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 2xwc_1_A DATA FIRST_RESID 112 DATA SEQUENCE APVIPSNTDY PGPHHFEVTF QQSSTAKSAT WTYSPLLKKL YcQIAKTcPI DATA SEQUENCE QIKVSTPPPP GTAIRAMPVY KKAEHVTDVV KRCPNHELGR DFNEGQSAPA DATA SEQUENCE SHLIRVEGNN LSQYVDDPVT GRQSVVVPYE PPQVGTEFTT ILYNFMCNSS DATA SEQUENCE CVGXXXRRPI LIIITLEMRD GQVLGRRSFE GRICACPGRD RKADEDHYRE DATA SEQUENCE AENLYFQ 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 112 A HA 0.000 nan 4.320 nan 0.000 0.244 112 A C 0.000 177.588 177.584 0.007 0.000 1.274 112 A CA 0.000 52.041 52.037 0.006 0.000 0.836 112 A CB 0.000 19.005 19.000 0.009 0.000 0.831 113 P HA 0.421 nan 4.420 nan 0.000 0.244 113 P C -0.407 176.898 177.300 0.009 0.000 1.769 113 P CA 0.421 63.529 63.100 0.012 0.000 1.102 113 P CB 0.266 31.976 31.700 0.016 0.000 1.937 114 V N 4.003 123.920 119.914 0.004 0.000 2.881 114 V HA 0.130 4.252 4.120 0.003 0.000 0.303 114 V C 1.050 177.145 176.094 0.001 0.000 1.070 114 V CA -0.236 62.065 62.300 0.000 0.000 1.074 114 V CB 0.949 32.769 31.823 -0.005 0.000 1.012 114 V HN 0.296 nan 8.190 nan 0.000 0.482 115 I N 5.378 125.948 120.570 -0.000 0.000 2.328 115 I HA 0.334 4.506 4.170 0.003 0.000 0.287 115 I C -2.142 173.970 176.117 -0.009 0.000 1.012 115 I CA -1.768 59.532 61.300 -0.000 0.000 1.195 115 I CB 1.421 39.423 38.000 0.005 0.000 1.350 115 I HN 0.488 nan 8.210 nan 0.000 0.464 116 P HA 0.059 nan 4.420 nan 0.000 0.266 116 P C -0.411 176.879 177.300 -0.016 0.000 1.195 116 P CA 0.040 63.129 63.100 -0.020 0.000 0.768 116 P CB 0.447 32.130 31.700 -0.028 0.000 0.838 117 S N 1.684 117.373 115.700 -0.019 0.000 2.562 117 S HA 0.066 4.537 4.470 0.003 0.000 0.281 117 S C 1.139 175.736 174.600 -0.005 0.000 1.333 117 S CA 0.012 58.202 58.200 -0.017 0.000 1.052 117 S CB 0.061 63.241 63.200 -0.033 0.000 0.884 117 S HN 0.689 nan 8.310 nan 0.000 0.506 118 N N -0.083 118.620 118.700 0.006 0.000 2.211 118 N HA -0.007 4.734 4.740 0.003 0.000 0.216 118 N C 0.120 175.658 175.510 0.047 0.000 1.240 118 N CA 0.065 53.129 53.050 0.022 0.000 0.895 118 N CB -0.083 38.412 38.487 0.013 0.000 1.102 118 N HN 0.550 nan 8.380 nan 0.000 0.498 119 T N -0.560 114.020 114.554 0.043 0.000 2.933 119 T HA 0.032 4.384 4.350 0.003 0.000 0.306 119 T C -0.182 174.589 174.700 0.118 0.000 1.045 119 T CA -0.284 61.856 62.100 0.067 0.000 1.143 119 T CB 0.220 69.119 68.868 0.052 0.000 1.003 119 T HN 0.051 nan 8.240 nan 0.000 0.540 120 D N 1.719 122.197 120.400 0.130 0.000 2.525 120 D HA 0.149 4.791 4.640 0.003 0.000 0.235 120 D C -0.758 175.688 176.300 0.244 0.000 1.137 120 D CA 0.793 54.895 54.000 0.169 0.000 0.868 120 D CB 0.003 40.882 40.800 0.132 0.000 1.180 120 D HN 0.665 nan 8.370 nan 0.000 0.465 121 Y N 3.559 123.919 120.300 0.100 0.000 2.422 121 Y HA 0.295 4.847 4.550 0.003 0.000 0.344 121 Y C -2.360 173.610 175.900 0.116 0.000 1.097 121 Y CA -2.280 55.868 58.100 0.081 0.000 1.307 121 Y CB 1.627 40.118 38.460 0.052 0.000 1.102 121 Y HN 0.236 nan 8.280 nan 0.000 0.520 122 P HA 0.090 nan 4.420 nan 0.000 0.217 122 P C 0.571 177.624 177.300 -0.412 0.000 1.150 122 P CA 2.215 65.222 63.100 -0.155 0.000 0.832 122 P CB 0.221 31.897 31.700 -0.041 0.000 0.787 123 G N -0.689 107.584 108.800 -0.879 0.000 2.796 123 G HA2 -0.172 3.790 3.960 0.003 0.000 0.226 123 G HA3 -0.172 3.790 3.960 0.003 0.000 0.226 123 G C -1.884 172.675 174.900 -0.569 0.000 1.381 123 G CA -0.120 44.443 45.100 -0.895 0.000 0.867 123 G HN 0.020 nan 8.290 nan 0.000 0.552 124 P HA -0.039 nan 4.420 nan 0.000 0.222 124 P C 0.827 177.643 177.300 -0.806 0.000 1.147 124 P CA 1.628 64.359 63.100 -0.616 0.000 0.790 124 P CB -0.057 31.298 31.700 -0.574 0.000 0.780 125 H N -2.136 116.750 119.070 -0.307 0.000 2.520 125 H HA 0.154 4.712 4.556 0.003 0.000 0.284 125 H C -0.098 175.207 175.328 -0.038 0.000 1.037 125 H CA -0.281 55.675 56.048 -0.154 0.000 1.168 125 H CB -0.701 28.999 29.762 -0.103 0.000 1.497 125 H HN 0.331 nan 8.280 nan 0.000 0.547 126 H N -0.295 118.784 119.070 0.014 0.000 2.592 126 H HA -0.214 4.344 4.556 0.003 0.000 0.323 126 H C -0.209 175.175 175.328 0.094 0.000 1.117 126 H CA 0.218 56.276 56.048 0.016 0.000 1.120 126 H CB -2.279 27.481 29.762 -0.004 0.000 1.561 126 H HN 0.271 nan 8.280 nan 0.000 0.409 127 F N 1.903 121.858 119.950 0.009 0.000 2.578 127 F HA 0.167 4.697 4.527 0.004 0.000 0.381 127 F C 0.605 176.427 175.800 0.036 0.000 1.069 127 F CA 0.082 58.093 58.000 0.020 0.000 1.231 127 F CB 0.399 39.391 39.000 -0.013 0.000 1.086 127 F HN 0.309 nan 8.300 nan 0.000 0.564 128 E N 4.039 123.988 120.200 -0.420 0.000 2.293 128 E HA 0.540 4.891 4.350 0.003 0.000 0.270 128 E C -1.453 174.816 176.600 -0.552 0.000 0.879 128 E CA -1.073 55.107 56.400 -0.367 0.000 0.756 128 E CB 2.590 32.218 29.700 -0.121 0.000 1.208 128 E HN 0.340 nan 8.360 nan 0.000 0.428 129 V N 2.530 122.163 119.914 -0.468 0.000 2.444 129 V HA 0.475 4.596 4.120 0.003 0.000 0.294 129 V C -0.039 175.666 176.094 -0.648 0.000 1.022 129 V CA -0.406 61.583 62.300 -0.519 0.000 0.850 129 V CB 1.503 33.095 31.823 -0.385 0.000 0.992 129 V HN 0.906 nan 8.190 nan 0.000 0.426 130 T N 1.298 115.345 114.554 -0.846 0.000 2.831 130 T HA 0.831 5.182 4.350 0.003 0.000 0.287 130 T C -1.044 172.790 174.700 -1.442 0.000 1.070 130 T CA -0.699 60.811 62.100 -0.983 0.000 1.010 130 T CB 1.976 70.541 68.868 -0.505 0.000 1.264 130 T HN 0.127 nan 8.240 nan 0.000 0.532 131 F N 1.303 120.948 119.950 -0.509 0.000 2.518 131 F HA 0.437 4.964 4.527 -0.000 0.000 0.323 131 F C 0.642 176.306 175.800 -0.227 0.000 1.129 131 F CA -1.103 56.623 58.000 -0.457 0.000 0.920 131 F CB 1.945 40.542 39.000 -0.672 0.000 1.160 131 F HN 0.768 nan 8.300 nan 0.000 0.440 132 Q N 0.460 120.252 119.800 -0.014 0.000 2.584 132 Q HA 0.398 4.740 4.340 0.003 0.000 0.235 132 Q C -0.070 176.085 176.000 0.259 0.000 1.079 132 Q CA -0.478 55.369 55.803 0.072 0.000 0.977 132 Q CB 0.265 29.061 28.738 0.097 0.000 1.293 132 Q HN 0.739 nan 8.270 nan 0.000 0.553 133 Q N 0.970 120.854 119.800 0.140 0.000 2.330 133 Q HA 0.328 4.669 4.340 0.003 0.000 0.279 133 Q C -0.167 175.835 176.000 0.003 0.000 1.024 133 Q CA 0.270 56.126 55.803 0.088 0.000 0.900 133 Q CB 0.204 28.966 28.738 0.040 0.000 1.221 133 Q HN 0.702 nan 8.270 nan 0.000 0.396 134 S N 0.524 116.146 115.700 -0.129 0.000 2.621 134 S HA 0.744 5.216 4.470 0.003 0.000 0.302 134 S C -0.090 174.302 174.600 -0.347 0.000 1.093 134 S CA -0.529 57.367 58.200 -0.507 0.000 1.017 134 S CB 1.726 64.526 63.200 -0.666 0.000 1.077 134 S HN 0.743 nan 8.310 nan 0.000 0.517 135 S N 1.215 116.659 115.700 -0.427 0.000 2.568 135 S HA 0.412 4.884 4.470 0.003 0.000 0.282 135 S C 1.354 175.826 174.600 -0.214 0.000 1.338 135 S CA 0.315 58.356 58.200 -0.264 0.000 1.045 135 S CB 0.232 63.281 63.200 -0.252 0.000 0.873 135 S HN 1.015 nan 8.310 nan 0.000 0.516 136 T N 0.325 114.791 114.554 -0.148 0.000 3.163 136 T HA 0.584 4.936 4.350 0.003 0.000 0.252 136 T C 0.506 175.137 174.700 -0.116 0.000 1.056 136 T CA 0.114 62.139 62.100 -0.125 0.000 0.947 136 T CB -0.079 68.733 68.868 -0.093 0.000 1.016 136 T HN 0.785 nan 8.240 nan 0.000 0.554 137 A N 0.741 123.491 122.820 -0.118 0.000 2.322 137 A HA 0.624 4.946 4.320 0.003 0.000 0.269 137 A C 1.835 179.360 177.584 -0.098 0.000 1.094 137 A CA 0.307 52.287 52.037 -0.095 0.000 0.807 137 A CB 0.201 19.150 19.000 -0.084 0.000 1.047 137 A HN 0.500 nan 8.150 nan 0.000 0.487 138 K N 0.519 120.871 120.400 -0.080 0.000 2.283 138 K HA -0.046 4.276 4.320 0.003 0.000 0.202 138 K C 1.952 178.517 176.600 -0.059 0.000 1.048 138 K CA 2.111 58.354 56.287 -0.074 0.000 0.948 138 K CB -0.570 31.894 32.500 -0.059 0.000 0.742 138 K HN 0.881 nan 8.250 nan 0.000 0.458 139 S N -0.313 115.355 115.700 -0.053 0.000 2.593 139 S HA 0.445 4.916 4.470 0.003 0.000 0.217 139 S C 0.958 175.533 174.600 -0.042 0.000 0.966 139 S CA 0.412 58.590 58.200 -0.036 0.000 0.914 139 S CB -0.702 62.480 63.200 -0.029 0.000 0.776 139 S HN 0.768 nan 8.310 nan 0.000 0.523 140 A N 1.399 124.174 122.820 -0.075 0.000 2.540 140 A HA 0.306 4.628 4.320 0.003 0.000 0.239 140 A C 1.539 179.094 177.584 -0.048 0.000 1.061 140 A CA 0.535 52.508 52.037 -0.107 0.000 0.758 140 A CB -0.020 18.868 19.000 -0.186 0.000 0.991 140 A HN 0.620 nan 8.150 nan 0.000 0.502 141 T N -0.090 114.451 114.554 -0.022 0.000 2.985 141 T HA 0.085 4.437 4.350 0.003 0.000 0.266 141 T C 0.469 175.302 174.700 0.221 0.000 1.076 141 T CA 1.084 63.242 62.100 0.096 0.000 1.135 141 T CB -0.264 68.692 68.868 0.148 0.000 0.890 141 T HN 1.112 nan 8.240 nan 0.000 0.480 142 W N -0.385 120.944 121.300 0.049 0.000 3.137 142 W HA 0.665 5.328 4.660 0.004 0.000 0.324 142 W C -1.930 174.627 176.519 0.063 0.000 1.253 142 W CA -1.042 56.345 57.345 0.070 0.000 1.183 142 W CB 1.209 30.718 29.460 0.083 0.000 1.424 142 W HN -0.025 nan 8.180 nan 0.000 0.566 143 T N 1.446 116.184 114.554 0.306 0.000 2.942 143 T HA 0.413 4.765 4.350 0.003 0.000 0.327 143 T C -2.405 172.532 174.700 0.395 0.000 1.360 143 T CA -0.268 61.880 62.100 0.082 0.000 1.055 143 T CB 1.864 70.672 68.868 -0.100 0.000 1.261 143 T HN 0.476 nan 8.240 nan 0.000 0.485 144 Y N 2.850 123.255 120.300 0.175 0.000 2.364 144 Y HA 0.673 5.224 4.550 0.001 0.000 0.340 144 Y C -0.118 175.810 175.900 0.047 0.000 0.975 144 Y CA -0.748 57.397 58.100 0.076 0.000 1.089 144 Y CB 1.911 40.357 38.460 -0.024 0.000 1.192 144 Y HN 0.538 nan 8.280 nan 0.000 0.454 145 S N 8.339 123.695 115.700 -0.573 0.000 2.404 145 S HA 0.336 4.807 4.470 0.003 0.000 0.309 145 S C -2.011 172.082 174.600 -0.845 0.000 1.076 145 S CA -1.644 56.266 58.200 -0.483 0.000 1.095 145 S CB 0.713 63.810 63.200 -0.173 0.000 0.972 145 S HN 0.646 nan 8.310 nan 0.000 0.484 146 P HA -0.071 nan 4.420 nan 0.000 0.218 146 P C 1.496 178.694 177.300 -0.170 0.000 1.149 146 P CA 0.324 63.307 63.100 -0.195 0.000 0.817 146 P CB 0.117 31.843 31.700 0.043 0.000 0.785 147 L N -0.880 120.229 121.223 -0.190 0.000 2.012 147 L HA -0.122 4.219 4.340 0.003 0.000 0.210 147 L C 1.935 178.615 176.870 -0.316 0.000 1.073 147 L CA 2.010 56.730 54.840 -0.201 0.000 0.748 147 L CB -1.047 40.895 42.059 -0.194 0.000 0.891 147 L HN -0.114 nan 8.230 nan 0.000 0.431 148 L N -1.179 119.840 121.223 -0.340 0.000 2.585 148 L HA 0.112 4.454 4.340 0.003 0.000 0.226 148 L C 0.465 177.197 176.870 -0.231 0.000 1.113 148 L CA -0.103 54.538 54.840 -0.332 0.000 0.876 148 L CB -0.162 41.743 42.059 -0.257 0.000 1.072 148 L HN 0.151 nan 8.230 nan 0.000 0.468 149 K N 1.476 121.717 120.400 -0.265 0.000 3.393 149 K HA -0.190 4.132 4.320 0.003 0.000 0.272 149 K C -0.181 176.317 176.600 -0.170 0.000 1.004 149 K CA 0.724 56.916 56.287 -0.159 0.000 0.764 149 K CB -1.254 31.263 32.500 0.028 0.000 1.373 149 K HN 0.270 nan 8.250 nan 0.000 0.458 150 K N 1.018 121.167 120.400 -0.419 0.000 2.482 150 K HA 0.396 4.718 4.320 0.003 0.000 0.251 150 K C -1.316 175.018 176.600 -0.443 0.000 0.936 150 K CA -0.918 55.135 56.287 -0.391 0.000 0.791 150 K CB 1.278 33.467 32.500 -0.519 0.000 1.213 150 K HN 0.114 nan 8.250 nan 0.000 0.428 151 L N 4.622 125.678 121.223 -0.277 0.000 2.275 151 L HA 0.423 4.765 4.340 0.003 0.000 0.288 151 L C -1.666 175.051 176.870 -0.254 0.000 1.046 151 L CA -0.032 54.713 54.840 -0.158 0.000 0.805 151 L CB 0.377 42.295 42.059 -0.234 0.000 1.193 151 L HN 0.496 nan 8.230 nan 0.000 0.426 152 Y N 4.295 124.622 120.300 0.045 0.000 2.328 152 Y HA 0.590 5.141 4.550 0.002 0.000 0.337 152 Y C 0.302 176.276 175.900 0.123 0.000 0.966 152 Y CA -0.387 57.737 58.100 0.040 0.000 1.136 152 Y CB 1.385 39.856 38.460 0.018 0.000 1.170 152 Y HN 0.585 nan 8.280 nan 0.000 0.470 153 c N 1.451 120.172 118.600 0.202 0.000 3.161 153 c HA 0.521 5.092 4.570 0.003 0.000 0.330 153 c C -0.580 173.605 174.090 0.159 0.000 1.396 153 c CA -1.003 55.457 56.329 0.219 0.000 1.536 153 c CB 2.348 44.980 42.510 0.202 0.000 1.978 153 c HN 0.709 nan 8.230 nan 0.000 0.454 154 Q N 0.414 120.310 119.800 0.161 0.000 2.301 154 Q HA 0.517 4.859 4.340 0.003 0.000 0.267 154 Q C -0.769 175.277 176.000 0.077 0.000 1.035 154 Q CA -0.533 55.337 55.803 0.111 0.000 0.856 154 Q CB 2.128 30.930 28.738 0.107 0.000 1.337 154 Q HN 0.692 nan 8.270 nan 0.000 0.450 155 I N 1.950 122.541 120.570 0.035 0.000 2.741 155 I HA -0.127 4.044 4.170 0.003 0.000 0.288 155 I C 0.529 176.530 176.117 -0.193 0.000 1.192 155 I CA 1.244 62.514 61.300 -0.050 0.000 1.426 155 I CB 0.242 38.214 38.000 -0.047 0.000 1.367 155 I HN 1.018 nan 8.210 nan 0.000 0.563 156 A N 4.425 127.075 122.820 -0.282 0.000 2.979 156 A HA -0.193 4.129 4.320 0.003 0.000 0.260 156 A C 0.300 177.744 177.584 -0.233 0.000 1.282 156 A CA 1.143 52.887 52.037 -0.488 0.000 0.971 156 A CB -1.638 16.500 19.000 -1.438 0.000 1.124 156 A HN 0.650 nan 8.150 nan 0.000 0.826 157 K N 0.144 120.508 120.400 -0.060 0.000 2.238 157 K HA 0.579 4.901 4.320 0.003 0.000 0.239 157 K C 0.186 176.825 176.600 0.064 0.000 0.987 157 K CA -0.225 56.078 56.287 0.027 0.000 0.857 157 K CB 0.824 33.376 32.500 0.087 0.000 1.154 157 K HN 0.284 nan 8.250 nan 0.000 0.439 158 T N 0.697 115.295 114.554 0.073 0.000 2.908 158 T HA -0.016 4.335 4.350 0.003 0.000 0.301 158 T C 0.086 174.790 174.700 0.006 0.000 1.019 158 T CA 0.132 62.252 62.100 0.035 0.000 1.152 158 T CB -0.119 68.776 68.868 0.046 0.000 0.966 158 T HN 0.530 nan 8.240 nan 0.000 0.540 159 c N 8.027 126.586 118.600 -0.067 0.000 3.123 159 c HA 0.472 5.043 4.570 0.003 0.000 0.284 159 c C -2.725 171.240 174.090 -0.208 0.000 1.076 159 c CA -1.825 54.431 56.329 -0.121 0.000 1.416 159 c CB -0.087 42.586 42.510 0.271 0.000 1.841 159 c HN 0.631 nan 8.230 nan 0.000 0.501 160 P HA 0.577 nan 4.420 nan 0.000 0.290 160 P C -0.703 176.371 177.300 -0.377 0.000 1.275 160 P CA -0.197 62.644 63.100 -0.431 0.000 0.841 160 P CB 1.301 32.716 31.700 -0.475 0.000 1.042 161 I N -0.873 119.552 120.570 -0.242 0.000 2.846 161 I HA 0.592 4.764 4.170 0.003 0.000 0.307 161 I C -0.824 175.095 176.117 -0.331 0.000 1.053 161 I CA -1.225 59.879 61.300 -0.326 0.000 1.050 161 I CB 2.221 40.086 38.000 -0.225 0.000 1.239 161 I HN 0.017 nan 8.210 nan 0.000 0.439 162 Q N 4.531 124.051 119.800 -0.467 0.000 2.322 162 Q HA 0.549 4.890 4.340 0.003 0.000 0.265 162 Q C -0.862 174.971 176.000 -0.279 0.000 0.985 162 Q CA -0.669 54.897 55.803 -0.395 0.000 0.849 162 Q CB 2.449 30.743 28.738 -0.740 0.000 1.274 162 Q HN 0.529 nan 8.270 nan 0.000 0.449 163 I N 1.658 122.191 120.570 -0.061 0.000 2.437 163 I HA 0.440 4.612 4.170 0.003 0.000 0.298 163 I C 0.188 176.410 176.117 0.176 0.000 0.984 163 I CA -0.490 60.809 61.300 -0.001 0.000 1.214 163 I CB 1.292 39.396 38.000 0.172 0.000 1.365 163 I HN 0.439 nan 8.210 nan 0.000 0.469 164 K N 5.225 125.683 120.400 0.097 0.000 2.464 164 K HA 0.730 5.052 4.320 0.003 0.000 0.253 164 K C -1.413 175.252 176.600 0.108 0.000 0.933 164 K CA -0.542 55.815 56.287 0.117 0.000 0.801 164 K CB 2.488 35.048 32.500 0.099 0.000 1.271 164 K HN 0.440 nan 8.250 nan 0.000 0.430 165 V N 0.044 120.037 119.914 0.132 0.000 2.914 165 V HA 0.465 4.587 4.120 0.003 0.000 0.314 165 V C 0.692 176.855 176.094 0.116 0.000 1.084 165 V CA -0.210 62.185 62.300 0.158 0.000 0.963 165 V CB 1.542 33.444 31.823 0.132 0.000 1.025 165 V HN 0.916 nan 8.190 nan 0.000 0.432 166 S N 1.111 116.913 115.700 0.171 0.000 2.439 166 S HA 0.131 4.603 4.470 0.003 0.000 0.224 166 S C 0.865 175.536 174.600 0.119 0.000 1.029 166 S CA 0.713 58.993 58.200 0.134 0.000 0.946 166 S CB -0.365 62.974 63.200 0.231 0.000 0.797 166 S HN 1.542 nan 8.310 nan 0.000 0.504 167 T N -0.783 113.872 114.554 0.168 0.000 2.906 167 T HA 0.692 5.043 4.350 0.003 0.000 0.295 167 T C -3.536 171.240 174.700 0.128 0.000 1.075 167 T CA -2.310 59.878 62.100 0.146 0.000 1.005 167 T CB 1.530 70.497 68.868 0.165 0.000 1.136 167 T HN -0.119 nan 8.240 nan 0.000 0.498 168 P HA 0.309 nan 4.420 nan 0.000 0.271 168 P C -2.317 174.802 177.300 -0.302 0.000 1.218 168 P CA -1.028 62.034 63.100 -0.064 0.000 0.780 168 P CB -0.260 31.444 31.700 0.007 0.000 0.901 169 P HA 0.327 nan 4.420 nan 0.000 0.277 169 P C -2.573 174.496 177.300 -0.385 0.000 1.271 169 P CA -1.663 60.894 63.100 -0.905 0.000 0.795 169 P CB -0.850 30.294 31.700 -0.926 0.000 1.101 170 P HA 0.312 nan 4.420 nan 0.000 0.274 170 P C -2.347 174.905 177.300 -0.080 0.000 1.246 170 P CA -1.412 61.626 63.100 -0.104 0.000 0.795 170 P CB -1.418 30.250 31.700 -0.053 0.000 1.006 171 P HA 0.063 nan 4.420 nan 0.000 0.265 171 P C 0.857 178.149 177.300 -0.014 0.000 1.187 171 P CA 1.195 64.288 63.100 -0.011 0.000 0.766 171 P CB -0.051 31.646 31.700 -0.005 0.000 0.820 172 G N 1.069 109.871 108.800 0.003 0.000 2.143 172 G HA2 -0.219 3.742 3.960 0.003 0.000 0.249 172 G HA3 -0.219 3.742 3.960 0.003 0.000 0.249 172 G C 0.368 175.265 174.900 -0.006 0.000 0.981 172 G CA 0.101 45.201 45.100 0.000 0.000 0.665 172 G HN 0.631 nan 8.290 nan 0.000 0.528 173 T N 0.843 115.390 114.554 -0.013 0.000 2.898 173 T HA 0.619 4.970 4.350 0.003 0.000 0.301 173 T C 0.642 175.356 174.700 0.023 0.000 1.049 173 T CA 0.920 62.992 62.100 -0.046 0.000 1.095 173 T CB 1.505 70.271 68.868 -0.170 0.000 0.976 173 T HN 1.469 nan 8.240 nan 0.000 0.539 174 A N 2.401 125.218 122.820 -0.006 0.000 2.485 174 A HA 0.825 5.146 4.320 0.003 0.000 0.292 174 A C -1.313 176.280 177.584 0.014 0.000 1.147 174 A CA -0.739 51.313 52.037 0.024 0.000 0.750 174 A CB 1.214 20.213 19.000 -0.001 0.000 1.331 174 A HN 0.646 nan 8.150 nan 0.000 0.419 175 I N 1.128 121.728 120.570 0.051 0.000 2.447 175 I HA 0.439 4.610 4.170 0.003 0.000 0.287 175 I C 0.058 176.221 176.117 0.077 0.000 1.023 175 I CA -0.178 61.169 61.300 0.077 0.000 1.083 175 I CB 1.402 39.506 38.000 0.172 0.000 1.245 175 I HN 0.838 nan 8.210 nan 0.000 0.434 176 R N 4.596 125.133 120.500 0.062 0.000 2.460 176 R HA 0.818 5.159 4.340 0.003 0.000 0.303 176 R C -0.963 175.381 176.300 0.072 0.000 0.968 176 R CA -0.481 55.649 56.100 0.049 0.000 0.889 176 R CB 1.877 32.183 30.300 0.010 0.000 1.123 176 R HN 0.748 nan 8.270 nan 0.000 0.455 177 A N 4.835 127.678 122.820 0.039 0.000 2.318 177 A HA 0.544 4.865 4.320 0.003 0.000 0.317 177 A C -0.934 176.596 177.584 -0.090 0.000 1.159 177 A CA -0.736 51.259 52.037 -0.069 0.000 0.799 177 A CB 1.119 19.940 19.000 -0.299 0.000 1.194 177 A HN 0.775 nan 8.150 nan 0.000 0.479 178 M N 5.478 125.017 119.600 -0.102 0.000 2.124 178 M HA 0.527 5.009 4.480 0.003 0.000 0.280 178 M C -2.915 173.303 176.300 -0.136 0.000 0.954 178 M CA -1.723 53.517 55.300 -0.100 0.000 0.958 178 M CB 2.446 35.005 32.600 -0.069 0.000 1.611 178 M HN 0.342 nan 8.290 nan 0.000 0.449 179 P HA 0.399 nan 4.420 nan 0.000 0.279 179 P C -1.352 175.817 177.300 -0.219 0.000 1.239 179 P CA -0.331 62.658 63.100 -0.185 0.000 0.789 179 P CB 1.320 32.919 31.700 -0.169 0.000 0.933 180 V N 3.514 123.295 119.914 -0.222 0.000 2.808 180 V HA 0.224 4.345 4.120 0.003 0.000 0.308 180 V C -0.587 175.411 176.094 -0.160 0.000 1.099 180 V CA -0.725 61.463 62.300 -0.188 0.000 0.920 180 V CB 1.512 33.282 31.823 -0.088 0.000 1.014 180 V HN 0.357 nan 8.190 nan 0.000 0.425 181 Y N 2.722 123.021 120.300 -0.002 0.000 2.511 181 Y HA 0.192 4.744 4.550 0.003 0.000 0.332 181 Y C 1.503 177.423 175.900 0.033 0.000 1.177 181 Y CA -0.068 58.048 58.100 0.026 0.000 1.422 181 Y CB 0.622 39.131 38.460 0.081 0.000 1.271 181 Y HN 0.584 nan 8.280 nan 0.000 0.550 182 K N 1.680 122.202 120.400 0.204 0.000 2.186 182 K HA 0.000 4.322 4.320 0.003 0.000 0.202 182 K C 0.122 176.775 176.600 0.088 0.000 1.052 182 K CA 0.675 57.026 56.287 0.105 0.000 0.965 182 K CB 0.130 32.672 32.500 0.070 0.000 0.746 182 K HN 0.527 nan 8.250 nan 0.000 0.457 183 K N 0.592 121.057 120.400 0.108 0.000 2.270 183 K HA 0.155 4.476 4.320 0.003 0.000 0.276 183 K C 0.908 177.478 176.600 -0.050 0.000 1.023 183 K CA -0.227 56.066 56.287 0.010 0.000 0.955 183 K CB 1.309 33.794 32.500 -0.025 0.000 0.975 183 K HN -0.011 nan 8.250 nan 0.000 0.471 184 A N 3.057 125.833 122.820 -0.073 0.000 1.948 184 A HA -0.216 4.106 4.320 0.003 0.000 0.220 184 A C 1.783 179.299 177.584 -0.114 0.000 1.177 184 A CA 1.818 53.815 52.037 -0.067 0.000 0.636 184 A CB -0.416 18.550 19.000 -0.057 0.000 0.815 184 A HN 0.900 nan 8.150 nan 0.000 0.449 185 E N -0.801 119.246 120.200 -0.255 0.000 2.427 185 E HA -0.162 4.189 4.350 0.003 0.000 0.196 185 E C 0.693 177.127 176.600 -0.277 0.000 1.028 185 E CA 1.034 57.258 56.400 -0.293 0.000 0.864 185 E CB -0.445 29.032 29.700 -0.371 0.000 0.813 185 E HN 0.794 nan 8.360 nan 0.000 0.514 186 H N -0.072 118.985 119.070 -0.022 0.000 2.827 186 H HA 0.187 4.745 4.556 0.003 0.000 0.269 186 H C 1.935 177.334 175.328 0.118 0.000 1.031 186 H CA 0.146 56.184 56.048 -0.017 0.000 1.202 186 H CB 0.451 30.102 29.762 -0.185 0.000 1.511 186 H HN 0.045 nan 8.280 nan 0.000 0.517 187 V N 2.123 122.134 119.914 0.163 0.000 2.490 187 V HA -0.177 3.945 4.120 0.003 0.000 0.250 187 V C 2.129 178.294 176.094 0.119 0.000 1.061 187 V CA 2.525 64.912 62.300 0.145 0.000 1.064 187 V CB -0.443 31.422 31.823 0.071 0.000 0.670 187 V HN 0.568 nan 8.190 nan 0.000 0.461 188 T N -2.921 111.692 114.554 0.098 0.000 3.129 188 T HA 0.076 4.428 4.350 0.003 0.000 0.251 188 T C 0.345 175.102 174.700 0.095 0.000 1.117 188 T CA -0.148 61.996 62.100 0.074 0.000 1.034 188 T CB -0.410 68.486 68.868 0.047 0.000 0.968 188 T HN 0.417 nan 8.240 nan 0.000 0.526 189 D N 2.114 122.613 120.400 0.164 0.000 2.312 189 D HA 0.315 4.957 4.640 0.003 0.000 0.252 189 D C -0.000 176.396 176.300 0.160 0.000 1.150 189 D CA -0.439 53.669 54.000 0.181 0.000 0.870 189 D CB 1.739 42.688 40.800 0.249 0.000 1.153 189 D HN 0.057 nan 8.370 nan 0.000 0.457 190 V N 2.802 122.764 119.914 0.079 0.000 2.599 190 V HA -0.027 4.094 4.120 0.003 0.000 0.300 190 V C 0.592 176.673 176.094 -0.020 0.000 1.034 190 V CA -0.293 62.009 62.300 0.003 0.000 1.115 190 V CB 0.975 32.790 31.823 -0.013 0.000 0.934 190 V HN 0.234 nan 8.190 nan 0.000 0.485 191 V N 6.945 126.744 119.914 -0.192 0.000 2.455 191 V HA 0.362 4.483 4.120 0.003 0.000 0.273 191 V C 0.311 176.310 176.094 -0.157 0.000 1.045 191 V CA -0.248 61.860 62.300 -0.321 0.000 0.976 191 V CB 0.419 31.884 31.823 -0.596 0.000 0.993 191 V HN 0.889 nan 8.190 nan 0.000 0.475 192 K N 3.077 123.442 120.400 -0.059 0.000 2.480 192 K HA 0.589 4.911 4.320 0.003 0.000 0.258 192 K C -0.562 176.055 176.600 0.027 0.000 0.990 192 K CA -1.372 54.895 56.287 -0.033 0.000 0.857 192 K CB 2.235 34.731 32.500 -0.007 0.000 1.384 192 K HN 0.449 nan 8.250 nan 0.000 0.446 193 R N 1.063 121.589 120.500 0.043 0.000 2.566 193 R HA -0.056 4.286 4.340 0.003 0.000 0.273 193 R C 0.014 176.378 176.300 0.107 0.000 0.981 193 R CA 0.230 56.383 56.100 0.088 0.000 1.091 193 R CB -0.130 30.226 30.300 0.094 0.000 0.924 193 R HN 0.763 nan 8.270 nan 0.000 0.411 194 C N 4.993 124.383 119.300 0.150 0.000 2.689 194 C HA 0.341 4.803 4.460 0.003 0.000 0.409 194 C C -1.173 173.876 174.990 0.098 0.000 1.293 194 C CA -1.476 57.614 59.018 0.120 0.000 2.136 194 C CB 0.659 28.475 27.740 0.127 0.000 2.719 194 C HN 0.719 nan 8.230 nan 0.000 0.644 195 P HA -0.097 nan 4.420 nan 0.000 0.217 195 P C 1.389 178.708 177.300 0.031 0.000 1.150 195 P CA 1.588 64.714 63.100 0.043 0.000 0.832 195 P CB -0.167 31.548 31.700 0.025 0.000 0.787 196 N N -1.079 117.617 118.700 -0.007 0.000 2.166 196 N HA -0.160 4.582 4.740 0.003 0.000 0.186 196 N C 1.736 177.208 175.510 -0.064 0.000 1.019 196 N CA 1.164 54.178 53.050 -0.061 0.000 0.856 196 N CB -0.604 37.808 38.487 -0.125 0.000 0.993 196 N HN 0.395 nan 8.380 nan 0.000 0.426 197 H N 0.644 119.746 119.070 0.054 0.000 2.395 197 H HA -0.012 4.546 4.556 0.003 0.000 0.299 197 H C 2.069 177.435 175.328 0.063 0.000 1.070 197 H CA 0.950 57.039 56.048 0.070 0.000 1.356 197 H CB 0.198 30.012 29.762 0.086 0.000 1.401 197 H HN 0.306 nan 8.280 nan 0.000 0.524 198 E N 0.819 121.121 120.200 0.170 0.000 2.110 198 E HA -0.144 4.208 4.350 0.003 0.000 0.193 198 E C 1.310 177.957 176.600 0.078 0.000 0.988 198 E CA 0.949 57.416 56.400 0.111 0.000 0.804 198 E CB 0.121 29.872 29.700 0.085 0.000 0.745 198 E HN 0.476 nan 8.360 nan 0.000 0.458 199 L N -0.107 121.153 121.223 0.061 0.000 2.616 199 L HA 0.292 4.633 4.340 0.003 0.000 0.229 199 L C 1.288 178.179 176.870 0.034 0.000 1.110 199 L CA -0.156 54.707 54.840 0.039 0.000 0.884 199 L CB 0.509 42.583 42.059 0.026 0.000 1.115 199 L HN 0.029 nan 8.230 nan 0.000 0.481 200 G N -0.443 108.386 108.800 0.049 0.000 2.588 200 G HA2 0.172 4.134 3.960 0.003 0.000 0.281 200 G HA3 0.172 4.134 3.960 0.003 0.000 0.281 200 G C 0.581 175.508 174.900 0.046 0.000 1.236 200 G CA -0.347 44.779 45.100 0.043 0.000 0.969 200 G HN 0.019 nan 8.290 nan 0.000 0.504 201 R N -0.973 119.542 120.500 0.025 0.000 2.112 201 R HA 0.013 4.355 4.340 0.003 0.000 0.216 201 R C -0.066 176.226 176.300 -0.013 0.000 1.080 201 R CA 0.094 56.195 56.100 0.002 0.000 0.996 201 R CB -0.109 30.179 30.300 -0.019 0.000 0.902 201 R HN 0.472 nan 8.270 nan 0.000 0.449 202 D N 0.865 121.259 120.400 -0.011 0.000 2.520 202 D HA -0.075 4.566 4.640 0.003 0.000 0.243 202 D C 0.066 176.371 176.300 0.008 0.000 1.160 202 D CA 0.874 54.808 54.000 -0.110 0.000 0.877 202 D CB 0.105 40.907 40.800 0.002 0.000 1.150 202 D HN 0.155 nan 8.370 nan 0.000 0.494 203 F N 1.050 121.018 119.950 0.030 0.000 2.973 203 F HA -0.321 4.208 4.527 0.002 0.000 0.299 203 F C 1.339 177.139 175.800 0.000 0.000 0.737 203 F CA 0.473 58.480 58.000 0.012 0.000 1.151 203 F CB -1.412 37.589 39.000 0.002 0.000 1.440 203 F HN 0.407 nan 8.300 nan 0.000 0.367 204 N N 0.296 119.058 118.700 0.104 0.000 2.545 204 N HA 0.010 4.752 4.740 0.003 0.000 0.190 204 N C 0.740 176.264 175.510 0.024 0.000 1.043 204 N CA 0.804 53.891 53.050 0.060 0.000 0.879 204 N CB -0.046 38.473 38.487 0.053 0.000 1.210 204 N HN 0.676 nan 8.380 nan 0.000 0.437 205 E N 0.333 120.536 120.200 0.005 0.000 2.392 205 E HA 0.312 4.664 4.350 0.003 0.000 0.264 205 E C 0.688 177.288 176.600 -0.001 0.000 1.024 205 E CA 0.352 56.749 56.400 -0.006 0.000 0.903 205 E CB 0.509 30.198 29.700 -0.020 0.000 0.963 205 E HN 0.267 nan 8.360 nan 0.000 0.432 206 G N 1.195 109.995 108.800 -0.000 0.000 2.212 206 G HA2 -0.374 3.588 3.960 0.003 0.000 0.266 206 G HA3 -0.374 3.588 3.960 0.003 0.000 0.266 206 G C 0.283 175.190 174.900 0.012 0.000 0.978 206 G CA 0.609 45.712 45.100 0.005 0.000 0.632 206 G HN 1.046 nan 8.290 nan 0.000 0.537 207 Q N -0.343 119.465 119.800 0.014 0.000 2.266 207 Q HA 0.834 5.176 4.340 0.003 0.000 0.261 207 Q C 1.174 177.161 176.000 -0.021 0.000 0.985 207 Q CA 0.724 56.533 55.803 0.010 0.000 0.873 207 Q CB 1.502 30.259 28.738 0.031 0.000 1.306 207 Q HN 1.538 nan 8.270 nan 0.000 0.447 208 S N -0.778 114.900 115.700 -0.037 0.000 2.511 208 S HA 0.517 4.989 4.470 0.003 0.000 0.214 208 S C 1.098 175.612 174.600 -0.143 0.000 0.997 208 S CA 0.491 58.655 58.200 -0.059 0.000 0.908 208 S CB 0.112 63.296 63.200 -0.027 0.000 0.803 208 S HN 1.568 nan 8.310 nan 0.000 0.504 209 A N 3.536 126.219 122.820 -0.229 0.000 2.498 209 A HA 0.529 4.851 4.320 0.003 0.000 0.239 209 A C -2.299 175.009 177.584 -0.460 0.000 1.068 209 A CA -1.141 50.546 52.037 -0.583 0.000 0.766 209 A CB -0.614 17.995 19.000 -0.652 0.000 1.003 209 A HN 0.374 nan 8.150 nan 0.000 0.497 210 P HA 0.204 nan 4.420 nan 0.000 0.268 210 P C 0.640 177.847 177.300 -0.155 0.000 1.204 210 P CA 0.524 63.449 63.100 -0.293 0.000 0.768 210 P CB 0.850 32.361 31.700 -0.314 0.000 0.842 211 A N 3.093 125.882 122.820 -0.052 0.000 2.067 211 A HA -0.145 4.177 4.320 0.003 0.000 0.219 211 A C 2.013 179.631 177.584 0.057 0.000 1.158 211 A CA 1.801 53.843 52.037 0.008 0.000 0.661 211 A CB -1.279 17.737 19.000 0.026 0.000 0.801 211 A HN 0.610 nan 8.150 nan 0.000 0.452 212 S N -0.863 114.890 115.700 0.089 0.000 2.489 212 S HA -0.030 4.442 4.470 0.003 0.000 0.228 212 S C 0.706 175.384 174.600 0.129 0.000 0.995 212 S CA -0.122 58.146 58.200 0.113 0.000 0.934 212 S CB -0.578 62.692 63.200 0.117 0.000 0.771 212 S HN 0.667 nan 8.310 nan 0.000 0.522 213 H N 0.755 119.813 119.070 -0.019 0.000 2.683 213 H HA 0.208 4.766 4.556 0.002 0.000 0.339 213 H C 0.902 176.232 175.328 0.003 0.000 1.081 213 H CA -0.236 55.814 56.048 0.002 0.000 1.432 213 H CB 1.434 31.203 29.762 0.012 0.000 1.462 213 H HN 0.157 nan 8.280 nan 0.000 0.557 214 L N 4.706 125.956 121.223 0.045 0.000 2.131 214 L HA 0.089 4.430 4.340 0.003 0.000 0.206 214 L C 0.456 177.343 176.870 0.029 0.000 1.087 214 L CA 1.492 56.361 54.840 0.048 0.000 0.767 214 L CB 0.217 42.299 42.059 0.038 0.000 0.917 214 L HN 0.466 nan 8.230 nan 0.000 0.441 215 I N 0.873 121.448 120.570 0.010 0.000 2.339 215 I HA 0.318 4.489 4.170 0.003 0.000 0.290 215 I C -0.101 176.073 176.117 0.096 0.000 0.994 215 I CA -0.466 60.751 61.300 -0.138 0.000 1.191 215 I CB 1.152 38.997 38.000 -0.259 0.000 1.343 215 I HN 0.078 nan 8.210 nan 0.000 0.458 216 R N 4.303 124.825 120.500 0.038 0.000 2.873 216 R HA 0.801 5.142 4.340 0.003 0.000 0.264 216 R C -1.213 175.169 176.300 0.136 0.000 1.026 216 R CA -1.005 55.223 56.100 0.214 0.000 1.002 216 R CB 2.602 32.977 30.300 0.126 0.000 1.174 216 R HN 0.296 nan 8.270 nan 0.000 0.488 217 V N 0.961 120.944 119.914 0.115 0.000 2.495 217 V HA 0.237 4.359 4.120 0.003 0.000 0.298 217 V C -0.176 175.898 176.094 -0.033 0.000 1.031 217 V CA -0.707 61.568 62.300 -0.042 0.000 0.871 217 V CB 1.567 33.308 31.823 -0.136 0.000 0.988 217 V HN 0.712 nan 8.190 nan 0.000 0.432 218 E N 2.933 123.084 120.200 -0.083 0.000 2.216 218 E HA 0.513 4.865 4.350 0.003 0.000 0.279 218 E C 0.958 177.513 176.600 -0.074 0.000 0.997 218 E CA 0.408 56.775 56.400 -0.055 0.000 0.817 218 E CB 1.290 30.958 29.700 -0.053 0.000 1.096 218 E HN 1.029 nan 8.360 nan 0.000 0.393 219 G N 3.787 112.561 108.800 -0.044 0.000 2.148 219 G HA2 -0.258 3.703 3.960 0.003 0.000 0.254 219 G HA3 -0.258 3.703 3.960 0.003 0.000 0.254 219 G C -0.145 174.721 174.900 -0.057 0.000 0.981 219 G CA 0.299 45.371 45.100 -0.047 0.000 0.670 219 G HN 0.575 nan 8.290 nan 0.000 0.528 220 N N 0.125 118.791 118.700 -0.056 0.000 2.399 220 N HA 0.344 5.086 4.740 0.003 0.000 0.280 220 N C 0.298 175.787 175.510 -0.035 0.000 1.008 220 N CA -0.699 52.314 53.050 -0.062 0.000 0.894 220 N CB 0.852 39.282 38.487 -0.095 0.000 1.273 220 N HN 0.018 nan 8.380 nan 0.000 0.486 221 N N 2.813 121.495 118.700 -0.029 0.000 2.270 221 N HA 0.172 4.914 4.740 0.003 0.000 0.198 221 N C 0.434 175.935 175.510 -0.015 0.000 1.117 221 N CA 0.196 53.239 53.050 -0.012 0.000 0.845 221 N CB 0.835 39.316 38.487 -0.010 0.000 0.980 221 N HN 0.586 nan 8.380 nan 0.000 0.486 222 L N 0.636 121.839 121.223 -0.032 0.000 2.965 222 L HA 0.189 4.530 4.340 0.003 0.000 0.254 222 L C 0.561 177.395 176.870 -0.060 0.000 1.220 222 L CA -0.204 54.614 54.840 -0.035 0.000 1.023 222 L CB 0.166 42.203 42.059 -0.036 0.000 1.355 222 L HN -0.030 nan 8.230 nan 0.000 0.545 223 S N 0.519 116.172 115.700 -0.078 0.000 2.549 223 S HA 0.147 4.619 4.470 0.003 0.000 0.286 223 S C -0.060 174.423 174.600 -0.195 0.000 1.314 223 S CA -0.180 57.912 58.200 -0.181 0.000 1.062 223 S CB 0.689 63.765 63.200 -0.206 0.000 0.865 223 S HN 0.389 nan 8.310 nan 0.000 0.498 224 Q N 2.165 121.802 119.800 -0.272 0.000 2.357 224 Q HA 0.333 4.675 4.340 0.003 0.000 0.266 224 Q C -1.664 174.159 176.000 -0.294 0.000 1.021 224 Q CA -0.367 55.332 55.803 -0.173 0.000 0.784 224 Q CB 1.253 29.940 28.738 -0.085 0.000 1.243 224 Q HN 0.762 nan 8.270 nan 0.000 0.465 225 Y N 1.399 121.664 120.300 -0.059 0.000 2.425 225 Y HA 0.271 4.822 4.550 0.002 0.000 0.347 225 Y C 0.043 175.940 175.900 -0.005 0.000 0.976 225 Y CA -0.618 57.417 58.100 -0.109 0.000 1.190 225 Y CB 0.827 39.038 38.460 -0.416 0.000 1.136 225 Y HN 0.330 nan 8.280 nan 0.000 0.517 226 V N 4.065 124.123 119.914 0.240 0.000 2.427 226 V HA 0.259 4.380 4.120 0.003 0.000 0.286 226 V C -0.675 175.565 176.094 0.242 0.000 1.034 226 V CA -0.812 61.594 62.300 0.176 0.000 0.893 226 V CB 1.597 33.472 31.823 0.087 0.000 0.982 226 V HN 0.615 nan 8.190 nan 0.000 0.452 227 D N 2.444 122.947 120.400 0.171 0.000 2.462 227 D HA 0.214 4.855 4.640 0.003 0.000 0.245 227 D C -0.417 175.924 176.300 0.069 0.000 1.122 227 D CA -0.311 53.767 54.000 0.131 0.000 0.864 227 D CB 0.912 41.797 40.800 0.141 0.000 1.098 227 D HN 0.495 nan 8.370 nan 0.000 0.541 228 D N 3.195 123.620 120.400 0.042 0.000 2.417 228 D HA 0.008 4.650 4.640 0.003 0.000 0.250 228 D C -1.409 174.905 176.300 0.022 0.000 1.166 228 D CA -1.514 52.502 54.000 0.025 0.000 0.881 228 D CB 1.574 42.381 40.800 0.011 0.000 1.164 228 D HN 0.128 nan 8.370 nan 0.000 0.467 229 P HA -0.092 nan 4.420 nan 0.000 0.219 229 P C 1.501 178.808 177.300 0.013 0.000 1.150 229 P CA 0.382 63.493 63.100 0.018 0.000 0.814 229 P CB 0.431 32.141 31.700 0.016 0.000 0.787 230 V N 0.110 120.030 119.914 0.009 0.000 2.379 230 V HA -0.104 4.017 4.120 0.003 0.000 0.243 230 V C 2.582 178.679 176.094 0.006 0.000 1.035 230 V CA 2.487 64.791 62.300 0.006 0.000 1.035 230 V CB -1.741 30.084 31.823 0.003 0.000 0.673 230 V HN 0.269 nan 8.190 nan 0.000 0.457 231 T N -3.033 111.524 114.554 0.004 0.000 3.037 231 T HA 0.283 4.634 4.350 0.003 0.000 0.251 231 T C 1.680 176.381 174.700 0.002 0.000 1.079 231 T CA 1.085 63.186 62.100 0.002 0.000 1.067 231 T CB 0.690 69.556 68.868 -0.003 0.000 0.948 231 T HN 0.926 nan 8.240 nan 0.000 0.496 232 G N 2.104 110.907 108.800 0.005 0.000 2.189 232 G HA2 -0.275 3.686 3.960 0.003 0.000 0.267 232 G HA3 -0.275 3.686 3.960 0.003 0.000 0.267 232 G C 0.308 175.201 174.900 -0.011 0.000 0.975 232 G CA 0.026 45.129 45.100 0.004 0.000 0.644 232 G HN 0.631 nan 8.290 nan 0.000 0.537 233 R N 0.682 121.172 120.500 -0.018 0.000 2.623 233 R HA 0.262 4.603 4.340 0.003 0.000 0.271 233 R C 0.488 176.757 176.300 -0.052 0.000 1.043 233 R CA 0.359 56.434 56.100 -0.042 0.000 1.083 233 R CB 0.276 30.554 30.300 -0.037 0.000 0.974 233 R HN 0.592 nan 8.270 nan 0.000 0.436 234 Q N 1.032 120.760 119.800 -0.120 0.000 2.307 234 Q HA 0.360 4.701 4.340 0.003 0.000 0.262 234 Q C -0.466 175.447 176.000 -0.145 0.000 0.961 234 Q CA -0.456 55.219 55.803 -0.213 0.000 0.882 234 Q CB 2.090 30.479 28.738 -0.582 0.000 1.264 234 Q HN 0.765 nan 8.270 nan 0.000 0.446 235 S N 0.179 115.885 115.700 0.010 0.000 2.638 235 S HA 0.706 5.177 4.470 0.003 0.000 0.274 235 S C -1.376 173.297 174.600 0.122 0.000 1.157 235 S CA -0.847 57.374 58.200 0.036 0.000 0.826 235 S CB 1.828 65.028 63.200 -0.002 0.000 1.139 235 S HN 0.374 nan 8.310 nan 0.000 0.474 236 V N 1.269 121.200 119.914 0.028 0.000 2.588 236 V HA 0.769 4.890 4.120 0.003 0.000 0.304 236 V C -1.381 174.665 176.094 -0.081 0.000 1.042 236 V CA -0.489 61.741 62.300 -0.116 0.000 0.877 236 V CB 1.465 33.160 31.823 -0.214 0.000 0.996 236 V HN 0.938 nan 8.190 nan 0.000 0.425 237 V N 7.021 126.853 119.914 -0.137 0.000 2.555 237 V HA 0.697 4.818 4.120 0.003 0.000 0.302 237 V C -0.194 175.842 176.094 -0.097 0.000 1.038 237 V CA -0.421 61.836 62.300 -0.072 0.000 0.887 237 V CB 1.829 33.621 31.823 -0.051 0.000 0.991 237 V HN 0.920 nan 8.190 nan 0.000 0.434 238 V N 2.781 122.666 119.914 -0.048 0.000 2.864 238 V HA 0.771 4.893 4.120 0.003 0.000 0.314 238 V C -2.861 173.222 176.094 -0.019 0.000 1.073 238 V CA -2.948 59.319 62.300 -0.056 0.000 0.956 238 V CB 1.953 33.728 31.823 -0.080 0.000 1.023 238 V HN 0.658 nan 8.190 nan 0.000 0.435 239 P HA 0.190 nan 4.420 nan 0.000 0.271 239 P C -1.090 176.226 177.300 0.025 0.000 1.216 239 P CA 0.106 63.211 63.100 0.007 0.000 0.776 239 P CB 0.092 31.785 31.700 -0.011 0.000 0.881 240 Y N 2.433 122.708 120.300 -0.042 0.000 2.511 240 Y HA 0.106 4.658 4.550 0.004 0.000 0.332 240 Y C 0.187 176.067 175.900 -0.033 0.000 1.177 240 Y CA 0.490 58.570 58.100 -0.033 0.000 1.422 240 Y CB 0.447 38.879 38.460 -0.046 0.000 1.271 240 Y HN 0.369 nan 8.280 nan 0.000 0.550 241 E N 8.303 127.995 120.200 -0.847 0.000 2.210 241 E HA 0.320 4.672 4.350 0.003 0.000 0.266 241 E C -2.598 173.415 176.600 -0.978 0.000 0.883 241 E CA -2.404 53.605 56.400 -0.652 0.000 0.761 241 E CB 1.550 31.047 29.700 -0.338 0.000 1.156 241 E HN 0.465 nan 8.360 nan 0.000 0.412 242 P HA 0.160 nan 4.420 nan 0.000 0.272 242 P C -2.499 174.700 177.300 -0.169 0.000 1.230 242 P CA -1.393 61.552 63.100 -0.259 0.000 0.788 242 P CB -0.297 31.396 31.700 -0.012 0.000 0.949 243 P HA 0.117 nan 4.420 nan 0.000 0.272 243 P C -0.287 176.986 177.300 -0.045 0.000 1.230 243 P CA -0.157 62.912 63.100 -0.053 0.000 0.788 243 P CB 0.169 31.851 31.700 -0.030 0.000 0.949 244 Q N 1.232 121.009 119.800 -0.038 0.000 2.348 244 Q HA -0.025 4.316 4.340 0.003 0.000 0.331 244 Q C -0.659 175.326 176.000 -0.025 0.000 1.099 244 Q CA 0.569 56.354 55.803 -0.029 0.000 1.021 244 Q CB -0.304 28.421 28.738 -0.020 0.000 1.166 244 Q HN 0.187 nan 8.270 nan 0.000 0.393 245 V N 4.818 124.720 119.914 -0.021 0.000 2.703 245 V HA 0.007 4.129 4.120 0.003 0.000 0.300 245 V C 1.639 177.721 176.094 -0.021 0.000 1.063 245 V CA 1.826 64.115 62.300 -0.017 0.000 1.240 245 V CB -0.864 30.951 31.823 -0.014 0.000 0.845 245 V HN 1.073 nan 8.190 nan 0.000 0.476 246 G N 3.422 112.207 108.800 -0.025 0.000 2.162 246 G HA2 -0.246 3.716 3.960 0.003 0.000 0.260 246 G HA3 -0.246 3.716 3.960 0.003 0.000 0.260 246 G C 0.291 175.165 174.900 -0.044 0.000 0.976 246 G CA 0.543 45.625 45.100 -0.031 0.000 0.655 246 G HN 1.294 nan 8.290 nan 0.000 0.533 247 T N -3.260 111.264 114.554 -0.049 0.000 2.936 247 T HA 0.732 5.084 4.350 0.003 0.000 0.282 247 T C 0.860 175.483 174.700 -0.129 0.000 1.003 247 T CA 0.335 62.395 62.100 -0.068 0.000 1.005 247 T CB 2.544 71.393 68.868 -0.032 0.000 1.097 247 T HN 0.176 nan 8.240 nan 0.000 0.532 248 E N -0.587 119.472 120.200 -0.234 0.000 2.162 248 E HA 0.200 4.551 4.350 0.003 0.000 0.193 248 E C -0.622 175.630 176.600 -0.579 0.000 0.953 248 E CA 0.110 56.191 56.400 -0.531 0.000 0.849 248 E CB 0.281 29.429 29.700 -0.921 0.000 0.810 248 E HN 0.610 nan 8.360 nan 0.000 0.470 249 F N 0.183 120.117 119.950 -0.026 0.000 2.522 249 F HA 0.375 4.902 4.527 0.001 0.000 0.324 249 F C -0.192 175.577 175.800 -0.051 0.000 1.077 249 F CA -0.921 57.054 58.000 -0.041 0.000 0.944 249 F CB 2.096 41.056 39.000 -0.066 0.000 1.175 249 F HN -0.353 nan 8.300 nan 0.000 0.468 250 T N 1.443 116.091 114.554 0.156 0.000 2.744 250 T HA 0.357 4.709 4.350 0.003 0.000 0.291 250 T C -0.089 174.609 174.700 -0.002 0.000 0.957 250 T CA -0.432 61.680 62.100 0.021 0.000 1.002 250 T CB 0.619 69.459 68.868 -0.047 0.000 0.919 250 T HN 0.483 nan 8.240 nan 0.000 0.468 251 T N 4.543 119.066 114.554 -0.052 0.000 2.845 251 T HA 0.545 4.896 4.350 0.003 0.000 0.288 251 T C 0.145 174.753 174.700 -0.154 0.000 0.980 251 T CA -0.415 61.621 62.100 -0.107 0.000 1.071 251 T CB 0.408 69.217 68.868 -0.099 0.000 0.941 251 T HN 0.414 nan 8.240 nan 0.000 0.487 252 I N 3.482 123.926 120.570 -0.210 0.000 2.436 252 I HA 0.346 4.517 4.170 0.003 0.000 0.289 252 I C -0.528 175.326 176.117 -0.438 0.000 1.010 252 I CA -0.819 60.271 61.300 -0.350 0.000 1.098 252 I CB 1.680 39.421 38.000 -0.432 0.000 1.266 252 I HN 0.345 nan 8.210 nan 0.000 0.434 253 L N 7.078 128.054 121.223 -0.412 0.000 2.270 253 L HA 0.385 4.727 4.340 0.003 0.000 0.286 253 L C -0.852 175.796 176.870 -0.370 0.000 1.059 253 L CA -0.519 54.134 54.840 -0.311 0.000 0.839 253 L CB -0.148 41.800 42.059 -0.185 0.000 1.221 253 L HN 0.436 nan 8.230 nan 0.000 0.431 254 Y N 1.892 122.122 120.300 -0.117 0.000 2.335 254 Y HA 0.318 4.870 4.550 0.003 0.000 0.323 254 Y C 0.401 176.194 175.900 -0.178 0.000 1.224 254 Y CA -0.590 57.398 58.100 -0.188 0.000 1.241 254 Y CB 1.156 39.458 38.460 -0.263 0.000 1.235 254 Y HN 0.485 nan 8.280 nan 0.000 0.492 255 N N 1.547 120.203 118.700 -0.073 0.000 2.399 255 N HA 0.382 5.124 4.740 0.003 0.000 0.284 255 N C -1.873 173.505 175.510 -0.221 0.000 1.025 255 N CA -0.585 52.416 53.050 -0.081 0.000 0.885 255 N CB 1.236 39.678 38.487 -0.075 0.000 1.339 255 N HN 0.304 nan 8.380 nan 0.000 0.487 256 F N 2.112 122.063 119.950 0.002 0.000 2.410 256 F HA 0.339 4.866 4.527 0.001 0.000 0.349 256 F C 1.202 176.947 175.800 -0.092 0.000 1.117 256 F CA -0.693 57.294 58.000 -0.022 0.000 1.104 256 F CB 1.213 40.210 39.000 -0.004 0.000 1.122 256 F HN 0.358 nan 8.300 nan 0.000 0.483 257 M N 2.258 121.885 119.600 0.044 0.000 2.356 257 M HA 0.218 4.700 4.480 0.003 0.000 0.262 257 M C -0.630 175.564 176.300 -0.176 0.000 1.097 257 M CA 0.212 55.453 55.300 -0.099 0.000 0.991 257 M CB -0.484 32.070 32.600 -0.077 0.000 1.450 257 M HN 0.413 nan 8.290 nan 0.000 0.495 258 C N 0.771 120.034 119.300 -0.062 0.000 2.898 258 C HA 0.532 4.994 4.460 0.003 0.000 0.304 258 C C 0.242 175.253 174.990 0.034 0.000 1.237 258 C CA -1.221 57.764 59.018 -0.054 0.000 1.529 258 C CB 2.108 29.901 27.740 0.088 0.000 2.021 258 C HN 0.378 nan 8.230 nan 0.000 0.474 259 N N 0.948 119.699 118.700 0.085 0.000 2.503 259 N HA 0.150 4.891 4.740 0.003 0.000 0.267 259 N C 0.993 176.552 175.510 0.082 0.000 1.214 259 N CA 0.009 53.112 53.050 0.089 0.000 0.959 259 N CB 1.095 39.654 38.487 0.119 0.000 1.142 259 N HN 0.659 nan 8.380 nan 0.000 0.455 260 S N 0.530 116.262 115.700 0.054 0.000 2.387 260 S HA -0.185 4.286 4.470 0.003 0.000 0.230 260 S C 1.928 176.561 174.600 0.055 0.000 1.035 260 S CA 1.646 59.875 58.200 0.047 0.000 1.014 260 S CB -0.276 62.942 63.200 0.030 0.000 0.836 260 S HN 0.778 nan 8.310 nan 0.000 0.466 261 S N 0.453 116.191 115.700 0.063 0.000 2.469 261 S HA -0.096 4.376 4.470 0.003 0.000 0.238 261 S C 1.796 176.432 174.600 0.060 0.000 0.998 261 S CA 0.913 59.147 58.200 0.057 0.000 0.957 261 S CB -1.019 62.218 63.200 0.063 0.000 0.764 261 S HN 0.592 nan 8.310 nan 0.000 0.514 262 C N 0.694 120.047 119.300 0.088 0.000 2.448 262 C HA 0.371 4.833 4.460 0.003 0.000 0.280 262 C C 1.088 176.112 174.990 0.056 0.000 1.398 262 C CA -0.050 59.026 59.018 0.096 0.000 1.774 262 C CB -1.013 26.834 27.740 0.179 0.000 1.888 262 C HN 0.543 nan 8.230 nan 0.000 0.519 263 V N 0.635 120.571 119.914 0.037 0.000 2.482 263 V HA 0.698 4.820 4.120 0.003 0.000 0.295 263 V C 0.294 176.350 176.094 -0.062 0.000 1.026 263 V CA 0.085 62.377 62.300 -0.013 0.000 0.856 263 V CB 1.030 32.855 31.823 0.003 0.000 1.001 263 V HN 0.325 nan 8.190 nan 0.000 0.424 269 R N 3.262 123.747 120.500 -0.024 0.000 2.272 269 R HA 0.404 4.746 4.340 0.003 0.000 0.323 269 R C -2.436 173.915 176.300 0.085 0.000 1.002 269 R CA -1.722 54.346 56.100 -0.055 0.000 0.900 269 R CB 1.960 32.048 30.300 -0.352 0.000 1.151 269 R HN 0.511 nan 8.270 nan 0.000 0.507 270 P HA 0.034 nan 4.420 nan 0.000 0.266 270 P C -0.376 177.015 177.300 0.151 0.000 1.195 270 P CA 0.358 63.511 63.100 0.087 0.000 0.768 270 P CB 0.774 32.509 31.700 0.058 0.000 0.838 271 I N 2.595 123.196 120.570 0.051 0.000 2.474 271 I HA 0.279 4.451 4.170 0.003 0.000 0.294 271 I C -0.066 175.989 176.117 -0.104 0.000 1.005 271 I CA -1.124 60.161 61.300 -0.025 0.000 1.113 271 I CB 1.827 39.765 38.000 -0.103 0.000 1.289 271 I HN 0.151 nan 8.210 nan 0.000 0.436 272 L N 7.526 128.678 121.223 -0.118 0.000 2.289 272 L HA 0.503 4.845 4.340 0.003 0.000 0.285 272 L C -0.676 176.036 176.870 -0.264 0.000 1.049 272 L CA -0.206 54.533 54.840 -0.169 0.000 0.804 272 L CB 0.882 42.882 42.059 -0.098 0.000 1.195 272 L HN 0.305 nan 8.230 nan 0.000 0.428 273 I N 6.809 127.098 120.570 -0.468 0.000 2.312 273 I HA 0.290 4.461 4.170 0.003 0.000 0.290 273 I C -0.031 175.816 176.117 -0.451 0.000 1.008 273 I CA -0.272 60.696 61.300 -0.553 0.000 1.226 273 I CB 0.922 38.347 38.000 -0.958 0.000 1.371 273 I HN 0.512 nan 8.210 nan 0.000 0.468 274 I N 6.677 127.113 120.570 -0.223 0.000 2.315 274 I HA 0.316 4.487 4.170 0.003 0.000 0.291 274 I C -0.120 175.988 176.117 -0.015 0.000 1.006 274 I CA -0.420 60.828 61.300 -0.085 0.000 1.265 274 I CB 1.194 39.165 38.000 -0.048 0.000 1.387 274 I HN 0.243 nan 8.210 nan 0.000 0.475 275 I N 6.003 126.632 120.570 0.099 0.000 2.362 275 I HA 0.312 4.484 4.170 0.003 0.000 0.289 275 I C 0.290 176.567 176.117 0.268 0.000 0.994 275 I CA -0.343 61.086 61.300 0.215 0.000 1.158 275 I CB 1.438 39.647 38.000 0.349 0.000 1.315 275 I HN 0.527 nan 8.210 nan 0.000 0.451 276 T N 4.072 118.710 114.554 0.140 0.000 2.841 276 T HA 0.627 4.979 4.350 0.003 0.000 0.283 276 T C -0.580 174.004 174.700 -0.194 0.000 1.000 276 T CA -0.782 61.318 62.100 -0.002 0.000 0.977 276 T CB 2.260 71.121 68.868 -0.011 0.000 0.979 276 T HN 0.297 nan 8.240 nan 0.000 0.446 277 L N 2.369 123.249 121.223 -0.572 0.000 2.265 277 L HA 0.558 4.899 4.340 0.003 0.000 0.288 277 L C -0.408 176.284 176.870 -0.297 0.000 1.058 277 L CA 0.127 54.608 54.840 -0.600 0.000 0.809 277 L CB 0.325 41.701 42.059 -1.140 0.000 1.179 277 L HN 0.792 nan 8.230 nan 0.000 0.429 278 E N 5.358 125.447 120.200 -0.185 0.000 2.293 278 E HA 0.408 4.759 4.350 0.003 0.000 0.270 278 E C -0.832 175.714 176.600 -0.090 0.000 0.879 278 E CA -0.986 55.349 56.400 -0.108 0.000 0.756 278 E CB 1.949 31.608 29.700 -0.068 0.000 1.208 278 E HN 0.501 nan 8.360 nan 0.000 0.428 279 M N 1.451 121.011 119.600 -0.067 0.000 2.157 279 M HA 0.148 4.630 4.480 0.003 0.000 0.304 279 M C 1.429 177.706 176.300 -0.039 0.000 1.171 279 M CA 0.113 55.381 55.300 -0.053 0.000 1.157 279 M CB 0.265 32.843 32.600 -0.036 0.000 1.403 279 M HN 0.514 nan 8.290 nan 0.000 0.473 280 R N 1.662 122.144 120.500 -0.031 0.000 2.127 280 R HA -0.182 4.159 4.340 0.003 0.000 0.238 280 R C 1.222 177.510 176.300 -0.019 0.000 1.134 280 R CA 2.224 58.311 56.100 -0.022 0.000 0.975 280 R CB -0.483 29.807 30.300 -0.017 0.000 0.865 280 R HN 0.756 nan 8.270 nan 0.000 0.447 281 D N -1.862 118.527 120.400 -0.019 0.000 2.349 281 D HA 0.078 4.719 4.640 0.003 0.000 0.224 281 D C 1.125 177.414 176.300 -0.019 0.000 1.029 281 D CA 0.905 54.895 54.000 -0.017 0.000 0.879 281 D CB -0.064 40.727 40.800 -0.015 0.000 0.906 281 D HN 0.378 nan 8.370 nan 0.000 0.528 282 G N 0.077 108.863 108.800 -0.023 0.000 2.234 282 G HA2 -0.325 3.637 3.960 0.003 0.000 0.235 282 G HA3 -0.325 3.637 3.960 0.003 0.000 0.235 282 G C 0.162 175.044 174.900 -0.029 0.000 0.997 282 G CA 0.146 45.231 45.100 -0.025 0.000 0.623 282 G HN 0.605 nan 8.290 nan 0.000 0.514 283 Q N 0.935 120.718 119.800 -0.028 0.000 2.286 283 Q HA 0.381 4.723 4.340 0.003 0.000 0.290 283 Q C 0.442 176.426 176.000 -0.027 0.000 1.049 283 Q CA -0.027 55.760 55.803 -0.027 0.000 0.923 283 Q CB 0.619 29.346 28.738 -0.018 0.000 1.183 283 Q HN 0.293 nan 8.270 nan 0.000 0.383 284 V N 7.087 126.985 119.914 -0.026 0.000 2.470 284 V HA -0.021 4.101 4.120 0.003 0.000 0.276 284 V C 1.031 177.172 176.094 0.078 0.000 1.040 284 V CA 0.283 62.579 62.300 -0.007 0.000 1.008 284 V CB 0.818 32.629 31.823 -0.021 0.000 0.990 284 V HN 0.862 nan 8.190 nan 0.000 0.477 285 L N 3.981 125.225 121.223 0.035 0.000 2.515 285 L HA 0.471 4.813 4.340 0.003 0.000 0.223 285 L C 1.022 177.895 176.870 0.006 0.000 1.079 285 L CA 0.651 55.528 54.840 0.062 0.000 0.857 285 L CB 0.366 42.405 42.059 -0.033 0.000 1.050 285 L HN 0.800 nan 8.230 nan 0.000 0.476 286 G N -0.074 108.685 108.800 -0.068 0.000 2.673 286 G HA2 0.585 4.547 3.960 0.003 0.000 0.292 286 G HA3 0.585 4.547 3.960 0.003 0.000 0.292 286 G C -1.805 173.138 174.900 0.071 0.000 1.450 286 G CA -0.501 44.559 45.100 -0.066 0.000 0.837 286 G HN -0.090 nan 8.290 nan 0.000 0.505 287 R N 0.459 121.177 120.500 0.363 0.000 2.566 287 R HA 0.660 5.001 4.340 0.003 0.000 0.271 287 R C -1.021 175.504 176.300 0.375 0.000 1.071 287 R CA -0.791 55.526 56.100 0.361 0.000 0.915 287 R CB 1.513 31.954 30.300 0.234 0.000 1.228 287 R HN 0.548 nan 8.270 nan 0.000 0.449 288 R N 0.857 121.568 120.500 0.351 0.000 2.869 288 R HA 0.594 4.935 4.340 0.003 0.000 0.263 288 R C -1.163 175.251 176.300 0.190 0.000 1.066 288 R CA -0.807 55.421 56.100 0.213 0.000 0.960 288 R CB 1.994 32.357 30.300 0.106 0.000 1.221 288 R HN 0.885 nan 8.270 nan 0.000 0.474 289 S N -0.439 115.367 115.700 0.177 0.000 2.596 289 S HA 0.835 5.306 4.470 0.003 0.000 0.270 289 S C -1.104 173.639 174.600 0.238 0.000 1.155 289 S CA -0.940 57.328 58.200 0.113 0.000 0.827 289 S CB 1.755 64.968 63.200 0.020 0.000 1.130 289 S HN 0.504 nan 8.310 nan 0.000 0.467 290 F N -1.193 118.826 119.950 0.114 0.000 2.654 290 F HA 0.757 5.288 4.527 0.006 0.000 0.308 290 F C -0.738 175.076 175.800 0.023 0.000 1.108 290 F CA -1.004 57.071 58.000 0.124 0.000 0.957 290 F CB 1.222 40.384 39.000 0.269 0.000 1.309 290 F HN 0.804 nan 8.300 nan 0.000 0.446 291 E N 1.128 121.390 120.200 0.103 0.000 2.289 291 E HA 0.557 4.908 4.350 0.003 0.000 0.278 291 E C -0.398 176.199 176.600 -0.006 0.000 1.032 291 E CA -0.548 55.828 56.400 -0.042 0.000 0.854 291 E CB 1.227 30.890 29.700 -0.061 0.000 1.046 291 E HN 1.020 nan 8.360 nan 0.000 0.409 292 G N 4.247 112.958 108.800 -0.148 0.000 2.415 292 G HA2 0.414 4.376 3.960 0.003 0.000 0.327 292 G HA3 0.414 4.376 3.960 0.003 0.000 0.327 292 G C -0.797 173.918 174.900 -0.308 0.000 1.182 292 G CA -0.631 44.323 45.100 -0.244 0.000 0.924 292 G HN 0.409 nan 8.290 nan 0.000 0.470 293 R N 1.992 122.297 120.500 -0.325 0.000 2.513 293 R HA 0.368 4.710 4.340 0.003 0.000 0.301 293 R C -1.125 175.107 176.300 -0.113 0.000 0.968 293 R CA -0.735 55.234 56.100 -0.219 0.000 0.872 293 R CB 2.034 32.160 30.300 -0.290 0.000 1.177 293 R HN 0.332 nan 8.270 nan 0.000 0.444 294 I N 3.685 124.217 120.570 -0.063 0.000 2.436 294 I HA 0.411 4.582 4.170 0.003 0.000 0.289 294 I C 0.429 176.576 176.117 0.051 0.000 1.010 294 I CA -0.804 60.492 61.300 -0.008 0.000 1.098 294 I CB 1.063 39.046 38.000 -0.029 0.000 1.266 294 I HN 0.763 nan 8.210 nan 0.000 0.434 295 C N 2.775 122.122 119.300 0.079 0.000 3.314 295 C HA 0.801 5.263 4.460 0.003 0.000 0.344 295 C C 0.999 176.039 174.990 0.083 0.000 1.461 295 C CA -0.421 58.646 59.018 0.082 0.000 1.249 295 C CB 1.448 29.238 27.740 0.084 0.000 1.632 295 C HN 0.823 nan 8.230 nan 0.000 0.452 296 A N -0.566 122.300 122.820 0.077 0.000 2.259 296 A HA 0.366 4.687 4.320 0.003 0.000 0.208 296 A C 0.957 178.575 177.584 0.057 0.000 1.201 296 A CA 0.852 52.933 52.037 0.073 0.000 0.824 296 A CB -1.194 17.851 19.000 0.075 0.000 0.838 296 A HN 1.996 nan 8.150 nan 0.000 0.485 297 C N -3.813 115.517 119.300 0.051 0.000 3.327 297 C HA 0.436 4.898 4.460 0.003 0.000 0.192 297 C C -1.502 173.494 174.990 0.009 0.000 1.603 297 C CA -1.259 57.773 59.018 0.024 0.000 1.222 297 C CB 0.157 27.905 27.740 0.014 0.000 1.981 297 C HN 0.259 nan 8.230 nan 0.000 0.563 298 P HA -0.042 nan 4.420 nan 0.000 0.217 298 P C 1.837 179.053 177.300 -0.139 0.000 1.150 298 P CA 2.569 65.691 63.100 0.038 0.000 0.832 298 P CB -0.040 31.746 31.700 0.144 0.000 0.787 299 G N 0.550 109.281 108.800 -0.115 0.000 2.440 299 G HA2 -0.244 3.717 3.960 0.003 0.000 0.218 299 G HA3 -0.244 3.717 3.960 0.003 0.000 0.218 299 G C 1.818 176.598 174.900 -0.199 0.000 1.154 299 G CA 0.485 45.481 45.100 -0.174 0.000 0.767 299 G HN 0.241 nan 8.290 nan 0.000 0.552 300 R N 0.183 120.601 120.500 -0.138 0.000 2.092 300 R HA -0.023 4.318 4.340 0.003 0.000 0.231 300 R C 2.207 178.412 176.300 -0.158 0.000 1.119 300 R CA 1.390 57.417 56.100 -0.122 0.000 0.970 300 R CB -0.248 30.013 30.300 -0.065 0.000 0.864 300 R HN 0.263 nan 8.270 nan 0.000 0.440 301 D N -0.006 120.286 120.400 -0.179 0.000 2.117 301 D HA -0.134 4.508 4.640 0.003 0.000 0.198 301 D C 1.838 177.897 176.300 -0.402 0.000 0.982 301 D CA 0.980 54.878 54.000 -0.169 0.000 0.828 301 D CB -0.101 40.693 40.800 -0.009 0.000 0.967 301 D HN 0.101 nan 8.370 nan 0.000 0.464 302 R N 0.805 120.781 120.500 -0.874 0.000 2.094 302 R HA -0.225 4.116 4.340 0.003 0.000 0.239 302 R C 2.340 178.411 176.300 -0.381 0.000 1.137 302 R CA 2.574 58.122 56.100 -0.920 0.000 0.943 302 R CB -0.192 29.567 30.300 -0.902 0.000 0.850 302 R HN 0.167 nan 8.270 nan 0.000 0.433 303 K N 0.180 120.404 120.400 -0.293 0.000 2.057 303 K HA -0.022 4.300 4.320 0.003 0.000 0.207 303 K C 2.129 178.613 176.600 -0.193 0.000 1.049 303 K CA 1.636 57.803 56.287 -0.199 0.000 0.931 303 K CB -1.085 31.317 32.500 -0.164 0.000 0.714 303 K HN 0.555 nan 8.250 nan 0.000 0.440 304 A N 1.802 124.507 122.820 -0.191 0.000 1.872 304 A HA -0.120 4.201 4.320 0.003 0.000 0.214 304 A C 2.132 179.594 177.584 -0.204 0.000 1.187 304 A CA 1.726 53.620 52.037 -0.238 0.000 0.614 304 A CB -0.313 18.625 19.000 -0.103 0.000 0.826 304 A HN 0.552 nan 8.150 nan 0.000 0.442 305 D N -0.087 120.288 120.400 -0.041 0.000 2.117 305 D HA -0.124 4.518 4.640 0.003 0.000 0.197 305 D C 1.921 178.253 176.300 0.052 0.000 0.987 305 D CA 1.417 55.465 54.000 0.080 0.000 0.829 305 D CB -0.379 40.496 40.800 0.125 0.000 0.961 305 D HN 0.638 nan 8.370 nan 0.000 0.460 306 E N 0.352 120.531 120.200 -0.036 0.000 2.106 306 E HA -0.138 4.213 4.350 0.003 0.000 0.192 306 E C 1.492 178.109 176.600 0.028 0.000 0.984 306 E CA 0.753 57.148 56.400 -0.008 0.000 0.806 306 E CB 0.074 29.733 29.700 -0.069 0.000 0.750 306 E HN 0.226 nan 8.360 nan 0.000 0.458 307 D N 0.127 120.475 120.400 -0.085 0.000 2.097 307 D HA -0.132 4.509 4.640 0.003 0.000 0.195 307 D C 1.781 178.048 176.300 -0.055 0.000 0.989 307 D CA 1.211 55.139 54.000 -0.121 0.000 0.827 307 D CB -0.374 40.271 40.800 -0.259 0.000 0.966 307 D HN 0.371 nan 8.370 nan 0.000 0.456 308 H N -1.456 117.643 119.070 0.048 0.000 2.387 308 H HA -0.122 4.436 4.556 0.004 0.000 0.299 308 H C 1.789 177.155 175.328 0.065 0.000 1.090 308 H CA 1.020 57.094 56.048 0.043 0.000 1.332 308 H CB -0.027 29.760 29.762 0.043 0.000 1.386 308 H HN 0.137 nan 8.280 nan 0.000 0.516 309 Y N 1.805 122.158 120.300 0.088 0.000 2.128 309 Y HA -0.235 4.318 4.550 0.004 0.000 0.284 309 Y C 2.358 178.270 175.900 0.021 0.000 1.154 309 Y CA 1.448 59.575 58.100 0.046 0.000 1.149 309 Y CB -0.044 38.436 38.460 0.033 0.000 0.976 309 Y HN -0.032 nan 8.280 nan 0.000 0.505 310 R N 0.116 120.684 120.500 0.113 0.000 2.096 310 R HA -0.176 4.166 4.340 0.003 0.000 0.235 310 R C 2.152 178.422 176.300 -0.051 0.000 1.127 310 R CA 1.607 57.718 56.100 0.019 0.000 0.968 310 R CB -0.345 29.987 30.300 0.054 0.000 0.861 310 R HN 0.494 nan 8.270 nan 0.000 0.440 311 E N 0.323 120.508 120.200 -0.024 0.000 2.086 311 E HA -0.269 4.083 4.350 0.003 0.000 0.205 311 E C 1.877 178.405 176.600 -0.120 0.000 1.027 311 E CA 1.846 58.220 56.400 -0.042 0.000 0.830 311 E CB -0.143 29.561 29.700 0.007 0.000 0.751 311 E HN 0.410 nan 8.360 nan 0.000 0.456 312 A N 0.538 123.249 122.820 -0.181 0.000 2.072 312 A HA -0.069 4.253 4.320 0.003 0.000 0.216 312 A C 1.738 179.063 177.584 -0.432 0.000 1.156 312 A CA 0.508 52.371 52.037 -0.290 0.000 0.701 312 A CB 0.067 18.902 19.000 -0.274 0.000 0.816 312 A HN 0.062 nan 8.150 nan 0.000 0.458 313 E N 0.423 120.408 120.200 -0.358 0.000 2.371 313 E HA -0.028 4.323 4.350 0.003 0.000 0.194 313 E C 0.652 177.174 176.600 -0.131 0.000 1.012 313 E CA 0.225 56.471 56.400 -0.256 0.000 0.860 313 E CB -0.172 29.407 29.700 -0.201 0.000 0.811 313 E HN 0.610 nan 8.360 nan 0.000 0.502 314 N N 0.520 119.129 118.700 -0.153 0.000 2.398 314 N HA 0.059 4.800 4.740 0.003 0.000 0.188 314 N C 1.604 177.025 175.510 -0.148 0.000 1.122 314 N CA 0.058 53.057 53.050 -0.085 0.000 0.866 314 N CB 0.438 38.895 38.487 -0.050 0.000 0.970 314 N HN 0.175 nan 8.380 nan 0.000 0.462 315 L N 0.211 121.233 121.223 -0.335 0.000 2.313 315 L HA 0.005 4.347 4.340 0.003 0.000 0.214 315 L C 0.287 176.869 176.870 -0.480 0.000 1.119 315 L CA 0.311 54.916 54.840 -0.391 0.000 0.809 315 L CB -0.333 41.454 42.059 -0.454 0.000 0.933 315 L HN 0.056 nan 8.230 nan 0.000 0.449 316 Y N -0.298 119.847 120.300 -0.258 0.000 2.757 316 Y HA -0.058 4.493 4.550 0.002 0.000 0.344 316 Y C 0.567 176.344 175.900 -0.205 0.000 1.263 316 Y CA -0.148 57.775 58.100 -0.296 0.000 1.493 316 Y CB -0.160 38.214 38.460 -0.142 0.000 1.342 316 Y HN -0.197 nan 8.280 nan 0.000 0.627 317 F N -0.424 119.624 119.950 0.164 0.000 2.403 317 F HA 0.709 5.238 4.527 0.003 0.000 0.326 317 F C 0.602 176.445 175.800 0.071 0.000 1.099 317 F CA -0.466 57.585 58.000 0.085 0.000 1.036 317 F CB 0.250 39.284 39.000 0.057 0.000 1.336 317 F HN 0.460 nan 8.300 nan 0.000 0.497 318 Q N 0.000 119.963 119.800 0.272 0.000 2.315 318 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 318 Q CA 0.000 55.886 55.803 0.139 0.000 1.022 318 Q CB 0.000 28.800 28.738 0.103 0.000 1.108 318 Q HN 0.000 nan 8.270 nan 0.000 0.481