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 1nos_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 YXXXXXXXXX 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 38.488 38.487 0.001 0.000 1.341 116 P HA 0.123 nan 4.420 nan 0.000 0.268 116 P C -0.322 176.983 177.300 0.007 0.000 1.204 116 P CA 0.300 63.404 63.100 0.007 0.000 0.768 116 P CB 1.252 32.960 31.700 0.013 0.000 0.842 117 K N 1.440 121.840 120.400 0.000 0.000 2.098 117 K HA 0.237 4.557 4.320 0.000 0.000 0.258 117 K C -0.312 176.313 176.600 0.042 0.000 0.973 117 K CA -0.515 55.776 56.287 0.007 0.000 0.898 117 K CB 1.398 33.883 32.500 -0.025 0.000 1.057 117 K HN 0.374 nan 8.250 nan 0.000 0.447 118 S N 2.554 118.294 115.700 0.067 0.000 2.533 118 S HA 0.139 4.609 4.470 0.000 0.000 0.282 118 S C 1.056 175.792 174.600 0.227 0.000 1.304 118 S CA -0.555 57.712 58.200 0.112 0.000 1.063 118 S CB -0.124 63.125 63.200 0.081 0.000 0.881 118 S HN 0.572 nan 8.310 nan 0.000 0.493 119 L N 4.096 125.479 121.223 0.266 0.000 2.591 119 L HA 0.157 4.497 4.340 0.000 0.000 0.228 119 L C 0.622 177.856 176.870 0.606 0.000 1.133 119 L CA 0.146 55.250 54.840 0.440 0.000 0.880 119 L CB -0.162 42.159 42.059 0.436 0.000 1.033 119 L HN 0.553 nan 8.230 nan 0.000 0.450 120 T N -0.153 114.648 114.554 0.412 0.000 2.855 120 T HA 0.479 4.829 4.350 0.000 0.000 0.281 120 T C -0.452 174.314 174.700 0.110 0.000 1.007 120 T CA -0.473 61.809 62.100 0.303 0.000 1.009 120 T CB 2.251 71.213 68.868 0.156 0.000 0.983 120 T HN -0.057 nan 8.240 nan 0.000 0.455 121 R N 1.628 122.131 120.500 0.005 0.000 2.422 121 R HA 0.599 4.939 4.340 0.000 0.000 0.307 121 R C 0.311 176.551 176.300 -0.102 0.000 1.004 121 R CA -0.377 55.594 56.100 -0.215 0.000 0.882 121 R CB 0.400 30.400 30.300 -0.501 0.000 1.164 121 R HN 0.812 nan 8.270 nan 0.000 0.489 122 G N 3.194 111.938 108.800 -0.094 0.000 2.535 122 G HA2 0.392 4.353 3.960 0.000 0.000 0.282 122 G HA3 0.392 4.353 3.960 0.000 0.000 0.282 122 G C -2.080 172.773 174.900 -0.077 0.000 1.350 122 G CA -1.100 43.954 45.100 -0.076 0.000 1.039 122 G HN 0.499 nan 8.290 nan 0.000 0.509 123 P HA 0.402 nan 4.420 nan 0.000 0.274 123 P C -0.359 176.910 177.300 -0.052 0.000 1.256 123 P CA -0.250 62.815 63.100 -0.059 0.000 0.795 123 P CB 0.751 32.415 31.700 -0.061 0.000 1.038 124 R N 0.679 121.155 120.500 -0.039 0.000 2.867 124 R HA 0.350 4.690 4.340 0.000 0.000 0.268 124 R C -0.456 175.834 176.300 -0.017 0.000 1.014 124 R CA -0.540 55.541 56.100 -0.032 0.000 0.946 124 R CB 1.452 31.732 30.300 -0.034 0.000 1.208 124 R HN 0.512 nan 8.270 nan 0.000 0.477 125 D N 0.384 120.777 120.400 -0.012 0.000 2.582 125 D HA 0.088 4.728 4.640 0.000 0.000 0.246 125 D C -0.606 175.697 176.300 0.006 0.000 1.334 125 D CA -0.257 53.742 54.000 -0.002 0.000 0.805 125 D CB 0.449 41.244 40.800 -0.008 0.000 1.087 125 D HN 0.533 nan 8.370 nan 0.000 0.499 126 K N -0.919 119.483 120.400 0.002 0.000 2.610 126 K HA 0.504 4.824 4.320 0.000 0.000 0.278 126 K C -3.452 173.146 176.600 -0.004 0.000 0.964 126 K CA -1.516 54.773 56.287 0.003 0.000 0.859 126 K CB 0.910 33.411 32.500 0.002 0.000 1.434 126 K HN -0.352 nan 8.250 nan 0.000 0.410 127 P HA 0.005 nan 4.420 nan 0.000 0.266 127 P C -0.684 176.613 177.300 -0.004 0.000 1.193 127 P CA 0.082 63.177 63.100 -0.009 0.000 0.770 127 P CB 0.359 32.055 31.700 -0.006 0.000 0.836 128 T N 5.039 119.590 114.554 -0.005 0.000 2.902 128 T HA 0.148 4.498 4.350 0.000 0.000 0.301 128 T C -1.881 172.833 174.700 0.023 0.000 1.012 128 T CA -0.634 61.469 62.100 0.006 0.000 1.151 128 T CB -0.502 68.371 68.868 0.010 0.000 0.946 128 T HN 0.377 nan 8.240 nan 0.000 0.542 129 P HA 0.136 nan 4.420 nan 0.000 0.271 129 P C 1.081 178.405 177.300 0.039 0.000 1.218 129 P CA -0.372 62.744 63.100 0.027 0.000 0.780 129 P CB 0.819 32.532 31.700 0.022 0.000 0.901 130 L N 1.681 122.924 121.223 0.033 0.000 1.990 130 L HA -0.220 4.121 4.340 0.000 0.000 0.213 130 L C 2.487 179.376 176.870 0.033 0.000 1.072 130 L CA 1.955 56.817 54.840 0.036 0.000 0.755 130 L CB -1.155 40.918 42.059 0.024 0.000 0.889 130 L HN 0.487 nan 8.230 nan 0.000 0.432 131 E N 0.705 120.918 120.200 0.022 0.000 2.331 131 E HA -0.294 4.057 4.350 0.000 0.000 0.199 131 E C 1.675 178.286 176.600 0.019 0.000 1.008 131 E CA 1.602 58.010 56.400 0.013 0.000 0.843 131 E CB -0.285 29.419 29.700 0.007 0.000 0.761 131 E HN 0.694 nan 8.360 nan 0.000 0.507 132 E N 0.016 120.245 120.200 0.050 0.000 2.127 132 E HA -0.036 4.314 4.350 0.000 0.000 0.191 132 E C 2.100 178.812 176.600 0.187 0.000 0.964 132 E CA 0.047 56.506 56.400 0.098 0.000 0.832 132 E CB 0.070 29.831 29.700 0.101 0.000 0.790 132 E HN 0.183 nan 8.360 nan 0.000 0.465 133 L N 1.298 122.612 121.223 0.151 0.000 2.027 133 L HA -0.089 4.251 4.340 0.000 0.000 0.206 133 L C 2.138 179.102 176.870 0.157 0.000 1.074 133 L CA 1.416 56.370 54.840 0.191 0.000 0.745 133 L CB -0.604 41.546 42.059 0.152 0.000 0.898 133 L HN 0.246 nan 8.230 nan 0.000 0.433 134 L N -0.364 120.900 121.223 0.067 0.000 1.997 134 L HA -0.232 4.108 4.340 0.000 0.000 0.216 134 L C -0.097 176.771 176.870 -0.003 0.000 1.074 134 L CA 2.004 56.850 54.840 0.010 0.000 0.763 134 L CB -1.583 40.469 42.059 -0.011 0.000 0.890 134 L HN 0.249 nan 8.230 nan 0.000 0.434 135 P HA -0.172 nan 4.420 nan 0.000 0.216 135 P C 1.299 178.544 177.300 -0.092 0.000 1.150 135 P CA 1.374 64.406 63.100 -0.114 0.000 0.837 135 P CB -0.127 31.437 31.700 -0.227 0.000 0.786 136 H N -0.943 118.174 119.070 0.079 0.000 2.357 136 H HA 0.059 4.615 4.556 0.000 0.000 0.301 136 H C 1.962 177.397 175.328 0.179 0.000 1.082 136 H CA 1.585 57.705 56.048 0.120 0.000 1.342 136 H CB -0.832 28.997 29.762 0.111 0.000 1.389 136 H HN 0.053 nan 8.280 nan 0.000 0.511 137 A N 1.311 124.287 122.820 0.260 0.000 1.858 137 A HA -0.108 4.212 4.320 0.000 0.000 0.216 137 A C 2.670 180.354 177.584 0.167 0.000 1.190 137 A CA 1.200 53.350 52.037 0.188 0.000 0.617 137 A CB -0.857 18.022 19.000 -0.202 0.000 0.827 137 A HN 0.270 nan 8.150 nan 0.000 0.443 138 I N -0.476 120.143 120.570 0.081 0.000 2.194 138 I HA -0.287 3.883 4.170 0.000 0.000 0.246 138 I C 2.595 178.798 176.117 0.143 0.000 1.093 138 I CA 1.978 63.328 61.300 0.084 0.000 1.355 138 I CB -0.309 37.711 38.000 0.033 0.000 1.046 138 I HN 0.432 nan 8.210 nan 0.000 0.413 139 E N 1.126 121.420 120.200 0.157 0.000 2.106 139 E HA -0.257 4.093 4.350 0.000 0.000 0.192 139 E C 1.980 178.720 176.600 0.235 0.000 0.984 139 E CA 1.389 57.893 56.400 0.173 0.000 0.806 139 E CB -0.405 29.392 29.700 0.162 0.000 0.750 139 E HN 0.422 nan 8.360 nan 0.000 0.458 140 F N 0.839 120.899 119.950 0.183 0.000 2.113 140 F HA -0.045 4.482 4.527 0.000 0.000 0.297 140 F C 1.912 177.854 175.800 0.236 0.000 1.103 140 F CA 1.463 59.595 58.000 0.220 0.000 1.248 140 F CB -0.431 38.715 39.000 0.243 0.000 0.999 140 F HN 0.039 nan 8.300 nan 0.000 0.475 141 I N 0.629 121.194 120.570 -0.008 0.000 2.315 141 I HA -0.363 3.807 4.170 0.000 0.000 0.251 141 I C 2.482 178.568 176.117 -0.051 0.000 1.125 141 I CA 1.682 62.969 61.300 -0.022 0.000 1.392 141 I CB -0.751 37.356 38.000 0.178 0.000 1.065 141 I HN 0.387 nan 8.210 nan 0.000 0.424 142 N N 0.762 119.470 118.700 0.014 0.000 2.171 142 N HA -0.191 4.550 4.740 0.000 0.000 0.184 142 N C 1.873 177.334 175.510 -0.080 0.000 1.021 142 N CA 1.186 54.235 53.050 -0.000 0.000 0.854 142 N CB 0.103 38.674 38.487 0.141 0.000 0.994 142 N HN 0.484 nan 8.380 nan 0.000 0.426 143 Q N -0.537 119.232 119.800 -0.051 0.000 2.050 143 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 143 Q C 1.862 177.719 176.000 -0.237 0.000 0.980 143 Q CA 1.497 57.290 55.803 -0.016 0.000 0.840 143 Q CB -0.362 28.485 28.738 0.183 0.000 0.898 143 Q HN 0.445 nan 8.270 nan 0.000 0.424 144 Y N 0.309 120.221 120.300 -0.647 0.000 2.053 144 Y HA -0.308 4.243 4.550 0.000 0.000 0.277 144 Y C 1.652 176.991 175.900 -0.936 0.000 1.159 144 Y CA 1.689 59.079 58.100 -1.184 0.000 1.125 144 Y CB -0.519 37.245 38.460 -1.162 0.000 0.969 144 Y HN 0.093 nan 8.280 nan 0.000 0.492 145 Y N -0.244 119.655 120.300 -0.668 0.000 2.561 145 Y HA 0.058 4.608 4.550 0.000 0.000 0.291 145 Y C 2.506 178.202 175.900 -0.340 0.000 1.141 145 Y CA 0.782 58.597 58.100 -0.475 0.000 1.303 145 Y CB -0.599 37.513 38.460 -0.580 0.000 1.015 145 Y HN 0.234 nan 8.280 nan 0.000 0.547 146 G N -0.746 107.896 108.800 -0.263 0.000 2.448 146 G HA2 -0.238 3.723 3.960 0.000 0.000 0.218 146 G HA3 -0.238 3.723 3.960 0.000 0.000 0.218 146 G C 1.811 176.570 174.900 -0.235 0.000 1.135 146 G CA 0.966 45.974 45.100 -0.154 0.000 0.784 146 G HN 0.457 nan 8.290 nan 0.000 0.543 147 S N 0.164 115.567 115.700 -0.494 0.000 2.442 147 S HA 0.058 4.528 4.470 0.000 0.000 0.236 147 S C 0.531 174.815 174.600 -0.526 0.000 1.007 147 S CA 0.226 58.100 58.200 -0.544 0.000 0.965 147 S CB -0.351 62.368 63.200 -0.803 0.000 0.773 147 S HN 0.062 nan 8.310 nan 0.000 0.504 148 F N 2.847 122.655 119.950 -0.237 0.000 2.371 148 F HA 0.509 5.037 4.527 0.000 0.000 0.363 148 F C 1.362 177.110 175.800 -0.088 0.000 1.122 148 F CA -1.593 56.311 58.000 -0.160 0.000 1.129 148 F CB 0.753 39.645 39.000 -0.179 0.000 1.173 148 F HN -0.174 nan 8.300 nan 0.000 0.489 149 K N 2.670 123.123 120.400 0.089 0.000 1.981 149 K HA -0.196 4.124 4.320 0.000 0.000 0.227 149 K C 1.256 177.894 176.600 0.064 0.000 1.030 149 K CA 1.877 58.195 56.287 0.052 0.000 1.042 149 K CB -0.281 32.239 32.500 0.034 0.000 0.749 149 K HN 0.573 nan 8.250 nan 0.000 0.445 150 E N 0.059 120.289 120.200 0.051 0.000 2.474 150 E HA 0.250 4.600 4.350 0.000 0.000 0.195 150 E C 0.094 176.716 176.600 0.037 0.000 1.039 150 E CA -0.064 56.360 56.400 0.040 0.000 0.881 150 E CB 0.275 29.988 29.700 0.022 0.000 0.970 150 E HN 0.322 nan 8.360 nan 0.000 0.486 151 A N 1.627 124.475 122.820 0.046 0.000 2.293 151 A HA 0.524 4.845 4.320 0.000 0.000 0.302 151 A C 0.110 177.696 177.584 0.003 0.000 1.119 151 A CA -0.615 51.425 52.037 0.005 0.000 0.823 151 A CB 0.392 19.374 19.000 -0.029 0.000 1.097 151 A HN 0.106 nan 8.150 nan 0.000 0.491 152 K N 0.183 120.556 120.400 -0.046 0.000 3.251 152 K HA -0.163 4.158 4.320 0.000 0.000 0.282 152 K C 0.425 177.037 176.600 0.021 0.000 1.201 152 K CA 0.816 57.085 56.287 -0.030 0.000 0.827 152 K CB -1.928 30.523 32.500 -0.082 0.000 1.286 152 K HN 0.621 nan 8.250 nan 0.000 0.503 153 I N 1.409 121.983 120.570 0.007 0.000 2.252 153 I HA -0.207 3.964 4.170 0.000 0.000 0.245 153 I C 2.373 178.451 176.117 -0.065 0.000 1.102 153 I CA 1.598 62.895 61.300 -0.006 0.000 1.385 153 I CB -0.021 37.971 38.000 -0.013 0.000 1.064 153 I HN 0.250 nan 8.210 nan 0.000 0.414 154 E N -0.123 120.040 120.200 -0.061 0.000 2.150 154 E HA -0.240 4.110 4.350 0.000 0.000 0.193 154 E C 2.012 178.558 176.600 -0.089 0.000 0.985 154 E CA 0.983 57.340 56.400 -0.072 0.000 0.814 154 E CB 0.012 29.681 29.700 -0.051 0.000 0.752 154 E HN 0.424 nan 8.360 nan 0.000 0.466 155 E N -0.224 119.926 120.200 -0.084 0.000 2.072 155 E HA -0.179 4.171 4.350 0.000 0.000 0.191 155 E C 1.764 178.158 176.600 -0.342 0.000 0.985 155 E CA 1.033 57.383 56.400 -0.082 0.000 0.801 155 E CB -0.252 29.485 29.700 0.061 0.000 0.750 155 E HN 0.404 nan 8.360 nan 0.000 0.452 156 H N -0.124 118.498 119.070 -0.746 0.000 2.290 156 H HA -0.086 4.470 4.556 0.000 0.000 0.298 156 H C 1.937 176.953 175.328 -0.521 0.000 1.087 156 H CA 1.300 56.673 56.048 -1.126 0.000 1.291 156 H CB -0.011 29.354 29.762 -0.662 0.000 1.369 156 H HN 0.092 nan 8.280 nan 0.000 0.492 157 L N 0.212 121.286 121.223 -0.248 0.000 2.083 157 L HA -0.135 4.205 4.340 0.000 0.000 0.209 157 L C 3.016 179.813 176.870 -0.123 0.000 1.083 157 L CA 0.844 55.557 54.840 -0.212 0.000 0.752 157 L CB -0.445 41.503 42.059 -0.185 0.000 0.899 157 L HN 0.391 nan 8.230 nan 0.000 0.433 158 A N -0.012 122.748 122.820 -0.101 0.000 1.972 158 A HA -0.232 4.088 4.320 0.000 0.000 0.219 158 A C 2.356 179.928 177.584 -0.020 0.000 1.169 158 A CA 1.691 53.698 52.037 -0.049 0.000 0.635 158 A CB -0.422 18.560 19.000 -0.030 0.000 0.810 158 A HN 0.265 nan 8.150 nan 0.000 0.446 159 R N 0.020 120.507 120.500 -0.023 0.000 2.090 159 R HA 0.076 4.416 4.340 0.000 0.000 0.228 159 R C 1.852 178.176 176.300 0.040 0.000 1.110 159 R CA 1.343 57.477 56.100 0.056 0.000 0.973 159 R CB -0.815 29.578 30.300 0.155 0.000 0.869 159 R HN 0.515 nan 8.270 nan 0.000 0.440 160 L N 0.365 121.594 121.223 0.009 0.000 2.046 160 L HA -0.154 4.187 4.340 0.000 0.000 0.208 160 L C 2.335 179.186 176.870 -0.031 0.000 1.077 160 L CA 1.363 56.197 54.840 -0.009 0.000 0.747 160 L CB -0.506 41.529 42.059 -0.039 0.000 0.896 160 L HN 0.219 nan 8.230 nan 0.000 0.432 161 E N 0.225 120.405 120.200 -0.034 0.000 2.051 161 E HA -0.221 4.129 4.350 0.000 0.000 0.192 161 E C 2.272 178.864 176.600 -0.013 0.000 0.991 161 E CA 1.516 57.899 56.400 -0.028 0.000 0.799 161 E CB -0.191 29.492 29.700 -0.029 0.000 0.748 161 E HN 0.475 nan 8.360 nan 0.000 0.449 162 A N 0.836 123.657 122.820 0.002 0.000 1.898 162 A HA -0.122 4.198 4.320 0.000 0.000 0.216 162 A C 2.623 180.218 177.584 0.019 0.000 1.181 162 A CA 1.417 53.467 52.037 0.021 0.000 0.620 162 A CB -0.668 18.358 19.000 0.044 0.000 0.819 162 A HN 0.136 nan 8.150 nan 0.000 0.442 163 V N -0.205 119.706 119.914 -0.005 0.000 2.343 163 V HA -0.220 3.900 4.120 0.000 0.000 0.247 163 V C 2.751 178.782 176.094 -0.105 0.000 1.051 163 V CA 2.476 64.727 62.300 -0.081 0.000 1.036 163 V CB -1.174 30.529 31.823 -0.199 0.000 0.654 163 V HN 0.612 nan 8.190 nan 0.000 0.451 164 T N -0.755 113.753 114.554 -0.076 0.000 2.777 164 T HA -0.225 4.125 4.350 0.000 0.000 0.266 164 T C 1.977 176.663 174.700 -0.022 0.000 1.040 164 T CA 1.667 63.733 62.100 -0.056 0.000 1.141 164 T CB -0.175 68.666 68.868 -0.045 0.000 0.868 164 T HN 0.382 nan 8.240 nan 0.000 0.444 165 K N 0.842 121.236 120.400 -0.010 0.000 2.063 165 K HA -0.114 4.206 4.320 0.000 0.000 0.208 165 K C 2.382 178.995 176.600 0.020 0.000 1.048 165 K CA 1.311 57.601 56.287 0.005 0.000 0.928 165 K CB 0.007 32.512 32.500 0.008 0.000 0.713 165 K HN 0.388 nan 8.250 nan 0.000 0.442 166 E N 0.261 120.482 120.200 0.034 0.000 2.051 166 E HA -0.185 4.165 4.350 0.000 0.000 0.192 166 E C 2.047 178.690 176.600 0.071 0.000 0.991 166 E CA 1.304 57.743 56.400 0.065 0.000 0.799 166 E CB -0.071 29.697 29.700 0.114 0.000 0.748 166 E HN 0.341 nan 8.360 nan 0.000 0.449 167 I N 1.162 121.769 120.570 0.062 0.000 2.286 167 I HA -0.259 3.911 4.170 0.000 0.000 0.248 167 I C 2.112 178.254 176.117 0.043 0.000 1.115 167 I CA 1.248 62.590 61.300 0.069 0.000 1.392 167 I CB -0.227 37.796 38.000 0.038 0.000 1.065 167 I HN 0.100 nan 8.210 nan 0.000 0.418 168 E N 0.043 120.258 120.200 0.025 0.000 2.208 168 E HA -0.159 4.191 4.350 0.000 0.000 0.193 168 E C 2.130 178.741 176.600 0.019 0.000 0.988 168 E CA 1.765 58.175 56.400 0.018 0.000 0.828 168 E CB -0.006 29.699 29.700 0.008 0.000 0.763 168 E HN 0.604 nan 8.360 nan 0.000 0.478 169 T N -2.077 112.491 114.554 0.024 0.000 3.031 169 T HA -0.034 4.317 4.350 0.000 0.000 0.254 169 T C 2.051 176.766 174.700 0.025 0.000 1.060 169 T CA 1.157 63.270 62.100 0.022 0.000 1.135 169 T CB 0.018 68.899 68.868 0.022 0.000 0.896 169 T HN 0.150 nan 8.240 nan 0.000 0.472 170 T N -2.894 111.681 114.554 0.034 0.000 2.985 170 T HA 0.516 4.867 4.350 0.000 0.000 0.254 170 T C 1.850 176.568 174.700 0.030 0.000 1.021 170 T CA 0.675 62.794 62.100 0.031 0.000 0.957 170 T CB 0.017 68.907 68.868 0.038 0.000 1.047 170 T HN 0.950 nan 8.240 nan 0.000 0.511 171 G N 0.189 109.013 108.800 0.040 0.000 2.176 171 G HA2 -0.169 3.791 3.960 0.000 0.000 0.253 171 G HA3 -0.169 3.791 3.960 0.000 0.000 0.253 171 G C 0.184 175.119 174.900 0.059 0.000 0.979 171 G CA 0.567 45.691 45.100 0.039 0.000 0.641 171 G HN 1.042 nan 8.290 nan 0.000 0.530 172 T N -1.571 113.037 114.554 0.089 0.000 2.649 172 T HA 0.660 5.010 4.350 0.000 0.000 0.305 172 T C -1.763 173.082 174.700 0.242 0.000 1.409 172 T CA 0.506 62.688 62.100 0.136 0.000 1.021 172 T CB 1.120 70.002 68.868 0.023 0.000 1.726 172 T HN 1.692 nan 8.240 nan 0.000 0.475 173 Y N -0.292 120.014 120.300 0.010 0.000 2.624 173 Y HA 0.797 5.347 4.550 0.000 0.000 0.334 173 Y C -1.498 174.420 175.900 0.031 0.000 1.155 173 Y CA -1.173 56.945 58.100 0.029 0.000 1.046 173 Y CB 0.950 39.441 38.460 0.052 0.000 1.316 173 Y HN 0.412 nan 8.280 nan 0.000 0.457 174 Q N 2.727 122.561 119.800 0.058 0.000 2.282 174 Q HA 0.502 4.842 4.340 0.000 0.000 0.260 174 Q C -0.714 175.318 176.000 0.054 0.000 0.964 174 Q CA -0.751 55.037 55.803 -0.025 0.000 0.880 174 Q CB 2.755 31.513 28.738 0.033 0.000 1.286 174 Q HN 0.863 nan 8.270 nan 0.000 0.445 175 L N 1.314 122.534 121.223 -0.004 0.000 2.453 175 L HA 0.307 4.647 4.340 0.000 0.000 0.261 175 L C 1.097 178.004 176.870 0.061 0.000 1.179 175 L CA -0.361 54.525 54.840 0.077 0.000 0.813 175 L CB 0.562 42.640 42.059 0.030 0.000 1.110 175 L HN 0.674 nan 8.230 nan 0.000 0.466 176 T N -1.770 112.814 114.554 0.050 0.000 2.874 176 T HA 0.177 4.527 4.350 0.000 0.000 0.281 176 T C 1.183 175.882 174.700 -0.001 0.000 0.994 176 T CA -0.770 61.346 62.100 0.025 0.000 1.015 176 T CB 1.128 70.008 68.868 0.021 0.000 1.028 176 T HN 0.535 nan 8.240 nan 0.000 0.523 177 L N 0.181 121.405 121.223 0.002 0.000 2.042 177 L HA -0.143 4.197 4.340 0.000 0.000 0.210 177 L C 2.073 178.945 176.870 0.004 0.000 1.076 177 L CA 2.164 56.998 54.840 -0.011 0.000 0.749 177 L CB -0.668 41.386 42.059 -0.009 0.000 0.893 177 L HN 0.839 nan 8.230 nan 0.000 0.432 178 D N -0.625 119.792 120.400 0.029 0.000 2.144 178 D HA -0.194 4.446 4.640 0.000 0.000 0.200 178 D C 2.061 178.402 176.300 0.069 0.000 0.978 178 D CA 1.034 55.086 54.000 0.087 0.000 0.833 178 D CB 0.225 41.120 40.800 0.158 0.000 0.961 178 D HN 0.377 nan 8.370 nan 0.000 0.470 179 E N -0.305 119.816 120.200 -0.132 0.000 2.072 179 E HA -0.143 4.207 4.350 0.000 0.000 0.191 179 E C 1.906 178.598 176.600 0.153 0.000 0.985 179 E CA 0.343 56.638 56.400 -0.175 0.000 0.801 179 E CB -0.006 29.601 29.700 -0.157 0.000 0.750 179 E HN 0.164 nan 8.360 nan 0.000 0.452 180 L N 1.222 122.460 121.223 0.024 0.000 2.012 180 L HA -0.186 4.154 4.340 0.000 0.000 0.210 180 L C 2.020 178.875 176.870 -0.026 0.000 1.073 180 L CA 1.605 56.404 54.840 -0.069 0.000 0.748 180 L CB -0.299 41.672 42.059 -0.146 0.000 0.891 180 L HN 0.141 nan 8.230 nan 0.000 0.431 181 I N -1.277 119.313 120.570 0.035 0.000 2.163 181 I HA -0.338 3.832 4.170 0.000 0.000 0.243 181 I C 2.399 178.612 176.117 0.159 0.000 1.085 181 I CA 1.776 63.116 61.300 0.066 0.000 1.347 181 I CB -0.511 37.536 38.000 0.079 0.000 1.044 181 I HN 0.341 nan 8.210 nan 0.000 0.408 182 F N 1.916 121.930 119.950 0.108 0.000 2.126 182 F HA -0.250 4.277 4.527 0.000 0.000 0.299 182 F C 2.433 178.301 175.800 0.113 0.000 1.096 182 F CA 1.458 59.551 58.000 0.155 0.000 1.255 182 F CB -0.405 38.760 39.000 0.274 0.000 0.997 182 F HN 0.005 nan 8.300 nan 0.000 0.479 183 A N 0.024 122.876 122.820 0.055 0.000 1.877 183 A HA -0.195 4.125 4.320 0.000 0.000 0.216 183 A C 2.281 179.707 177.584 -0.263 0.000 1.186 183 A CA 2.539 54.480 52.037 -0.160 0.000 0.620 183 A CB -1.675 17.211 19.000 -0.190 0.000 0.822 183 A HN 0.546 nan 8.150 nan 0.000 0.443 184 T N -1.659 112.797 114.554 -0.164 0.000 2.833 184 T HA -0.141 4.210 4.350 0.000 0.000 0.269 184 T C 1.761 176.466 174.700 0.009 0.000 1.054 184 T CA 1.676 63.724 62.100 -0.085 0.000 1.135 184 T CB -0.303 68.548 68.868 -0.029 0.000 0.869 184 T HN 0.548 nan 8.240 nan 0.000 0.466 185 K N 0.029 120.432 120.400 0.006 0.000 2.116 185 K HA 0.171 4.491 4.320 0.000 0.000 0.203 185 K C 2.425 178.900 176.600 -0.209 0.000 1.052 185 K CA 0.841 57.207 56.287 0.132 0.000 0.952 185 K CB -0.147 32.541 32.500 0.313 0.000 0.729 185 K HN 0.247 nan 8.250 nan 0.000 0.446 186 M N 0.461 119.761 119.600 -0.500 0.000 2.200 186 M HA -0.022 4.458 4.480 0.000 0.000 0.265 186 M C 2.381 178.431 176.300 -0.416 0.000 1.066 186 M CA 1.199 56.115 55.300 -0.640 0.000 1.127 186 M CB -0.912 31.205 32.600 -0.805 0.000 1.379 186 M HN 0.117 nan 8.290 nan 0.000 0.420 187 A N -0.832 121.745 122.820 -0.405 0.000 1.972 187 A HA -0.199 4.122 4.320 0.000 0.000 0.219 187 A C 2.003 179.415 177.584 -0.285 0.000 1.169 187 A CA 1.246 52.952 52.037 -0.553 0.000 0.635 187 A CB -1.021 17.284 19.000 -1.159 0.000 0.810 187 A HN 0.661 nan 8.150 nan 0.000 0.446 188 W N 0.930 122.103 121.300 -0.212 0.000 2.381 188 W HA -0.073 4.588 4.660 0.000 0.000 0.301 188 W C 2.296 178.713 176.519 -0.171 0.000 1.205 188 W CA 1.340 58.635 57.345 -0.083 0.000 1.285 188 W CB -0.610 28.818 29.460 -0.053 0.000 1.133 188 W HN 0.356 nan 8.180 nan 0.000 0.521 189 R N 0.376 120.767 120.500 -0.181 0.000 2.105 189 R HA -0.171 4.169 4.340 0.000 0.000 0.239 189 R C 1.492 177.656 176.300 -0.227 0.000 1.135 189 R CA 1.733 57.600 56.100 -0.388 0.000 0.967 189 R CB -0.572 29.261 30.300 -0.779 0.000 0.861 189 R HN 0.057 nan 8.270 nan 0.000 0.442 190 N N 0.419 119.010 118.700 -0.181 0.000 2.461 190 N HA 0.006 4.746 4.740 0.000 0.000 0.188 190 N C -0.459 175.021 175.510 -0.049 0.000 1.134 190 N CA 0.588 53.597 53.050 -0.068 0.000 0.878 190 N CB 0.462 38.962 38.487 0.021 0.000 0.972 190 N HN 0.172 nan 8.380 nan 0.000 0.456 191 A N 1.882 124.635 122.820 -0.112 0.000 2.475 191 A HA 0.268 4.588 4.320 0.000 0.000 0.293 191 A C -1.186 176.390 177.584 -0.014 0.000 1.252 191 A CA -1.047 50.914 52.037 -0.127 0.000 0.920 191 A CB 0.339 19.320 19.000 -0.031 0.000 1.125 191 A HN 0.009 nan 8.150 nan 0.000 0.528 192 P HA -0.184 nan 4.420 nan 0.000 0.214 192 P C 1.315 178.645 177.300 0.050 0.000 1.163 192 P CA 1.232 64.371 63.100 0.065 0.000 0.889 192 P CB 0.177 31.946 31.700 0.115 0.000 0.790 193 R N -1.701 118.836 120.500 0.061 0.000 2.297 193 R HA 0.091 4.431 4.340 0.000 0.000 0.197 193 R C 0.474 176.806 176.300 0.054 0.000 0.943 193 R CA -0.011 56.125 56.100 0.060 0.000 1.038 193 R CB -1.390 28.959 30.300 0.081 0.000 0.957 193 R HN 0.238 nan 8.270 nan 0.000 0.484 194 C N 1.540 120.873 119.300 0.054 0.000 2.555 194 C HA 0.220 4.681 4.460 0.000 0.000 0.385 194 C C 2.128 177.150 174.990 0.054 0.000 1.296 194 C CA -0.592 58.473 59.018 0.077 0.000 1.757 194 C CB -1.006 26.827 27.740 0.155 0.000 2.445 194 C HN 0.408 nan 8.230 nan 0.000 0.571 195 I N 4.485 125.081 120.570 0.042 0.000 2.439 195 I HA 0.023 4.193 4.170 0.000 0.000 0.251 195 I C 2.393 178.508 176.117 -0.002 0.000 1.139 195 I CA 1.507 62.816 61.300 0.015 0.000 1.438 195 I CB -0.289 37.721 38.000 0.017 0.000 1.085 195 I HN 0.922 nan 8.210 nan 0.000 0.427 196 G N 1.375 110.197 108.800 0.037 0.000 2.650 196 G HA2 -0.177 3.783 3.960 0.000 0.000 0.214 196 G HA3 -0.177 3.783 3.960 0.000 0.000 0.214 196 G C 1.684 176.498 174.900 -0.143 0.000 1.136 196 G CA 0.043 45.161 45.100 0.031 0.000 0.789 196 G HN 0.428 nan 8.290 nan 0.000 0.536 197 R N 0.387 120.750 120.500 -0.228 0.000 2.303 197 R HA -0.033 4.307 4.340 0.000 0.000 0.225 197 R C 1.641 177.611 176.300 -0.550 0.000 1.114 197 R CA 0.687 56.318 56.100 -0.782 0.000 1.007 197 R CB -0.408 29.662 30.300 -0.383 0.000 0.861 197 R HN 0.242 nan 8.270 nan 0.000 0.471 198 I N 2.040 122.416 120.570 -0.324 0.000 2.454 198 I HA -0.220 3.950 4.170 0.000 0.000 0.254 198 I C 0.995 176.830 176.117 -0.469 0.000 1.156 198 I CA 1.403 62.585 61.300 -0.197 0.000 1.433 198 I CB -0.921 37.039 38.000 -0.066 0.000 1.082 198 I HN 0.382 nan 8.210 nan 0.000 0.432 199 Q N 0.180 119.567 119.800 -0.689 0.000 2.233 199 Q HA 0.065 4.406 4.340 0.000 0.000 0.340 199 Q C 1.088 176.436 176.000 -1.086 0.000 0.899 199 Q CA -0.344 54.853 55.803 -1.009 0.000 1.139 199 Q CB -1.002 27.552 28.738 -0.307 0.000 1.273 199 Q HN 0.537 nan 8.270 nan 0.000 0.431 200 W N 0.355 120.921 121.300 -1.223 0.000 2.389 200 W HA -0.219 4.441 4.660 0.000 0.000 0.267 200 W C 0.614 176.975 176.519 -0.262 0.000 1.219 200 W CA 1.173 57.833 57.345 -1.142 0.000 1.189 200 W CB -0.870 28.101 29.460 -0.815 0.000 1.129 200 W HN 0.459 nan 8.180 nan 0.000 0.581 201 S N 0.903 116.243 115.700 -0.599 0.000 2.470 201 S HA -0.083 4.387 4.470 0.000 0.000 0.225 201 S C 0.764 175.360 174.600 -0.007 0.000 1.006 201 S CA 0.345 58.347 58.200 -0.330 0.000 0.934 201 S CB -0.781 62.059 63.200 -0.600 0.000 0.778 201 S HN 0.071 nan 8.310 nan 0.000 0.517 202 N N 2.252 120.983 118.700 0.053 0.000 3.254 202 N HA 0.371 5.112 4.740 0.000 0.000 0.308 202 N C -1.074 174.625 175.510 0.315 0.000 1.281 202 N CA 0.022 53.173 53.050 0.169 0.000 1.212 202 N CB 0.284 38.880 38.487 0.183 0.000 1.478 202 N HN 0.412 nan 8.380 nan 0.000 0.548 203 L N 0.913 122.290 121.223 0.258 0.000 2.409 203 L HA 0.390 4.730 4.340 0.000 0.000 0.272 203 L C -0.719 176.172 176.870 0.035 0.000 0.980 203 L CA -0.754 54.196 54.840 0.183 0.000 0.826 203 L CB 2.070 44.280 42.059 0.252 0.000 1.268 203 L HN 0.016 nan 8.230 nan 0.000 0.407 204 Q N 3.162 122.932 119.800 -0.049 0.000 2.303 204 Q HA 0.602 4.942 4.340 0.000 0.000 0.257 204 Q C -1.606 174.116 176.000 -0.463 0.000 0.941 204 Q CA -0.306 55.324 55.803 -0.289 0.000 0.931 204 Q CB 1.529 30.032 28.738 -0.393 0.000 1.215 204 Q HN 0.530 nan 8.270 nan 0.000 0.437 205 V N 5.416 125.035 119.914 -0.491 0.000 2.427 205 V HA 0.475 4.596 4.120 0.000 0.000 0.286 205 V C -0.695 175.028 176.094 -0.619 0.000 1.034 205 V CA -0.541 61.504 62.300 -0.425 0.000 0.893 205 V CB 0.754 32.438 31.823 -0.232 0.000 0.982 205 V HN 0.653 nan 8.190 nan 0.000 0.452 206 F N 2.390 122.188 119.950 -0.255 0.000 2.402 206 F HA 0.379 4.906 4.527 0.000 0.000 0.355 206 F C 0.303 175.938 175.800 -0.275 0.000 1.123 206 F CA -0.948 56.899 58.000 -0.255 0.000 1.021 206 F CB 1.301 40.139 39.000 -0.268 0.000 1.160 206 F HN 0.445 nan 8.300 nan 0.000 0.451 207 D N 3.282 123.640 120.400 -0.071 0.000 2.374 207 D HA 0.376 5.017 4.640 0.000 0.000 0.240 207 D C 0.204 176.388 176.300 -0.193 0.000 1.229 207 D CA 0.145 54.059 54.000 -0.143 0.000 0.895 207 D CB 1.085 41.826 40.800 -0.097 0.000 1.046 207 D HN 0.599 nan 8.370 nan 0.000 0.498 208 A N 4.510 127.091 122.820 -0.399 0.000 2.630 208 A HA 0.156 4.476 4.320 0.000 0.000 0.290 208 A C 1.633 179.008 177.584 -0.348 0.000 1.267 208 A CA -0.393 51.280 52.037 -0.605 0.000 0.950 208 A CB 0.011 18.170 19.000 -1.402 0.000 1.144 208 A HN 0.537 nan 8.150 nan 0.000 0.527 209 R N 0.470 120.853 120.500 -0.196 0.000 2.341 209 R HA -0.121 4.219 4.340 0.000 0.000 0.213 209 R C 0.940 177.190 176.300 -0.084 0.000 1.082 209 R CA 1.452 57.490 56.100 -0.103 0.000 1.017 209 R CB -0.284 30.004 30.300 -0.019 0.000 0.860 209 R HN 0.889 nan 8.270 nan 0.000 0.473 210 N N -1.391 117.275 118.700 -0.057 0.000 2.214 210 N HA 0.030 4.771 4.740 0.000 0.000 0.214 210 N C -0.057 175.478 175.510 0.041 0.000 1.132 210 N CA -0.494 52.557 53.050 0.001 0.000 0.856 210 N CB 0.368 38.873 38.487 0.030 0.000 1.020 210 N HN -0.039 nan 8.380 nan 0.000 0.509 211 C N 0.059 119.358 119.300 -0.002 0.000 2.662 211 C HA 0.300 4.760 4.460 0.000 0.000 0.420 211 C C 1.369 176.456 174.990 0.162 0.000 1.314 211 C CA 0.036 59.123 59.018 0.116 0.000 1.963 211 C CB 0.474 28.309 27.740 0.158 0.000 2.686 211 C HN 0.621 nan 8.230 nan 0.000 0.609 212 S N 0.671 116.554 115.700 0.305 0.000 2.727 212 S HA 0.159 4.629 4.470 0.000 0.000 0.249 212 S C 0.424 175.240 174.600 0.359 0.000 1.079 212 S CA 0.415 58.840 58.200 0.375 0.000 0.912 212 S CB 0.359 63.691 63.200 0.220 0.000 0.861 212 S HN 0.973 nan 8.310 nan 0.000 0.484 213 T N -0.816 113.907 114.554 0.282 0.000 2.930 213 T HA 0.807 5.157 4.350 0.000 0.000 0.290 213 T C 1.050 175.859 174.700 0.183 0.000 1.052 213 T CA -0.157 62.054 62.100 0.185 0.000 1.017 213 T CB 1.678 70.628 68.868 0.135 0.000 1.137 213 T HN 0.002 nan 8.240 nan 0.000 0.511 214 A N 0.203 123.101 122.820 0.130 0.000 1.969 214 A HA -0.043 4.277 4.320 0.000 0.000 0.218 214 A C 2.330 179.938 177.584 0.041 0.000 1.169 214 A CA 0.983 53.106 52.037 0.143 0.000 0.635 214 A CB -0.866 18.292 19.000 0.263 0.000 0.810 214 A HN 0.821 nan 8.150 nan 0.000 0.445 215 Q N -0.146 119.703 119.800 0.081 0.000 2.084 215 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 215 Q C 1.832 177.838 176.000 0.009 0.000 0.978 215 Q CA 1.722 57.506 55.803 -0.032 0.000 0.844 215 Q CB -0.265 28.521 28.738 0.079 0.000 0.898 215 Q HN 0.811 nan 8.270 nan 0.000 0.426 216 E N 0.159 120.416 120.200 0.095 0.000 2.106 216 E HA -0.107 4.243 4.350 0.000 0.000 0.192 216 E C 2.105 178.864 176.600 0.266 0.000 0.984 216 E CA 0.684 57.170 56.400 0.143 0.000 0.806 216 E CB -0.085 29.744 29.700 0.216 0.000 0.750 216 E HN 0.322 nan 8.360 nan 0.000 0.458 217 M N 0.107 119.858 119.600 0.251 0.000 2.108 217 M HA -0.167 4.313 4.480 0.000 0.000 0.261 217 M C 2.226 178.626 176.300 0.166 0.000 1.066 217 M CA 1.336 56.781 55.300 0.242 0.000 1.107 217 M CB -0.334 32.204 32.600 -0.103 0.000 1.356 217 M HN 0.116 nan 8.290 nan 0.000 0.406 218 F N 1.508 121.325 119.950 -0.221 0.000 2.095 218 F HA -0.278 4.249 4.527 0.000 0.000 0.298 218 F C 2.526 178.226 175.800 -0.167 0.000 1.104 218 F CA 1.705 59.493 58.000 -0.353 0.000 1.232 218 F CB -0.363 38.124 39.000 -0.855 0.000 0.987 218 F HN 0.121 nan 8.300 nan 0.000 0.475 219 Q N -0.400 119.267 119.800 -0.222 0.000 2.079 219 Q HA -0.188 4.152 4.340 0.000 0.000 0.200 219 Q C 2.337 178.170 176.000 -0.279 0.000 0.974 219 Q CA 1.653 57.267 55.803 -0.315 0.000 0.840 219 Q CB -1.002 27.607 28.738 -0.215 0.000 0.898 219 Q HN 0.588 nan 8.270 nan 0.000 0.430 220 H N 0.176 119.186 119.070 -0.100 0.000 2.387 220 H HA -0.014 4.542 4.556 0.000 0.000 0.299 220 H C 2.227 177.477 175.328 -0.130 0.000 1.090 220 H CA 1.024 57.009 56.048 -0.105 0.000 1.332 220 H CB 0.029 29.806 29.762 0.025 0.000 1.386 220 H HN 0.214 nan 8.280 nan 0.000 0.516 221 I N -0.207 120.394 120.570 0.052 0.000 2.315 221 I HA -0.258 3.912 4.170 0.000 0.000 0.248 221 I C 2.655 178.672 176.117 -0.167 0.000 1.117 221 I CA 0.548 61.826 61.300 -0.035 0.000 1.404 221 I CB -0.225 37.753 38.000 -0.037 0.000 1.071 221 I HN 0.207 nan 8.210 nan 0.000 0.419 222 C N 0.775 119.869 119.300 -0.344 0.000 2.413 222 C HA -0.145 4.315 4.460 0.000 0.000 0.276 222 C C 2.931 177.794 174.990 -0.212 0.000 1.248 222 C CA 0.889 59.697 59.018 -0.351 0.000 1.742 222 C CB -1.194 26.231 27.740 -0.524 0.000 2.017 222 C HN 0.427 nan 8.230 nan 0.000 0.481 223 R N -0.564 119.795 120.500 -0.235 0.000 2.081 223 R HA -0.157 4.183 4.340 0.000 0.000 0.235 223 R C 2.088 178.230 176.300 -0.262 0.000 1.131 223 R CA 1.800 57.742 56.100 -0.263 0.000 0.960 223 R CB -0.647 29.418 30.300 -0.391 0.000 0.856 223 R HN 0.730 nan 8.270 nan 0.000 0.436 224 H N 0.647 119.493 119.070 -0.374 0.000 2.293 224 H HA -0.078 4.478 4.556 0.000 0.000 0.300 224 H C 2.083 177.389 175.328 -0.037 0.000 1.082 224 H CA 1.913 57.815 56.048 -0.243 0.000 1.308 224 H CB 0.029 29.695 29.762 -0.160 0.000 1.375 224 H HN 0.064 nan 8.280 nan 0.000 0.495 225 I N 0.456 121.115 120.570 0.148 0.000 2.208 225 I HA -0.275 3.895 4.170 0.000 0.000 0.245 225 I C 2.530 178.689 176.117 0.071 0.000 1.097 225 I CA 0.687 62.037 61.300 0.084 0.000 1.363 225 I CB -0.214 37.769 38.000 -0.029 0.000 1.051 225 I HN 0.426 nan 8.210 nan 0.000 0.413 226 L N 0.091 121.331 121.223 0.029 0.000 2.017 226 L HA -0.273 4.067 4.340 0.000 0.000 0.208 226 L C 2.642 179.554 176.870 0.070 0.000 1.073 226 L CA 2.190 57.045 54.840 0.024 0.000 0.745 226 L CB -0.783 41.269 42.059 -0.012 0.000 0.894 226 L HN 0.289 nan 8.230 nan 0.000 0.432 227 Y N 0.594 120.892 120.300 -0.003 0.000 2.163 227 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 227 Y C 2.485 178.439 175.900 0.089 0.000 1.136 227 Y CA 2.015 60.151 58.100 0.060 0.000 1.147 227 Y CB -0.345 38.199 38.460 0.139 0.000 0.987 227 Y HN 0.187 nan 8.280 nan 0.000 0.509 228 A N -0.476 122.419 122.820 0.124 0.000 1.902 228 A HA -0.159 4.162 4.320 0.000 0.000 0.217 228 A C 2.196 179.790 177.584 0.017 0.000 1.181 228 A CA 2.238 54.318 52.037 0.073 0.000 0.623 228 A CB -1.350 17.816 19.000 0.278 0.000 0.818 228 A HN 0.534 nan 8.150 nan 0.000 0.443 229 T N -0.285 114.293 114.554 0.040 0.000 2.708 229 T HA -0.147 4.203 4.350 0.000 0.000 0.266 229 T C 1.049 175.741 174.700 -0.014 0.000 1.037 229 T CA 1.142 63.263 62.100 0.035 0.000 1.146 229 T CB -0.548 68.342 68.868 0.036 0.000 0.865 229 T HN 0.744 nan 8.240 nan 0.000 0.435 230 N N 1.267 119.933 118.700 -0.058 0.000 2.714 230 N HA -0.278 4.462 4.740 0.000 0.000 0.252 230 N C -0.758 174.725 175.510 -0.046 0.000 1.014 230 N CA 0.318 53.318 53.050 -0.084 0.000 0.735 230 N CB -0.954 37.440 38.487 -0.155 0.000 0.924 230 N HN 0.394 nan 8.380 nan 0.000 0.540 231 N N -1.784 116.901 118.700 -0.025 0.000 2.681 231 N HA -0.251 4.490 4.740 0.000 0.000 0.250 231 N C 1.125 176.623 175.510 -0.020 0.000 1.133 231 N CA 1.803 54.842 53.050 -0.019 0.000 0.732 231 N CB -1.491 36.984 38.487 -0.020 0.000 1.107 231 N HN 0.950 nan 8.380 nan 0.000 0.559 232 G N -0.240 108.553 108.800 -0.011 0.000 2.391 232 G HA2 -0.275 3.685 3.960 0.000 0.000 0.204 232 G HA3 -0.275 3.685 3.960 0.000 0.000 0.204 232 G C 0.014 174.907 174.900 -0.011 0.000 1.012 232 G CA 0.116 45.213 45.100 -0.005 0.000 0.651 232 G HN 0.456 nan 8.290 nan 0.000 0.494 233 N N 2.457 121.134 118.700 -0.038 0.000 3.050 233 N HA 0.317 5.057 4.740 0.000 0.000 0.289 233 N C 0.867 176.336 175.510 -0.068 0.000 1.209 233 N CA -0.455 52.553 53.050 -0.070 0.000 1.154 233 N CB -0.466 37.980 38.487 -0.070 0.000 1.444 233 N HN 0.345 nan 8.380 nan 0.000 0.529 234 I N 1.668 122.223 120.570 -0.026 0.000 2.906 234 I HA -0.143 4.027 4.170 0.000 0.000 0.302 234 I C 0.789 176.993 176.117 0.143 0.000 1.220 234 I CA 0.911 62.265 61.300 0.089 0.000 1.441 234 I CB -0.352 37.803 38.000 0.257 0.000 1.336 234 I HN 0.326 nan 8.210 nan 0.000 0.565 235 R N 4.014 124.583 120.500 0.115 0.000 2.534 235 R HA 0.382 4.722 4.340 0.000 0.000 0.301 235 R C -0.425 176.013 176.300 0.230 0.000 0.961 235 R CA -0.647 55.535 56.100 0.138 0.000 0.871 235 R CB 1.900 32.079 30.300 -0.202 0.000 1.170 235 R HN 0.546 nan 8.270 nan 0.000 0.446 236 S N 1.643 117.502 115.700 0.265 0.000 2.510 236 S HA 0.478 4.949 4.470 0.000 0.000 0.279 236 S C -0.316 174.355 174.600 0.118 0.000 1.284 236 S CA -0.299 57.964 58.200 0.105 0.000 1.059 236 S CB 1.225 64.394 63.200 -0.052 0.000 0.901 236 S HN 0.690 nan 8.310 nan 0.000 0.491 237 A N 3.074 125.937 122.820 0.073 0.000 2.594 237 A HA 0.868 5.188 4.320 0.000 0.000 0.291 237 A C -1.225 176.371 177.584 0.020 0.000 1.105 237 A CA -0.705 51.320 52.037 -0.021 0.000 0.694 237 A CB 1.266 20.239 19.000 -0.045 0.000 1.291 237 A HN 0.809 nan 8.150 nan 0.000 0.410 238 I N 0.405 120.970 120.570 -0.008 0.000 2.644 238 I HA 0.556 4.726 4.170 0.000 0.000 0.291 238 I C -1.203 174.978 176.117 0.106 0.000 1.180 238 I CA -0.082 61.312 61.300 0.156 0.000 1.040 238 I CB 2.329 40.347 38.000 0.030 0.000 1.255 238 I HN 0.585 nan 8.210 nan 0.000 0.422 239 T N 6.587 121.249 114.554 0.181 0.000 2.758 239 T HA 0.419 4.769 4.350 0.000 0.000 0.285 239 T C -0.553 173.986 174.700 -0.268 0.000 0.981 239 T CA -0.351 61.717 62.100 -0.053 0.000 0.965 239 T CB 1.373 70.193 68.868 -0.080 0.000 0.927 239 T HN 0.273 nan 8.240 nan 0.000 0.448 240 V N 5.368 125.070 119.914 -0.353 0.000 2.333 240 V HA 0.425 4.545 4.120 0.000 0.000 0.274 240 V C -0.196 175.659 176.094 -0.399 0.000 1.028 240 V CA -0.749 61.357 62.300 -0.324 0.000 0.851 240 V CB -0.309 31.284 31.823 -0.384 0.000 1.000 240 V HN 0.708 nan 8.190 nan 0.000 0.456 241 F N 5.337 125.240 119.950 -0.078 0.000 2.352 241 F HA 0.463 4.990 4.527 0.000 0.000 0.304 241 F C -1.733 173.998 175.800 -0.116 0.000 1.215 241 F CA -2.245 55.641 58.000 -0.191 0.000 1.121 241 F CB 0.076 38.966 39.000 -0.184 0.000 1.329 241 F HN 0.291 nan 8.300 nan 0.000 0.528 242 P HA -0.006 nan 4.420 nan 0.000 0.265 242 P C -1.155 176.135 177.300 -0.015 0.000 1.187 242 P CA -0.124 62.882 63.100 -0.157 0.000 0.766 242 P CB 0.211 31.640 31.700 -0.451 0.000 0.820 243 Q N 2.922 122.618 119.800 -0.173 0.000 2.394 243 Q HA 0.152 4.492 4.340 0.000 0.000 0.248 243 Q C 0.090 175.939 176.000 -0.252 0.000 0.992 243 Q CA -0.661 54.789 55.803 -0.589 0.000 0.888 243 Q CB 0.770 28.883 28.738 -1.041 0.000 1.257 243 Q HN 0.316 nan 8.270 nan 0.000 0.462 244 R N 1.403 121.758 120.500 -0.243 0.000 2.522 244 R HA -0.008 4.332 4.340 0.000 0.000 0.284 244 R C 0.146 176.384 176.300 -0.102 0.000 1.032 244 R CA 0.740 56.785 56.100 -0.092 0.000 1.049 244 R CB 0.521 30.769 30.300 -0.087 0.000 0.956 244 R HN 0.953 nan 8.270 nan 0.000 0.422 245 S N 2.789 118.468 115.700 -0.034 0.000 2.500 245 S HA -0.062 4.408 4.470 0.000 0.000 0.174 245 S C 0.967 175.546 174.600 -0.035 0.000 0.857 245 S CA 0.356 58.525 58.200 -0.052 0.000 0.905 245 S CB -0.197 62.963 63.200 -0.066 0.000 0.819 245 S HN 0.823 nan 8.310 nan 0.000 0.557 246 D N 0.178 120.571 120.400 -0.013 0.000 2.350 246 D HA 0.270 4.911 4.640 0.000 0.000 0.213 246 D C 1.427 177.752 176.300 0.041 0.000 1.031 246 D CA 0.850 54.858 54.000 0.013 0.000 0.861 246 D CB -0.246 40.565 40.800 0.018 0.000 0.926 246 D HN 0.888 nan 8.370 nan 0.000 0.520 247 G N 0.843 109.678 108.800 0.057 0.000 2.195 247 G HA2 -0.300 3.660 3.960 0.000 0.000 0.246 247 G HA3 -0.300 3.660 3.960 0.000 0.000 0.246 247 G C 1.046 175.983 174.900 0.062 0.000 0.984 247 G CA 0.351 45.476 45.100 0.041 0.000 0.633 247 G HN 0.423 nan 8.290 nan 0.000 0.525 248 K N -0.270 120.214 120.400 0.140 0.000 2.353 248 K HA 0.196 4.517 4.320 0.000 0.000 0.195 248 K C 0.480 177.049 176.600 -0.052 0.000 1.031 248 K CA 0.412 56.739 56.287 0.067 0.000 1.079 248 K CB 0.399 32.948 32.500 0.082 0.000 0.857 248 K HN 0.501 nan 8.250 nan 0.000 0.535 249 H N 0.799 119.864 119.070 -0.008 0.000 2.481 249 H HA 0.216 4.772 4.556 0.000 0.000 0.273 249 H C -0.943 174.375 175.328 -0.016 0.000 1.145 249 H CA -0.909 55.126 56.048 -0.021 0.000 0.964 249 H CB -0.061 29.711 29.762 0.016 0.000 1.722 249 H HN -0.022 nan 8.280 nan 0.000 0.573 250 D N 0.291 120.728 120.400 0.062 0.000 2.414 250 D HA 0.033 4.674 4.640 0.000 0.000 0.242 250 D C -0.157 176.135 176.300 -0.013 0.000 1.129 250 D CA 0.403 54.452 54.000 0.082 0.000 0.885 250 D CB 0.503 41.335 40.800 0.053 0.000 1.198 250 D HN 0.127 nan 8.370 nan 0.000 0.437 251 F N 2.427 122.400 119.950 0.038 0.000 2.420 251 F HA 0.437 4.964 4.527 0.000 0.000 0.342 251 F C 0.779 176.585 175.800 0.010 0.000 1.113 251 F CA -0.371 57.628 58.000 -0.000 0.000 1.059 251 F CB 0.930 39.927 39.000 -0.004 0.000 1.128 251 F HN -0.110 nan 8.300 nan 0.000 0.475 252 R N 3.501 124.072 120.500 0.120 0.000 2.668 252 R HA 0.514 4.854 4.340 0.000 0.000 0.272 252 R C -1.890 174.524 176.300 0.191 0.000 1.019 252 R CA -1.127 55.065 56.100 0.153 0.000 0.894 252 R CB 2.123 32.527 30.300 0.174 0.000 1.228 252 R HN 0.478 nan 8.270 nan 0.000 0.460 253 L N 1.582 122.901 121.223 0.160 0.000 2.272 253 L HA 0.377 4.717 4.340 0.000 0.000 0.289 253 L C 0.566 177.607 176.870 0.285 0.000 1.032 253 L CA -0.140 54.798 54.840 0.164 0.000 0.810 253 L CB 0.875 42.957 42.059 0.039 0.000 1.205 253 L HN 0.580 nan 8.230 nan 0.000 0.422 254 W N 0.653 121.966 121.300 0.023 0.000 2.678 254 W HA 0.048 4.709 4.660 0.001 0.000 0.256 254 W C 0.698 177.116 176.519 -0.169 0.000 1.280 254 W CA -0.499 56.919 57.345 0.122 0.000 1.345 254 W CB -0.970 28.711 29.460 0.369 0.000 1.118 254 W HN 0.485 nan 8.180 nan 0.000 0.629 255 N N -0.190 118.407 118.700 -0.172 0.000 2.444 255 N HA 0.031 4.771 4.740 0.000 0.000 0.255 255 N C 1.414 176.680 175.510 -0.407 0.000 1.255 255 N CA 0.846 53.494 53.050 -0.670 0.000 0.933 255 N CB 0.786 39.079 38.487 -0.323 0.000 1.143 255 N HN -0.136 nan 8.380 nan 0.000 0.453 256 S N 0.176 115.623 115.700 -0.422 0.000 2.421 256 S HA 0.039 4.509 4.470 0.000 0.000 0.224 256 S C 0.294 174.766 174.600 -0.213 0.000 1.035 256 S CA 0.485 58.552 58.200 -0.222 0.000 0.953 256 S CB 0.101 63.220 63.200 -0.135 0.000 0.810 256 S HN 0.617 nan 8.310 nan 0.000 0.497 257 Q N -0.541 119.118 119.800 -0.236 0.000 2.423 257 Q HA 0.522 4.862 4.340 0.000 0.000 0.278 257 Q C 0.263 176.104 176.000 -0.265 0.000 1.097 257 Q CA -0.544 55.114 55.803 -0.241 0.000 0.809 257 Q CB 2.090 30.718 28.738 -0.184 0.000 1.391 257 Q HN 0.106 nan 8.270 nan 0.000 0.428 258 L N 0.552 121.609 121.223 -0.276 0.000 2.017 258 L HA -0.024 4.317 4.340 0.000 0.000 0.208 258 L C 0.553 177.256 176.870 -0.278 0.000 1.073 258 L CA 1.401 56.093 54.840 -0.247 0.000 0.745 258 L CB 0.010 41.911 42.059 -0.262 0.000 0.894 258 L HN 0.510 nan 8.230 nan 0.000 0.432 259 I N -0.457 119.865 120.570 -0.414 0.000 2.389 259 I HA 0.361 4.532 4.170 0.000 0.000 0.288 259 I C -0.170 175.301 176.117 -1.077 0.000 0.999 259 I CA -0.329 60.580 61.300 -0.652 0.000 1.129 259 I CB 1.769 39.359 38.000 -0.683 0.000 1.288 259 I HN 0.069 nan 8.210 nan 0.000 0.444 260 R N 4.182 124.176 120.500 -0.843 0.000 2.663 260 R HA 0.476 4.817 4.340 0.000 0.000 0.267 260 R C -1.801 174.249 176.300 -0.417 0.000 1.038 260 R CA -0.732 54.955 56.100 -0.690 0.000 0.886 260 R CB 1.912 32.049 30.300 -0.272 0.000 1.249 260 R HN 0.301 nan 8.270 nan 0.000 0.463 261 Y N 0.734 120.995 120.300 -0.064 0.000 2.301 261 Y HA 0.506 5.056 4.550 0.000 0.000 0.325 261 Y C 0.774 176.643 175.900 -0.052 0.000 1.203 261 Y CA -0.508 57.584 58.100 -0.013 0.000 1.255 261 Y CB 1.333 39.832 38.460 0.066 0.000 1.232 261 Y HN 0.676 nan 8.280 nan 0.000 0.501 262 A N 1.289 124.153 122.820 0.073 0.000 2.386 262 A HA 0.573 4.894 4.320 0.000 0.000 0.248 262 A C 0.538 177.896 177.584 -0.376 0.000 1.082 262 A CA 0.207 52.107 52.037 -0.229 0.000 0.789 262 A CB -0.246 18.549 19.000 -0.341 0.000 1.025 262 A HN 0.922 nan 8.150 nan 0.000 0.490 263 G N 0.408 108.939 108.800 -0.448 0.000 2.502 263 G HA2 0.554 4.515 3.960 0.000 0.000 0.311 263 G HA3 0.554 4.515 3.960 0.000 0.000 0.311 263 G C -1.231 173.443 174.900 -0.376 0.000 1.270 263 G CA -0.226 44.696 45.100 -0.297 0.000 0.948 263 G HN 0.489 nan 8.290 nan 0.000 0.487 264 Y N 1.225 121.571 120.300 0.076 0.000 2.335 264 Y HA 0.384 4.934 4.550 0.000 0.000 0.338 264 Y C 0.615 176.574 175.900 0.097 0.000 0.977 264 Y CA -1.017 57.146 58.100 0.106 0.000 1.114 264 Y CB 1.737 40.303 38.460 0.177 0.000 1.182 264 Y HN 0.286 nan 8.280 nan 0.000 0.463 265 Q N 3.249 123.194 119.800 0.243 0.000 2.352 265 Q HA 0.269 4.609 4.340 0.000 0.000 0.260 265 Q C -0.548 175.535 176.000 0.138 0.000 0.976 265 Q CA 0.199 56.092 55.803 0.150 0.000 0.881 265 Q CB 1.010 29.814 28.738 0.111 0.000 1.235 265 Q HN 0.647 nan 8.270 nan 0.000 0.419 266 M N 4.127 123.783 119.600 0.093 0.000 2.644 266 M HA 0.287 4.767 4.480 0.000 0.000 0.316 266 M C -1.357 174.964 176.300 0.034 0.000 1.200 266 M CA -2.314 53.021 55.300 0.059 0.000 0.944 266 M CB 0.840 33.474 32.600 0.057 0.000 1.691 266 M HN 0.274 nan 8.290 nan 0.000 0.471 267 P HA -0.197 nan 4.420 nan 0.000 0.216 267 P C 0.413 177.721 177.300 0.013 0.000 1.153 267 P CA 1.814 64.916 63.100 0.004 0.000 0.858 267 P CB -0.163 31.529 31.700 -0.013 0.000 0.789 268 D N -1.743 118.667 120.400 0.018 0.000 2.349 268 D HA 0.095 4.735 4.640 0.000 0.000 0.224 268 D C 1.432 177.751 176.300 0.032 0.000 1.029 268 D CA 0.655 54.668 54.000 0.022 0.000 0.879 268 D CB -0.810 40.002 40.800 0.021 0.000 0.906 268 D HN 0.336 nan 8.370 nan 0.000 0.528 269 G N 0.030 108.852 108.800 0.038 0.000 2.157 269 G HA2 -0.259 3.701 3.960 0.000 0.000 0.239 269 G HA3 -0.259 3.701 3.960 0.000 0.000 0.239 269 G C 0.510 175.443 174.900 0.056 0.000 0.982 269 G CA 0.471 45.599 45.100 0.046 0.000 0.650 269 G HN 0.754 nan 8.290 nan 0.000 0.527 270 T N -1.480 113.109 114.554 0.059 0.000 2.810 270 T HA 0.734 5.084 4.350 0.000 0.000 0.277 270 T C 0.781 175.527 174.700 0.076 0.000 0.973 270 T CA -0.242 61.900 62.100 0.070 0.000 0.949 270 T CB 2.326 71.236 68.868 0.069 0.000 1.075 270 T HN 0.915 nan 8.240 nan 0.000 0.537 271 I N -0.304 120.312 120.570 0.076 0.000 2.707 271 I HA 0.667 4.837 4.170 0.000 0.000 0.309 271 I C -0.453 175.713 176.117 0.082 0.000 1.001 271 I CA -1.558 59.786 61.300 0.074 0.000 1.129 271 I CB 1.755 39.777 38.000 0.037 0.000 1.308 271 I HN 0.776 nan 8.210 nan 0.000 0.466 272 R N 4.617 125.185 120.500 0.113 0.000 2.631 272 R HA 0.532 4.872 4.340 0.000 0.000 0.289 272 R C -0.518 175.865 176.300 0.138 0.000 1.303 272 R CA 0.377 56.552 56.100 0.125 0.000 0.989 272 R CB 0.961 31.369 30.300 0.181 0.000 1.208 272 R HN 1.068 nan 8.270 nan 0.000 0.461 273 G N 2.300 111.107 108.800 0.012 0.000 2.395 273 G HA2 -0.192 3.768 3.960 0.000 0.000 0.201 273 G HA3 -0.192 3.768 3.960 0.000 0.000 0.201 273 G C -1.635 173.289 174.900 0.040 0.000 1.206 273 G CA -0.234 44.853 45.100 -0.022 0.000 1.210 273 G HN 0.514 nan 8.290 nan 0.000 0.557 274 D N 1.261 121.714 120.400 0.090 0.000 2.373 274 D HA 0.708 5.348 4.640 0.000 0.000 0.227 274 D C 1.322 177.661 176.300 0.066 0.000 1.091 274 D CA 0.757 54.851 54.000 0.157 0.000 0.840 274 D CB 1.122 42.085 40.800 0.272 0.000 1.060 274 D HN 0.893 nan 8.370 nan 0.000 0.502 275 A N 4.017 126.857 122.820 0.033 0.000 1.908 275 A HA -0.120 4.200 4.320 0.000 0.000 0.218 275 A C 2.035 179.647 177.584 0.046 0.000 1.181 275 A CA 1.881 53.930 52.037 0.020 0.000 0.627 275 A CB -0.728 18.262 19.000 -0.017 0.000 0.818 275 A HN 0.664 nan 8.150 nan 0.000 0.445 276 A N -0.517 122.343 122.820 0.067 0.000 2.234 276 A HA 0.010 4.330 4.320 0.000 0.000 0.216 276 A C 1.878 179.521 177.584 0.098 0.000 1.167 276 A CA 1.976 54.064 52.037 0.085 0.000 0.698 276 A CB -1.001 18.058 19.000 0.099 0.000 0.779 276 A HN 0.896 nan 8.150 nan 0.000 0.475 277 T N -3.623 110.982 114.554 0.085 0.000 3.215 277 T HA 0.411 4.761 4.350 0.000 0.000 0.271 277 T C 1.280 176.010 174.700 0.050 0.000 1.012 277 T CA -0.123 62.035 62.100 0.097 0.000 0.899 277 T CB -0.314 68.609 68.868 0.091 0.000 1.089 277 T HN 0.240 nan 8.240 nan 0.000 0.552 278 L N 0.647 121.896 121.223 0.044 0.000 1.989 278 L HA -0.092 4.248 4.340 0.000 0.000 0.211 278 L C 2.953 179.827 176.870 0.007 0.000 1.071 278 L CA 1.818 56.670 54.840 0.020 0.000 0.749 278 L CB -0.365 41.721 42.059 0.045 0.000 0.890 278 L HN 0.422 nan 8.230 nan 0.000 0.431 279 E N -0.724 119.507 120.200 0.051 0.000 2.051 279 E HA -0.260 4.090 4.350 0.000 0.000 0.192 279 E C 2.043 178.522 176.600 -0.201 0.000 0.991 279 E CA 1.473 57.875 56.400 0.002 0.000 0.799 279 E CB -0.147 29.663 29.700 0.183 0.000 0.748 279 E HN 0.316 nan 8.360 nan 0.000 0.449 280 F N 1.766 121.521 119.950 -0.325 0.000 2.102 280 F HA -0.202 4.325 4.527 0.000 0.000 0.298 280 F C 2.422 178.034 175.800 -0.314 0.000 1.105 280 F CA 1.674 59.398 58.000 -0.460 0.000 1.239 280 F CB -0.667 38.178 39.000 -0.258 0.000 0.991 280 F HN -0.085 nan 8.300 nan 0.000 0.474 281 T N -0.146 114.232 114.554 -0.294 0.000 2.665 281 T HA -0.314 4.037 4.350 0.000 0.000 0.268 281 T C 1.775 176.326 174.700 -0.248 0.000 1.035 281 T CA 1.822 63.722 62.100 -0.335 0.000 1.151 281 T CB -0.437 68.280 68.868 -0.252 0.000 0.862 281 T HN 0.247 nan 8.240 nan 0.000 0.438 282 Q N 0.711 120.402 119.800 -0.181 0.000 2.124 282 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 282 Q C 2.100 177.987 176.000 -0.188 0.000 0.977 282 Q CA 1.173 56.904 55.803 -0.121 0.000 0.850 282 Q CB -0.727 27.960 28.738 -0.085 0.000 0.901 282 Q HN 0.489 nan 8.270 nan 0.000 0.429 283 L N -0.514 120.515 121.223 -0.324 0.000 2.083 283 L HA -0.153 4.187 4.340 0.000 0.000 0.209 283 L C 2.057 178.750 176.870 -0.295 0.000 1.083 283 L CA 1.757 56.404 54.840 -0.321 0.000 0.752 283 L CB -0.772 40.984 42.059 -0.505 0.000 0.899 283 L HN 0.360 nan 8.230 nan 0.000 0.433 284 C N -0.349 118.677 119.300 -0.457 0.000 2.453 284 C HA -0.113 4.347 4.460 0.000 0.000 0.277 284 C C 2.677 177.661 174.990 -0.011 0.000 1.262 284 C CA 0.893 59.694 59.018 -0.363 0.000 1.718 284 C CB -0.925 26.411 27.740 -0.674 0.000 2.031 284 C HN 0.597 nan 8.230 nan 0.000 0.480 285 I N 1.240 121.853 120.570 0.071 0.000 2.208 285 I HA -0.211 3.959 4.170 0.000 0.000 0.245 285 I C 2.012 178.118 176.117 -0.018 0.000 1.097 285 I CA 1.563 62.920 61.300 0.096 0.000 1.363 285 I CB -0.622 37.415 38.000 0.062 0.000 1.051 285 I HN 0.336 nan 8.210 nan 0.000 0.413 286 D N 0.778 121.133 120.400 -0.075 0.000 2.219 286 D HA -0.072 4.568 4.640 0.000 0.000 0.205 286 D C 2.014 178.274 176.300 -0.067 0.000 0.970 286 D CA 1.105 55.045 54.000 -0.101 0.000 0.851 286 D CB -0.062 40.675 40.800 -0.105 0.000 0.943 286 D HN 0.345 nan 8.370 nan 0.000 0.488 287 L N -0.810 120.383 121.223 -0.050 0.000 2.612 287 L HA 0.218 4.558 4.340 0.000 0.000 0.230 287 L C 1.581 178.433 176.870 -0.031 0.000 1.140 287 L CA 0.341 55.158 54.840 -0.038 0.000 0.896 287 L CB 0.131 42.159 42.059 -0.051 0.000 1.065 287 L HN 0.136 nan 8.230 nan 0.000 0.447 288 G N -1.235 107.557 108.800 -0.014 0.000 2.259 288 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 288 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 288 G C -0.033 174.881 174.900 0.022 0.000 1.001 288 G CA -0.353 44.737 45.100 -0.016 0.000 0.627 288 G HN 0.279 nan 8.290 nan 0.000 0.501 289 W N 3.651 124.868 121.300 -0.138 0.000 2.347 289 W HA 0.492 5.152 4.660 0.000 0.000 0.333 289 W C 0.792 177.245 176.519 -0.110 0.000 1.383 289 W CA 0.412 57.679 57.345 -0.130 0.000 1.283 289 W CB 0.503 29.872 29.460 -0.152 0.000 1.253 289 W HN 0.220 nan 8.180 nan 0.000 0.563 290 K N 9.309 129.290 120.400 -0.698 0.000 2.284 290 K HA 0.222 4.543 4.320 0.000 0.000 0.287 290 K C -2.128 173.749 176.600 -1.204 0.000 1.081 290 K CA -1.477 54.391 56.287 -0.699 0.000 0.910 290 K CB 0.501 32.735 32.500 -0.442 0.000 1.088 290 K HN 0.213 nan 8.250 nan 0.000 0.478 291 P HA 0.170 nan 4.420 nan 0.000 0.287 291 P C -1.069 175.733 177.300 -0.829 0.000 1.294 291 P CA -0.316 62.165 63.100 -1.032 0.000 0.776 291 P CB 0.902 32.210 31.700 -0.655 0.000 0.889 292 R N 2.613 122.735 120.500 -0.630 0.000 2.532 292 R HA 0.301 4.641 4.340 0.000 0.000 0.272 292 R C -0.212 175.712 176.300 -0.628 0.000 1.032 292 R CA -0.500 55.371 56.100 -0.382 0.000 1.089 292 R CB 0.486 30.688 30.300 -0.163 0.000 1.098 292 R HN 0.482 nan 8.270 nan 0.000 0.526 293 Y N -0.218 119.861 120.300 -0.370 0.000 2.833 293 Y HA 0.245 4.795 4.550 0.000 0.000 0.339 293 Y C 1.120 176.891 175.900 -0.214 0.000 1.032 293 Y CA -0.407 57.355 58.100 -0.562 0.000 1.450 293 Y CB 0.753 38.911 38.460 -0.504 0.000 1.296 293 Y HN 0.756 nan 8.280 nan 0.000 0.535 294 G N -0.132 108.685 108.800 0.029 0.000 2.557 294 G HA2 0.226 4.187 3.960 0.000 0.000 0.292 294 G HA3 0.226 4.187 3.960 0.000 0.000 0.292 294 G C 0.725 175.641 174.900 0.026 0.000 1.237 294 G CA -0.636 44.490 45.100 0.043 0.000 0.978 294 G HN 0.375 nan 8.290 nan 0.000 0.498 295 R N -1.271 119.094 120.500 -0.225 0.000 2.240 295 R HA 0.104 4.444 4.340 0.000 0.000 0.203 295 R C -0.102 175.631 176.300 -0.945 0.000 1.011 295 R CA 0.645 56.394 56.100 -0.585 0.000 1.007 295 R CB 0.065 29.807 30.300 -0.930 0.000 0.911 295 R HN 0.383 nan 8.270 nan 0.000 0.468 296 F N 0.685 120.513 119.950 -0.203 0.000 2.597 296 F HA 0.262 4.789 4.527 0.000 0.000 0.336 296 F C -0.800 174.902 175.800 -0.164 0.000 1.432 296 F CA -1.404 56.227 58.000 -0.615 0.000 1.120 296 F CB 0.497 39.099 39.000 -0.663 0.000 1.253 296 F HN -0.294 nan 8.300 nan 0.000 0.546 297 D N 1.516 122.034 120.400 0.197 0.000 2.347 297 D HA 0.213 4.854 4.640 0.000 0.000 0.235 297 D C 0.146 176.685 176.300 0.398 0.000 1.149 297 D CA 0.008 54.206 54.000 0.329 0.000 0.850 297 D CB 2.160 43.200 40.800 0.401 0.000 1.061 297 D HN -0.053 nan 8.370 nan 0.000 0.487 298 V N 3.896 124.026 119.914 0.360 0.000 2.485 298 V HA 0.004 4.124 4.120 0.000 0.000 0.287 298 V C 1.028 177.171 176.094 0.083 0.000 1.022 298 V CA -0.323 62.092 62.300 0.190 0.000 1.067 298 V CB 0.127 32.015 31.823 0.109 0.000 0.967 298 V HN 0.362 nan 8.190 nan 0.000 0.479 299 L N 8.754 129.929 121.223 -0.081 0.000 2.467 299 L HA 0.266 4.606 4.340 0.000 0.000 0.270 299 L C -1.555 175.150 176.870 -0.274 0.000 1.205 299 L CA -1.098 53.547 54.840 -0.326 0.000 0.828 299 L CB 0.574 42.500 42.059 -0.222 0.000 1.101 299 L HN 0.486 nan 8.230 nan 0.000 0.479 300 P HA 0.178 nan 4.420 nan 0.000 0.279 300 P C -1.094 176.159 177.300 -0.079 0.000 1.276 300 P CA -0.544 62.414 63.100 -0.237 0.000 0.801 300 P CB 0.883 32.339 31.700 -0.408 0.000 1.127 301 L N 0.464 121.729 121.223 0.070 0.000 2.276 301 L HA 0.282 4.623 4.340 0.000 0.000 0.286 301 L C 0.037 176.995 176.870 0.147 0.000 1.061 301 L CA -0.848 54.087 54.840 0.158 0.000 0.807 301 L CB 1.233 43.453 42.059 0.269 0.000 1.177 301 L HN 0.065 nan 8.230 nan 0.000 0.429 302 V N 5.987 125.993 119.914 0.154 0.000 2.294 302 V HA 0.336 4.457 4.120 0.000 0.000 0.272 302 V C 0.124 176.200 176.094 -0.031 0.000 1.027 302 V CA -0.307 62.001 62.300 0.014 0.000 0.823 302 V CB 0.961 32.847 31.823 0.105 0.000 1.030 302 V HN 0.505 nan 8.190 nan 0.000 0.457 303 L N 4.711 125.919 121.223 -0.025 0.000 2.307 303 L HA 0.631 4.971 4.340 0.000 0.000 0.284 303 L C -0.099 176.671 176.870 -0.165 0.000 1.023 303 L CA -0.350 54.482 54.840 -0.014 0.000 0.810 303 L CB 1.728 43.882 42.059 0.158 0.000 1.231 303 L HN 0.595 nan 8.230 nan 0.000 0.423 304 Q N 2.804 122.503 119.800 -0.168 0.000 2.331 304 Q HA 0.738 5.078 4.340 0.000 0.000 0.267 304 Q C -1.481 174.353 176.000 -0.276 0.000 1.006 304 Q CA -0.616 55.053 55.803 -0.225 0.000 0.818 304 Q CB 2.180 30.863 28.738 -0.090 0.000 1.276 304 Q HN 0.781 nan 8.270 nan 0.000 0.450 305 A N 3.617 126.202 122.820 -0.392 0.000 2.355 305 A HA 0.461 4.781 4.320 0.000 0.000 0.317 305 A C -0.289 176.782 177.584 -0.855 0.000 1.094 305 A CA -0.206 51.337 52.037 -0.823 0.000 0.764 305 A CB 1.173 19.978 19.000 -0.326 0.000 1.230 305 A HN 1.014 nan 8.150 nan 0.000 0.448 306 D N 1.129 120.656 120.400 -1.455 0.000 2.811 306 D HA -0.146 4.494 4.640 0.000 0.000 0.231 306 D C 1.177 177.294 176.300 -0.305 0.000 1.157 306 D CA 2.863 56.534 54.000 -0.548 0.000 0.716 306 D CB -1.071 39.622 40.800 -0.178 0.000 1.077 306 D HN 2.184 nan 8.370 nan 0.000 0.428 307 G N -1.314 107.300 108.800 -0.309 0.000 2.162 307 G HA2 -0.380 3.580 3.960 0.000 0.000 0.260 307 G HA3 -0.380 3.580 3.960 0.000 0.000 0.260 307 G C 0.346 175.175 174.900 -0.118 0.000 0.976 307 G CA 0.708 45.699 45.100 -0.182 0.000 0.655 307 G HN 0.613 nan 8.290 nan 0.000 0.533 308 Q N 0.187 119.890 119.800 -0.162 0.000 2.316 308 Q HA 0.410 4.750 4.340 0.000 0.000 0.215 308 Q C -0.167 175.767 176.000 -0.110 0.000 1.020 308 Q CA -0.699 55.045 55.803 -0.097 0.000 0.970 308 Q CB 0.479 29.149 28.738 -0.113 0.000 1.187 308 Q HN 0.303 nan 8.270 nan 0.000 0.546 309 D N 2.302 122.669 120.400 -0.055 0.000 2.423 309 D HA 0.069 4.710 4.640 0.000 0.000 0.238 309 D C -2.128 173.961 176.300 -0.351 0.000 1.142 309 D CA -0.915 52.983 54.000 -0.169 0.000 0.884 309 D CB 0.104 40.968 40.800 0.107 0.000 1.199 309 D HN 0.224 nan 8.370 nan 0.000 0.438 310 P HA 0.121 nan 4.420 nan 0.000 0.272 310 P C -0.704 176.350 177.300 -0.410 0.000 1.223 310 P CA -0.194 62.489 63.100 -0.694 0.000 0.784 310 P CB 1.059 31.898 31.700 -1.435 0.000 0.923 311 E N 0.354 120.344 120.200 -0.350 0.000 2.212 311 E HA 0.413 4.763 4.350 0.000 0.000 0.268 311 E C -0.765 175.475 176.600 -0.600 0.000 0.902 311 E CA -1.198 54.939 56.400 -0.440 0.000 0.779 311 E CB 1.984 31.421 29.700 -0.438 0.000 1.172 311 E HN 0.147 nan 8.360 nan 0.000 0.409 312 V N 3.065 122.580 119.914 -0.665 0.000 2.439 312 V HA 0.381 4.501 4.120 0.000 0.000 0.282 312 V C -0.800 174.828 176.094 -0.776 0.000 1.039 312 V CA -0.401 61.585 62.300 -0.523 0.000 0.913 312 V CB 0.131 31.782 31.823 -0.287 0.000 0.983 312 V HN 0.504 nan 8.190 nan 0.000 0.460 313 F N 1.733 121.588 119.950 -0.158 0.000 2.562 313 F HA 0.483 5.010 4.527 0.000 0.000 0.319 313 F C 0.130 175.864 175.800 -0.110 0.000 1.154 313 F CA -0.863 56.981 58.000 -0.259 0.000 0.931 313 F CB 1.661 40.364 39.000 -0.495 0.000 1.198 313 F HN 0.365 nan 8.300 nan 0.000 0.444 314 E N 2.845 123.103 120.200 0.097 0.000 2.384 314 E HA 0.288 4.638 4.350 0.000 0.000 0.266 314 E C -0.449 176.297 176.600 0.244 0.000 1.012 314 E CA 0.150 56.646 56.400 0.161 0.000 0.901 314 E CB 0.582 30.377 29.700 0.159 0.000 0.967 314 E HN 0.432 nan 8.360 nan 0.000 0.435 315 I N 6.322 127.026 120.570 0.223 0.000 2.371 315 I HA 0.174 4.344 4.170 0.000 0.000 0.290 315 I C -1.858 174.368 176.117 0.181 0.000 1.028 315 I CA -2.084 59.357 61.300 0.236 0.000 1.345 315 I CB 0.943 39.009 38.000 0.110 0.000 1.407 315 I HN 0.353 nan 8.210 nan 0.000 0.501 316 P HA 0.035 nan 4.420 nan 0.000 0.258 316 P C -1.995 175.355 177.300 0.084 0.000 1.187 316 P CA -0.716 62.463 63.100 0.132 0.000 0.767 316 P CB 0.127 31.895 31.700 0.114 0.000 0.770 317 P HA -0.264 nan 4.420 nan 0.000 0.218 317 P C 0.903 178.231 177.300 0.048 0.000 1.154 317 P CA 1.547 64.687 63.100 0.068 0.000 0.872 317 P CB -0.182 31.559 31.700 0.068 0.000 0.790 318 D N -0.507 119.917 120.400 0.040 0.000 2.182 318 D HA -0.156 4.485 4.640 0.000 0.000 0.201 318 D C 1.811 178.122 176.300 0.018 0.000 0.986 318 D CA 1.024 55.040 54.000 0.026 0.000 0.847 318 D CB -0.663 40.150 40.800 0.022 0.000 0.942 318 D HN 0.285 nan 8.370 nan 0.000 0.467 319 L N 0.889 122.121 121.223 0.015 0.000 2.395 319 L HA 0.001 4.342 4.340 0.000 0.000 0.218 319 L C 0.713 177.585 176.870 0.004 0.000 1.130 319 L CA 0.178 55.018 54.840 0.001 0.000 0.826 319 L CB 0.200 42.247 42.059 -0.019 0.000 0.941 319 L HN -0.155 nan 8.230 nan 0.000 0.451 320 V N 2.000 121.923 119.914 0.014 0.000 2.320 320 V HA 0.143 4.263 4.120 0.000 0.000 0.265 320 V C 0.003 176.118 176.094 0.034 0.000 1.048 320 V CA -0.466 61.844 62.300 0.017 0.000 0.865 320 V CB 1.189 33.024 31.823 0.020 0.000 1.043 320 V HN 0.038 nan 8.190 nan 0.000 0.474 321 L N 5.817 127.063 121.223 0.038 0.000 2.305 321 L HA 0.509 4.849 4.340 0.000 0.000 0.281 321 L C 0.081 176.975 176.870 0.041 0.000 1.085 321 L CA 0.659 55.516 54.840 0.027 0.000 0.813 321 L CB 0.762 42.834 42.059 0.021 0.000 1.157 321 L HN 0.654 nan 8.230 nan 0.000 0.436 322 E N 3.454 123.655 120.200 0.002 0.000 2.288 322 E HA 0.526 4.876 4.350 0.000 0.000 0.268 322 E C -1.429 175.101 176.600 -0.116 0.000 0.885 322 E CA -0.993 55.399 56.400 -0.013 0.000 0.767 322 E CB 2.461 32.174 29.700 0.023 0.000 1.220 322 E HN 0.381 nan 8.360 nan 0.000 0.427 323 V N 2.018 121.817 119.914 -0.192 0.000 2.398 323 V HA 0.236 4.356 4.120 0.000 0.000 0.286 323 V C -0.097 175.901 176.094 -0.160 0.000 1.026 323 V CA -0.664 61.447 62.300 -0.314 0.000 0.868 323 V CB 1.592 32.925 31.823 -0.818 0.000 0.982 323 V HN 0.699 nan 8.190 nan 0.000 0.443 324 T N 6.794 121.270 114.554 -0.130 0.000 2.723 324 T HA 0.404 4.754 4.350 0.000 0.000 0.297 324 T C 0.231 174.913 174.700 -0.030 0.000 0.925 324 T CA -0.369 61.683 62.100 -0.080 0.000 1.030 324 T CB 0.477 69.306 68.868 -0.064 0.000 0.905 324 T HN 0.369 nan 8.240 nan 0.000 0.502 336 L N -0.111 121.152 121.223 0.067 0.000 2.678 336 L HA 0.355 4.695 4.340 0.000 0.000 0.211 336 L C 1.110 178.039 176.870 0.099 0.000 1.043 336 L CA 0.885 55.768 54.840 0.072 0.000 0.881 336 L CB 0.442 42.543 42.059 0.070 0.000 1.361 336 L HN 0.876 nan 8.230 nan 0.000 0.484 337 G N 0.974 109.839 108.800 0.109 0.000 2.207 337 G HA2 -0.151 3.809 3.960 0.000 0.000 0.216 337 G HA3 -0.151 3.809 3.960 0.000 0.000 0.216 337 G C -0.379 174.669 174.900 0.247 0.000 1.053 337 G CA 0.123 45.319 45.100 0.161 0.000 0.764 337 G HN 0.142 nan 8.290 nan 0.000 0.495 338 L N -1.849 119.469 121.223 0.158 0.000 2.393 338 L HA 0.865 5.205 4.340 0.000 0.000 0.260 338 L C -0.001 176.794 176.870 -0.126 0.000 1.002 338 L CA -1.265 53.664 54.840 0.148 0.000 0.818 338 L CB 2.241 44.438 42.059 0.231 0.000 1.369 338 L HN 0.087 nan 8.230 nan 0.000 0.412 339 K N 0.462 120.585 120.400 -0.462 0.000 2.399 339 K HA 0.649 4.969 4.320 0.000 0.000 0.260 339 K C -1.864 174.759 176.600 0.038 0.000 1.049 339 K CA -0.834 55.224 56.287 -0.382 0.000 0.890 339 K CB 2.950 35.005 32.500 -0.741 0.000 1.430 339 K HN 0.560 nan 8.250 nan 0.000 0.459 340 W N 2.147 123.402 121.300 -0.074 0.000 4.071 340 W HA 0.128 4.788 4.660 0.000 0.000 0.274 340 W C -1.466 175.070 176.519 0.027 0.000 1.278 340 W CA -0.752 56.629 57.345 0.060 0.000 1.258 340 W CB 0.736 30.174 29.460 -0.037 0.000 1.236 340 W HN 0.620 nan 8.180 nan 0.000 0.530 341 Y N 2.084 122.206 120.300 -0.296 0.000 2.578 341 Y HA 0.423 4.974 4.550 0.000 0.000 0.339 341 Y C 0.878 176.924 175.900 0.245 0.000 1.231 341 Y CA 0.649 58.678 58.100 -0.119 0.000 1.461 341 Y CB 0.197 38.459 38.460 -0.330 0.000 1.323 341 Y HN 0.345 nan 8.280 nan 0.000 0.590 342 A N 3.085 126.112 122.820 0.346 0.000 2.067 342 A HA 0.069 4.389 4.320 0.000 0.000 0.217 342 A C 0.502 178.394 177.584 0.513 0.000 1.156 342 A CA 0.262 52.566 52.037 0.445 0.000 0.683 342 A CB -0.248 18.865 19.000 0.188 0.000 0.808 342 A HN 0.684 nan 8.150 nan 0.000 0.455 343 L N 1.854 123.325 121.223 0.414 0.000 2.262 343 L HA 0.418 4.758 4.340 0.000 0.000 0.288 343 L C -2.579 174.410 176.870 0.198 0.000 1.035 343 L CA -2.209 52.782 54.840 0.252 0.000 0.820 343 L CB 1.588 43.728 42.059 0.134 0.000 1.204 343 L HN -0.052 nan 8.230 nan 0.000 0.424 344 P HA 0.327 nan 4.420 nan 0.000 0.284 344 P C -1.387 175.812 177.300 -0.168 0.000 1.432 344 P CA -0.296 62.666 63.100 -0.229 0.000 0.929 344 P CB 1.210 32.404 31.700 -0.843 0.000 1.158 345 A N 4.458 127.181 122.820 -0.162 0.000 2.310 345 A HA 0.432 4.753 4.320 0.000 0.000 0.304 345 A C -0.161 177.190 177.584 -0.388 0.000 1.231 345 A CA -0.699 51.175 52.037 -0.272 0.000 0.799 345 A CB 0.978 19.817 19.000 -0.267 0.000 1.162 345 A HN 0.293 nan 8.150 nan 0.000 0.486 346 V N 2.614 122.157 119.914 -0.618 0.000 2.470 346 V HA 0.311 4.431 4.120 0.000 0.000 0.276 346 V C 1.266 176.912 176.094 -0.747 0.000 1.040 346 V CA 0.969 62.837 62.300 -0.721 0.000 1.008 346 V CB 0.814 32.034 31.823 -1.005 0.000 0.990 346 V HN 1.060 nan 8.190 nan 0.000 0.477 347 A N 4.439 126.998 122.820 -0.436 0.000 2.288 347 A HA 0.119 4.439 4.320 0.000 0.000 0.216 347 A C 1.367 178.837 177.584 -0.191 0.000 1.199 347 A CA 0.374 52.232 52.037 -0.299 0.000 0.891 347 A CB -0.122 18.746 19.000 -0.219 0.000 0.923 347 A HN 0.839 nan 8.150 nan 0.000 0.500 348 N N -0.811 117.773 118.700 -0.192 0.000 2.214 348 N HA 0.221 4.961 4.740 0.000 0.000 0.214 348 N C 0.081 175.560 175.510 -0.053 0.000 1.132 348 N CA -0.096 52.894 53.050 -0.101 0.000 0.856 348 N CB -0.322 38.108 38.487 -0.095 0.000 1.020 348 N HN 0.365 nan 8.380 nan 0.000 0.509 349 M N 0.340 119.901 119.600 -0.064 0.000 2.371 349 M HA 0.348 4.828 4.480 0.000 0.000 0.301 349 M C -0.458 175.924 176.300 0.137 0.000 1.173 349 M CA -0.866 54.447 55.300 0.022 0.000 1.020 349 M CB 1.793 34.399 32.600 0.010 0.000 1.490 349 M HN 0.072 nan 8.290 nan 0.000 0.485 350 L N 2.240 123.580 121.223 0.196 0.000 2.341 350 L HA 0.544 4.884 4.340 0.000 0.000 0.278 350 L C -1.480 175.584 176.870 0.324 0.000 1.005 350 L CA -0.999 53.987 54.840 0.244 0.000 0.818 350 L CB 1.411 43.581 42.059 0.186 0.000 1.259 350 L HN 0.569 nan 8.230 nan 0.000 0.418 351 L N 5.033 126.451 121.223 0.325 0.000 2.264 351 L HA 0.471 4.811 4.340 0.000 0.000 0.289 351 L C -0.427 176.585 176.870 0.236 0.000 1.044 351 L CA 0.374 55.342 54.840 0.214 0.000 0.807 351 L CB 1.056 43.203 42.059 0.147 0.000 1.192 351 L HN 0.629 nan 8.230 nan 0.000 0.425 352 E N 4.682 124.975 120.200 0.155 0.000 2.171 352 E HA 0.532 4.882 4.350 0.000 0.000 0.271 352 E C -1.846 174.766 176.600 0.020 0.000 0.916 352 E CA -0.443 56.044 56.400 0.145 0.000 0.774 352 E CB 1.954 31.828 29.700 0.291 0.000 1.128 352 E HN 0.515 nan 8.360 nan 0.000 0.403 353 V N 3.113 123.009 119.914 -0.029 0.000 2.737 353 V HA 0.463 4.583 4.120 0.000 0.000 0.298 353 V C 0.241 176.218 176.094 -0.195 0.000 1.163 353 V CA 0.512 62.689 62.300 -0.205 0.000 0.925 353 V CB 1.109 32.699 31.823 -0.388 0.000 1.037 353 V HN 0.868 nan 8.190 nan 0.000 0.433 354 G N 4.354 113.113 108.800 -0.069 0.000 2.321 354 G HA2 0.075 4.035 3.960 0.000 0.000 0.287 354 G HA3 0.075 4.035 3.960 0.000 0.000 0.287 354 G C 1.677 176.724 174.900 0.246 0.000 1.018 354 G CA 1.431 46.656 45.100 0.209 0.000 0.855 354 G HN 2.757 nan 8.290 nan 0.000 0.507 355 G N -2.043 106.799 108.800 0.071 0.000 2.241 355 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 355 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 355 G C 0.525 175.400 174.900 -0.041 0.000 0.998 355 G CA 0.466 45.572 45.100 0.009 0.000 0.621 355 G HN 1.280 nan 8.290 nan 0.000 0.519 356 L N 0.838 122.015 121.223 -0.075 0.000 2.399 356 L HA 0.646 4.987 4.340 0.000 0.000 0.266 356 L C 0.329 177.072 176.870 -0.212 0.000 1.114 356 L CA -0.444 54.261 54.840 -0.223 0.000 0.804 356 L CB 1.024 42.863 42.059 -0.368 0.000 1.146 356 L HN 0.222 nan 8.230 nan 0.000 0.451 357 E N 1.984 121.982 120.200 -0.336 0.000 2.234 357 E HA 0.418 4.768 4.350 0.000 0.000 0.266 357 E C -1.599 174.780 176.600 -0.367 0.000 0.877 357 E CA -0.461 55.816 56.400 -0.204 0.000 0.758 357 E CB 2.075 31.697 29.700 -0.131 0.000 1.170 357 E HN 0.253 nan 8.360 nan 0.000 0.415 358 F N 2.922 122.874 119.950 0.004 0.000 2.359 358 F HA 0.304 4.831 4.527 0.000 0.000 0.369 358 F C -1.853 173.999 175.800 0.086 0.000 1.084 358 F CA -2.164 55.859 58.000 0.039 0.000 1.096 358 F CB 1.468 40.483 39.000 0.025 0.000 1.335 358 F HN 0.348 nan 8.300 nan 0.000 0.457 359 P HA -0.060 nan 4.420 nan 0.000 0.223 359 P C -0.053 177.362 177.300 0.192 0.000 1.151 359 P CA 0.736 63.932 63.100 0.160 0.000 0.787 359 P CB 0.453 32.222 31.700 0.116 0.000 0.788 360 A N 0.092 123.076 122.820 0.274 0.000 2.323 360 A HA 0.537 4.857 4.320 0.000 0.000 0.305 360 A C -0.149 177.679 177.584 0.407 0.000 1.275 360 A CA -0.425 51.797 52.037 0.308 0.000 0.804 360 A CB 0.104 19.277 19.000 0.289 0.000 1.152 360 A HN 0.302 nan 8.150 nan 0.000 0.487 361 C N 0.872 120.345 119.300 0.288 0.000 3.173 361 C HA 0.443 4.903 4.460 0.000 0.000 0.209 361 C C -2.805 172.271 174.990 0.143 0.000 1.229 361 C CA -1.660 57.487 59.018 0.215 0.000 1.109 361 C CB -0.344 27.518 27.740 0.203 0.000 1.833 361 C HN 0.580 nan 8.230 nan 0.000 0.626 362 P HA 0.312 nan 4.420 nan 0.000 0.265 362 P C -0.559 176.712 177.300 -0.048 0.000 1.193 362 P CA 1.018 64.033 63.100 -0.143 0.000 0.765 362 P CB 0.518 32.118 31.700 -0.167 0.000 0.823 363 F N 0.469 120.310 119.950 -0.182 0.000 2.629 363 F HA 0.704 5.231 4.527 0.000 0.000 0.316 363 F C -0.731 174.954 175.800 -0.190 0.000 1.081 363 F CA -1.159 56.748 58.000 -0.156 0.000 0.954 363 F CB 1.666 40.428 39.000 -0.397 0.000 1.337 363 F HN 0.385 nan 8.300 nan 0.000 0.474 364 N N -0.342 118.451 118.700 0.156 0.000 2.732 364 N HA 0.734 5.474 4.740 0.000 0.000 0.259 364 N C -1.254 174.210 175.510 -0.077 0.000 1.402 364 N CA -0.411 52.652 53.050 0.021 0.000 0.829 364 N CB 1.859 40.392 38.487 0.075 0.000 1.495 364 N HN 1.117 nan 8.380 nan 0.000 0.511 365 G N -1.034 107.689 108.800 -0.130 0.000 3.137 365 G HA2 0.675 4.635 3.960 0.000 0.000 0.196 365 G HA3 0.675 4.635 3.960 0.000 0.000 0.196 365 G C -1.977 172.888 174.900 -0.059 0.000 1.135 365 G CA -0.693 44.245 45.100 -0.271 0.000 0.803 365 G HN 0.709 nan 8.290 nan 0.000 0.619 366 W N -1.501 119.790 121.300 -0.014 0.000 2.962 366 W HA 0.817 5.477 4.660 0.000 0.000 0.341 366 W C -1.304 175.189 176.519 -0.043 0.000 1.155 366 W CA -2.082 55.257 57.345 -0.011 0.000 1.165 366 W CB 0.346 29.849 29.460 0.071 0.000 1.435 366 W HN 0.466 nan 8.180 nan 0.000 0.546 367 Y N 2.055 122.538 120.300 0.305 0.000 2.459 367 Y HA 0.016 4.566 4.550 0.000 0.000 0.349 367 Y C 1.778 177.742 175.900 0.107 0.000 1.266 367 Y CA 0.058 58.222 58.100 0.107 0.000 1.483 367 Y CB 0.586 39.000 38.460 -0.076 0.000 1.362 367 Y HN 0.302 nan 8.280 nan 0.000 0.628 368 M N 0.333 120.073 119.600 0.234 0.000 2.466 368 M HA 0.144 4.624 4.480 0.000 0.000 0.265 368 M C 1.745 178.047 176.300 0.004 0.000 1.122 368 M CA 1.261 56.629 55.300 0.113 0.000 1.157 368 M CB -0.760 31.883 32.600 0.073 0.000 1.352 368 M HN 1.024 nan 8.290 nan 0.000 0.464 369 G N 0.176 108.925 108.800 -0.085 0.000 2.313 369 G HA2 -0.317 3.643 3.960 0.000 0.000 0.215 369 G HA3 -0.317 3.643 3.960 0.000 0.000 0.215 369 G C 1.068 175.856 174.900 -0.186 0.000 1.023 369 G CA 1.292 46.258 45.100 -0.223 0.000 0.626 369 G HN 0.401 nan 8.290 nan 0.000 0.503 370 T N 1.148 115.640 114.554 -0.103 0.000 2.639 370 T HA -0.108 4.242 4.350 0.000 0.000 0.261 370 T C 2.199 176.830 174.700 -0.115 0.000 1.053 370 T CA 2.460 64.510 62.100 -0.083 0.000 1.158 370 T CB -0.425 68.422 68.868 -0.035 0.000 0.863 370 T HN 0.686 nan 8.240 nan 0.000 0.413 371 E N 2.864 123.011 120.200 -0.087 0.000 2.265 371 E HA -0.152 4.198 4.350 0.000 0.000 0.196 371 E C 1.412 177.877 176.600 -0.226 0.000 0.996 371 E CA 0.643 56.991 56.400 -0.086 0.000 0.832 371 E CB -1.459 28.262 29.700 0.034 0.000 0.756 371 E HN 0.938 nan 8.360 nan 0.000 0.491 372 I N 0.542 120.826 120.570 -0.478 0.000 3.269 372 I HA 0.014 4.184 4.170 0.000 0.000 0.290 372 I C 0.762 176.349 176.117 -0.883 0.000 1.217 372 I CA 0.593 61.331 61.300 -0.936 0.000 1.384 372 I CB -0.429 36.780 38.000 -1.318 0.000 1.476 372 I HN -0.033 nan 8.210 nan 0.000 0.566 373 G N 6.306 114.719 108.800 -0.645 0.000 2.554 373 G HA2 0.102 4.062 3.960 0.000 0.000 0.280 373 G HA3 0.102 4.062 3.960 0.000 0.000 0.280 373 G C 0.520 175.128 174.900 -0.487 0.000 0.635 373 G CA -0.399 44.468 45.100 -0.388 0.000 2.103 373 G HN 0.678 nan 8.290 nan 0.000 0.551 374 V N 1.439 121.080 119.914 -0.455 0.000 2.248 374 V HA 0.178 4.298 4.120 0.000 0.000 0.309 374 V C 1.937 177.910 176.094 -0.200 0.000 1.722 374 V CA 0.808 62.967 62.300 -0.234 0.000 1.693 374 V CB -0.986 30.763 31.823 -0.124 0.000 1.470 374 V HN 0.710 nan 8.190 nan 0.000 0.518 375 R N 0.424 120.712 120.500 -0.354 0.000 2.423 375 R HA 0.132 4.473 4.340 0.000 0.000 0.248 375 R C 0.164 176.005 176.300 -0.765 0.000 1.019 375 R CA 0.142 55.700 56.100 -0.903 0.000 1.119 375 R CB -0.917 29.086 30.300 -0.495 0.000 1.176 375 R HN 0.623 nan 8.270 nan 0.000 0.526 376 D N 1.576 121.782 120.400 -0.324 0.000 2.563 376 D HA 0.326 4.966 4.640 0.000 0.000 0.222 376 D C -0.445 175.870 176.300 0.024 0.000 1.145 376 D CA -0.036 53.907 54.000 -0.095 0.000 1.001 376 D CB -0.192 40.628 40.800 0.034 0.000 1.049 376 D HN 0.493 nan 8.370 nan 0.000 0.515 377 F N -0.646 119.334 119.950 0.050 0.000 2.643 377 F HA 0.617 5.145 4.527 0.000 0.000 0.314 377 F C 0.227 176.047 175.800 0.032 0.000 1.096 377 F CA -2.669 55.354 58.000 0.039 0.000 0.953 377 F CB 0.696 39.715 39.000 0.032 0.000 1.345 377 F HN 0.173 nan 8.300 nan 0.000 0.468 378 C N -2.226 117.242 119.300 0.279 0.000 3.993 378 C HA 0.259 4.719 4.460 0.000 0.000 0.337 378 C C 0.186 175.201 174.990 0.043 0.000 2.767 378 C CA -0.440 58.634 59.018 0.093 0.000 1.487 378 C CB -1.547 26.247 27.740 0.091 0.000 2.755 378 C HN 0.789 nan 8.230 nan 0.000 0.401 379 D N 2.423 122.874 120.400 0.085 0.000 2.417 379 D HA -0.003 4.637 4.640 0.000 0.000 0.240 379 D C 1.726 178.011 176.300 -0.025 0.000 1.062 379 D CA 1.326 55.363 54.000 0.062 0.000 0.959 379 D CB 0.006 40.901 40.800 0.159 0.000 0.877 379 D HN 0.657 nan 8.370 nan 0.000 0.528 380 T N 0.125 114.633 114.554 -0.076 0.000 2.946 380 T HA -0.147 4.203 4.350 0.000 0.000 0.271 380 T C 1.196 175.876 174.700 -0.034 0.000 1.104 380 T CA 0.472 62.524 62.100 -0.080 0.000 1.114 380 T CB 0.069 68.886 68.868 -0.086 0.000 0.867 380 T HN 0.223 nan 8.240 nan 0.000 0.513 407 R N 0.245 120.741 120.500 -0.006 0.000 1.906 407 R HA 0.780 5.120 4.340 0.000 0.000 0.186 407 R C 1.337 177.631 176.300 -0.009 0.000 1.615 407 R CA 2.265 58.361 56.100 -0.007 0.000 1.265 407 R CB -1.260 29.037 30.300 -0.005 0.000 0.976 407 R HN 0.595 nan 8.270 nan 0.000 0.487 408 A N -1.750 121.063 122.820 -0.012 0.000 1.485 408 A HA 0.323 4.643 4.320 0.000 0.000 0.211 408 A C 0.370 177.941 177.584 -0.021 0.000 1.759 408 A CA 0.568 52.595 52.037 -0.017 0.000 1.385 408 A CB -0.103 18.887 19.000 -0.017 0.000 1.293 408 A HN 0.441 nan 8.150 nan 0.000 0.400 409 V N 3.342 123.245 119.914 -0.019 0.000 2.180 409 V HA 0.198 4.318 4.120 0.000 0.000 0.238 409 V C 0.603 176.686 176.094 -0.017 0.000 1.337 409 V CA 1.433 63.720 62.300 -0.022 0.000 1.338 409 V CB -0.691 31.123 31.823 -0.015 0.000 1.431 409 V HN 0.505 nan 8.190 nan 0.000 0.498 410 T N 1.019 115.561 114.554 -0.020 0.000 3.132 410 T HA 0.140 4.490 4.350 0.000 0.000 0.274 410 T C 0.621 175.311 174.700 -0.017 0.000 1.011 410 T CA -0.227 61.864 62.100 -0.015 0.000 0.899 410 T CB -0.016 68.844 68.868 -0.013 0.000 1.089 410 T HN 0.607 nan 8.240 nan 0.000 0.543 411 E N 3.068 123.254 120.200 -0.023 0.000 1.985 411 E HA 0.146 4.496 4.350 0.000 0.000 0.268 411 E C 0.621 177.214 176.600 -0.013 0.000 1.219 411 E CA -0.256 56.132 56.400 -0.021 0.000 0.942 411 E CB 0.142 29.822 29.700 -0.034 0.000 1.045 411 E HN 0.614 nan 8.360 nan 0.000 0.413 412 I N 0.727 121.291 120.570 -0.010 0.000 3.394 412 I HA 0.153 4.323 4.170 0.000 0.000 0.264 412 I C -0.086 176.022 176.117 -0.016 0.000 1.184 412 I CA -0.723 60.571 61.300 -0.010 0.000 0.890 412 I CB 0.496 38.491 38.000 -0.007 0.000 1.619 412 I HN 0.228 nan 8.210 nan 0.000 0.820 413 N N 0.616 119.304 118.700 -0.021 0.000 2.723 413 N HA 0.295 5.035 4.740 0.000 0.000 0.290 413 N C -0.027 175.470 175.510 -0.021 0.000 1.882 413 N CA -0.410 52.617 53.050 -0.038 0.000 0.851 413 N CB 1.367 39.816 38.487 -0.064 0.000 1.234 413 N HN 0.535 nan 8.380 nan 0.000 0.491 414 V N 0.437 120.351 119.914 0.000 0.000 2.391 414 V HA 0.222 4.342 4.120 0.000 0.000 0.237 414 V C 1.984 178.116 176.094 0.063 0.000 1.046 414 V CA 1.462 63.774 62.300 0.021 0.000 1.053 414 V CB -0.342 31.485 31.823 0.007 0.000 0.704 414 V HN 0.422 nan 8.190 nan 0.000 0.475 415 A N -0.304 122.558 122.820 0.070 0.000 2.139 415 A HA -0.127 4.193 4.320 0.000 0.000 0.221 415 A C 2.191 179.895 177.584 0.199 0.000 1.159 415 A CA 2.145 54.276 52.037 0.156 0.000 0.662 415 A CB -0.709 18.360 19.000 0.115 0.000 0.796 415 A HN 0.518 nan 8.150 nan 0.000 0.463 416 V N -0.396 119.584 119.914 0.110 0.000 2.302 416 V HA -0.160 3.960 4.120 0.000 0.000 0.243 416 V C 2.440 178.603 176.094 0.115 0.000 1.036 416 V CA 1.337 63.696 62.300 0.099 0.000 1.020 416 V CB -0.662 31.116 31.823 -0.075 0.000 0.657 416 V HN 0.519 nan 8.190 nan 0.000 0.453 417 L N 0.453 121.708 121.223 0.053 0.000 2.043 417 L HA -0.254 4.087 4.340 0.000 0.000 0.212 417 L C 2.593 179.548 176.870 0.142 0.000 1.075 417 L CA 3.006 57.880 54.840 0.057 0.000 0.752 417 L CB -1.208 40.877 42.059 0.044 0.000 0.891 417 L HN 0.708 nan 8.230 nan 0.000 0.432 418 H N -1.904 117.209 119.070 0.071 0.000 2.343 418 H HA -0.069 4.488 4.556 0.000 0.000 0.303 418 H C 2.432 177.820 175.328 0.100 0.000 1.068 418 H CA 1.593 57.684 56.048 0.073 0.000 1.359 418 H CB -0.011 29.779 29.762 0.047 0.000 1.402 418 H HN 0.101 nan 8.280 nan 0.000 0.515 419 S N -0.674 114.928 115.700 -0.165 0.000 2.370 419 S HA -0.141 4.330 4.470 0.000 0.000 0.226 419 S C 1.736 176.291 174.600 -0.075 0.000 1.033 419 S CA 1.419 59.497 58.200 -0.204 0.000 1.011 419 S CB -0.482 62.740 63.200 0.036 0.000 0.852 419 S HN 0.412 nan 8.310 nan 0.000 0.457 420 F N 1.712 121.608 119.950 -0.090 0.000 2.146 420 F HA -0.044 4.483 4.527 0.000 0.000 0.298 420 F C 2.625 178.391 175.800 -0.056 0.000 1.096 420 F CA 1.244 59.219 58.000 -0.041 0.000 1.275 420 F CB -0.560 38.443 39.000 0.005 0.000 1.008 420 F HN 0.255 nan 8.300 nan 0.000 0.480 421 Q N -0.188 119.686 119.800 0.123 0.000 2.079 421 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 421 Q C 1.897 177.883 176.000 -0.023 0.000 0.974 421 Q CA 1.122 56.954 55.803 0.048 0.000 0.840 421 Q CB -0.078 28.691 28.738 0.052 0.000 0.898 421 Q HN 0.145 nan 8.270 nan 0.000 0.430 422 K N 0.472 120.808 120.400 -0.106 0.000 2.366 422 K HA -0.038 4.282 4.320 0.000 0.000 0.198 422 K C 1.140 177.680 176.600 -0.100 0.000 1.044 422 K CA 0.790 57.005 56.287 -0.121 0.000 0.973 422 K CB 0.207 32.575 32.500 -0.220 0.000 0.767 422 K HN 0.302 nan 8.250 nan 0.000 0.475 423 Q N 0.660 120.393 119.800 -0.110 0.000 2.220 423 Q HA 0.136 4.476 4.340 0.000 0.000 0.205 423 Q C -0.714 175.237 176.000 -0.081 0.000 0.865 423 Q CA -0.295 55.442 55.803 -0.110 0.000 0.960 423 Q CB 0.325 28.961 28.738 -0.170 0.000 1.097 423 Q HN 0.220 nan 8.270 nan 0.000 0.493 424 N N 0.480 119.151 118.700 -0.047 0.000 2.705 424 N HA -0.154 4.586 4.740 0.000 0.000 0.255 424 N C -1.309 174.192 175.510 -0.015 0.000 1.008 424 N CA 0.587 53.624 53.050 -0.023 0.000 0.742 424 N CB -0.970 37.501 38.487 -0.026 0.000 0.906 424 N HN 0.012 nan 8.380 nan 0.000 0.541 425 V N 0.962 120.888 119.914 0.019 0.000 2.409 425 V HA 0.206 4.326 4.120 0.000 0.000 0.291 425 V C 0.753 176.948 176.094 0.168 0.000 1.020 425 V CA -0.694 61.651 62.300 0.075 0.000 0.848 425 V CB 2.014 33.846 31.823 0.016 0.000 0.990 425 V HN 0.189 nan 8.190 nan 0.000 0.430 426 T N 6.423 121.001 114.554 0.040 0.000 2.866 426 T HA 0.271 4.622 4.350 0.000 0.000 0.293 426 T C -0.248 174.442 174.700 -0.018 0.000 1.005 426 T CA 0.971 62.985 62.100 -0.144 0.000 1.162 426 T CB -0.058 68.525 68.868 -0.475 0.000 0.968 426 T HN 0.472 nan 8.240 nan 0.000 0.530 427 I N 2.936 123.466 120.570 -0.066 0.000 2.828 427 I HA 0.464 4.635 4.170 0.000 0.000 0.302 427 I C -0.121 176.029 176.117 0.055 0.000 1.101 427 I CA -1.178 60.156 61.300 0.057 0.000 1.031 427 I CB 2.090 40.080 38.000 -0.016 0.000 1.231 427 I HN 0.527 nan 8.210 nan 0.000 0.427 428 M N 5.600 125.359 119.600 0.265 0.000 3.596 428 M HA 0.188 4.668 4.480 0.000 0.000 0.212 428 M C -0.766 175.570 176.300 0.060 0.000 1.519 428 M CA -0.192 55.273 55.300 0.275 0.000 1.670 428 M CB -1.416 31.389 32.600 0.341 0.000 1.113 428 M HN 0.504 nan 8.290 nan 0.000 0.565 429 D N -1.113 119.290 120.400 0.006 0.000 2.478 429 D HA 0.120 4.760 4.640 0.000 0.000 0.269 429 D C 0.708 176.958 176.300 -0.084 0.000 1.232 429 D CA -0.073 53.880 54.000 -0.078 0.000 1.059 429 D CB 0.191 40.990 40.800 -0.001 0.000 1.104 429 D HN 0.512 nan 8.370 nan 0.000 0.566 430 H N -2.350 116.772 119.070 0.086 0.000 2.387 430 H HA -0.129 4.428 4.556 0.000 0.000 0.299 430 H C 1.854 177.248 175.328 0.109 0.000 1.090 430 H CA 1.854 57.952 56.048 0.083 0.000 1.332 430 H CB -0.149 29.653 29.762 0.067 0.000 1.386 430 H HN 0.523 nan 8.280 nan 0.000 0.516 431 H N 0.206 119.351 119.070 0.126 0.000 2.290 431 H HA -0.139 4.417 4.556 0.000 0.000 0.298 431 H C 1.561 176.924 175.328 0.058 0.000 1.087 431 H CA 1.838 57.931 56.048 0.076 0.000 1.291 431 H CB 0.120 29.905 29.762 0.039 0.000 1.369 431 H HN 0.289 nan 8.280 nan 0.000 0.492 432 T N 0.921 115.386 114.554 -0.149 0.000 2.746 432 T HA -0.101 4.249 4.350 0.000 0.000 0.267 432 T C 2.233 176.938 174.700 0.008 0.000 1.039 432 T CA 1.154 63.128 62.100 -0.211 0.000 1.142 432 T CB -0.569 68.177 68.868 -0.203 0.000 0.866 432 T HN 0.520 nan 8.240 nan 0.000 0.444 433 A N 0.989 123.867 122.820 0.098 0.000 1.883 433 A HA -0.121 4.199 4.320 0.000 0.000 0.217 433 A C 2.596 180.269 177.584 0.148 0.000 1.186 433 A CA 2.181 54.309 52.037 0.152 0.000 0.624 433 A CB -1.099 17.970 19.000 0.116 0.000 0.822 433 A HN 0.438 nan 8.150 nan 0.000 0.444 434 S N -1.122 114.646 115.700 0.114 0.000 2.355 434 S HA -0.150 4.321 4.470 0.000 0.000 0.222 434 S C 2.042 176.714 174.600 0.118 0.000 1.031 434 S CA 1.427 59.706 58.200 0.131 0.000 0.993 434 S CB -0.328 62.945 63.200 0.121 0.000 0.859 434 S HN 0.618 nan 8.310 nan 0.000 0.453 435 E N 0.549 120.743 120.200 -0.009 0.000 2.077 435 E HA -0.108 4.243 4.350 0.000 0.000 0.193 435 E C 2.323 178.941 176.600 0.029 0.000 0.989 435 E CA 1.449 57.818 56.400 -0.052 0.000 0.800 435 E CB -0.168 29.373 29.700 -0.264 0.000 0.746 435 E HN 0.715 nan 8.360 nan 0.000 0.452 436 S N 0.241 115.996 115.700 0.091 0.000 2.423 436 S HA -0.137 4.334 4.470 0.000 0.000 0.231 436 S C 1.833 176.538 174.600 0.175 0.000 1.014 436 S CA 0.521 58.832 58.200 0.186 0.000 0.965 436 S CB -0.416 63.022 63.200 0.397 0.000 0.785 436 S HN 0.248 nan 8.310 nan 0.000 0.495 437 F N 1.873 121.855 119.950 0.052 0.000 2.206 437 F HA 0.204 4.731 4.527 0.000 0.000 0.298 437 F C 2.353 178.182 175.800 0.049 0.000 1.090 437 F CA 0.941 58.967 58.000 0.045 0.000 1.323 437 F CB -0.326 38.693 39.000 0.032 0.000 1.028 437 F HN 0.094 nan 8.300 nan 0.000 0.492 438 M N 0.425 120.049 119.600 0.041 0.000 2.086 438 M HA -0.225 4.255 4.480 0.000 0.000 0.261 438 M C 2.067 178.297 176.300 -0.117 0.000 1.067 438 M CA 1.738 57.006 55.300 -0.054 0.000 1.116 438 M CB -0.768 31.844 32.600 0.020 0.000 1.348 438 M HN 0.150 nan 8.290 nan 0.000 0.407 439 K N -1.463 118.901 120.400 -0.060 0.000 2.097 439 K HA -0.222 4.098 4.320 0.000 0.000 0.206 439 K C 1.891 178.413 176.600 -0.131 0.000 1.049 439 K CA 1.574 57.823 56.287 -0.064 0.000 0.933 439 K CB -0.565 31.935 32.500 0.000 0.000 0.717 439 K HN 0.370 nan 8.250 nan 0.000 0.442 440 H N 0.961 119.865 119.070 -0.277 0.000 2.353 440 H HA -0.020 4.536 4.556 0.000 0.000 0.300 440 H C 1.895 176.938 175.328 -0.475 0.000 1.090 440 H CA 1.608 57.401 56.048 -0.426 0.000 1.327 440 H CB 0.096 29.551 29.762 -0.511 0.000 1.383 440 H HN -0.030 nan 8.280 nan 0.000 0.508 441 M N 0.367 119.592 119.600 -0.626 0.000 2.296 441 M HA -0.088 4.392 4.480 0.000 0.000 0.265 441 M C 1.933 178.014 176.300 -0.365 0.000 1.064 441 M CA 1.297 56.253 55.300 -0.573 0.000 1.109 441 M CB -0.690 31.605 32.600 -0.507 0.000 1.396 441 M HN 0.505 nan 8.290 nan 0.000 0.430 442 Q N -0.370 119.263 119.800 -0.277 0.000 2.230 442 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 442 Q C 1.551 177.437 176.000 -0.190 0.000 0.963 442 Q CA 0.985 56.677 55.803 -0.185 0.000 0.866 442 Q CB -0.245 28.417 28.738 -0.126 0.000 0.931 442 Q HN 0.665 nan 8.270 nan 0.000 0.452 443 N N 0.602 119.151 118.700 -0.252 0.000 2.381 443 N HA -0.171 4.570 4.740 0.000 0.000 0.182 443 N C 1.593 176.962 175.510 -0.234 0.000 1.025 443 N CA 0.575 53.488 53.050 -0.228 0.000 0.888 443 N CB 0.090 38.414 38.487 -0.272 0.000 0.965 443 N HN 0.234 nan 8.380 nan 0.000 0.438 444 E N 0.689 120.708 120.200 -0.302 0.000 2.077 444 E HA -0.190 4.160 4.350 0.000 0.000 0.193 444 E C 0.939 177.456 176.600 -0.139 0.000 0.989 444 E CA 0.811 57.067 56.400 -0.239 0.000 0.800 444 E CB -0.279 29.251 29.700 -0.284 0.000 0.746 444 E HN 0.400 nan 8.360 nan 0.000 0.452 479 L N 2.166 123.278 121.223 -0.185 0.000 2.264 479 L HA 0.760 5.100 4.340 0.000 0.000 0.289 479 L C 0.082 176.904 176.870 -0.081 0.000 1.044 479 L CA -0.457 54.298 54.840 -0.141 0.000 0.807 479 L CB 1.339 43.279 42.059 -0.197 0.000 1.192 479 L HN 0.838 nan 8.230 nan 0.000 0.425 480 S N 5.067 120.783 115.700 0.027 0.000 2.548 480 S HA 0.622 5.092 4.470 0.000 0.000 0.276 480 S C -2.615 172.026 174.600 0.069 0.000 1.129 480 S CA -1.177 57.066 58.200 0.072 0.000 0.931 480 S CB 2.055 65.321 63.200 0.109 0.000 1.068 480 S HN 0.244 nan 8.310 nan 0.000 0.480 481 P HA 0.490 nan 4.420 nan 0.000 0.272 481 P C -1.327 175.941 177.300 -0.055 0.000 1.240 481 P CA -0.168 62.886 63.100 -0.076 0.000 0.791 481 P CB 0.292 31.858 31.700 -0.223 0.000 0.978 482 F N -0.084 119.654 119.950 -0.355 0.000 2.665 482 F HA 0.390 4.917 4.527 0.000 0.000 0.308 482 F C -1.615 173.862 175.800 -0.540 0.000 1.112 482 F CA -0.709 57.006 58.000 -0.475 0.000 0.972 482 F CB 1.095 39.810 39.000 -0.473 0.000 1.295 482 F HN 0.158 nan 8.300 nan 0.000 0.440 483 Y N 4.447 124.278 120.300 -0.783 0.000 2.367 483 Y HA 0.426 4.976 4.550 0.000 0.000 0.342 483 Y C -0.846 174.737 175.900 -0.528 0.000 0.979 483 Y CA -0.600 57.198 58.100 -0.503 0.000 1.161 483 Y CB 0.310 38.453 38.460 -0.528 0.000 1.155 483 Y HN 0.361 nan 8.280 nan 0.000 0.503 484 Y N 1.594 121.930 120.300 0.059 0.000 2.419 484 Y HA 0.393 4.944 4.550 0.000 0.000 0.328 484 Y C -0.340 175.513 175.900 -0.078 0.000 1.162 484 Y CA -1.112 57.038 58.100 0.083 0.000 1.174 484 Y CB 0.893 39.449 38.460 0.159 0.000 1.228 484 Y HN 0.453 nan 8.280 nan 0.000 0.473 485 Y N 0.791 121.268 120.300 0.295 0.000 2.298 485 Y HA 0.374 4.924 4.550 0.000 0.000 0.329 485 Y C 0.129 176.094 175.900 0.107 0.000 1.293 485 Y CA -0.429 57.759 58.100 0.148 0.000 1.388 485 Y CB 0.759 39.280 38.460 0.103 0.000 1.309 485 Y HN 0.440 nan 8.280 nan 0.000 0.544 486 Q N 0.660 120.566 119.800 0.176 0.000 2.528 486 Q HA 0.471 4.811 4.340 0.000 0.000 0.289 486 Q C -1.388 174.581 176.000 -0.050 0.000 1.091 486 Q CA -1.200 54.627 55.803 0.039 0.000 0.797 486 Q CB 2.487 31.215 28.738 -0.017 0.000 1.466 486 Q HN 0.386 nan 8.270 nan 0.000 0.436 487 I N 1.880 122.379 120.570 -0.118 0.000 2.416 487 I HA 0.059 4.229 4.170 0.000 0.000 0.288 487 I C 0.313 176.213 176.117 -0.363 0.000 1.051 487 I CA 0.196 61.375 61.300 -0.202 0.000 1.375 487 I CB 0.390 38.282 38.000 -0.179 0.000 1.407 487 I HN 0.624 nan 8.210 nan 0.000 0.516 488 E N 8.856 128.740 120.200 -0.527 0.000 2.820 488 E HA -0.094 4.256 4.350 0.000 0.000 0.251 488 E C -1.222 174.747 176.600 -1.052 0.000 0.944 488 E CA -0.772 55.038 56.400 -0.983 0.000 0.955 488 E CB 0.354 29.160 29.700 -1.491 0.000 0.904 488 E HN 0.424 nan 8.360 nan 0.000 0.513 489 P HA -0.220 nan 4.420 nan 0.000 0.217 489 P C 0.939 177.662 177.300 -0.961 0.000 1.151 489 P CA 1.644 64.124 63.100 -1.033 0.000 0.849 489 P CB -0.177 30.592 31.700 -1.550 0.000 0.787 490 W N 1.101 121.890 121.300 -0.852 0.000 2.465 490 W HA 0.083 4.744 4.660 0.000 0.000 0.268 490 W C 1.691 178.214 176.519 0.006 0.000 1.242 490 W CA 0.582 57.770 57.345 -0.263 0.000 1.248 490 W CB -1.408 28.136 29.460 0.139 0.000 1.118 490 W HN -0.104 nan 8.180 nan 0.000 0.587 491 K N 0.335 120.553 120.400 -0.304 0.000 2.365 491 K HA 0.030 4.351 4.320 0.000 0.000 0.197 491 K C 1.666 178.215 176.600 -0.085 0.000 1.042 491 K CA 1.568 57.770 56.287 -0.142 0.000 0.987 491 K CB -0.085 32.245 32.500 -0.283 0.000 0.779 491 K HN 0.344 nan 8.250 nan 0.000 0.484 492 T N -3.546 110.923 114.554 -0.141 0.000 3.004 492 T HA 0.037 4.387 4.350 0.000 0.000 0.266 492 T C 0.245 174.914 174.700 -0.052 0.000 0.986 492 T CA -0.398 61.645 62.100 -0.095 0.000 0.902 492 T CB -0.184 68.601 68.868 -0.138 0.000 1.118 492 T HN 0.046 nan 8.240 nan 0.000 0.522 493 H N 1.867 120.841 119.070 -0.160 0.000 2.929 493 H HA 0.365 4.921 4.556 0.000 0.000 0.317 493 H C -0.118 175.088 175.328 -0.204 0.000 1.031 493 H CA -0.988 54.933 56.048 -0.211 0.000 1.466 493 H CB -0.005 29.590 29.762 -0.279 0.000 1.482 493 H HN 0.316 nan 8.280 nan 0.000 0.561 494 I N 6.804 126.948 120.570 -0.709 0.000 2.260 494 I HA -0.004 4.166 4.170 0.000 0.000 0.297 494 I C -0.086 175.592 176.117 -0.732 0.000 1.143 494 I CA -0.369 60.637 61.300 -0.490 0.000 1.271 494 I CB -0.213 37.620 38.000 -0.277 0.000 1.461 494 I HN 0.539 nan 8.210 nan 0.000 0.530 495 W N 5.455 126.469 121.300 -0.478 0.000 2.293 495 W HA -0.000 4.660 4.660 0.000 0.000 0.342 495 W C 1.473 177.877 176.519 -0.190 0.000 1.274 495 W CA 0.054 57.215 57.345 -0.307 0.000 1.290 495 W CB 0.332 29.599 29.460 -0.321 0.000 1.176 495 W HN 0.521 nan 8.180 nan 0.000 0.570 496 Q N 1.163 121.056 119.800 0.156 0.000 2.063 496 Q HA -0.026 4.314 4.340 0.000 0.000 0.194 496 Q C 1.249 177.341 176.000 0.153 0.000 0.974 496 Q CA 1.068 56.932 55.803 0.101 0.000 0.827 496 Q CB 0.036 28.822 28.738 0.079 0.000 0.902 496 Q HN 0.560 nan 8.270 nan 0.000 0.462 497 N N -1.768 117.071 118.700 0.232 0.000 2.345 497 N HA 0.009 4.749 4.740 0.000 0.000 0.323 497 N C -0.872 174.803 175.510 0.277 0.000 0.797 497 N CA -0.040 53.155 53.050 0.241 0.000 0.580 497 N CB 0.467 39.032 38.487 0.130 0.000 2.326 497 N HN -0.021 nan 8.380 nan 0.000 1.043 498 E N 0.677 121.013 120.200 0.227 0.000 2.485 498 E HA 0.054 4.404 4.350 0.000 0.000 0.266 498 E C -0.246 176.494 176.600 0.234 0.000 1.137 498 E CA 1.246 57.743 56.400 0.162 0.000 1.010 498 E CB 0.010 29.798 29.700 0.146 0.000 0.986 498 E HN 0.471 nan 8.360 nan 0.000 0.460 499 H N 1.149 120.259 119.070 0.067 0.000 2.384 499 H HA -0.181 4.375 4.556 0.000 0.000 0.280 499 H C -0.638 174.698 175.328 0.015 0.000 0.763 499 H CA 0.790 56.853 56.048 0.025 0.000 0.915 499 H CB -1.700 28.094 29.762 0.053 0.000 1.497 499 H HN 0.388 nan 8.280 nan 0.000 0.269 500 H N 0.982 119.915 119.070 -0.228 0.000 2.652 500 H HA 0.457 5.014 4.556 0.000 0.000 0.349 500 H C 0.977 176.037 175.328 -0.447 0.000 1.099 500 H CA 0.834 56.597 56.048 -0.476 0.000 1.417 500 H CB 0.442 30.035 29.762 -0.283 0.000 1.457 500 H HN 1.015 nan 8.280 nan 0.000 0.568 501 H N 1.416 120.020 119.070 -0.776 0.000 3.199 501 H HA -0.151 4.405 4.556 0.000 0.000 0.366 501 H C -0.029 174.988 175.328 -0.519 0.000 1.274 501 H CA -0.233 55.504 56.048 -0.518 0.000 1.239 501 H CB -0.857 28.753 29.762 -0.253 0.000 1.556 501 H HN 0.704 nan 8.280 nan 0.000 0.440 502 H N 0.000 118.889 119.070 -0.302 0.000 2.539 502 H HA 0.000 4.556 4.556 0.000 0.000 0.296 502 H CA 0.000 55.706 56.048 -0.569 0.000 1.023 502 H CB 0.000 28.873 29.762 -1.481 0.000 1.292 502 H HN 0.000 nan 8.280 nan 0.000 0.496