.870 0.072 0.000 1.081 411 L CA 1.561 56.456 54.840 0.092 0.000 0.752 411 L CB -0.559 41.613 42.059 0.189 0.000 0.896 411 L HN 0.226 nan 8.230 nan 0.000 0.433 412 R N -0.561 119.962 120.500 0.039 0.000 2.091 412 R HA -0.184 4.156 4.340 0.000 0.000 0.238 412 R C 2.310 178.577 176.300 -0.056 0.000 1.136 412 R CA 1.116 57.229 56.100 0.023 0.000 0.959 412 R CB -0.383 29.929 30.300 0.019 0.000 0.856 412 R HN 0.451 nan 8.270 nan 0.000 0.437 413 Q N 0.688 120.417 119.800 -0.118 0.000 2.045 413 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 413 Q C 2.043 177.889 176.000 -0.258 0.000 0.991 413 Q CA 1.492 57.194 55.803 -0.168 0.000 0.851 413 Q CB -0.083 28.543 28.738 -0.187 0.000 0.911 413 Q HN 0.336 nan 8.270 nan 0.000 0.418 414 E N 0.634 120.586 120.200 -0.413 0.000 2.049 414 E HA -0.209 4.141 4.350 0.000 0.000 0.198 414 E C 2.126 178.346 176.600 -0.634 0.000 1.007 414 E CA 0.843 56.889 56.400 -0.590 0.000 0.809 414 E CB -0.568 28.647 29.700 -0.808 0.000 0.749 414 E HN 0.208 nan 8.360 nan 0.000 0.450 415 L N 0.960 121.898 121.223 -0.475 0.000 2.013 415 L HA -0.108 4.232 4.340 0.000 0.000 0.212 415 L C 2.224 179.001 176.870 -0.154 0.000 1.073 415 L CA 2.544 57.255 54.840 -0.214 0.000 0.753 415 L CB -1.123 41.025 42.059 0.148 0.000 0.890 415 L HN 0.158 nan 8.230 nan 0.000 0.432 416 G N -0.709 108.016 108.800 -0.125 0.000 2.446 416 G HA2 -0.400 3.560 3.960 0.000 0.000 0.217 416 G HA3 -0.400 3.560 3.960 0.000 0.000 0.217 416 G C 1.520 176.352 174.900 -0.113 0.000 1.168 416 G CA 0.948 45.994 45.100 -0.091 0.000 0.771 416 G HN 0.540 nan 8.290 nan 0.000 0.551 417 N N 0.828 119.430 118.700 -0.163 0.000 2.084 417 N HA -0.094 4.646 4.740 0.000 0.000 0.190 417 N C 2.007 177.419 175.510 -0.163 0.000 1.030 417 N CA 1.157 54.113 53.050 -0.158 0.000 0.849 417 N CB -0.214 38.159 38.487 -0.189 0.000 1.012 417 N HN 0.052 nan 8.380 nan 0.000 0.423 418 K N 0.290 120.549 120.400 -0.234 0.000 2.360 418 K HA -0.002 4.318 4.320 0.000 0.000 0.201 418 K C 1.436 177.972 176.600 -0.107 0.000 1.046 418 K CA 0.432 56.603 56.287 -0.194 0.000 0.945 418 K CB -0.197 32.134 32.500 -0.282 0.000 0.750 418 K HN 0.378 nan 8.250 nan 0.000 0.464 419 L N 0.055 121.223 121.223 -0.091 0.000 2.592 419 L HA 0.134 4.474 4.340 0.000 0.000 0.227 419 L C 0.547 177.388 176.870 -0.049 0.000 1.127 419 L CA -0.039 54.769 54.840 -0.053 0.000 0.884 419 L CB -0.211 41.825 42.059 -0.039 0.000 1.065 419 L HN 0.209 nan 8.230 nan 0.000 0.457 420 G N 1.611 110.375 108.800 -0.060 0.000 2.372 420 G HA2 -0.297 3.663 3.960 0.000 0.000 0.290 420 G HA3 -0.297 3.663 3.960 0.000 0.000 0.290 420 G C 0.096 174.972 174.900 -0.039 0.000 0.965 420 G CA 0.404 45.475 45.100 -0.048 0.000 1.263 420 G HN 0.325 nan 8.290 nan 0.000 0.498 421 I N -0.004 120.540 120.570 -0.043 0.000 3.813 421 I HA 0.430 4.600 4.170 0.000 0.000 0.323 421 I C 0.592 176.690 176.117 -0.032 0.000 1.536 421 I CA -0.303 60.977 61.300 -0.033 0.000 1.083 421 I CB 0.053 38.034 38.000 -0.031 0.000 1.265 421 I HN 0.326 nan 8.210 nan 0.000 0.507 422 L N 0.000 121.202 121.223 -0.035 0.000 2.949 422 L HA 0.000 4.340 4.340 0.000 0.000 0.249 422 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 422 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 422 L HN 0.000 nan 8.230 nan 0.000 0.502