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 2nos_1_A DATA FIRST_RESID 115 DATA SEQUENCE NPKSLTRGPR DKPTPLEELL PHAIEFINQY YGSFKEAKIE EHLARLEAVT DATA SEQUENCE KEIETTGTYQ LTLDELIFAT KMAWRNAPRC IGRIQWSNLQ VFDARNCSTA DATA SEQUENCE QEMFQHICRH ILYATNNGNI RSAITVFPQR SDGKHDFRLW NSQLIRYAGY DATA SEQUENCE QMPDGTIRGD AATLEFTQLC IDLGWKPRYG RFDVLPLVLQ ADGQDPEVFE DATA SEQUENCE IPPDLVLEVT MXXXXXXXXX ELGLKWYALP AVANMLLEVG GLEFPACPFN DATA SEQUENCE GWYMGTEIGV RDFCDTQXXX XXXXXXXXXX XXXXXXXXXX XDRAVTEINV DATA SEQUENCE AVLHSFQKQN VTIMDHHTAS ESFMKHMQNE XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXVLSPFYY YQIEPWKTHI WQNEHHHH 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 N HA 0.000 nan 4.740 nan 0.000 0.220 115 N C 0.000 175.511 175.510 0.002 0.000 1.280 115 N CA 0.000 53.052 53.050 0.003 0.000 0.885 115 N CB 0.000 38.487 38.487 0.000 0.000 1.341 116 P HA 0.113 nan 4.420 nan 0.000 0.267 116 P C -0.637 176.670 177.300 0.012 0.000 1.209 116 P CA 0.219 63.325 63.100 0.009 0.000 0.763 116 P CB 1.116 32.826 31.700 0.017 0.000 0.816 117 K N 1.662 122.066 120.400 0.007 0.000 2.087 117 K HA 0.221 4.541 4.320 0.000 0.000 0.255 117 K C -0.219 176.414 176.600 0.057 0.000 0.988 117 K CA -0.484 55.814 56.287 0.018 0.000 0.915 117 K CB 1.293 33.787 32.500 -0.009 0.000 1.043 117 K HN 0.371 nan 8.250 nan 0.000 0.457 118 S N 2.362 118.109 115.700 0.078 0.000 2.549 118 S HA 0.122 4.593 4.470 0.000 0.000 0.283 118 S C 1.062 175.808 174.600 0.242 0.000 1.320 118 S CA -0.581 57.691 58.200 0.120 0.000 1.058 118 S CB -0.064 63.186 63.200 0.082 0.000 0.882 118 S HN 0.583 nan 8.310 nan 0.000 0.498 119 L N 4.017 125.409 121.223 0.283 0.000 2.591 119 L HA 0.154 4.494 4.340 0.000 0.000 0.228 119 L C 0.584 177.818 176.870 0.606 0.000 1.133 119 L CA 0.159 55.277 54.840 0.464 0.000 0.880 119 L CB -0.145 42.178 42.059 0.440 0.000 1.033 119 L HN 0.566 nan 8.230 nan 0.000 0.450 120 T N -0.137 114.658 114.554 0.403 0.000 2.823 120 T HA 0.452 4.802 4.350 0.000 0.000 0.279 120 T C -0.422 174.338 174.700 0.100 0.000 0.998 120 T CA -0.461 61.812 62.100 0.289 0.000 0.994 120 T CB 2.197 71.156 68.868 0.152 0.000 0.960 120 T HN -0.065 nan 8.240 nan 0.000 0.448 121 R N 1.757 122.267 120.500 0.017 0.000 2.371 121 R HA 0.606 4.946 4.340 0.000 0.000 0.312 121 R C 0.340 176.590 176.300 -0.083 0.000 0.980 121 R CA -0.394 55.593 56.100 -0.188 0.000 0.867 121 R CB 0.388 30.441 30.300 -0.411 0.000 1.163 121 R HN 0.809 nan 8.270 nan 0.000 0.492 122 G N 3.284 112.034 108.800 -0.083 0.000 2.535 122 G HA2 0.396 4.356 3.960 0.000 0.000 0.282 122 G HA3 0.396 4.356 3.960 0.000 0.000 0.282 122 G C -2.084 172.776 174.900 -0.067 0.000 1.350 122 G CA -1.107 43.953 45.100 -0.067 0.000 1.039 122 G HN 0.500 nan 8.290 nan 0.000 0.509 123 P HA 0.392 nan 4.420 nan 0.000 0.274 123 P C -0.358 176.916 177.300 -0.043 0.000 1.256 123 P CA -0.236 62.834 63.100 -0.050 0.000 0.795 123 P CB 0.714 32.382 31.700 -0.054 0.000 1.038 124 R N 0.614 121.095 120.500 -0.031 0.000 2.836 124 R HA 0.315 4.655 4.340 0.000 0.000 0.269 124 R C -0.436 175.856 176.300 -0.013 0.000 1.010 124 R CA -0.546 55.539 56.100 -0.024 0.000 0.930 124 R CB 1.500 31.785 30.300 -0.024 0.000 1.218 124 R HN 0.507 nan 8.270 nan 0.000 0.473 125 D N 0.197 120.592 120.400 -0.008 0.000 2.527 125 D HA 0.067 4.708 4.640 0.000 0.000 0.224 125 D C -0.442 175.864 176.300 0.010 0.000 1.217 125 D CA -0.144 53.856 54.000 0.000 0.000 0.819 125 D CB 0.546 41.342 40.800 -0.007 0.000 1.061 125 D HN 0.505 nan 8.370 nan 0.000 0.515 126 K N -0.460 119.944 120.400 0.007 0.000 2.562 126 K HA 0.564 4.884 4.320 0.000 0.000 0.267 126 K C -3.419 173.183 176.600 0.004 0.000 0.938 126 K CA -1.662 54.630 56.287 0.009 0.000 0.840 126 K CB 1.514 34.018 32.500 0.006 0.000 1.390 126 K HN -0.362 nan 8.250 nan 0.000 0.428 127 P HA 0.001 nan 4.420 nan 0.000 0.268 127 P C -0.674 176.628 177.300 0.003 0.000 1.208 127 P CA 0.026 63.125 63.100 -0.001 0.000 0.777 127 P CB 0.372 32.072 31.700 -0.000 0.000 0.875 128 T N 4.854 119.409 114.554 0.003 0.000 2.853 128 T HA 0.153 4.503 4.350 0.000 0.000 0.298 128 T C -1.902 172.817 174.700 0.030 0.000 0.978 128 T CA -0.628 61.482 62.100 0.016 0.000 1.152 128 T CB -0.468 68.413 68.868 0.022 0.000 0.914 128 T HN 0.375 nan 8.240 nan 0.000 0.539 129 P HA 0.108 nan 4.420 nan 0.000 0.268 129 P C 1.028 178.352 177.300 0.040 0.000 1.205 129 P CA -0.264 62.854 63.100 0.030 0.000 0.771 129 P CB 0.770 32.484 31.700 0.023 0.000 0.858 130 L N 1.864 123.107 121.223 0.034 0.000 2.042 130 L HA -0.209 4.131 4.340 0.000 0.000 0.210 130 L C 2.374 179.261 176.870 0.027 0.000 1.076 130 L CA 1.753 56.614 54.840 0.035 0.000 0.749 130 L CB -1.127 40.947 42.059 0.024 0.000 0.893 130 L HN 0.464 nan 8.230 nan 0.000 0.432 131 E N 0.692 120.902 120.200 0.017 0.000 2.409 131 E HA -0.262 4.088 4.350 0.000 0.000 0.198 131 E C 1.594 178.197 176.600 0.003 0.000 1.024 131 E CA 1.233 57.636 56.400 0.005 0.000 0.861 131 E CB -0.169 29.531 29.700 0.001 0.000 0.788 131 E HN 0.701 nan 8.360 nan 0.000 0.521 132 E N -0.050 120.170 120.200 0.032 0.000 2.244 132 E HA -0.005 4.345 4.350 0.000 0.000 0.196 132 E C 1.953 178.636 176.600 0.138 0.000 0.939 132 E CA -0.101 56.337 56.400 0.063 0.000 0.884 132 E CB 0.145 29.898 29.700 0.087 0.000 0.850 132 E HN 0.166 nan 8.360 nan 0.000 0.481 133 L N 1.271 122.574 121.223 0.133 0.000 2.023 133 L HA -0.035 4.305 4.340 0.000 0.000 0.205 133 L C 2.107 179.058 176.870 0.136 0.000 1.073 133 L CA 1.374 56.326 54.840 0.186 0.000 0.745 133 L CB -0.613 41.541 42.059 0.159 0.000 0.900 133 L HN 0.233 nan 8.230 nan 0.000 0.435 134 L N -0.253 121.000 121.223 0.050 0.000 1.997 134 L HA -0.251 4.089 4.340 0.000 0.000 0.216 134 L C -0.089 176.772 176.870 -0.014 0.000 1.074 134 L CA 2.098 56.936 54.840 -0.003 0.000 0.763 134 L CB -1.653 40.396 42.059 -0.017 0.000 0.890 134 L HN 0.259 nan 8.230 nan 0.000 0.434 135 P HA -0.171 nan 4.420 nan 0.000 0.215 135 P C 1.327 178.575 177.300 -0.088 0.000 1.153 135 P CA 1.407 64.435 63.100 -0.120 0.000 0.853 135 P CB -0.131 31.424 31.700 -0.241 0.000 0.788 136 H N -0.900 118.216 119.070 0.077 0.000 2.357 136 H HA 0.064 4.621 4.556 0.000 0.000 0.301 136 H C 1.980 177.412 175.328 0.173 0.000 1.082 136 H CA 1.579 57.698 56.048 0.118 0.000 1.342 136 H CB -0.911 28.919 29.762 0.113 0.000 1.389 136 H HN 0.052 nan 8.280 nan 0.000 0.511 137 A N 1.250 124.221 122.820 0.251 0.000 1.902 137 A HA -0.114 4.206 4.320 0.000 0.000 0.217 137 A C 2.662 180.341 177.584 0.159 0.000 1.181 137 A CA 1.244 53.377 52.037 0.161 0.000 0.623 137 A CB -0.807 18.031 19.000 -0.269 0.000 0.818 137 A HN 0.283 nan 8.150 nan 0.000 0.443 138 I N -0.674 119.951 120.570 0.092 0.000 2.226 138 I HA -0.233 3.937 4.170 0.000 0.000 0.245 138 I C 2.561 178.775 176.117 0.160 0.000 1.100 138 I CA 1.790 63.151 61.300 0.101 0.000 1.374 138 I CB -0.289 37.739 38.000 0.047 0.000 1.057 138 I HN 0.382 nan 8.210 nan 0.000 0.413 139 E N 1.240 121.543 120.200 0.171 0.000 2.106 139 E HA -0.253 4.097 4.350 0.000 0.000 0.192 139 E C 1.973 178.718 176.600 0.242 0.000 0.984 139 E CA 1.389 57.899 56.400 0.184 0.000 0.806 139 E CB -0.392 29.412 29.700 0.174 0.000 0.750 139 E HN 0.409 nan 8.360 nan 0.000 0.458 140 F N 0.808 120.867 119.950 0.182 0.000 2.075 140 F HA -0.067 4.460 4.527 0.000 0.000 0.297 140 F C 1.972 177.912 175.800 0.234 0.000 1.113 140 F CA 1.542 59.672 58.000 0.216 0.000 1.218 140 F CB -0.518 38.625 39.000 0.237 0.000 0.984 140 F HN 0.037 nan 8.300 nan 0.000 0.472 141 I N 0.708 121.289 120.570 0.018 0.000 2.248 141 I HA -0.388 3.783 4.170 0.000 0.000 0.248 141 I C 2.542 178.640 176.117 -0.031 0.000 1.107 141 I CA 1.867 63.162 61.300 -0.008 0.000 1.373 141 I CB -0.782 37.347 38.000 0.214 0.000 1.055 141 I HN 0.404 nan 8.210 nan 0.000 0.418 142 N N 0.785 119.513 118.700 0.046 0.000 2.106 142 N HA -0.278 4.462 4.740 0.000 0.000 0.188 142 N C 2.005 177.471 175.510 -0.075 0.000 1.029 142 N CA 1.454 54.516 53.050 0.018 0.000 0.848 142 N CB -0.046 38.533 38.487 0.154 0.000 1.007 142 N HN 0.443 nan 8.380 nan 0.000 0.423 143 Q N -0.635 119.143 119.800 -0.037 0.000 2.124 143 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 143 Q C 1.942 177.826 176.000 -0.192 0.000 0.977 143 Q CA 1.331 57.126 55.803 -0.013 0.000 0.850 143 Q CB -0.218 28.605 28.738 0.143 0.000 0.901 143 Q HN 0.503 nan 8.270 nan 0.000 0.429 144 Y N -0.065 119.885 120.300 -0.584 0.000 2.089 144 Y HA -0.263 4.287 4.550 0.000 0.000 0.282 144 Y C 1.474 176.830 175.900 -0.907 0.000 1.139 144 Y CA 1.899 59.342 58.100 -1.095 0.000 1.123 144 Y CB -0.631 37.145 38.460 -1.140 0.000 0.980 144 Y HN 0.163 nan 8.280 nan 0.000 0.493 145 Y N 0.020 119.968 120.300 -0.587 0.000 2.509 145 Y HA 0.020 4.570 4.550 0.000 0.000 0.293 145 Y C 2.561 178.280 175.900 -0.302 0.000 1.133 145 Y CA 0.981 58.839 58.100 -0.403 0.000 1.283 145 Y CB -0.768 37.373 38.460 -0.531 0.000 1.001 145 Y HN 0.251 nan 8.280 nan 0.000 0.555 146 G N -0.822 107.832 108.800 -0.245 0.000 2.443 146 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 146 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 146 G C 1.757 176.501 174.900 -0.260 0.000 1.131 146 G CA 1.000 46.007 45.100 -0.155 0.000 0.775 146 G HN 0.458 nan 8.290 nan 0.000 0.547 147 S N -0.157 115.201 115.700 -0.569 0.000 2.584 147 S HA 0.131 4.601 4.470 0.000 0.000 0.240 147 S C 0.317 174.471 174.600 -0.742 0.000 0.975 147 S CA 0.111 57.889 58.200 -0.703 0.000 0.949 147 S CB -0.383 62.197 63.200 -1.034 0.000 0.761 147 S HN 0.136 nan 8.310 nan 0.000 0.536 148 F N 2.614 122.434 119.950 -0.217 0.000 2.550 148 F HA 0.458 4.985 4.527 0.000 0.000 0.348 148 F C 1.179 176.932 175.800 -0.077 0.000 1.219 148 F CA -1.860 56.056 58.000 -0.140 0.000 1.203 148 F CB 0.638 39.549 39.000 -0.149 0.000 1.436 148 F HN -0.058 nan 8.300 nan 0.000 0.541 149 K N 0.890 121.326 120.400 0.060 0.000 1.988 149 K HA -0.305 4.015 4.320 0.000 0.000 0.231 149 K C 0.706 177.345 176.600 0.065 0.000 1.044 149 K CA 2.634 58.947 56.287 0.044 0.000 1.013 149 K CB -0.447 32.066 32.500 0.022 0.000 0.736 149 K HN 0.532 nan 8.250 nan 0.000 0.446 150 E N 0.666 120.901 120.200 0.057 0.000 2.476 150 E HA 0.358 4.708 4.350 0.000 0.000 0.196 150 E C -0.089 176.537 176.600 0.043 0.000 1.029 150 E CA -0.050 56.377 56.400 0.045 0.000 0.896 150 E CB 0.700 30.415 29.700 0.025 0.000 1.012 150 E HN 0.463 nan 8.360 nan 0.000 0.475 151 A N 1.821 124.681 122.820 0.067 0.000 2.306 151 A HA 0.525 4.845 4.320 0.000 0.000 0.314 151 A C -0.011 177.582 177.584 0.015 0.000 1.164 151 A CA -0.704 51.347 52.037 0.024 0.000 0.822 151 A CB 0.338 19.345 19.000 0.013 0.000 1.130 151 A HN 0.140 nan 8.150 nan 0.000 0.496 152 K N 1.591 121.963 120.400 -0.045 0.000 3.161 152 K HA -0.129 4.192 4.320 0.000 0.000 0.270 152 K C 0.523 177.108 176.600 -0.024 0.000 1.115 152 K CA 0.491 56.752 56.287 -0.043 0.000 0.789 152 K CB -1.762 30.712 32.500 -0.044 0.000 1.256 152 K HN 0.684 nan 8.250 nan 0.000 0.492 153 I N 0.943 121.501 120.570 -0.020 0.000 2.252 153 I HA -0.195 3.975 4.170 0.000 0.000 0.245 153 I C 2.184 178.247 176.117 -0.089 0.000 1.102 153 I CA 1.521 62.804 61.300 -0.029 0.000 1.385 153 I CB -0.329 37.656 38.000 -0.025 0.000 1.064 153 I HN 0.350 nan 8.210 nan 0.000 0.414 154 E N 0.292 120.443 120.200 -0.082 0.000 2.208 154 E HA -0.172 4.179 4.350 0.000 0.000 0.193 154 E C 1.919 178.453 176.600 -0.111 0.000 0.988 154 E CA 0.625 56.972 56.400 -0.089 0.000 0.828 154 E CB 0.081 29.744 29.700 -0.062 0.000 0.763 154 E HN 0.484 nan 8.360 nan 0.000 0.478 155 E N 0.287 120.412 120.200 -0.125 0.000 2.072 155 E HA -0.186 4.165 4.350 0.000 0.000 0.190 155 E C 1.976 178.344 176.600 -0.386 0.000 0.982 155 E CA 0.865 57.183 56.400 -0.137 0.000 0.803 155 E CB -0.408 29.276 29.700 -0.025 0.000 0.755 155 E HN 0.523 nan 8.360 nan 0.000 0.453 156 H N 0.958 119.538 119.070 -0.816 0.000 2.319 156 H HA -0.038 4.518 4.556 0.000 0.000 0.299 156 H C 2.307 177.338 175.328 -0.495 0.000 1.092 156 H CA 1.044 56.399 56.048 -1.156 0.000 1.302 156 H CB 0.090 29.416 29.762 -0.726 0.000 1.373 156 H HN 0.030 nan 8.280 nan 0.000 0.497 157 L N 0.187 121.245 121.223 -0.275 0.000 2.093 157 L HA -0.111 4.230 4.340 0.000 0.000 0.208 157 L C 3.018 179.812 176.870 -0.126 0.000 1.085 157 L CA 0.752 55.453 54.840 -0.230 0.000 0.755 157 L CB -0.426 41.515 42.059 -0.196 0.000 0.904 157 L HN 0.388 nan 8.230 nan 0.000 0.435 158 A N 0.130 122.887 122.820 -0.105 0.000 1.933 158 A HA -0.240 4.080 4.320 0.000 0.000 0.218 158 A C 2.351 179.928 177.584 -0.012 0.000 1.175 158 A CA 1.733 53.740 52.037 -0.050 0.000 0.628 158 A CB -0.423 18.556 19.000 -0.035 0.000 0.814 158 A HN 0.265 nan 8.150 nan 0.000 0.444 159 R N 0.032 120.532 120.500 -0.000 0.000 2.075 159 R HA 0.053 4.394 4.340 0.000 0.000 0.232 159 R C 1.881 178.225 176.300 0.073 0.000 1.126 159 R CA 1.429 57.584 56.100 0.092 0.000 0.963 159 R CB -0.858 29.583 30.300 0.236 0.000 0.858 159 R HN 0.512 nan 8.270 nan 0.000 0.435 160 L N 0.190 121.439 121.223 0.044 0.000 2.046 160 L HA -0.154 4.187 4.340 0.000 0.000 0.208 160 L C 2.539 179.399 176.870 -0.017 0.000 1.077 160 L CA 1.967 56.817 54.840 0.016 0.000 0.747 160 L CB -0.529 41.513 42.059 -0.028 0.000 0.896 160 L HN 0.400 nan 8.230 nan 0.000 0.432 161 E N 0.091 120.276 120.200 -0.025 0.000 2.077 161 E HA -0.244 4.107 4.350 0.000 0.000 0.193 161 E C 2.187 178.783 176.600 -0.007 0.000 0.989 161 E CA 1.200 57.586 56.400 -0.023 0.000 0.800 161 E CB 0.029 29.712 29.700 -0.027 0.000 0.746 161 E HN 0.471 nan 8.360 nan 0.000 0.452 162 A N 0.417 123.242 122.820 0.009 0.000 1.873 162 A HA -0.115 4.206 4.320 0.000 0.000 0.215 162 A C 2.401 180.002 177.584 0.028 0.000 1.186 162 A CA 1.283 53.336 52.037 0.027 0.000 0.616 162 A CB -0.654 18.374 19.000 0.047 0.000 0.823 162 A HN 0.218 nan 8.150 nan 0.000 0.442 163 V N -0.132 119.789 119.914 0.012 0.000 2.343 163 V HA -0.235 3.885 4.120 0.000 0.000 0.247 163 V C 2.768 178.812 176.094 -0.082 0.000 1.051 163 V CA 2.523 64.793 62.300 -0.050 0.000 1.036 163 V CB -1.157 30.566 31.823 -0.166 0.000 0.654 163 V HN 0.619 nan 8.190 nan 0.000 0.451 164 T N -0.823 113.693 114.554 -0.064 0.000 2.777 164 T HA -0.227 4.123 4.350 0.000 0.000 0.266 164 T C 1.978 176.669 174.700 -0.015 0.000 1.040 164 T CA 1.684 63.755 62.100 -0.048 0.000 1.141 164 T CB -0.180 68.665 68.868 -0.039 0.000 0.868 164 T HN 0.388 nan 8.240 nan 0.000 0.444 165 K N 0.783 121.181 120.400 -0.003 0.000 2.097 165 K HA -0.106 4.215 4.320 0.000 0.000 0.206 165 K C 2.381 178.996 176.600 0.025 0.000 1.049 165 K CA 1.283 57.576 56.287 0.010 0.000 0.933 165 K CB -0.016 32.491 32.500 0.012 0.000 0.717 165 K HN 0.364 nan 8.250 nan 0.000 0.442 166 E N 0.260 120.484 120.200 0.040 0.000 2.077 166 E HA -0.166 4.184 4.350 0.000 0.000 0.193 166 E C 1.942 178.589 176.600 0.079 0.000 0.989 166 E CA 1.179 57.622 56.400 0.071 0.000 0.800 166 E CB 0.012 29.783 29.700 0.120 0.000 0.746 166 E HN 0.320 nan 8.360 nan 0.000 0.452 167 I N 0.870 121.482 120.570 0.069 0.000 2.315 167 I HA -0.231 3.939 4.170 0.000 0.000 0.248 167 I C 2.036 178.180 176.117 0.046 0.000 1.117 167 I CA 1.097 62.442 61.300 0.075 0.000 1.404 167 I CB -0.184 37.842 38.000 0.045 0.000 1.071 167 I HN 0.105 nan 8.210 nan 0.000 0.419 168 E N 0.220 120.437 120.200 0.028 0.000 2.152 168 E HA -0.155 4.195 4.350 0.000 0.000 0.192 168 E C 2.160 178.773 176.600 0.021 0.000 0.983 168 E CA 1.817 58.229 56.400 0.020 0.000 0.818 168 E CB -0.007 29.700 29.700 0.010 0.000 0.758 168 E HN 0.589 nan 8.360 nan 0.000 0.467 169 T N -1.858 112.711 114.554 0.026 0.000 3.031 169 T HA -0.043 4.307 4.350 0.000 0.000 0.254 169 T C 2.074 176.789 174.700 0.025 0.000 1.060 169 T CA 1.212 63.326 62.100 0.023 0.000 1.135 169 T CB -0.056 68.826 68.868 0.023 0.000 0.896 169 T HN 0.156 nan 8.240 nan 0.000 0.472 170 T N -2.837 111.738 114.554 0.035 0.000 3.010 170 T HA 0.533 4.883 4.350 0.000 0.000 0.257 170 T C 1.878 176.597 174.700 0.032 0.000 1.020 170 T CA 0.679 62.798 62.100 0.031 0.000 0.938 170 T CB 0.048 68.938 68.868 0.036 0.000 1.049 170 T HN 0.888 nan 8.240 nan 0.000 0.522 171 G N 0.208 109.033 108.800 0.041 0.000 2.199 171 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 171 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 171 G C 0.225 175.164 174.900 0.064 0.000 0.982 171 G CA 0.582 45.707 45.100 0.042 0.000 0.632 171 G HN 1.007 nan 8.290 nan 0.000 0.529 172 T N -1.413 113.194 114.554 0.088 0.000 2.626 172 T HA 0.691 5.041 4.350 0.000 0.000 0.299 172 T C -1.713 173.128 174.700 0.234 0.000 1.181 172 T CA 0.477 62.657 62.100 0.132 0.000 1.053 172 T CB 1.308 70.186 68.868 0.017 0.000 1.566 172 T HN 1.624 nan 8.240 nan 0.000 0.486 173 Y N -0.325 119.980 120.300 0.009 0.000 2.624 173 Y HA 0.778 5.328 4.550 0.000 0.000 0.334 173 Y C -1.419 174.498 175.900 0.028 0.000 1.155 173 Y CA -1.201 56.915 58.100 0.028 0.000 1.046 173 Y CB 0.936 39.427 38.460 0.052 0.000 1.316 173 Y HN 0.382 nan 8.280 nan 0.000 0.457 174 Q N 2.890 122.699 119.800 0.016 0.000 2.256 174 Q HA 0.496 4.836 4.340 0.000 0.000 0.257 174 Q C -0.629 175.387 176.000 0.026 0.000 0.936 174 Q CA -0.733 55.038 55.803 -0.053 0.000 0.903 174 Q CB 2.695 31.442 28.738 0.016 0.000 1.263 174 Q HN 0.870 nan 8.270 nan 0.000 0.440 175 L N 1.332 122.543 121.223 -0.020 0.000 2.453 175 L HA 0.291 4.631 4.340 0.000 0.000 0.261 175 L C 1.110 178.013 176.870 0.055 0.000 1.179 175 L CA -0.332 54.550 54.840 0.071 0.000 0.813 175 L CB 0.515 42.596 42.059 0.037 0.000 1.110 175 L HN 0.679 nan 8.230 nan 0.000 0.466 176 T N -1.853 112.726 114.554 0.042 0.000 2.847 176 T HA 0.164 4.514 4.350 0.000 0.000 0.279 176 T C 1.150 175.848 174.700 -0.004 0.000 0.984 176 T CA -0.787 61.322 62.100 0.015 0.000 0.988 176 T CB 1.145 70.013 68.868 -0.001 0.000 1.040 176 T HN 0.532 nan 8.240 nan 0.000 0.528 177 L N 0.040 121.261 121.223 -0.002 0.000 2.042 177 L HA -0.128 4.213 4.340 0.000 0.000 0.210 177 L C 2.149 179.024 176.870 0.008 0.000 1.076 177 L CA 1.990 56.822 54.840 -0.014 0.000 0.749 177 L CB -0.607 41.443 42.059 -0.016 0.000 0.893 177 L HN 0.801 nan 8.230 nan 0.000 0.432 178 D N -0.446 119.973 120.400 0.032 0.000 2.144 178 D HA -0.198 4.443 4.640 0.000 0.000 0.200 178 D C 1.880 178.246 176.300 0.110 0.000 0.978 178 D CA 1.169 55.229 54.000 0.101 0.000 0.833 178 D CB 0.237 41.135 40.800 0.164 0.000 0.961 178 D HN 0.510 nan 8.370 nan 0.000 0.470 179 E N 0.378 120.519 120.200 -0.098 0.000 2.072 179 E HA -0.164 4.186 4.350 0.000 0.000 0.191 179 E C 2.112 178.854 176.600 0.236 0.000 0.985 179 E CA 0.337 56.682 56.400 -0.091 0.000 0.801 179 E CB 0.009 29.653 29.700 -0.093 0.000 0.750 179 E HN 0.097 nan 8.360 nan 0.000 0.452 180 L N 1.158 122.421 121.223 0.066 0.000 2.017 180 L HA -0.167 4.173 4.340 0.000 0.000 0.208 180 L C 2.041 178.910 176.870 -0.002 0.000 1.073 180 L CA 1.569 56.384 54.840 -0.042 0.000 0.745 180 L CB -0.262 41.719 42.059 -0.131 0.000 0.894 180 L HN 0.125 nan 8.230 nan 0.000 0.432 181 I N -1.204 119.399 120.570 0.055 0.000 2.163 181 I HA -0.331 3.839 4.170 0.000 0.000 0.243 181 I C 2.402 178.628 176.117 0.182 0.000 1.085 181 I CA 1.737 63.084 61.300 0.079 0.000 1.347 181 I CB -0.499 37.553 38.000 0.086 0.000 1.044 181 I HN 0.341 nan 8.210 nan 0.000 0.408 182 F N 1.934 121.967 119.950 0.138 0.000 2.134 182 F HA -0.223 4.304 4.527 0.000 0.000 0.299 182 F C 2.442 178.337 175.800 0.158 0.000 1.097 182 F CA 1.416 59.529 58.000 0.189 0.000 1.264 182 F CB -0.399 38.783 39.000 0.305 0.000 1.001 182 F HN -0.003 nan 8.300 nan 0.000 0.479 183 A N -0.021 122.858 122.820 0.099 0.000 1.902 183 A HA -0.190 4.130 4.320 0.000 0.000 0.217 183 A C 2.280 179.727 177.584 -0.228 0.000 1.181 183 A CA 2.481 54.450 52.037 -0.112 0.000 0.623 183 A CB -1.671 17.243 19.000 -0.144 0.000 0.818 183 A HN 0.545 nan 8.150 nan 0.000 0.443 184 T N -1.708 112.766 114.554 -0.134 0.000 2.788 184 T HA -0.138 4.212 4.350 0.000 0.000 0.268 184 T C 1.758 176.476 174.700 0.030 0.000 1.044 184 T CA 1.687 63.748 62.100 -0.064 0.000 1.139 184 T CB -0.303 68.553 68.868 -0.020 0.000 0.867 184 T HN 0.546 nan 8.240 nan 0.000 0.454 185 K N -0.038 120.390 120.400 0.047 0.000 2.167 185 K HA 0.183 4.503 4.320 0.000 0.000 0.203 185 K C 2.431 178.978 176.600 -0.088 0.000 1.052 185 K CA 0.761 57.172 56.287 0.207 0.000 0.956 185 K CB -0.135 32.602 32.500 0.395 0.000 0.735 185 K HN 0.248 nan 8.250 nan 0.000 0.451 186 M N 0.507 119.868 119.600 -0.399 0.000 2.156 186 M HA -0.028 4.452 4.480 0.000 0.000 0.264 186 M C 2.404 178.477 176.300 -0.378 0.000 1.067 186 M CA 1.259 56.221 55.300 -0.563 0.000 1.131 186 M CB -0.925 31.247 32.600 -0.712 0.000 1.368 186 M HN 0.119 nan 8.290 nan 0.000 0.416 187 A N -0.814 121.775 122.820 -0.386 0.000 1.972 187 A HA -0.204 4.116 4.320 0.000 0.000 0.219 187 A C 1.999 179.398 177.584 -0.308 0.000 1.169 187 A CA 1.294 52.995 52.037 -0.560 0.000 0.635 187 A CB -1.043 17.245 19.000 -1.187 0.000 0.810 187 A HN 0.670 nan 8.150 nan 0.000 0.446 188 W N 0.901 122.065 121.300 -0.226 0.000 2.379 188 W HA -0.079 4.581 4.660 0.000 0.000 0.307 188 W C 2.293 178.716 176.519 -0.160 0.000 1.200 188 W CA 1.385 58.678 57.345 -0.086 0.000 1.297 188 W CB -0.638 28.797 29.460 -0.041 0.000 1.140 188 W HN 0.354 nan 8.180 nan 0.000 0.507 189 R N 0.356 120.779 120.500 -0.128 0.000 2.120 189 R HA -0.163 4.177 4.340 0.000 0.000 0.234 189 R C 1.493 177.658 176.300 -0.225 0.000 1.123 189 R CA 1.713 57.598 56.100 -0.359 0.000 0.975 189 R CB -0.523 29.325 30.300 -0.753 0.000 0.866 189 R HN 0.038 nan 8.270 nan 0.000 0.446 190 N N 0.380 118.975 118.700 -0.176 0.000 2.461 190 N HA 0.018 4.758 4.740 0.000 0.000 0.188 190 N C -0.536 174.954 175.510 -0.033 0.000 1.134 190 N CA 0.580 53.591 53.050 -0.065 0.000 0.878 190 N CB 0.514 39.014 38.487 0.022 0.000 0.972 190 N HN 0.174 nan 8.380 nan 0.000 0.456 191 A N 1.750 124.510 122.820 -0.100 0.000 2.410 191 A HA 0.277 4.597 4.320 0.000 0.000 0.292 191 A C -1.197 176.381 177.584 -0.010 0.000 1.232 191 A CA -1.035 50.932 52.037 -0.117 0.000 0.893 191 A CB 0.389 19.372 19.000 -0.029 0.000 1.131 191 A HN 0.010 nan 8.150 nan 0.000 0.530 192 P HA -0.174 nan 4.420 nan 0.000 0.214 192 P C 1.223 178.554 177.300 0.052 0.000 1.169 192 P CA 1.320 64.461 63.100 0.068 0.000 0.908 192 P CB 0.168 31.939 31.700 0.119 0.000 0.791 193 R N -2.069 118.469 120.500 0.064 0.000 2.299 193 R HA 0.083 4.424 4.340 0.000 0.000 0.197 193 R C 0.429 176.764 176.300 0.059 0.000 0.971 193 R CA 0.014 56.152 56.100 0.064 0.000 1.030 193 R CB -1.190 29.161 30.300 0.084 0.000 0.932 193 R HN 0.205 nan 8.270 nan 0.000 0.477 194 C N 0.798 120.134 119.300 0.060 0.000 2.624 194 C HA 0.179 4.639 4.460 0.000 0.000 0.397 194 C C 1.841 176.867 174.990 0.060 0.000 1.331 194 C CA -0.625 58.445 59.018 0.086 0.000 1.716 194 C CB -1.147 26.694 27.740 0.168 0.000 2.452 194 C HN 0.543 nan 8.230 nan 0.000 0.586 195 I N 4.463 125.062 120.570 0.049 0.000 2.830 195 I HA 0.030 4.201 4.170 0.000 0.000 0.263 195 I C 2.305 178.426 176.117 0.008 0.000 1.230 195 I CA 1.359 62.672 61.300 0.022 0.000 1.480 195 I CB -0.187 37.828 38.000 0.025 0.000 1.095 195 I HN 0.925 nan 8.210 nan 0.000 0.455 196 G N 1.210 110.041 108.800 0.050 0.000 2.813 196 G HA2 -0.126 3.834 3.960 0.000 0.000 0.209 196 G HA3 -0.126 3.834 3.960 0.000 0.000 0.209 196 G C 1.656 176.452 174.900 -0.173 0.000 1.150 196 G CA -0.166 44.962 45.100 0.046 0.000 0.785 196 G HN 0.425 nan 8.290 nan 0.000 0.535 197 R N 0.458 120.805 120.500 -0.255 0.000 2.341 197 R HA 0.008 4.348 4.340 0.000 0.000 0.213 197 R C 1.600 177.602 176.300 -0.496 0.000 1.082 197 R CA 0.537 56.204 56.100 -0.722 0.000 1.017 197 R CB -0.375 29.718 30.300 -0.345 0.000 0.860 197 R HN 0.248 nan 8.270 nan 0.000 0.473 198 I N 1.937 122.322 120.570 -0.309 0.000 2.361 198 I HA -0.209 3.961 4.170 0.000 0.000 0.251 198 I C 0.980 176.792 176.117 -0.508 0.000 1.133 198 I CA 1.318 62.510 61.300 -0.181 0.000 1.413 198 I CB -0.974 37.010 38.000 -0.027 0.000 1.073 198 I HN 0.353 nan 8.210 nan 0.000 0.424 199 Q N 0.870 120.258 119.800 -0.686 0.000 2.404 199 Q HA 0.070 4.411 4.340 0.000 0.000 0.368 199 Q C 1.051 176.414 176.000 -1.061 0.000 0.939 199 Q CA -0.371 54.826 55.803 -1.010 0.000 1.099 199 Q CB -0.913 27.626 28.738 -0.332 0.000 1.284 199 Q HN 0.539 nan 8.270 nan 0.000 0.421 200 W N 0.242 120.835 121.300 -1.177 0.000 2.424 200 W HA -0.179 4.482 4.660 0.000 0.000 0.264 200 W C 0.587 176.963 176.519 -0.238 0.000 1.229 200 W CA 1.084 57.764 57.345 -1.109 0.000 1.208 200 W CB -0.851 28.171 29.460 -0.730 0.000 1.127 200 W HN 0.485 nan 8.180 nan 0.000 0.588 201 S N 0.597 115.953 115.700 -0.573 0.000 2.470 201 S HA -0.057 4.413 4.470 0.000 0.000 0.225 201 S C 0.616 175.203 174.600 -0.021 0.000 1.006 201 S CA 0.223 58.215 58.200 -0.348 0.000 0.934 201 S CB -1.113 61.678 63.200 -0.681 0.000 0.778 201 S HN 0.330 nan 8.310 nan 0.000 0.517 202 N N 1.731 120.464 118.700 0.055 0.000 2.971 202 N HA 0.401 5.141 4.740 0.000 0.000 0.294 202 N C -1.266 174.444 175.510 0.333 0.000 1.210 202 N CA -0.201 52.954 53.050 0.174 0.000 1.157 202 N CB 0.216 38.822 38.487 0.199 0.000 1.450 202 N HN 0.272 nan 8.380 nan 0.000 0.527 203 L N 1.471 122.842 121.223 0.247 0.000 2.476 203 L HA 0.318 4.659 4.340 0.000 0.000 0.269 203 L C -1.104 175.788 176.870 0.036 0.000 0.965 203 L CA -0.771 54.178 54.840 0.181 0.000 0.845 203 L CB 1.924 44.138 42.059 0.259 0.000 1.259 203 L HN 0.117 nan 8.230 nan 0.000 0.403 204 Q N 2.996 122.775 119.800 -0.035 0.000 2.274 204 Q HA 0.634 4.975 4.340 0.000 0.000 0.256 204 Q C -1.554 174.200 176.000 -0.410 0.000 0.927 204 Q CA -0.226 55.417 55.803 -0.266 0.000 0.939 204 Q CB 1.576 30.089 28.738 -0.375 0.000 1.201 204 Q HN 0.546 nan 8.270 nan 0.000 0.426 205 V N 5.406 125.032 119.914 -0.479 0.000 2.435 205 V HA 0.494 4.614 4.120 0.000 0.000 0.290 205 V C -0.776 174.927 176.094 -0.653 0.000 1.030 205 V CA -0.544 61.508 62.300 -0.413 0.000 0.881 205 V CB 0.949 32.632 31.823 -0.233 0.000 0.983 205 V HN 0.669 nan 8.190 nan 0.000 0.445 206 F N 2.258 122.049 119.950 -0.266 0.000 2.427 206 F HA 0.386 4.913 4.527 0.000 0.000 0.348 206 F C 0.244 175.868 175.800 -0.294 0.000 1.125 206 F CA -0.831 57.007 58.000 -0.269 0.000 0.989 206 F CB 1.407 40.238 39.000 -0.282 0.000 1.165 206 F HN 0.419 nan 8.300 nan 0.000 0.442 207 D N 3.279 123.620 120.400 -0.098 0.000 2.393 207 D HA 0.389 5.029 4.640 0.000 0.000 0.232 207 D C 0.154 176.323 176.300 -0.218 0.000 1.192 207 D CA 0.172 54.075 54.000 -0.161 0.000 0.882 207 D CB 1.140 41.875 40.800 -0.109 0.000 1.038 207 D HN 0.610 nan 8.370 nan 0.000 0.499 208 A N 4.496 127.060 122.820 -0.426 0.000 2.630 208 A HA 0.154 4.474 4.320 0.000 0.000 0.290 208 A C 1.633 179.002 177.584 -0.359 0.000 1.267 208 A CA -0.384 51.260 52.037 -0.656 0.000 0.950 208 A CB 0.034 18.179 19.000 -1.425 0.000 1.144 208 A HN 0.522 nan 8.150 nan 0.000 0.527 209 R N 1.052 121.429 120.500 -0.206 0.000 2.328 209 R HA -0.082 4.259 4.340 0.000 0.000 0.207 209 R C 0.792 177.037 176.300 -0.091 0.000 1.056 209 R CA 1.177 57.212 56.100 -0.108 0.000 1.016 209 R CB 0.006 30.292 30.300 -0.023 0.000 0.872 209 R HN 0.708 nan 8.270 nan 0.000 0.471 210 N N -0.397 118.268 118.700 -0.058 0.000 2.275 210 N HA -0.028 4.712 4.740 0.000 0.000 0.236 210 N C -0.265 175.275 175.510 0.049 0.000 1.154 210 N CA -0.333 52.716 53.050 -0.001 0.000 0.866 210 N CB -0.283 38.221 38.487 0.027 0.000 1.093 210 N HN -0.024 nan 8.380 nan 0.000 0.515 211 C N 0.444 119.756 119.300 0.020 0.000 2.644 211 C HA 0.416 4.877 4.460 0.000 0.000 0.417 211 C C 1.519 176.635 174.990 0.210 0.000 1.304 211 C CA 0.065 59.183 59.018 0.167 0.000 2.035 211 C CB -0.167 27.720 27.740 0.246 0.000 2.673 211 C HN 0.574 nan 8.230 nan 0.000 0.602 212 S N 1.028 116.927 115.700 0.331 0.000 2.741 212 S HA 0.152 4.623 4.470 0.000 0.000 0.245 212 S C 0.527 175.339 174.600 0.354 0.000 1.083 212 S CA 0.473 58.905 58.200 0.387 0.000 0.873 212 S CB 0.308 63.642 63.200 0.224 0.000 0.814 212 S HN 0.977 nan 8.310 nan 0.000 0.476 213 T N -0.832 113.887 114.554 0.276 0.000 2.942 213 T HA 0.795 5.145 4.350 0.000 0.000 0.289 213 T C 1.040 175.840 174.700 0.167 0.000 1.044 213 T CA -0.180 62.022 62.100 0.171 0.000 1.023 213 T CB 1.691 70.637 68.868 0.131 0.000 1.123 213 T HN 0.001 nan 8.240 nan 0.000 0.512 214 A N 0.234 123.122 122.820 0.113 0.000 2.015 214 A HA -0.036 4.284 4.320 0.000 0.000 0.219 214 A C 2.321 179.922 177.584 0.028 0.000 1.163 214 A CA 0.912 53.024 52.037 0.126 0.000 0.646 214 A CB -0.830 18.323 19.000 0.254 0.000 0.806 214 A HN 0.790 nan 8.150 nan 0.000 0.448 215 Q N -0.119 119.743 119.800 0.103 0.000 2.119 215 Q HA -0.164 4.177 4.340 0.000 0.000 0.201 215 Q C 1.797 177.812 176.000 0.024 0.000 0.972 215 Q CA 1.671 57.480 55.803 0.009 0.000 0.847 215 Q CB -0.234 28.571 28.738 0.111 0.000 0.903 215 Q HN 0.819 nan 8.270 nan 0.000 0.433 216 E N -0.034 120.222 120.200 0.094 0.000 2.107 216 E HA -0.078 4.272 4.350 0.000 0.000 0.191 216 E C 2.103 178.839 176.600 0.227 0.000 0.982 216 E CA 0.583 57.057 56.400 0.124 0.000 0.809 216 E CB -0.053 29.764 29.700 0.194 0.000 0.756 216 E HN 0.302 nan 8.360 nan 0.000 0.459 217 M N 0.151 119.896 119.600 0.241 0.000 2.108 217 M HA -0.167 4.313 4.480 0.000 0.000 0.261 217 M C 2.222 178.605 176.300 0.138 0.000 1.066 217 M CA 1.347 56.797 55.300 0.250 0.000 1.107 217 M CB -0.330 32.213 32.600 -0.094 0.000 1.356 217 M HN 0.124 nan 8.290 nan 0.000 0.406 218 F N 1.475 121.270 119.950 -0.259 0.000 2.095 218 F HA -0.278 4.249 4.527 0.000 0.000 0.298 218 F C 2.509 178.195 175.800 -0.191 0.000 1.104 218 F CA 1.696 59.458 58.000 -0.397 0.000 1.232 218 F CB -0.332 38.124 39.000 -0.907 0.000 0.987 218 F HN 0.113 nan 8.300 nan 0.000 0.475 219 Q N -0.389 119.266 119.800 -0.242 0.000 2.119 219 Q HA -0.182 4.158 4.340 0.000 0.000 0.201 219 Q C 2.304 178.124 176.000 -0.299 0.000 0.972 219 Q CA 1.554 57.158 55.803 -0.333 0.000 0.847 219 Q CB -0.916 27.696 28.738 -0.210 0.000 0.903 219 Q HN 0.595 nan 8.270 nan 0.000 0.433 220 H N 0.154 119.162 119.070 -0.103 0.000 2.357 220 H HA 0.006 4.562 4.556 0.001 0.000 0.301 220 H C 2.226 177.471 175.328 -0.140 0.000 1.082 220 H CA 0.964 56.952 56.048 -0.100 0.000 1.342 220 H CB 0.006 29.791 29.762 0.038 0.000 1.389 220 H HN 0.207 nan 8.280 nan 0.000 0.511 221 I N -0.191 120.401 120.570 0.036 0.000 2.315 221 I HA -0.264 3.906 4.170 0.000 0.000 0.248 221 I C 2.645 178.644 176.117 -0.196 0.000 1.117 221 I CA 0.562 61.824 61.300 -0.063 0.000 1.404 221 I CB -0.193 37.762 38.000 -0.074 0.000 1.071 221 I HN 0.206 nan 8.210 nan 0.000 0.419 222 C N 0.718 119.801 119.300 -0.362 0.000 2.429 222 C HA -0.135 4.326 4.460 0.000 0.000 0.277 222 C C 2.929 177.787 174.990 -0.220 0.000 1.262 222 C CA 0.860 59.659 59.018 -0.365 0.000 1.733 222 C CB -1.147 26.272 27.740 -0.535 0.000 2.010 222 C HN 0.425 nan 8.230 nan 0.000 0.483 223 R N -0.546 119.813 120.500 -0.235 0.000 2.081 223 R HA -0.153 4.187 4.340 0.000 0.000 0.235 223 R C 2.086 178.223 176.300 -0.271 0.000 1.131 223 R CA 1.768 57.718 56.100 -0.249 0.000 0.960 223 R CB -0.672 29.425 30.300 -0.338 0.000 0.856 223 R HN 0.733 nan 8.270 nan 0.000 0.436 224 H N 0.735 119.557 119.070 -0.413 0.000 2.290 224 H HA -0.078 4.478 4.556 0.000 0.000 0.298 224 H C 2.083 177.353 175.328 -0.097 0.000 1.087 224 H CA 1.882 57.732 56.048 -0.330 0.000 1.291 224 H CB 0.028 29.648 29.762 -0.237 0.000 1.369 224 H HN 0.067 nan 8.280 nan 0.000 0.492 225 I N 0.389 121.026 120.570 0.111 0.000 2.208 225 I HA -0.286 3.884 4.170 0.000 0.000 0.245 225 I C 2.517 178.663 176.117 0.048 0.000 1.097 225 I CA 0.874 62.209 61.300 0.058 0.000 1.363 225 I CB -0.230 37.739 38.000 -0.052 0.000 1.051 225 I HN 0.391 nan 8.210 nan 0.000 0.413 226 L N -0.344 120.885 121.223 0.010 0.000 1.994 226 L HA -0.281 4.059 4.340 0.000 0.000 0.208 226 L C 2.747 179.648 176.870 0.051 0.000 1.071 226 L CA 1.832 56.679 54.840 0.012 0.000 0.745 226 L CB -0.552 41.499 42.059 -0.013 0.000 0.892 226 L HN 0.251 nan 8.230 nan 0.000 0.431 227 Y N 0.395 120.680 120.300 -0.026 0.000 2.097 227 Y HA -0.324 4.226 4.550 0.000 0.000 0.282 227 Y C 2.441 178.381 175.900 0.068 0.000 1.152 227 Y CA 1.809 59.932 58.100 0.037 0.000 1.136 227 Y CB -0.481 38.035 38.460 0.092 0.000 0.975 227 Y HN 0.190 nan 8.280 nan 0.000 0.498 228 A N -0.498 122.408 122.820 0.144 0.000 1.908 228 A HA -0.225 4.095 4.320 0.000 0.000 0.218 228 A C 2.217 179.816 177.584 0.026 0.000 1.181 228 A CA 2.532 54.632 52.037 0.105 0.000 0.627 228 A CB -1.429 17.733 19.000 0.271 0.000 0.818 228 A HN 0.562 nan 8.150 nan 0.000 0.445 229 T N -0.416 114.158 114.554 0.034 0.000 2.777 229 T HA -0.121 4.229 4.350 0.000 0.000 0.266 229 T C 1.028 175.714 174.700 -0.023 0.000 1.040 229 T CA 0.983 63.098 62.100 0.025 0.000 1.141 229 T CB -0.557 68.326 68.868 0.025 0.000 0.868 229 T HN 0.737 nan 8.240 nan 0.000 0.444 230 N N 1.473 120.132 118.700 -0.069 0.000 2.699 230 N HA -0.281 4.460 4.740 0.000 0.000 0.256 230 N C -0.761 174.717 175.510 -0.054 0.000 0.993 230 N CA 0.286 53.279 53.050 -0.095 0.000 0.759 230 N CB -0.906 37.481 38.487 -0.167 0.000 0.906 230 N HN 0.377 nan 8.380 nan 0.000 0.541 231 N N -1.662 117.018 118.700 -0.033 0.000 2.681 231 N HA -0.251 4.490 4.740 0.000 0.000 0.250 231 N C 1.130 176.624 175.510 -0.027 0.000 1.133 231 N CA 1.777 54.811 53.050 -0.026 0.000 0.732 231 N CB -1.480 36.992 38.487 -0.025 0.000 1.107 231 N HN 0.946 nan 8.380 nan 0.000 0.559 232 G N -0.202 108.585 108.800 -0.022 0.000 2.391 232 G HA2 -0.287 3.673 3.960 0.000 0.000 0.204 232 G HA3 -0.287 3.673 3.960 0.000 0.000 0.204 232 G C 0.025 174.912 174.900 -0.022 0.000 1.012 232 G CA 0.136 45.225 45.100 -0.018 0.000 0.651 232 G HN 0.476 nan 8.290 nan 0.000 0.494 233 N N 2.419 121.093 118.700 -0.044 0.000 3.050 233 N HA 0.299 5.039 4.740 0.000 0.000 0.289 233 N C 0.845 176.314 175.510 -0.068 0.000 1.209 233 N CA -0.452 52.555 53.050 -0.072 0.000 1.154 233 N CB -0.505 37.939 38.487 -0.071 0.000 1.444 233 N HN 0.337 nan 8.380 nan 0.000 0.529 234 I N 1.724 122.278 120.570 -0.028 0.000 2.906 234 I HA -0.141 4.030 4.170 0.000 0.000 0.302 234 I C 0.834 177.037 176.117 0.144 0.000 1.220 234 I CA 0.896 62.248 61.300 0.086 0.000 1.441 234 I CB -0.345 37.802 38.000 0.245 0.000 1.336 234 I HN 0.333 nan 8.210 nan 0.000 0.565 235 R N 3.969 124.547 120.500 0.131 0.000 2.561 235 R HA 0.376 4.716 4.340 0.000 0.000 0.297 235 R C -0.423 176.030 176.300 0.255 0.000 0.969 235 R CA -0.641 55.558 56.100 0.165 0.000 0.879 235 R CB 1.877 32.084 30.300 -0.156 0.000 1.178 235 R HN 0.546 nan 8.270 nan 0.000 0.445 236 S N 1.640 117.509 115.700 0.281 0.000 2.531 236 S HA 0.471 4.941 4.470 0.000 0.000 0.279 236 S C -0.320 174.346 174.600 0.108 0.000 1.305 236 S CA -0.262 57.998 58.200 0.100 0.000 1.058 236 S CB 1.209 64.365 63.200 -0.073 0.000 0.899 236 S HN 0.687 nan 8.310 nan 0.000 0.493 237 A N 3.093 125.943 122.820 0.050 0.000 2.594 237 A HA 0.854 5.174 4.320 0.000 0.000 0.291 237 A C -1.236 176.331 177.584 -0.028 0.000 1.105 237 A CA -0.688 51.329 52.037 -0.033 0.000 0.694 237 A CB 1.250 20.226 19.000 -0.040 0.000 1.291 237 A HN 0.802 nan 8.150 nan 0.000 0.410 238 I N 0.517 121.068 120.570 -0.031 0.000 2.607 238 I HA 0.558 4.728 4.170 0.000 0.000 0.290 238 I C -1.153 175.017 176.117 0.090 0.000 1.129 238 I CA -0.081 61.291 61.300 0.120 0.000 1.042 238 I CB 2.303 40.313 38.000 0.017 0.000 1.242 238 I HN 0.583 nan 8.210 nan 0.000 0.421 239 T N 6.616 121.265 114.554 0.158 0.000 2.772 239 T HA 0.419 4.769 4.350 0.000 0.000 0.288 239 T C -0.564 173.959 174.700 -0.295 0.000 0.994 239 T CA -0.337 61.717 62.100 -0.078 0.000 0.951 239 T CB 1.356 70.162 68.868 -0.102 0.000 0.933 239 T HN 0.268 nan 8.240 nan 0.000 0.447 240 V N 5.420 125.108 119.914 -0.375 0.000 2.333 240 V HA 0.444 4.565 4.120 0.000 0.000 0.274 240 V C -0.250 175.590 176.094 -0.423 0.000 1.028 240 V CA -0.746 61.352 62.300 -0.336 0.000 0.851 240 V CB -0.151 31.441 31.823 -0.385 0.000 1.000 240 V HN 0.712 nan 8.190 nan 0.000 0.456 241 F N 5.274 125.180 119.950 -0.073 0.000 2.348 241 F HA 0.488 5.015 4.527 0.000 0.000 0.308 241 F C -1.749 173.981 175.800 -0.117 0.000 1.175 241 F CA -2.346 55.545 58.000 -0.182 0.000 1.080 241 F CB 0.117 39.016 39.000 -0.168 0.000 1.341 241 F HN 0.294 nan 8.300 nan 0.000 0.518 242 P HA -0.025 nan 4.420 nan 0.000 0.266 242 P C -1.140 176.132 177.300 -0.047 0.000 1.193 242 P CA -0.083 62.906 63.100 -0.185 0.000 0.770 242 P CB 0.202 31.602 31.700 -0.500 0.000 0.836 243 Q N 2.705 122.381 119.800 -0.207 0.000 2.368 243 Q HA 0.183 4.523 4.340 0.000 0.000 0.237 243 Q C 0.088 175.924 176.000 -0.274 0.000 0.987 243 Q CA -0.739 54.687 55.803 -0.630 0.000 0.896 243 Q CB 0.797 28.870 28.738 -1.108 0.000 1.241 243 Q HN 0.315 nan 8.270 nan 0.000 0.485 244 R N 1.343 121.692 120.500 -0.252 0.000 2.522 244 R HA -0.002 4.338 4.340 0.000 0.000 0.284 244 R C 0.148 176.389 176.300 -0.099 0.000 1.032 244 R CA 0.731 56.777 56.100 -0.091 0.000 1.049 244 R CB 0.528 30.781 30.300 -0.079 0.000 0.956 244 R HN 0.953 nan 8.270 nan 0.000 0.422 245 S N 2.783 118.468 115.700 -0.025 0.000 2.500 245 S HA -0.058 4.412 4.470 0.000 0.000 0.174 245 S C 0.902 175.491 174.600 -0.018 0.000 0.857 245 S CA 0.380 58.557 58.200 -0.039 0.000 0.905 245 S CB -0.194 62.979 63.200 -0.045 0.000 0.819 245 S HN 0.817 nan 8.310 nan 0.000 0.557 246 D N 0.035 120.445 120.400 0.016 0.000 2.349 246 D HA 0.309 4.949 4.640 0.000 0.000 0.214 246 D C 1.404 177.737 176.300 0.054 0.000 1.063 246 D CA 0.729 54.750 54.000 0.036 0.000 0.847 246 D CB -0.278 40.552 40.800 0.050 0.000 0.933 246 D HN 0.874 nan 8.370 nan 0.000 0.513 247 G N 0.771 109.610 108.800 0.066 0.000 2.199 247 G HA2 -0.324 3.636 3.960 0.000 0.000 0.254 247 G HA3 -0.324 3.636 3.960 0.000 0.000 0.254 247 G C 0.992 175.924 174.900 0.054 0.000 0.982 247 G CA 0.384 45.511 45.100 0.045 0.000 0.632 247 G HN 0.442 nan 8.290 nan 0.000 0.529 248 K N -0.346 120.124 120.400 0.116 0.000 2.358 248 K HA 0.235 4.555 4.320 0.000 0.000 0.200 248 K C 0.446 176.972 176.600 -0.124 0.000 1.030 248 K CA 0.299 56.598 56.287 0.021 0.000 1.097 248 K CB 0.455 32.975 32.500 0.033 0.000 0.862 248 K HN 0.496 nan 8.250 nan 0.000 0.534 249 H N 0.541 119.614 119.070 0.004 0.000 2.562 249 H HA 0.206 4.762 4.556 0.000 0.000 0.249 249 H C -0.991 174.352 175.328 0.025 0.000 1.195 249 H CA -0.838 55.210 56.048 -0.000 0.000 0.938 249 H CB 0.114 29.896 29.762 0.033 0.000 1.891 249 H HN -0.016 nan 8.280 nan 0.000 0.595 250 D N 0.269 120.726 120.400 0.095 0.000 2.399 250 D HA 0.045 4.685 4.640 0.000 0.000 0.241 250 D C -0.159 176.177 176.300 0.060 0.000 1.133 250 D CA 0.439 54.517 54.000 0.129 0.000 0.890 250 D CB 0.547 41.398 40.800 0.086 0.000 1.201 250 D HN 0.110 nan 8.370 nan 0.000 0.432 251 F N 2.156 122.137 119.950 0.052 0.000 2.420 251 F HA 0.456 4.983 4.527 0.000 0.000 0.342 251 F C 0.746 176.560 175.800 0.023 0.000 1.113 251 F CA -0.422 57.585 58.000 0.012 0.000 1.059 251 F CB 1.010 40.010 39.000 0.001 0.000 1.128 251 F HN -0.112 nan 8.300 nan 0.000 0.475 252 R N 3.400 123.985 120.500 0.141 0.000 2.668 252 R HA 0.502 4.842 4.340 0.000 0.000 0.272 252 R C -1.945 174.479 176.300 0.207 0.000 1.019 252 R CA -1.101 55.106 56.100 0.178 0.000 0.894 252 R CB 2.153 32.592 30.300 0.231 0.000 1.228 252 R HN 0.468 nan 8.270 nan 0.000 0.460 253 L N 1.770 123.094 121.223 0.168 0.000 2.280 253 L HA 0.366 4.706 4.340 0.000 0.000 0.287 253 L C 0.535 177.581 176.870 0.293 0.000 1.023 253 L CA -0.134 54.800 54.840 0.157 0.000 0.819 253 L CB 0.795 42.866 42.059 0.020 0.000 1.212 253 L HN 0.583 nan 8.230 nan 0.000 0.420 254 W N 0.782 122.098 121.300 0.026 0.000 2.699 254 W HA 0.025 4.686 4.660 0.001 0.000 0.249 254 W C 0.691 177.121 176.519 -0.148 0.000 1.280 254 W CA -0.499 56.926 57.345 0.132 0.000 1.345 254 W CB -1.087 28.590 29.460 0.363 0.000 1.128 254 W HN 0.485 nan 8.180 nan 0.000 0.642 255 N N -0.333 118.266 118.700 -0.168 0.000 2.467 255 N HA 0.053 4.793 4.740 0.000 0.000 0.262 255 N C 1.393 176.652 175.510 -0.419 0.000 1.234 255 N CA 0.789 53.418 53.050 -0.701 0.000 0.952 255 N CB 0.759 39.028 38.487 -0.364 0.000 1.158 255 N HN -0.142 nan 8.380 nan 0.000 0.463 256 S N -0.253 115.188 115.700 -0.432 0.000 2.439 256 S HA 0.077 4.547 4.470 0.000 0.000 0.224 256 S C 0.239 174.708 174.600 -0.219 0.000 1.029 256 S CA 0.361 58.425 58.200 -0.227 0.000 0.946 256 S CB 0.125 63.242 63.200 -0.138 0.000 0.797 256 S HN 0.609 nan 8.310 nan 0.000 0.504 257 Q N -0.436 119.214 119.800 -0.250 0.000 2.389 257 Q HA 0.507 4.847 4.340 0.000 0.000 0.277 257 Q C 0.163 175.994 176.000 -0.282 0.000 1.082 257 Q CA -0.528 55.124 55.803 -0.251 0.000 0.810 257 Q CB 2.115 30.740 28.738 -0.188 0.000 1.374 257 Q HN 0.093 nan 8.270 nan 0.000 0.422 258 L N 0.694 121.742 121.223 -0.291 0.000 2.012 258 L HA -0.051 4.289 4.340 0.000 0.000 0.210 258 L C 0.587 177.282 176.870 -0.292 0.000 1.073 258 L CA 1.455 56.136 54.840 -0.265 0.000 0.748 258 L CB -0.032 41.858 42.059 -0.283 0.000 0.891 258 L HN 0.517 nan 8.230 nan 0.000 0.431 259 I N -0.397 119.919 120.570 -0.424 0.000 2.382 259 I HA 0.351 4.521 4.170 0.000 0.000 0.286 259 I C -0.178 175.302 176.117 -1.061 0.000 1.002 259 I CA -0.327 60.581 61.300 -0.655 0.000 1.135 259 I CB 1.707 39.291 38.000 -0.693 0.000 1.288 259 I HN 0.070 nan 8.210 nan 0.000 0.448 260 R N 4.274 124.296 120.500 -0.797 0.000 2.680 260 R HA 0.476 4.816 4.340 0.000 0.000 0.269 260 R C -1.762 174.316 176.300 -0.370 0.000 1.026 260 R CA -0.719 54.993 56.100 -0.646 0.000 0.889 260 R CB 1.963 32.101 30.300 -0.269 0.000 1.241 260 R HN 0.280 nan 8.270 nan 0.000 0.463 261 Y N 0.927 121.181 120.300 -0.077 0.000 2.299 261 Y HA 0.452 5.002 4.550 0.000 0.000 0.326 261 Y C 0.763 176.622 175.900 -0.068 0.000 1.164 261 Y CA -0.565 57.516 58.100 -0.030 0.000 1.234 261 Y CB 1.313 39.794 38.460 0.035 0.000 1.219 261 Y HN 0.670 nan 8.280 nan 0.000 0.497 262 A N 1.667 124.522 122.820 0.058 0.000 2.445 262 A HA 0.546 4.866 4.320 0.000 0.000 0.242 262 A C 0.603 177.942 177.584 -0.408 0.000 1.075 262 A CA 0.223 52.111 52.037 -0.247 0.000 0.777 262 A CB -0.242 18.556 19.000 -0.336 0.000 1.013 262 A HN 0.918 nan 8.150 nan 0.000 0.493 263 G N 0.678 109.211 108.800 -0.445 0.000 2.422 263 G HA2 0.555 4.516 3.960 0.000 0.000 0.317 263 G HA3 0.555 4.516 3.960 0.000 0.000 0.317 263 G C -1.160 173.517 174.900 -0.373 0.000 1.210 263 G CA -0.235 44.687 45.100 -0.297 0.000 0.930 263 G HN 0.501 nan 8.290 nan 0.000 0.468 264 Y N 1.033 121.374 120.300 0.069 0.000 2.352 264 Y HA 0.392 4.943 4.550 0.000 0.000 0.339 264 Y C 0.592 176.546 175.900 0.091 0.000 0.992 264 Y CA -1.006 57.152 58.100 0.097 0.000 1.100 264 Y CB 1.776 40.332 38.460 0.160 0.000 1.192 264 Y HN 0.282 nan 8.280 nan 0.000 0.458 265 Q N 3.078 123.027 119.800 0.248 0.000 2.327 265 Q HA 0.310 4.650 4.340 0.000 0.000 0.254 265 Q C -0.487 175.594 176.000 0.134 0.000 0.952 265 Q CA 0.041 55.935 55.803 0.150 0.000 0.884 265 Q CB 1.216 30.021 28.738 0.112 0.000 1.224 265 Q HN 0.648 nan 8.270 nan 0.000 0.422 266 M N 3.545 123.198 119.600 0.088 0.000 2.762 266 M HA 0.298 4.778 4.480 0.000 0.000 0.306 266 M C -1.331 174.986 176.300 0.029 0.000 1.223 266 M CA -2.292 53.039 55.300 0.052 0.000 0.896 266 M CB 0.492 33.121 32.600 0.050 0.000 1.684 266 M HN 0.293 nan 8.290 nan 0.000 0.491 267 P HA -0.155 nan 4.420 nan 0.000 0.217 267 P C 0.314 177.620 177.300 0.011 0.000 1.150 267 P CA 1.612 64.713 63.100 0.001 0.000 0.832 267 P CB -0.066 31.626 31.700 -0.015 0.000 0.787 268 D N -1.697 118.713 120.400 0.016 0.000 2.339 268 D HA 0.129 4.769 4.640 0.000 0.000 0.217 268 D C 1.415 177.733 176.300 0.030 0.000 1.050 268 D CA 0.587 54.599 54.000 0.021 0.000 0.856 268 D CB -0.671 40.141 40.800 0.020 0.000 0.922 268 D HN 0.305 nan 8.370 nan 0.000 0.518 269 G N 0.150 108.971 108.800 0.036 0.000 2.144 269 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 269 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 269 G C 0.509 175.441 174.900 0.053 0.000 0.988 269 G CA 0.375 45.501 45.100 0.043 0.000 0.659 269 G HN 0.716 nan 8.290 nan 0.000 0.522 270 T N -1.603 112.984 114.554 0.055 0.000 2.833 270 T HA 0.734 5.084 4.350 0.000 0.000 0.292 270 T C 0.616 175.357 174.700 0.069 0.000 1.031 270 T CA -0.162 61.976 62.100 0.064 0.000 0.937 270 T CB 2.246 71.151 68.868 0.063 0.000 1.256 270 T HN 1.045 nan 8.240 nan 0.000 0.551 271 I N -0.204 120.406 120.570 0.068 0.000 2.509 271 I HA 0.632 4.802 4.170 0.000 0.000 0.293 271 I C -0.782 175.376 176.117 0.069 0.000 1.020 271 I CA -1.404 59.933 61.300 0.063 0.000 1.088 271 I CB 1.853 39.866 38.000 0.022 0.000 1.267 271 I HN 0.741 nan 8.210 nan 0.000 0.430 272 R N 5.780 126.344 120.500 0.106 0.000 2.422 272 R HA 0.641 4.981 4.340 0.000 0.000 0.307 272 R C -0.251 176.119 176.300 0.116 0.000 1.004 272 R CA 0.436 56.605 56.100 0.116 0.000 0.882 272 R CB 1.116 31.527 30.300 0.185 0.000 1.164 272 R HN 1.043 nan 8.270 nan 0.000 0.489 273 G N 2.516 111.317 108.800 0.001 0.000 2.418 273 G HA2 -0.226 3.735 3.960 0.000 0.000 0.206 273 G HA3 -0.226 3.735 3.960 0.000 0.000 0.206 273 G C -1.469 173.454 174.900 0.038 0.000 1.202 273 G CA -0.275 44.809 45.100 -0.028 0.000 1.061 273 G HN 0.565 nan 8.290 nan 0.000 0.563 274 D N 1.460 121.913 120.400 0.087 0.000 2.347 274 D HA 0.649 5.289 4.640 0.000 0.000 0.235 274 D C 1.430 177.763 176.300 0.055 0.000 1.149 274 D CA 0.813 54.900 54.000 0.145 0.000 0.850 274 D CB 1.002 41.948 40.800 0.243 0.000 1.061 274 D HN 0.933 nan 8.370 nan 0.000 0.487 275 A N 3.962 126.794 122.820 0.020 0.000 1.940 275 A HA -0.120 4.200 4.320 0.000 0.000 0.219 275 A C 2.004 179.610 177.584 0.037 0.000 1.176 275 A CA 1.808 53.848 52.037 0.005 0.000 0.631 275 A CB -0.456 18.520 19.000 -0.040 0.000 0.814 275 A HN 0.628 nan 8.150 nan 0.000 0.446 276 A N -0.516 122.340 122.820 0.060 0.000 2.172 276 A HA 0.060 4.380 4.320 0.000 0.000 0.216 276 A C 1.897 179.537 177.584 0.094 0.000 1.154 276 A CA 1.845 53.930 52.037 0.080 0.000 0.701 276 A CB -0.863 18.194 19.000 0.094 0.000 0.789 276 A HN 0.812 nan 8.150 nan 0.000 0.465 277 T N -3.366 111.237 114.554 0.081 0.000 3.214 277 T HA 0.318 4.669 4.350 0.000 0.000 0.264 277 T C 1.302 176.029 174.700 0.045 0.000 1.012 277 T CA -0.310 61.847 62.100 0.095 0.000 0.901 277 T CB -0.103 68.822 68.868 0.095 0.000 1.070 277 T HN 0.069 nan 8.240 nan 0.000 0.561 278 L N 1.553 122.798 121.223 0.036 0.000 1.971 278 L HA -0.078 4.262 4.340 0.000 0.000 0.215 278 L C 2.591 179.460 176.870 -0.001 0.000 1.072 278 L CA 2.109 56.957 54.840 0.013 0.000 0.758 278 L CB -0.981 41.103 42.059 0.041 0.000 0.889 278 L HN 0.495 nan 8.230 nan 0.000 0.433 279 E N -1.155 119.069 120.200 0.040 0.000 2.031 279 E HA -0.272 4.078 4.350 0.000 0.000 0.193 279 E C 2.063 178.536 176.600 -0.212 0.000 0.994 279 E CA 1.311 57.703 56.400 -0.013 0.000 0.800 279 E CB -0.216 29.578 29.700 0.156 0.000 0.752 279 E HN 0.303 nan 8.360 nan 0.000 0.447 280 F N 1.755 121.505 119.950 -0.334 0.000 2.126 280 F HA -0.224 4.304 4.527 0.000 0.000 0.299 280 F C 2.358 177.957 175.800 -0.334 0.000 1.096 280 F CA 1.718 59.428 58.000 -0.483 0.000 1.255 280 F CB -0.604 38.230 39.000 -0.275 0.000 0.997 280 F HN -0.079 nan 8.300 nan 0.000 0.479 281 T N -0.179 114.180 114.554 -0.326 0.000 2.684 281 T HA -0.291 4.059 4.350 0.000 0.000 0.267 281 T C 1.762 176.310 174.700 -0.253 0.000 1.036 281 T CA 1.704 63.588 62.100 -0.359 0.000 1.148 281 T CB -0.445 68.271 68.868 -0.253 0.000 0.863 281 T HN 0.253 nan 8.240 nan 0.000 0.436 282 Q N 0.868 120.560 119.800 -0.180 0.000 2.096 282 Q HA -0.084 4.257 4.340 0.000 0.000 0.204 282 Q C 2.126 178.011 176.000 -0.191 0.000 0.982 282 Q CA 1.317 57.048 55.803 -0.119 0.000 0.850 282 Q CB -0.824 27.861 28.738 -0.087 0.000 0.901 282 Q HN 0.471 nan 8.270 nan 0.000 0.422 283 L N -0.383 120.638 121.223 -0.337 0.000 2.042 283 L HA -0.185 4.156 4.340 0.000 0.000 0.210 283 L C 2.161 178.853 176.870 -0.296 0.000 1.076 283 L CA 1.926 56.563 54.840 -0.338 0.000 0.749 283 L CB -0.955 40.778 42.059 -0.544 0.000 0.893 283 L HN 0.399 nan 8.230 nan 0.000 0.432 284 C N -0.268 118.754 119.300 -0.464 0.000 2.432 284 C HA -0.159 4.301 4.460 0.000 0.000 0.277 284 C C 2.695 177.696 174.990 0.019 0.000 1.249 284 C CA 1.063 59.871 59.018 -0.349 0.000 1.725 284 C CB -0.993 26.339 27.740 -0.681 0.000 2.028 284 C HN 0.614 nan 8.230 nan 0.000 0.477 285 I N 1.131 121.766 120.570 0.109 0.000 2.208 285 I HA -0.212 3.959 4.170 0.000 0.000 0.245 285 I C 1.897 178.005 176.117 -0.016 0.000 1.097 285 I CA 1.570 62.935 61.300 0.107 0.000 1.363 285 I CB -0.630 37.408 38.000 0.063 0.000 1.051 285 I HN 0.330 nan 8.210 nan 0.000 0.413 286 D N 0.637 120.992 120.400 -0.074 0.000 2.310 286 D HA -0.033 4.607 4.640 0.000 0.000 0.212 286 D C 1.868 178.133 176.300 -0.058 0.000 0.965 286 D CA 0.973 54.910 54.000 -0.105 0.000 0.879 286 D CB 0.036 40.764 40.800 -0.121 0.000 0.921 286 D HN 0.347 nan 8.370 nan 0.000 0.510 287 L N -1.048 120.154 121.223 -0.035 0.000 2.653 287 L HA 0.271 4.611 4.340 0.000 0.000 0.231 287 L C 1.573 178.438 176.870 -0.009 0.000 1.153 287 L CA 0.216 55.046 54.840 -0.017 0.000 0.933 287 L CB 0.330 42.373 42.059 -0.026 0.000 1.175 287 L HN 0.123 nan 8.230 nan 0.000 0.473 288 G N -0.904 107.898 108.800 0.002 0.000 2.313 288 G HA2 -0.319 3.642 3.960 0.000 0.000 0.215 288 G HA3 -0.319 3.642 3.960 0.000 0.000 0.215 288 G C 0.041 174.957 174.900 0.027 0.000 1.023 288 G CA -0.222 44.877 45.100 -0.003 0.000 0.626 288 G HN 0.277 nan 8.290 nan 0.000 0.503 289 W N 4.019 125.241 121.300 -0.129 0.000 2.493 289 W HA 0.372 5.032 4.660 0.000 0.000 0.337 289 W C 0.809 177.264 176.519 -0.107 0.000 1.234 289 W CA 0.864 58.135 57.345 -0.124 0.000 1.286 289 W CB 0.405 29.778 29.460 -0.146 0.000 1.188 289 W HN 0.310 nan 8.180 nan 0.000 0.564 290 K N 9.398 129.381 120.400 -0.695 0.000 2.310 290 K HA 0.207 4.527 4.320 0.000 0.000 0.290 290 K C -2.069 173.775 176.600 -1.260 0.000 1.077 290 K CA -1.524 54.336 56.287 -0.712 0.000 0.922 290 K CB 0.493 32.732 32.500 -0.434 0.000 1.057 290 K HN 0.200 nan 8.250 nan 0.000 0.479 291 P HA 0.137 nan 4.420 nan 0.000 0.280 291 P C -1.039 175.723 177.300 -0.897 0.000 1.300 291 P CA -0.217 62.189 63.100 -1.157 0.000 0.785 291 P CB 0.719 31.948 31.700 -0.785 0.000 0.874 292 R N 2.794 122.894 120.500 -0.667 0.000 2.500 292 R HA 0.262 4.603 4.340 0.000 0.000 0.275 292 R C -0.165 175.763 176.300 -0.619 0.000 1.051 292 R CA -0.430 55.440 56.100 -0.384 0.000 1.088 292 R CB 0.500 30.701 30.300 -0.166 0.000 1.063 292 R HN 0.476 nan 8.270 nan 0.000 0.511 293 Y N 0.012 120.064 120.300 -0.412 0.000 2.839 293 Y HA 0.239 4.790 4.550 0.000 0.000 0.361 293 Y C 1.137 176.888 175.900 -0.248 0.000 1.008 293 Y CA -0.391 57.340 58.100 -0.615 0.000 1.534 293 Y CB 0.666 38.803 38.460 -0.538 0.000 1.395 293 Y HN 0.743 nan 8.280 nan 0.000 0.534 294 G N -0.139 108.667 108.800 0.010 0.000 2.543 294 G HA2 0.257 4.217 3.960 0.000 0.000 0.290 294 G HA3 0.257 4.217 3.960 0.000 0.000 0.290 294 G C 0.741 175.650 174.900 0.016 0.000 1.310 294 G CA -0.633 44.482 45.100 0.026 0.000 1.025 294 G HN 0.365 nan 8.290 nan 0.000 0.502 295 R N -1.382 118.966 120.500 -0.254 0.000 2.173 295 R HA 0.116 4.456 4.340 0.000 0.000 0.208 295 R C 0.041 175.782 176.300 -0.931 0.000 1.035 295 R CA 0.658 56.390 56.100 -0.613 0.000 1.004 295 R CB 0.096 29.779 30.300 -1.029 0.000 0.917 295 R HN 0.387 nan 8.270 nan 0.000 0.462 296 F N 0.876 120.661 119.950 -0.275 0.000 2.739 296 F HA 0.275 4.802 4.527 0.000 0.000 0.345 296 F C -0.757 174.886 175.800 -0.261 0.000 1.373 296 F CA -1.412 56.121 58.000 -0.779 0.000 1.160 296 F CB 0.374 38.932 39.000 -0.737 0.000 1.137 296 F HN -0.314 nan 8.300 nan 0.000 0.524 297 D N 1.305 121.782 120.400 0.128 0.000 2.316 297 D HA 0.208 4.848 4.640 0.000 0.000 0.245 297 D C 0.090 176.625 176.300 0.391 0.000 1.171 297 D CA 0.051 54.231 54.000 0.300 0.000 0.856 297 D CB 1.987 43.016 40.800 0.380 0.000 1.090 297 D HN -0.067 nan 8.370 nan 0.000 0.476 298 V N 4.184 124.309 119.914 0.353 0.000 2.446 298 V HA 0.014 4.134 4.120 0.000 0.000 0.276 298 V C 0.993 177.136 176.094 0.082 0.000 1.030 298 V CA -0.359 62.058 62.300 0.194 0.000 1.033 298 V CB 0.072 31.962 31.823 0.112 0.000 0.993 298 V HN 0.371 nan 8.190 nan 0.000 0.477 299 L N 8.851 130.031 121.223 -0.072 0.000 2.483 299 L HA 0.232 4.572 4.340 0.000 0.000 0.275 299 L C -1.498 175.212 176.870 -0.267 0.000 1.220 299 L CA -1.029 53.623 54.840 -0.313 0.000 0.833 299 L CB 0.461 42.407 42.059 -0.189 0.000 1.102 299 L HN 0.481 nan 8.230 nan 0.000 0.490 300 P HA 0.192 nan 4.420 nan 0.000 0.282 300 P C -1.079 176.182 177.300 -0.065 0.000 1.287 300 P CA -0.548 62.418 63.100 -0.223 0.000 0.792 300 P CB 0.874 32.353 31.700 -0.368 0.000 1.163 301 L N 0.098 121.365 121.223 0.074 0.000 2.275 301 L HA 0.311 4.651 4.340 0.000 0.000 0.288 301 L C -0.018 176.947 176.870 0.159 0.000 1.046 301 L CA -0.913 54.017 54.840 0.151 0.000 0.805 301 L CB 1.420 43.613 42.059 0.223 0.000 1.193 301 L HN 0.049 nan 8.230 nan 0.000 0.426 302 V N 5.824 125.842 119.914 0.174 0.000 2.277 302 V HA 0.321 4.441 4.120 0.000 0.000 0.269 302 V C 0.104 176.176 176.094 -0.036 0.000 1.036 302 V CA -0.314 62.011 62.300 0.043 0.000 0.821 302 V CB 0.877 32.796 31.823 0.160 0.000 1.052 302 V HN 0.499 nan 8.190 nan 0.000 0.462 303 L N 4.560 125.766 121.223 -0.028 0.000 2.295 303 L HA 0.607 4.947 4.340 0.000 0.000 0.285 303 L C -0.006 176.742 176.870 -0.204 0.000 1.035 303 L CA -0.284 54.530 54.840 -0.043 0.000 0.806 303 L CB 1.542 43.665 42.059 0.106 0.000 1.214 303 L HN 0.582 nan 8.230 nan 0.000 0.426 304 Q N 2.887 122.559 119.800 -0.213 0.000 2.322 304 Q HA 0.719 5.059 4.340 0.000 0.000 0.265 304 Q C -1.347 174.478 176.000 -0.292 0.000 0.985 304 Q CA -0.617 55.033 55.803 -0.256 0.000 0.849 304 Q CB 2.060 30.752 28.738 -0.078 0.000 1.274 304 Q HN 0.781 nan 8.270 nan 0.000 0.449 305 A N 3.723 126.300 122.820 -0.405 0.000 2.343 305 A HA 0.441 4.761 4.320 0.000 0.000 0.316 305 A C -0.264 176.807 177.584 -0.855 0.000 1.104 305 A CA -0.207 51.340 52.037 -0.817 0.000 0.768 305 A CB 1.114 19.898 19.000 -0.360 0.000 1.213 305 A HN 1.036 nan 8.150 nan 0.000 0.456 306 D N 1.231 120.741 120.400 -1.483 0.000 2.911 306 D HA -0.152 4.488 4.640 0.000 0.000 0.227 306 D C 1.181 177.316 176.300 -0.276 0.000 1.164 306 D CA 2.868 56.544 54.000 -0.539 0.000 0.782 306 D CB -1.029 39.669 40.800 -0.171 0.000 1.094 306 D HN 2.187 nan 8.370 nan 0.000 0.425 307 G N -1.460 107.164 108.800 -0.294 0.000 2.184 307 G HA2 -0.388 3.573 3.960 0.000 0.000 0.264 307 G HA3 -0.388 3.573 3.960 0.000 0.000 0.264 307 G C 0.374 175.205 174.900 -0.115 0.000 0.975 307 G CA 0.669 45.670 45.100 -0.165 0.000 0.642 307 G HN 0.610 nan 8.290 nan 0.000 0.536 308 Q N 0.263 119.965 119.800 -0.163 0.000 2.500 308 Q HA 0.376 4.716 4.340 0.000 0.000 0.215 308 Q C -0.079 175.851 176.000 -0.117 0.000 1.062 308 Q CA -0.474 55.263 55.803 -0.111 0.000 0.996 308 Q CB 0.371 29.033 28.738 -0.126 0.000 1.239 308 Q HN 0.322 nan 8.270 nan 0.000 0.578 309 D N 2.025 122.361 120.400 -0.106 0.000 2.423 309 D HA 0.078 4.718 4.640 0.000 0.000 0.238 309 D C -2.142 173.896 176.300 -0.437 0.000 1.142 309 D CA -0.939 52.890 54.000 -0.284 0.000 0.884 309 D CB 0.137 40.934 40.800 -0.004 0.000 1.199 309 D HN 0.223 nan 8.370 nan 0.000 0.438 310 P HA 0.133 nan 4.420 nan 0.000 0.275 310 P C -0.747 176.303 177.300 -0.418 0.000 1.228 310 P CA -0.201 62.445 63.100 -0.758 0.000 0.786 310 P CB 1.025 31.828 31.700 -1.495 0.000 0.927 311 E N 0.527 120.526 120.200 -0.335 0.000 2.212 311 E HA 0.399 4.749 4.350 0.000 0.000 0.268 311 E C -0.738 175.558 176.600 -0.507 0.000 0.902 311 E CA -1.176 54.987 56.400 -0.394 0.000 0.779 311 E CB 1.924 31.384 29.700 -0.401 0.000 1.172 311 E HN 0.153 nan 8.360 nan 0.000 0.409 312 V N 3.308 122.876 119.914 -0.578 0.000 2.439 312 V HA 0.360 4.480 4.120 0.000 0.000 0.282 312 V C -0.765 174.928 176.094 -0.669 0.000 1.039 312 V CA -0.377 61.658 62.300 -0.441 0.000 0.913 312 V CB 0.051 31.728 31.823 -0.243 0.000 0.983 312 V HN 0.507 nan 8.190 nan 0.000 0.460 313 F N 1.992 121.864 119.950 -0.130 0.000 2.536 313 F HA 0.443 4.970 4.527 0.000 0.000 0.322 313 F C 0.383 176.144 175.800 -0.066 0.000 1.144 313 F CA -0.790 57.091 58.000 -0.199 0.000 0.924 313 F CB 1.535 40.334 39.000 -0.337 0.000 1.181 313 F HN 0.352 nan 8.300 nan 0.000 0.438 314 E N 3.469 123.742 120.200 0.123 0.000 2.360 314 E HA 0.236 4.587 4.350 0.000 0.000 0.269 314 E C -0.102 176.647 176.600 0.249 0.000 1.022 314 E CA -0.010 56.490 56.400 0.166 0.000 0.887 314 E CB 1.203 30.995 29.700 0.153 0.000 0.990 314 E HN 0.519 nan 8.360 nan 0.000 0.426 315 I N 5.264 125.964 120.570 0.216 0.000 2.352 315 I HA 0.105 4.275 4.170 0.000 0.000 0.290 315 I C -1.943 174.274 176.117 0.167 0.000 1.036 315 I CA -1.946 59.485 61.300 0.218 0.000 1.336 315 I CB 0.580 38.636 38.000 0.094 0.000 1.407 315 I HN 0.094 nan 8.210 nan 0.000 0.497 316 P HA -0.009 nan 4.420 nan 0.000 0.256 316 P C -1.970 175.378 177.300 0.081 0.000 1.173 316 P CA -0.614 62.561 63.100 0.125 0.000 0.768 316 P CB 0.052 31.817 31.700 0.109 0.000 0.758 317 P HA -0.239 nan 4.420 nan 0.000 0.218 317 P C 0.804 178.133 177.300 0.049 0.000 1.150 317 P CA 1.464 64.605 63.100 0.068 0.000 0.841 317 P CB 0.020 31.762 31.700 0.070 0.000 0.784 318 D N -1.149 119.277 120.400 0.042 0.000 2.149 318 D HA -0.126 4.514 4.640 0.000 0.000 0.198 318 D C 1.653 177.964 176.300 0.018 0.000 0.990 318 D CA 0.905 54.921 54.000 0.028 0.000 0.839 318 D CB -0.632 40.183 40.800 0.025 0.000 0.948 318 D HN 0.167 nan 8.370 nan 0.000 0.460 319 L N 0.099 121.331 121.223 0.014 0.000 2.465 319 L HA 0.021 4.362 4.340 0.000 0.000 0.224 319 L C 0.104 176.973 176.870 -0.002 0.000 1.145 319 L CA 0.080 54.918 54.840 -0.003 0.000 0.834 319 L CB 0.122 42.166 42.059 -0.025 0.000 0.944 319 L HN -0.108 nan 8.230 nan 0.000 0.451 320 V N 1.711 121.632 119.914 0.011 0.000 2.334 320 V HA 0.159 4.279 4.120 0.000 0.000 0.267 320 V C 0.001 176.113 176.094 0.030 0.000 1.040 320 V CA -0.532 61.777 62.300 0.014 0.000 0.866 320 V CB 1.286 33.123 31.823 0.023 0.000 1.019 320 V HN 0.019 nan 8.190 nan 0.000 0.468 321 L N 5.743 126.985 121.223 0.032 0.000 2.290 321 L HA 0.516 4.857 4.340 0.000 0.000 0.284 321 L C 0.080 176.971 176.870 0.035 0.000 1.078 321 L CA 0.558 55.411 54.840 0.022 0.000 0.815 321 L CB 0.678 42.744 42.059 0.012 0.000 1.162 321 L HN 0.680 nan 8.230 nan 0.000 0.435 322 E N 3.586 123.788 120.200 0.003 0.000 2.256 322 E HA 0.532 4.883 4.350 0.000 0.000 0.267 322 E C -1.379 175.158 176.600 -0.105 0.000 0.892 322 E CA -1.003 55.392 56.400 -0.008 0.000 0.775 322 E CB 2.483 32.203 29.700 0.034 0.000 1.207 322 E HN 0.376 nan 8.360 nan 0.000 0.420 323 V N 2.140 121.951 119.914 -0.172 0.000 2.370 323 V HA 0.210 4.331 4.120 0.000 0.000 0.283 323 V C -0.081 175.933 176.094 -0.134 0.000 1.023 323 V CA -0.687 61.443 62.300 -0.282 0.000 0.857 323 V CB 1.533 32.906 31.823 -0.750 0.000 0.985 323 V HN 0.700 nan 8.190 nan 0.000 0.443 324 T N 7.008 121.495 114.554 -0.111 0.000 2.727 324 T HA 0.356 4.706 4.350 0.000 0.000 0.295 324 T C 0.325 175.010 174.700 -0.026 0.000 0.915 324 T CA -0.366 61.693 62.100 -0.069 0.000 1.066 324 T CB 0.376 69.212 68.868 -0.054 0.000 0.891 324 T HN 0.367 nan 8.240 nan 0.000 0.516 336 L N -0.053 121.212 121.223 0.070 0.000 2.678 336 L HA 0.342 4.682 4.340 0.000 0.000 0.211 336 L C 1.133 178.066 176.870 0.104 0.000 1.043 336 L CA 0.870 55.756 54.840 0.076 0.000 0.881 336 L CB 0.450 42.553 42.059 0.073 0.000 1.361 336 L HN 0.877 nan 8.230 nan 0.000 0.484 337 G N 1.054 109.923 108.800 0.115 0.000 2.203 337 G HA2 -0.175 3.785 3.960 0.000 0.000 0.231 337 G HA3 -0.175 3.785 3.960 0.000 0.000 0.231 337 G C -0.325 174.732 174.900 0.262 0.000 1.058 337 G CA 0.184 45.386 45.100 0.170 0.000 0.781 337 G HN 0.144 nan 8.290 nan 0.000 0.496 338 L N -1.701 119.621 121.223 0.164 0.000 2.388 338 L HA 0.857 5.198 4.340 0.000 0.000 0.264 338 L C 0.082 176.850 176.870 -0.171 0.000 0.998 338 L CA -1.212 53.704 54.840 0.126 0.000 0.817 338 L CB 2.258 44.443 42.059 0.209 0.000 1.338 338 L HN 0.083 nan 8.230 nan 0.000 0.414 339 K N 0.668 120.713 120.400 -0.591 0.000 2.439 339 K HA 0.644 4.964 4.320 0.000 0.000 0.260 339 K C -1.854 174.709 176.600 -0.061 0.000 1.032 339 K CA -0.818 55.197 56.287 -0.452 0.000 0.882 339 K CB 2.987 35.038 32.500 -0.749 0.000 1.420 339 K HN 0.530 nan 8.250 nan 0.000 0.455 340 W N 2.154 123.391 121.300 -0.105 0.000 3.901 340 W HA 0.129 4.789 4.660 0.001 0.000 0.274 340 W C -1.467 175.056 176.519 0.007 0.000 1.278 340 W CA -0.752 56.611 57.345 0.032 0.000 1.235 340 W CB 0.707 30.134 29.460 -0.056 0.000 1.261 340 W HN 0.608 nan 8.180 nan 0.000 0.546 341 Y N 2.044 122.194 120.300 -0.250 0.000 2.578 341 Y HA 0.429 4.980 4.550 0.000 0.000 0.339 341 Y C 0.903 176.973 175.900 0.282 0.000 1.231 341 Y CA 0.613 58.662 58.100 -0.084 0.000 1.461 341 Y CB 0.140 38.419 38.460 -0.300 0.000 1.323 341 Y HN 0.345 nan 8.280 nan 0.000 0.590 342 A N 2.951 125.968 122.820 0.327 0.000 2.016 342 A HA 0.062 4.382 4.320 0.000 0.000 0.217 342 A C 0.547 178.406 177.584 0.458 0.000 1.162 342 A CA 0.295 52.558 52.037 0.376 0.000 0.662 342 A CB -0.261 18.815 19.000 0.127 0.000 0.812 342 A HN 0.689 nan 8.150 nan 0.000 0.450 343 L N 1.898 123.342 121.223 0.369 0.000 2.264 343 L HA 0.414 4.754 4.340 0.000 0.000 0.287 343 L C -2.570 174.389 176.870 0.149 0.000 1.039 343 L CA -2.161 52.806 54.840 0.212 0.000 0.829 343 L CB 1.565 43.690 42.059 0.111 0.000 1.211 343 L HN -0.042 nan 8.230 nan 0.000 0.427 344 P HA 0.327 nan 4.420 nan 0.000 0.284 344 P C -1.388 175.813 177.300 -0.165 0.000 1.432 344 P CA -0.304 62.656 63.100 -0.232 0.000 0.929 344 P CB 1.233 32.445 31.700 -0.814 0.000 1.158 345 A N 4.477 127.198 122.820 -0.166 0.000 2.310 345 A HA 0.437 4.757 4.320 0.000 0.000 0.304 345 A C -0.101 177.246 177.584 -0.394 0.000 1.231 345 A CA -0.699 51.177 52.037 -0.269 0.000 0.799 345 A CB 0.937 19.776 19.000 -0.270 0.000 1.162 345 A HN 0.296 nan 8.150 nan 0.000 0.486 346 V N 2.444 121.980 119.914 -0.630 0.000 2.479 346 V HA 0.315 4.435 4.120 0.000 0.000 0.281 346 V C 1.244 176.876 176.094 -0.771 0.000 1.031 346 V CA 1.027 62.882 62.300 -0.742 0.000 1.038 346 V CB 0.876 32.067 31.823 -1.053 0.000 0.981 346 V HN 1.068 nan 8.190 nan 0.000 0.478 347 A N 4.262 126.811 122.820 -0.452 0.000 2.324 347 A HA 0.144 4.465 4.320 0.000 0.000 0.220 347 A C 1.338 178.803 177.584 -0.200 0.000 1.209 347 A CA 0.287 52.134 52.037 -0.316 0.000 0.918 347 A CB -0.090 18.768 19.000 -0.238 0.000 0.959 347 A HN 0.832 nan 8.150 nan 0.000 0.507 348 N N -0.759 117.826 118.700 -0.193 0.000 2.235 348 N HA 0.219 4.959 4.740 0.000 0.000 0.209 348 N C 0.159 175.639 175.510 -0.049 0.000 1.122 348 N CA -0.074 52.918 53.050 -0.097 0.000 0.845 348 N CB -0.334 38.100 38.487 -0.087 0.000 1.004 348 N HN 0.376 nan 8.380 nan 0.000 0.499 349 M N 0.362 119.920 119.600 -0.071 0.000 2.267 349 M HA 0.345 4.825 4.480 0.000 0.000 0.303 349 M C -0.409 175.963 176.300 0.120 0.000 1.164 349 M CA -0.835 54.470 55.300 0.009 0.000 1.060 349 M CB 1.680 34.271 32.600 -0.014 0.000 1.455 349 M HN 0.089 nan 8.290 nan 0.000 0.483 350 L N 2.052 123.388 121.223 0.189 0.000 2.341 350 L HA 0.568 4.909 4.340 0.000 0.000 0.278 350 L C -1.555 175.518 176.870 0.337 0.000 1.005 350 L CA -1.022 53.965 54.840 0.246 0.000 0.818 350 L CB 1.520 43.694 42.059 0.192 0.000 1.259 350 L HN 0.578 nan 8.230 nan 0.000 0.418 351 L N 4.824 126.256 121.223 0.347 0.000 2.264 351 L HA 0.468 4.808 4.340 0.000 0.000 0.289 351 L C -0.424 176.596 176.870 0.249 0.000 1.044 351 L CA 0.362 55.350 54.840 0.247 0.000 0.807 351 L CB 1.066 43.229 42.059 0.173 0.000 1.192 351 L HN 0.637 nan 8.230 nan 0.000 0.425 352 E N 4.820 125.123 120.200 0.171 0.000 2.151 352 E HA 0.485 4.835 4.350 0.000 0.000 0.275 352 E C -1.850 174.768 176.600 0.030 0.000 0.936 352 E CA -0.401 56.095 56.400 0.160 0.000 0.777 352 E CB 1.859 31.747 29.700 0.313 0.000 1.108 352 E HN 0.510 nan 8.360 nan 0.000 0.401 353 V N 3.415 123.316 119.914 -0.021 0.000 2.697 353 V HA 0.474 4.595 4.120 0.000 0.000 0.300 353 V C 0.268 176.242 176.094 -0.200 0.000 1.115 353 V CA 0.480 62.660 62.300 -0.199 0.000 0.912 353 V CB 1.176 32.776 31.823 -0.373 0.000 1.024 353 V HN 0.865 nan 8.190 nan 0.000 0.431 354 G N 4.502 113.251 108.800 -0.085 0.000 2.341 354 G HA2 0.065 4.025 3.960 0.000 0.000 0.292 354 G HA3 0.065 4.025 3.960 0.000 0.000 0.292 354 G C 1.605 176.643 174.900 0.230 0.000 1.021 354 G CA 1.369 46.580 45.100 0.185 0.000 0.905 354 G HN 2.717 nan 8.290 nan 0.000 0.508 355 G N -1.932 106.896 108.800 0.047 0.000 2.253 355 G HA2 -0.263 3.697 3.960 0.000 0.000 0.251 355 G HA3 -0.263 3.697 3.960 0.000 0.000 0.251 355 G C 0.605 175.483 174.900 -0.036 0.000 0.998 355 G CA 0.560 45.657 45.100 -0.006 0.000 0.621 355 G HN 1.283 nan 8.290 nan 0.000 0.524 356 L N 0.709 121.893 121.223 -0.065 0.000 2.418 356 L HA 0.603 4.944 4.340 0.000 0.000 0.265 356 L C 0.376 177.127 176.870 -0.198 0.000 1.143 356 L CA -0.200 54.510 54.840 -0.216 0.000 0.809 356 L CB 0.885 42.738 42.059 -0.343 0.000 1.124 356 L HN 0.242 nan 8.230 nan 0.000 0.456 357 E N 2.016 122.014 120.200 -0.337 0.000 2.246 357 E HA 0.383 4.734 4.350 0.000 0.000 0.266 357 E C -1.620 174.779 176.600 -0.335 0.000 0.880 357 E CA -0.428 55.858 56.400 -0.190 0.000 0.762 357 E CB 1.977 31.606 29.700 -0.118 0.000 1.180 357 E HN 0.248 nan 8.360 nan 0.000 0.416 358 F N 3.090 123.047 119.950 0.012 0.000 2.359 358 F HA 0.310 4.837 4.527 0.000 0.000 0.369 358 F C -1.837 174.019 175.800 0.092 0.000 1.084 358 F CA -2.230 55.796 58.000 0.044 0.000 1.096 358 F CB 1.375 40.394 39.000 0.031 0.000 1.335 358 F HN 0.343 nan 8.300 nan 0.000 0.457 359 P HA -0.054 nan 4.420 nan 0.000 0.226 359 P C -0.040 177.378 177.300 0.196 0.000 1.153 359 P CA 0.704 63.903 63.100 0.165 0.000 0.777 359 P CB 0.449 32.223 31.700 0.122 0.000 0.794 360 A N 0.181 123.168 122.820 0.278 0.000 2.323 360 A HA 0.542 4.862 4.320 0.000 0.000 0.305 360 A C -0.181 177.654 177.584 0.419 0.000 1.275 360 A CA -0.437 51.789 52.037 0.315 0.000 0.804 360 A CB 0.101 19.282 19.000 0.302 0.000 1.152 360 A HN 0.292 nan 8.150 nan 0.000 0.487 361 C N 0.873 120.349 119.300 0.293 0.000 3.253 361 C HA 0.448 4.908 4.460 0.000 0.000 0.230 361 C C -2.878 172.187 174.990 0.125 0.000 1.124 361 C CA -1.612 57.533 59.018 0.211 0.000 1.143 361 C CB -0.279 27.575 27.740 0.190 0.000 1.794 361 C HN 0.575 nan 8.230 nan 0.000 0.617 362 P HA 0.334 nan 4.420 nan 0.000 0.268 362 P C -0.546 176.724 177.300 -0.051 0.000 1.204 362 P CA 0.944 63.951 63.100 -0.155 0.000 0.768 362 P CB 0.562 32.154 31.700 -0.180 0.000 0.842 363 F N 0.640 120.486 119.950 -0.173 0.000 2.650 363 F HA 0.719 5.246 4.527 0.000 0.000 0.320 363 F C -0.603 175.096 175.800 -0.169 0.000 1.091 363 F CA -1.153 56.759 58.000 -0.147 0.000 0.962 363 F CB 1.638 40.395 39.000 -0.405 0.000 1.363 363 F HN 0.385 nan 8.300 nan 0.000 0.482 364 N N -0.546 118.256 118.700 0.170 0.000 2.708 364 N HA 0.692 5.432 4.740 0.000 0.000 0.257 364 N C -1.285 174.182 175.510 -0.072 0.000 1.373 364 N CA -0.426 52.646 53.050 0.036 0.000 0.843 364 N CB 1.808 40.350 38.487 0.091 0.000 1.503 364 N HN 1.111 nan 8.380 nan 0.000 0.504 365 G N -0.950 107.778 108.800 -0.120 0.000 3.137 365 G HA2 0.691 4.651 3.960 0.000 0.000 0.196 365 G HA3 0.691 4.651 3.960 0.000 0.000 0.196 365 G C -1.951 172.922 174.900 -0.046 0.000 1.135 365 G CA -0.678 44.262 45.100 -0.266 0.000 0.803 365 G HN 0.709 nan 8.290 nan 0.000 0.619 366 W N -1.602 119.699 121.300 0.001 0.000 2.962 366 W HA 0.811 5.471 4.660 0.000 0.000 0.341 366 W C -1.375 175.134 176.519 -0.018 0.000 1.155 366 W CA -2.078 55.269 57.345 0.004 0.000 1.165 366 W CB 0.366 29.877 29.460 0.084 0.000 1.435 366 W HN 0.446 nan 8.180 nan 0.000 0.546 367 Y N 2.100 122.606 120.300 0.345 0.000 2.511 367 Y HA 0.028 4.579 4.550 0.000 0.000 0.347 367 Y C 1.718 177.684 175.900 0.111 0.000 1.257 367 Y CA 0.018 58.195 58.100 0.129 0.000 1.469 367 Y CB 0.635 39.062 38.460 -0.054 0.000 1.353 367 Y HN 0.321 nan 8.280 nan 0.000 0.617 368 M N 0.550 120.298 119.600 0.246 0.000 2.466 368 M HA 0.132 4.612 4.480 0.000 0.000 0.265 368 M C 1.813 178.101 176.300 -0.020 0.000 1.122 368 M CA 1.190 56.555 55.300 0.109 0.000 1.157 368 M CB -0.764 31.880 32.600 0.073 0.000 1.352 368 M HN 1.029 nan 8.290 nan 0.000 0.464 369 G N 0.002 108.727 108.800 -0.126 0.000 2.317 369 G HA2 -0.269 3.691 3.960 0.000 0.000 0.227 369 G HA3 -0.269 3.691 3.960 0.000 0.000 0.227 369 G C 1.081 175.846 174.900 -0.225 0.000 1.042 369 G CA 0.809 45.731 45.100 -0.296 0.000 0.623 369 G HN 0.329 nan 8.290 nan 0.000 0.509 370 T N 1.586 116.065 114.554 -0.125 0.000 3.077 370 T HA 0.095 4.445 4.350 0.000 0.000 0.269 370 T C 1.814 176.454 174.700 -0.100 0.000 1.146 370 T CA 2.072 64.119 62.100 -0.088 0.000 1.091 370 T CB -0.139 68.705 68.868 -0.039 0.000 0.892 370 T HN 0.846 nan 8.240 nan 0.000 0.533 371 E N -0.006 120.102 120.200 -0.153 0.000 2.603 371 E HA 0.068 4.419 4.350 0.000 0.000 0.218 371 E C 0.543 176.957 176.600 -0.310 0.000 0.878 371 E CA -0.168 56.143 56.400 -0.149 0.000 1.348 371 E CB -0.618 29.067 29.700 -0.024 0.000 1.318 371 E HN 0.396 nan 8.360 nan 0.000 0.673 372 I N 3.519 123.731 120.570 -0.596 0.000 3.581 372 I HA -0.145 4.025 4.170 0.000 0.000 0.304 372 I C 1.087 176.633 176.117 -0.952 0.000 1.244 372 I CA 1.149 61.784 61.300 -1.108 0.000 1.418 372 I CB -0.123 37.102 38.000 -1.291 0.000 1.503 372 I HN 0.184 nan 8.210 nan 0.000 0.571 373 G N 6.459 114.829 108.800 -0.717 0.000 2.729 373 G HA2 0.098 4.059 3.960 0.000 0.000 0.275 373 G HA3 0.098 4.059 3.960 0.000 0.000 0.275 373 G C 0.582 175.236 174.900 -0.409 0.000 0.677 373 G CA -0.424 44.452 45.100 -0.373 0.000 2.102 373 G HN 0.495 nan 8.290 nan 0.000 0.567 374 V N 2.677 122.352 119.914 -0.399 0.000 1.984 374 V HA 0.044 4.164 4.120 0.000 0.000 0.272 374 V C 1.644 177.713 176.094 -0.042 0.000 1.706 374 V CA -0.071 62.164 62.300 -0.107 0.000 1.644 374 V CB -0.866 30.945 31.823 -0.019 0.000 1.509 374 V HN 0.813 nan 8.190 nan 0.000 0.511 375 R N -0.681 119.680 120.500 -0.232 0.000 2.547 375 R HA 0.160 4.500 4.340 0.000 0.000 0.258 375 R C -0.880 174.960 176.300 -0.767 0.000 1.115 375 R CA -0.233 55.329 56.100 -0.897 0.000 1.152 375 R CB -0.268 29.682 30.300 -0.583 0.000 1.221 375 R HN 0.344 nan 8.270 nan 0.000 0.539 376 D N 2.291 122.539 120.400 -0.253 0.000 2.564 376 D HA 0.150 4.790 4.640 0.000 0.000 0.226 376 D C -0.691 175.641 176.300 0.054 0.000 1.149 376 D CA -0.054 53.911 54.000 -0.058 0.000 0.994 376 D CB 0.035 40.884 40.800 0.082 0.000 1.029 376 D HN 0.272 nan 8.370 nan 0.000 0.517 377 F N -0.910 119.080 119.950 0.066 0.000 2.664 377 F HA 0.630 5.158 4.527 0.000 0.000 0.317 377 F C 0.212 176.036 175.800 0.040 0.000 1.108 377 F CA -2.612 55.419 58.000 0.051 0.000 0.957 377 F CB 0.791 39.818 39.000 0.044 0.000 1.365 377 F HN 0.128 nan 8.300 nan 0.000 0.475 378 C N -2.068 117.419 119.300 0.313 0.000 4.029 378 C HA 0.256 4.716 4.460 0.000 0.000 0.358 378 C C -0.224 174.797 174.990 0.051 0.000 2.954 378 C CA -0.587 58.502 59.018 0.119 0.000 1.572 378 C CB -1.647 26.157 27.740 0.107 0.000 2.866 378 C HN 0.767 nan 8.230 nan 0.000 0.327 379 D N 2.353 122.792 120.400 0.065 0.000 2.403 379 D HA 0.067 4.708 4.640 0.000 0.000 0.260 379 D C 1.572 177.841 176.300 -0.051 0.000 1.243 379 D CA 0.852 54.873 54.000 0.035 0.000 0.918 379 D CB 0.162 41.030 40.800 0.113 0.000 0.939 379 D HN 0.650 nan 8.370 nan 0.000 0.507 380 T N -0.200 114.308 114.554 -0.076 0.000 3.051 380 T HA -0.092 4.259 4.350 0.000 0.000 0.269 380 T C 1.223 175.902 174.700 -0.036 0.000 1.127 380 T CA 0.261 62.313 62.100 -0.079 0.000 1.107 380 T CB 0.181 69.005 68.868 -0.074 0.000 0.898 380 T HN 0.209 nan 8.240 nan 0.000 0.517 407 R N 0.237 120.732 120.500 -0.008 0.000 1.855 407 R HA 0.791 5.131 4.340 0.000 0.000 0.168 407 R C 1.309 177.602 176.300 -0.011 0.000 1.791 407 R CA 2.221 58.316 56.100 -0.008 0.000 1.428 407 R CB -1.270 29.025 30.300 -0.007 0.000 1.037 407 R HN 0.582 nan 8.270 nan 0.000 0.483 408 A N -1.674 121.138 122.820 -0.014 0.000 1.485 408 A HA 0.334 4.654 4.320 0.000 0.000 0.211 408 A C 0.378 177.947 177.584 -0.024 0.000 1.759 408 A CA 0.576 52.602 52.037 -0.018 0.000 1.385 408 A CB -0.120 18.870 19.000 -0.018 0.000 1.293 408 A HN 0.456 nan 8.150 nan 0.000 0.400 409 V N 3.375 123.276 119.914 -0.023 0.000 2.180 409 V HA 0.200 4.320 4.120 0.000 0.000 0.238 409 V C 0.433 176.513 176.094 -0.024 0.000 1.337 409 V CA 1.371 63.655 62.300 -0.027 0.000 1.338 409 V CB -0.722 31.088 31.823 -0.021 0.000 1.431 409 V HN 0.486 nan 8.190 nan 0.000 0.498 410 T N 1.450 115.988 114.554 -0.027 0.000 3.266 410 T HA 0.160 4.510 4.350 0.000 0.000 0.278 410 T C 0.536 175.221 174.700 -0.026 0.000 1.010 410 T CA -0.229 61.858 62.100 -0.022 0.000 0.909 410 T CB -0.107 68.750 68.868 -0.018 0.000 1.122 410 T HN 0.614 nan 8.240 nan 0.000 0.536 411 E N 3.070 123.250 120.200 -0.034 0.000 1.944 411 E HA 0.181 4.531 4.350 0.000 0.000 0.272 411 E C 0.719 177.303 176.600 -0.027 0.000 1.195 411 E CA -0.279 56.100 56.400 -0.035 0.000 0.926 411 E CB 0.211 29.879 29.700 -0.053 0.000 1.051 411 E HN 0.629 nan 8.360 nan 0.000 0.404 412 I N 0.610 121.166 120.570 -0.022 0.000 3.433 412 I HA 0.088 4.258 4.170 0.000 0.000 0.265 412 I C 0.117 176.216 176.117 -0.028 0.000 1.186 412 I CA -0.479 60.808 61.300 -0.022 0.000 1.008 412 I CB 0.429 38.420 38.000 -0.016 0.000 1.552 412 I HN 0.249 nan 8.210 nan 0.000 0.790 413 N N -0.153 118.527 118.700 -0.033 0.000 2.536 413 N HA 0.274 5.014 4.740 0.000 0.000 0.286 413 N C 0.267 175.756 175.510 -0.035 0.000 1.577 413 N CA -0.370 52.649 53.050 -0.052 0.000 0.883 413 N CB 0.909 39.347 38.487 -0.083 0.000 1.390 413 N HN 0.412 nan 8.380 nan 0.000 0.491 414 V N 0.624 120.532 119.914 -0.010 0.000 2.229 414 V HA -0.176 3.944 4.120 0.000 0.000 0.243 414 V C 2.487 178.616 176.094 0.058 0.000 1.042 414 V CA 2.285 64.593 62.300 0.015 0.000 1.000 414 V CB -0.819 31.008 31.823 0.006 0.000 0.637 414 V HN 0.508 nan 8.190 nan 0.000 0.446 415 A N -0.316 122.544 122.820 0.067 0.000 1.997 415 A HA -0.216 4.104 4.320 0.000 0.000 0.221 415 A C 2.349 180.033 177.584 0.168 0.000 1.172 415 A CA 2.357 54.482 52.037 0.147 0.000 0.645 415 A CB -0.758 18.308 19.000 0.110 0.000 0.813 415 A HN 0.368 nan 8.150 nan 0.000 0.454 416 V N -0.220 119.740 119.914 0.077 0.000 2.270 416 V HA -0.207 3.913 4.120 0.000 0.000 0.245 416 V C 2.487 178.625 176.094 0.072 0.000 1.043 416 V CA 1.613 63.945 62.300 0.054 0.000 1.014 416 V CB -0.706 31.043 31.823 -0.123 0.000 0.645 416 V HN 0.540 nan 8.190 nan 0.000 0.447 417 L N 0.228 121.461 121.223 0.017 0.000 1.990 417 L HA -0.264 4.077 4.340 0.000 0.000 0.213 417 L C 2.613 179.559 176.870 0.128 0.000 1.072 417 L CA 2.999 57.860 54.840 0.034 0.000 0.755 417 L CB -1.366 40.710 42.059 0.029 0.000 0.889 417 L HN 0.668 nan 8.230 nan 0.000 0.432 418 H N -1.314 117.793 119.070 0.062 0.000 2.326 418 H HA -0.135 4.422 4.556 0.000 0.000 0.301 418 H C 2.496 177.883 175.328 0.098 0.000 1.081 418 H CA 2.038 58.126 56.048 0.067 0.000 1.334 418 H CB -0.103 29.685 29.762 0.044 0.000 1.385 418 H HN 0.220 nan 8.280 nan 0.000 0.504 419 S N -0.946 114.646 115.700 -0.180 0.000 2.359 419 S HA -0.170 4.301 4.470 0.000 0.000 0.224 419 S C 1.943 176.514 174.600 -0.048 0.000 1.035 419 S CA 1.485 59.568 58.200 -0.194 0.000 1.018 419 S CB -0.628 62.596 63.200 0.039 0.000 0.876 419 S HN 0.427 nan 8.310 nan 0.000 0.448 420 F N 1.773 121.669 119.950 -0.091 0.000 2.134 420 F HA -0.027 4.500 4.527 0.001 0.000 0.299 420 F C 2.719 178.489 175.800 -0.049 0.000 1.097 420 F CA 1.522 59.499 58.000 -0.038 0.000 1.264 420 F CB -0.669 38.336 39.000 0.008 0.000 1.001 420 F HN 0.313 nan 8.300 nan 0.000 0.479 421 Q N -0.245 119.634 119.800 0.133 0.000 2.124 421 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 421 Q C 1.953 177.948 176.000 -0.008 0.000 0.977 421 Q CA 1.132 56.971 55.803 0.059 0.000 0.850 421 Q CB -0.101 28.676 28.738 0.064 0.000 0.901 421 Q HN 0.167 nan 8.270 nan 0.000 0.429 422 K N 0.555 120.907 120.400 -0.079 0.000 2.296 422 K HA -0.048 4.272 4.320 0.000 0.000 0.200 422 K C 1.351 177.903 176.600 -0.080 0.000 1.048 422 K CA 0.858 57.091 56.287 -0.090 0.000 0.966 422 K CB 0.165 32.566 32.500 -0.166 0.000 0.754 422 K HN 0.330 nan 8.250 nan 0.000 0.466 423 Q N 0.570 120.313 119.800 -0.095 0.000 2.280 423 Q HA 0.126 4.466 4.340 0.000 0.000 0.201 423 Q C -0.632 175.322 176.000 -0.077 0.000 0.890 423 Q CA -0.291 55.453 55.803 -0.098 0.000 0.947 423 Q CB 0.293 28.941 28.738 -0.149 0.000 1.081 423 Q HN 0.222 nan 8.270 nan 0.000 0.502 424 N N 0.365 119.037 118.700 -0.047 0.000 2.738 424 N HA -0.143 4.597 4.740 0.000 0.000 0.249 424 N C -1.317 174.178 175.510 -0.025 0.000 1.047 424 N CA 0.502 53.536 53.050 -0.026 0.000 0.707 424 N CB -1.143 37.328 38.487 -0.027 0.000 0.937 424 N HN 0.009 nan 8.380 nan 0.000 0.545 425 V N 1.041 120.951 119.914 -0.006 0.000 2.417 425 V HA 0.231 4.351 4.120 0.000 0.000 0.291 425 V C 0.806 176.991 176.094 0.151 0.000 1.024 425 V CA -0.597 61.722 62.300 0.031 0.000 0.861 425 V CB 2.009 33.773 31.823 -0.098 0.000 0.985 425 V HN 0.182 nan 8.190 nan 0.000 0.436 426 T N 6.433 121.021 114.554 0.056 0.000 2.908 426 T HA 0.349 4.699 4.350 0.000 0.000 0.301 426 T C -0.263 174.472 174.700 0.059 0.000 1.019 426 T CA 0.862 62.907 62.100 -0.093 0.000 1.152 426 T CB 0.082 68.712 68.868 -0.397 0.000 0.966 426 T HN 0.506 nan 8.240 nan 0.000 0.540 427 I N 2.793 123.349 120.570 -0.024 0.000 2.802 427 I HA 0.419 4.589 4.170 0.000 0.000 0.298 427 I C -0.267 175.888 176.117 0.064 0.000 1.176 427 I CA -1.163 60.195 61.300 0.096 0.000 1.025 427 I CB 2.085 40.095 38.000 0.015 0.000 1.243 427 I HN 0.525 nan 8.210 nan 0.000 0.424 428 M N 5.907 125.672 119.600 0.275 0.000 3.593 428 M HA 0.161 4.641 4.480 0.000 0.000 0.204 428 M C -0.614 175.727 176.300 0.069 0.000 1.569 428 M CA -0.100 55.367 55.300 0.279 0.000 1.694 428 M CB -1.479 31.336 32.600 0.359 0.000 1.149 428 M HN 0.508 nan 8.290 nan 0.000 0.552 429 D N -1.153 119.256 120.400 0.016 0.000 2.478 429 D HA 0.090 4.731 4.640 0.000 0.000 0.274 429 D C 0.752 177.019 176.300 -0.055 0.000 1.234 429 D CA 0.005 53.974 54.000 -0.052 0.000 1.069 429 D CB 0.180 40.990 40.800 0.016 0.000 1.113 429 D HN 0.519 nan 8.370 nan 0.000 0.571 430 H N -2.498 116.621 119.070 0.082 0.000 2.389 430 H HA -0.131 4.425 4.556 0.000 0.000 0.299 430 H C 1.859 177.246 175.328 0.098 0.000 1.081 430 H CA 1.772 57.867 56.048 0.078 0.000 1.345 430 H CB -0.070 29.731 29.762 0.064 0.000 1.393 430 H HN 0.520 nan 8.280 nan 0.000 0.520 431 H N 0.105 119.257 119.070 0.136 0.000 2.321 431 H HA -0.116 4.440 4.556 0.000 0.000 0.300 431 H C 1.514 176.881 175.328 0.066 0.000 1.087 431 H CA 1.762 57.860 56.048 0.084 0.000 1.319 431 H CB 0.139 29.930 29.762 0.048 0.000 1.379 431 H HN 0.273 nan 8.280 nan 0.000 0.501 432 T N 1.005 115.448 114.554 -0.184 0.000 2.746 432 T HA -0.070 4.281 4.350 0.000 0.000 0.267 432 T C 2.282 176.974 174.700 -0.014 0.000 1.039 432 T CA 1.213 63.171 62.100 -0.236 0.000 1.142 432 T CB -0.583 68.170 68.868 -0.191 0.000 0.866 432 T HN 0.521 nan 8.240 nan 0.000 0.444 433 A N 1.080 123.954 122.820 0.089 0.000 1.883 433 A HA -0.138 4.182 4.320 0.000 0.000 0.217 433 A C 2.586 180.259 177.584 0.149 0.000 1.186 433 A CA 2.266 54.396 52.037 0.154 0.000 0.624 433 A CB -1.155 17.922 19.000 0.127 0.000 0.822 433 A HN 0.446 nan 8.150 nan 0.000 0.444 434 S N -1.253 114.512 115.700 0.109 0.000 2.355 434 S HA -0.165 4.305 4.470 0.000 0.000 0.222 434 S C 2.132 176.804 174.600 0.121 0.000 1.031 434 S CA 1.515 59.789 58.200 0.124 0.000 0.993 434 S CB -0.362 62.903 63.200 0.108 0.000 0.859 434 S HN 0.538 nan 8.310 nan 0.000 0.453 435 E N 1.230 121.423 120.200 -0.012 0.000 2.051 435 E HA -0.098 4.252 4.350 0.000 0.000 0.192 435 E C 2.392 179.011 176.600 0.032 0.000 0.991 435 E CA 1.553 57.922 56.400 -0.052 0.000 0.799 435 E CB -0.556 28.972 29.700 -0.287 0.000 0.748 435 E HN 0.695 nan 8.360 nan 0.000 0.449 436 S N -0.152 115.602 115.700 0.091 0.000 2.399 436 S HA -0.142 4.328 4.470 0.000 0.000 0.231 436 S C 2.051 176.758 174.600 0.178 0.000 1.022 436 S CA 0.887 59.203 58.200 0.195 0.000 0.983 436 S CB -0.668 62.785 63.200 0.421 0.000 0.803 436 S HN 0.273 nan 8.310 nan 0.000 0.480 437 F N 1.803 121.788 119.950 0.057 0.000 2.206 437 F HA 0.173 4.700 4.527 0.000 0.000 0.298 437 F C 2.394 178.228 175.800 0.055 0.000 1.090 437 F CA 1.073 59.100 58.000 0.045 0.000 1.323 437 F CB -0.308 38.710 39.000 0.031 0.000 1.028 437 F HN 0.100 nan 8.300 nan 0.000 0.492 438 M N 0.268 119.908 119.600 0.068 0.000 2.117 438 M HA -0.230 4.250 4.480 0.000 0.000 0.262 438 M C 2.104 178.340 176.300 -0.108 0.000 1.065 438 M CA 1.737 57.021 55.300 -0.027 0.000 1.114 438 M CB -0.724 31.900 32.600 0.040 0.000 1.361 438 M HN 0.136 nan 8.290 nan 0.000 0.408 439 K N -1.373 118.994 120.400 -0.056 0.000 2.097 439 K HA -0.224 4.096 4.320 0.000 0.000 0.206 439 K C 1.864 178.384 176.600 -0.133 0.000 1.049 439 K CA 1.548 57.797 56.287 -0.063 0.000 0.933 439 K CB -0.445 32.056 32.500 0.001 0.000 0.717 439 K HN 0.373 nan 8.250 nan 0.000 0.442 440 H N 0.791 119.687 119.070 -0.289 0.000 2.326 440 H HA -0.028 4.528 4.556 0.000 0.000 0.301 440 H C 1.910 176.951 175.328 -0.478 0.000 1.081 440 H CA 1.626 57.412 56.048 -0.436 0.000 1.334 440 H CB 0.097 29.532 29.762 -0.544 0.000 1.385 440 H HN -0.041 nan 8.280 nan 0.000 0.504 441 M N 0.512 119.738 119.600 -0.622 0.000 2.213 441 M HA -0.126 4.354 4.480 0.000 0.000 0.263 441 M C 1.964 178.047 176.300 -0.361 0.000 1.062 441 M CA 1.409 56.378 55.300 -0.551 0.000 1.105 441 M CB -0.807 31.523 32.600 -0.449 0.000 1.385 441 M HN 0.519 nan 8.290 nan 0.000 0.417 442 Q N -0.502 119.132 119.800 -0.277 0.000 2.297 442 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 442 Q C 1.449 177.333 176.000 -0.194 0.000 0.962 442 Q CA 0.902 56.594 55.803 -0.185 0.000 0.879 442 Q CB -0.290 28.373 28.738 -0.125 0.000 0.947 442 Q HN 0.673 nan 8.270 nan 0.000 0.462 443 N N 0.324 118.861 118.700 -0.270 0.000 2.459 443 N HA -0.073 4.667 4.740 0.000 0.000 0.181 443 N C 0.547 175.913 175.510 -0.241 0.000 1.046 443 N CA 0.046 52.948 53.050 -0.247 0.000 0.904 443 N CB 0.306 38.608 38.487 -0.308 0.000 0.964 443 N HN 0.242 nan 8.380 nan 0.000 0.444 479 L N 3.464 124.564 121.223 -0.205 0.000 2.313 479 L HA 0.852 5.192 4.340 0.000 0.000 0.283 479 L C -0.132 176.674 176.870 -0.107 0.000 1.013 479 L CA -0.081 54.655 54.840 -0.173 0.000 0.816 479 L CB 1.915 43.819 42.059 -0.258 0.000 1.236 479 L HN 0.731 nan 8.230 nan 0.000 0.419 480 S N 4.771 120.475 115.700 0.006 0.000 2.546 480 S HA 0.613 5.084 4.470 0.000 0.000 0.272 480 S C -2.668 171.966 174.600 0.057 0.000 1.140 480 S CA -1.047 57.186 58.200 0.056 0.000 0.920 480 S CB 2.111 65.366 63.200 0.092 0.000 1.083 480 S HN 0.240 nan 8.310 nan 0.000 0.476 481 P HA 0.495 nan 4.420 nan 0.000 0.273 481 P C -1.321 175.944 177.300 -0.058 0.000 1.250 481 P CA -0.142 62.912 63.100 -0.076 0.000 0.793 481 P CB 0.283 31.856 31.700 -0.211 0.000 1.011 482 F N -0.040 119.692 119.950 -0.363 0.000 2.688 482 F HA 0.389 4.916 4.527 0.000 0.000 0.308 482 F C -1.662 173.812 175.800 -0.542 0.000 1.117 482 F CA -0.698 57.007 58.000 -0.491 0.000 0.976 482 F CB 1.064 39.765 39.000 -0.499 0.000 1.291 482 F HN 0.158 nan 8.300 nan 0.000 0.439 483 Y N 4.395 124.215 120.300 -0.799 0.000 2.367 483 Y HA 0.448 4.998 4.550 0.000 0.000 0.342 483 Y C -0.841 174.717 175.900 -0.570 0.000 0.979 483 Y CA -0.691 57.103 58.100 -0.511 0.000 1.161 483 Y CB 0.380 38.529 38.460 -0.519 0.000 1.155 483 Y HN 0.367 nan 8.280 nan 0.000 0.503 484 Y N 1.463 121.783 120.300 0.033 0.000 2.453 484 Y HA 0.406 4.956 4.550 0.000 0.000 0.326 484 Y C -0.354 175.496 175.900 -0.082 0.000 1.186 484 Y CA -1.093 57.044 58.100 0.062 0.000 1.200 484 Y CB 0.918 39.475 38.460 0.162 0.000 1.247 484 Y HN 0.446 nan 8.280 nan 0.000 0.482 485 Y N 0.709 121.182 120.300 0.288 0.000 2.326 485 Y HA 0.375 4.925 4.550 0.000 0.000 0.324 485 Y C 0.110 176.073 175.900 0.105 0.000 1.291 485 Y CA -0.481 57.705 58.100 0.144 0.000 1.348 485 Y CB 0.796 39.317 38.460 0.101 0.000 1.294 485 Y HN 0.438 nan 8.280 nan 0.000 0.525 486 Q N 0.681 120.590 119.800 0.181 0.000 2.528 486 Q HA 0.476 4.816 4.340 0.000 0.000 0.289 486 Q C -1.374 174.599 176.000 -0.046 0.000 1.091 486 Q CA -1.212 54.617 55.803 0.044 0.000 0.797 486 Q CB 2.478 31.211 28.738 -0.009 0.000 1.466 486 Q HN 0.385 nan 8.270 nan 0.000 0.436 487 I N 1.848 122.350 120.570 -0.114 0.000 2.416 487 I HA 0.059 4.229 4.170 0.000 0.000 0.288 487 I C 0.320 176.223 176.117 -0.356 0.000 1.051 487 I CA 0.191 61.372 61.300 -0.199 0.000 1.375 487 I CB 0.441 38.335 38.000 -0.177 0.000 1.407 487 I HN 0.619 nan 8.210 nan 0.000 0.516 488 E N 8.868 128.756 120.200 -0.520 0.000 2.729 488 E HA -0.089 4.261 4.350 0.000 0.000 0.246 488 E C -1.214 174.773 176.600 -1.022 0.000 0.984 488 E CA -0.804 55.021 56.400 -0.958 0.000 0.951 488 E CB 0.363 29.181 29.700 -1.470 0.000 0.914 488 E HN 0.417 nan 8.360 nan 0.000 0.509 489 P HA -0.214 nan 4.420 nan 0.000 0.217 489 P C 0.862 177.565 177.300 -0.996 0.000 1.148 489 P CA 1.599 64.077 63.100 -1.036 0.000 0.834 489 P CB -0.148 30.591 31.700 -1.601 0.000 0.783 490 W N 0.845 121.648 121.300 -0.829 0.000 2.699 490 W HA 0.167 4.827 4.660 0.000 0.000 0.249 490 W C 1.547 178.071 176.519 0.009 0.000 1.280 490 W CA 0.397 57.587 57.345 -0.259 0.000 1.345 490 W CB -1.207 28.330 29.460 0.129 0.000 1.128 490 W HN -0.126 nan 8.180 nan 0.000 0.642 491 K N 0.402 120.607 120.400 -0.324 0.000 2.400 491 K HA 0.076 4.396 4.320 0.000 0.000 0.194 491 K C 1.604 178.153 176.600 -0.085 0.000 1.033 491 K CA 1.407 57.604 56.287 -0.150 0.000 1.021 491 K CB 0.092 32.415 32.500 -0.294 0.000 0.808 491 K HN 0.336 nan 8.250 nan 0.000 0.505 492 T N -3.706 110.773 114.554 -0.125 0.000 2.958 492 T HA 0.027 4.377 4.350 0.000 0.000 0.256 492 T C 0.311 174.993 174.700 -0.030 0.000 0.983 492 T CA -0.361 61.691 62.100 -0.081 0.000 0.924 492 T CB -0.223 68.566 68.868 -0.133 0.000 1.136 492 T HN 0.065 nan 8.240 nan 0.000 0.506 493 H N 1.776 120.776 119.070 -0.118 0.000 3.004 493 H HA 0.366 4.922 4.556 0.000 0.000 0.316 493 H C -0.169 175.092 175.328 -0.112 0.000 1.014 493 H CA -0.521 55.445 56.048 -0.137 0.000 1.454 493 H CB 0.036 29.705 29.762 -0.156 0.000 1.472 493 H HN 0.332 nan 8.280 nan 0.000 0.571 494 I N 6.749 126.925 120.570 -0.657 0.000 2.256 494 I HA 0.019 4.189 4.170 0.000 0.000 0.294 494 I C -0.112 175.629 176.117 -0.626 0.000 1.127 494 I CA -0.447 60.603 61.300 -0.417 0.000 1.247 494 I CB -0.145 37.700 38.000 -0.259 0.000 1.460 494 I HN 0.540 nan 8.210 nan 0.000 0.511 495 W N 5.193 126.292 121.300 -0.335 0.000 2.274 495 W HA -0.004 4.656 4.660 0.000 0.000 0.345 495 W C 1.491 177.919 176.519 -0.152 0.000 1.265 495 W CA 0.125 57.359 57.345 -0.185 0.000 1.293 495 W CB 0.355 29.680 29.460 -0.225 0.000 1.175 495 W HN 0.519 nan 8.180 nan 0.000 0.577 496 Q N 0.752 120.656 119.800 0.172 0.000 2.141 496 Q HA 0.009 4.349 4.340 0.000 0.000 0.194 496 Q C 1.239 177.317 176.000 0.129 0.000 0.975 496 Q CA 0.991 56.850 55.803 0.093 0.000 0.834 496 Q CB 0.064 28.840 28.738 0.063 0.000 0.916 496 Q HN 0.566 nan 8.270 nan 0.000 0.484 497 N N -1.656 117.156 118.700 0.187 0.000 2.403 497 N HA -0.006 4.734 4.740 0.000 0.000 0.321 497 N C -0.934 174.695 175.510 0.198 0.000 0.721 497 N CA -0.024 53.131 53.050 0.175 0.000 0.574 497 N CB 0.467 39.015 38.487 0.102 0.000 2.381 497 N HN -0.038 nan 8.380 nan 0.000 1.152 498 E N 0.881 121.190 120.200 0.182 0.000 2.467 498 E HA 0.124 4.474 4.350 0.000 0.000 0.264 498 E C -0.426 176.307 176.600 0.222 0.000 1.020 498 E CA 1.396 57.883 56.400 0.146 0.000 0.945 498 E CB -0.022 29.751 29.700 0.123 0.000 0.942 498 E HN 0.467 nan 8.360 nan 0.000 0.449 499 H N 1.219 120.350 119.070 0.100 0.000 3.115 499 H HA -0.165 4.391 4.556 0.000 0.000 0.298 499 H C -0.722 174.720 175.328 0.190 0.000 0.859 499 H CA 0.643 56.745 56.048 0.091 0.000 0.932 499 H CB -1.998 27.824 29.762 0.100 0.000 1.548 499 H HN 0.463 nan 8.280 nan 0.000 0.323 500 H N 0.572 119.625 119.070 -0.029 0.000 2.615 500 H HA 0.452 5.008 4.556 0.000 0.000 0.363 500 H C 1.351 176.518 175.328 -0.268 0.000 1.148 500 H CA 0.923 56.873 56.048 -0.162 0.000 1.401 500 H CB 0.535 30.225 29.762 -0.120 0.000 1.461 500 H HN 0.995 nan 8.280 nan 0.000 0.588 501 H N -0.198 118.460 119.070 -0.687 0.000 2.999 501 H HA -0.188 4.368 4.556 0.000 0.000 0.262 501 H C 0.375 175.377 175.328 -0.542 0.000 1.240 501 H CA 0.280 55.989 56.048 -0.564 0.000 1.115 501 H CB -1.058 28.545 29.762 -0.265 0.000 1.274 501 H HN 0.797 nan 8.280 nan 0.000 0.358 502 H N 0.000 118.880 119.070 -0.317 0.000 2.539 502 H HA 0.000 4.556 4.556 0.000 0.000 0.296 502 H CA 0.000 55.700 56.048 -0.579 0.000 1.023 502 H CB 0.000 28.715 29.762 -1.746 0.000 1.292 502 H HN 0.000 nan 8.280 nan 0.000 0.496