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 1qqr_1_A DATA FIRST_RESID 151 DATA SEQUENCE IQNQAKSVDV EYTVQFTPLN PDDDFRPGLK LTKLLKTLAI GDTITSQELL DATA SEQUENCE AQAQSILNKN HPGYTIYERD SSIVTHDNDI FRTILPMDQE FTYRVKNREQ DATA SEQUENCE AYRINKKSGL NEEINNTDLI SEKYYVLKKG EKPYDPFD 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 151 I HA 0.000 nan 4.170 nan 0.000 0.288 151 I C 0.000 176.118 176.117 0.003 0.000 1.063 151 I CA 0.000 61.302 61.300 0.003 0.000 1.566 151 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 152 Q N 3.017 122.820 119.800 0.005 0.000 2.008 152 Q HA 0.204 4.545 4.340 0.001 0.000 0.196 152 Q C -0.016 175.984 176.000 0.000 0.000 0.973 152 Q CA 1.134 56.937 55.803 0.000 0.000 0.826 152 Q CB 0.197 28.933 28.738 -0.003 0.000 0.894 152 Q HN 0.586 nan 8.270 nan 0.000 0.439 153 N N 1.726 120.430 118.700 0.006 0.000 2.800 153 N HA 0.086 4.827 4.740 0.001 0.000 0.240 153 N C -1.218 174.303 175.510 0.018 0.000 1.096 153 N CA -0.117 52.937 53.050 0.007 0.000 0.877 153 N CB 1.070 39.558 38.487 0.001 0.000 1.138 153 N HN 0.212 nan 8.380 nan 0.000 0.509 154 Q N 1.262 121.070 119.800 0.013 0.000 2.286 154 Q HA 0.168 4.509 4.340 0.001 0.000 0.290 154 Q C 0.004 176.018 176.000 0.022 0.000 1.049 154 Q CA -0.252 55.561 55.803 0.015 0.000 0.923 154 Q CB 0.612 29.355 28.738 0.008 0.000 1.183 154 Q HN 0.612 nan 8.270 nan 0.000 0.383 155 A N 4.407 127.245 122.820 0.029 0.000 2.587 155 A HA -0.076 4.245 4.320 0.001 0.000 0.233 155 A C 0.271 177.872 177.584 0.028 0.000 1.049 155 A CA 0.482 52.541 52.037 0.037 0.000 0.754 155 A CB 0.268 19.293 19.000 0.042 0.000 0.977 155 A HN 0.943 nan 8.150 nan 0.000 0.509 156 K N 0.504 120.921 120.400 0.030 0.000 2.379 156 K HA 0.224 4.544 4.320 0.001 0.000 0.194 156 K C 0.179 176.794 176.600 0.025 0.000 1.031 156 K CA 0.745 57.046 56.287 0.024 0.000 1.037 156 K CB 0.292 32.806 32.500 0.022 0.000 0.824 156 K HN 0.479 nan 8.250 nan 0.000 0.516 157 S N -0.300 115.419 115.700 0.032 0.000 2.578 157 S HA 0.394 4.864 4.470 0.001 0.000 0.272 157 S C -1.901 172.727 174.600 0.046 0.000 1.145 157 S CA -0.783 57.438 58.200 0.035 0.000 0.835 157 S CB 1.873 65.093 63.200 0.033 0.000 1.104 157 S HN -0.158 nan 8.310 nan 0.000 0.458 158 V N 3.248 123.194 119.914 0.054 0.000 2.488 158 V HA 0.382 4.502 4.120 0.001 0.000 0.293 158 V C -1.261 174.877 176.094 0.074 0.000 1.027 158 V CA -0.872 61.471 62.300 0.073 0.000 0.862 158 V CB 1.887 33.767 31.823 0.095 0.000 1.008 158 V HN 0.835 nan 8.190 nan 0.000 0.428 159 D N 3.593 124.034 120.400 0.067 0.000 2.343 159 D HA 0.247 4.888 4.640 0.001 0.000 0.255 159 D C -0.095 176.252 176.300 0.078 0.000 1.187 159 D CA 0.169 54.207 54.000 0.063 0.000 0.875 159 D CB 2.005 42.834 40.800 0.050 0.000 1.136 159 D HN 0.250 nan 8.370 nan 0.000 0.469 160 V N 3.841 123.808 119.914 0.088 0.000 2.334 160 V HA 0.134 4.254 4.120 0.001 0.000 0.267 160 V C 0.655 176.809 176.094 0.099 0.000 1.040 160 V CA -0.470 61.894 62.300 0.108 0.000 0.866 160 V CB 0.686 32.590 31.823 0.135 0.000 1.019 160 V HN 0.343 nan 8.190 nan 0.000 0.468 161 E N 3.071 123.324 120.200 0.088 0.000 2.248 161 E HA 0.517 4.867 4.350 0.001 0.000 0.272 161 E C -1.502 175.186 176.600 0.147 0.000 1.008 161 E CA -0.654 55.803 56.400 0.094 0.000 0.856 161 E CB 2.167 31.895 29.700 0.046 0.000 1.120 161 E HN 0.625 nan 8.360 nan 0.000 0.397 162 Y N 0.712 121.010 120.300 -0.004 0.000 2.442 162 Y HA 0.392 4.942 4.550 0.001 0.000 0.344 162 Y C -0.955 174.933 175.900 -0.020 0.000 0.976 162 Y CA -0.420 57.674 58.100 -0.009 0.000 1.040 162 Y CB 2.181 40.651 38.460 0.017 0.000 1.228 162 Y HN 0.441 nan 8.280 nan 0.000 0.451 163 T N 5.649 119.826 114.554 -0.628 0.000 2.916 163 T HA 0.657 5.008 4.350 0.001 0.000 0.298 163 T C -2.247 171.994 174.700 -0.765 0.000 1.031 163 T CA -0.556 61.235 62.100 -0.514 0.000 0.993 163 T CB 1.002 69.706 68.868 -0.274 0.000 1.045 163 T HN 0.637 nan 8.240 nan 0.000 0.454 164 V N 5.058 124.633 119.914 -0.566 0.000 2.760 164 V HA 0.716 4.837 4.120 0.001 0.000 0.309 164 V C -1.042 174.738 176.094 -0.523 0.000 1.077 164 V CA -0.579 61.389 62.300 -0.554 0.000 0.910 164 V CB 1.981 33.504 31.823 -0.500 0.000 1.008 164 V HN 1.008 nan 8.190 nan 0.000 0.424 165 Q N 4.870 124.380 119.800 -0.483 0.000 2.312 165 Q HA 0.592 4.933 4.340 0.001 0.000 0.263 165 Q C -2.059 173.705 176.000 -0.394 0.000 0.995 165 Q CA -0.565 55.034 55.803 -0.340 0.000 0.853 165 Q CB 1.905 30.525 28.738 -0.197 0.000 1.300 165 Q HN 0.698 nan 8.270 nan 0.000 0.448 166 F N 1.446 121.440 119.950 0.072 0.000 2.467 166 F HA 0.407 4.934 4.527 0.001 0.000 0.336 166 F C -0.240 175.485 175.800 -0.124 0.000 1.123 166 F CA -0.772 57.249 58.000 0.036 0.000 0.964 166 F CB 2.490 41.581 39.000 0.152 0.000 1.136 166 F HN 0.369 nan 8.300 nan 0.000 0.447 167 T N 4.957 119.503 114.554 -0.013 0.000 2.809 167 T HA 0.306 4.656 4.350 0.001 0.000 0.296 167 T C -2.728 171.901 174.700 -0.118 0.000 1.015 167 T CA -1.578 60.448 62.100 -0.123 0.000 0.954 167 T CB 1.333 70.157 68.868 -0.074 0.000 0.950 167 T HN 0.212 nan 8.240 nan 0.000 0.450 168 P HA 0.144 nan 4.420 nan 0.000 0.276 168 P C 0.735 178.009 177.300 -0.043 0.000 1.230 168 P CA -0.563 62.370 63.100 -0.278 0.000 0.776 168 P CB 0.938 32.321 31.700 -0.528 0.000 0.888 169 L N 2.177 123.403 121.223 0.005 0.000 2.042 169 L HA -0.133 4.208 4.340 0.001 0.000 0.210 169 L C 1.091 177.939 176.870 -0.037 0.000 1.076 169 L CA 2.047 56.864 54.840 -0.039 0.000 0.749 169 L CB -1.890 40.088 42.059 -0.136 0.000 0.893 169 L HN 0.613 nan 8.230 nan 0.000 0.432 170 N N -0.956 117.731 118.700 -0.021 0.000 2.238 170 N HA 0.433 5.173 4.740 0.001 0.000 0.302 170 N C -2.656 172.862 175.510 0.014 0.000 1.072 170 N CA -1.793 51.253 53.050 -0.007 0.000 0.792 170 N CB 0.432 38.914 38.487 -0.009 0.000 1.425 170 N HN -0.155 nan 8.380 nan 0.000 0.478 171 P HA -0.058 nan 4.420 nan 0.000 0.270 171 P C -1.051 176.301 177.300 0.086 0.000 1.167 171 P CA 0.737 63.861 63.100 0.040 0.000 0.759 171 P CB 0.453 32.176 31.700 0.039 0.000 0.777 172 D N 1.237 121.709 120.400 0.121 0.000 2.633 172 D HA 0.032 4.672 4.640 0.001 0.000 0.198 172 D C 0.184 176.619 176.300 0.225 0.000 1.273 172 D CA -0.400 53.727 54.000 0.211 0.000 0.830 172 D CB 1.024 42.041 40.800 0.362 0.000 1.771 172 D HN 0.076 nan 8.370 nan 0.000 0.547 173 D N 1.822 122.319 120.400 0.161 0.000 2.117 173 D HA -0.148 4.492 4.640 0.001 0.000 0.197 173 D C 1.065 177.435 176.300 0.117 0.000 0.987 173 D CA 0.864 54.938 54.000 0.123 0.000 0.829 173 D CB 0.282 41.131 40.800 0.081 0.000 0.961 173 D HN 0.545 nan 8.370 nan 0.000 0.460 174 D N 0.177 120.635 120.400 0.097 0.000 2.254 174 D HA -0.190 4.451 4.640 0.001 0.000 0.201 174 D C 0.481 176.710 176.300 -0.118 0.000 0.998 174 D CA 0.674 54.662 54.000 -0.021 0.000 0.885 174 D CB -0.308 40.457 40.800 -0.059 0.000 0.915 174 D HN 0.274 nan 8.370 nan 0.000 0.460 175 F N 1.289 121.239 119.950 -0.001 0.000 2.626 175 F HA 0.145 4.673 4.527 0.001 0.000 0.353 175 F C 1.218 177.026 175.800 0.014 0.000 1.230 175 F CA -0.506 57.477 58.000 -0.029 0.000 1.298 175 F CB -0.102 38.807 39.000 -0.151 0.000 1.670 175 F HN -0.361 nan 8.300 nan 0.000 0.633 176 R N 4.802 125.368 120.500 0.109 0.000 2.351 176 R HA 0.186 4.526 4.340 0.001 0.000 0.318 176 R C -2.154 174.195 176.300 0.081 0.000 1.055 176 R CA -1.384 54.763 56.100 0.080 0.000 0.968 176 R CB 0.305 30.630 30.300 0.042 0.000 0.974 176 R HN 0.204 nan 8.270 nan 0.000 0.439 177 P HA 0.118 nan 4.420 nan 0.000 0.272 177 P C 0.222 177.541 177.300 0.031 0.000 1.223 177 P CA 0.371 63.502 63.100 0.052 0.000 0.784 177 P CB 1.048 32.772 31.700 0.040 0.000 0.923 178 G N -0.062 108.749 108.800 0.018 0.000 2.184 178 G HA2 -0.196 3.765 3.960 0.001 0.000 0.206 178 G HA3 -0.196 3.765 3.960 0.001 0.000 0.206 178 G C -0.210 174.691 174.900 0.002 0.000 0.995 178 G CA -0.140 44.963 45.100 0.005 0.000 0.651 178 G HN 0.654 nan 8.290 nan 0.000 0.511 179 L N 1.386 122.617 121.223 0.013 0.000 2.540 179 L HA 0.565 4.905 4.340 0.001 0.000 0.276 179 L C 0.501 177.362 176.870 -0.015 0.000 1.212 179 L CA 0.866 55.711 54.840 0.009 0.000 0.893 179 L CB 0.579 42.658 42.059 0.034 0.000 1.138 179 L HN 0.227 nan 8.230 nan 0.000 0.491 180 K N 6.576 126.965 120.400 -0.018 0.000 2.723 180 K HA 0.476 4.797 4.320 0.001 0.000 0.229 180 K C -1.919 174.666 176.600 -0.026 0.000 1.022 180 K CA -0.442 55.827 56.287 -0.030 0.000 1.045 180 K CB 0.425 32.909 32.500 -0.027 0.000 1.227 180 K HN 0.736 nan 8.250 nan 0.000 0.516 181 L N 1.833 123.037 121.223 -0.032 0.000 2.469 181 L HA 0.574 4.915 4.340 0.001 0.000 0.256 181 L C -0.959 175.893 176.870 -0.030 0.000 1.006 181 L CA -0.580 54.248 54.840 -0.021 0.000 0.832 181 L CB 2.744 44.800 42.059 -0.005 0.000 1.421 181 L HN 0.716 nan 8.230 nan 0.000 0.410 182 T N -0.951 113.596 114.554 -0.012 0.000 2.896 182 T HA 0.524 4.874 4.350 0.001 0.000 0.297 182 T C -1.114 173.608 174.700 0.037 0.000 1.108 182 T CA -0.836 61.261 62.100 -0.003 0.000 1.004 182 T CB 2.370 71.232 68.868 -0.011 0.000 1.159 182 T HN 0.593 nan 8.240 nan 0.000 0.499 183 K N 1.755 122.203 120.400 0.081 0.000 2.378 183 K HA 0.593 4.913 4.320 0.001 0.000 0.252 183 K C -1.282 175.379 176.600 0.102 0.000 0.931 183 K CA -1.108 55.236 56.287 0.094 0.000 0.794 183 K CB 2.119 34.699 32.500 0.134 0.000 1.181 183 K HN 0.661 nan 8.250 nan 0.000 0.425 184 L N 5.239 126.504 121.223 0.069 0.000 2.361 184 L HA 0.109 4.450 4.340 0.001 0.000 0.278 184 L C 0.292 177.199 176.870 0.062 0.000 1.113 184 L CA -0.174 54.704 54.840 0.064 0.000 0.849 184 L CB 0.669 42.755 42.059 0.045 0.000 1.155 184 L HN 0.862 nan 8.230 nan 0.000 0.452 185 L N 4.895 126.159 121.223 0.068 0.000 2.071 185 L HA 0.216 4.556 4.340 0.001 0.000 0.201 185 L C 0.563 177.452 176.870 0.031 0.000 1.076 185 L CA 1.305 56.167 54.840 0.037 0.000 0.755 185 L CB -0.436 41.641 42.059 0.031 0.000 0.915 185 L HN 0.848 nan 8.230 nan 0.000 0.445 186 K N -3.456 116.970 120.400 0.044 0.000 2.711 186 K HA 0.318 4.639 4.320 0.001 0.000 0.294 186 K C -1.244 175.384 176.600 0.048 0.000 1.037 186 K CA -0.691 55.619 56.287 0.039 0.000 0.858 186 K CB 0.520 33.038 32.500 0.031 0.000 1.521 186 K HN -0.291 nan 8.250 nan 0.000 0.386 187 T N 1.850 116.428 114.554 0.040 0.000 2.758 187 T HA 0.505 4.855 4.350 0.001 0.000 0.285 187 T C -0.211 174.512 174.700 0.039 0.000 0.981 187 T CA -0.634 61.491 62.100 0.042 0.000 0.965 187 T CB 0.247 69.136 68.868 0.034 0.000 0.927 187 T HN 0.333 nan 8.240 nan 0.000 0.448 188 L N 1.565 122.815 121.223 0.046 0.000 2.235 188 L HA 0.930 5.270 4.340 0.001 0.000 0.260 188 L C 0.133 177.021 176.870 0.030 0.000 1.025 188 L CA -1.489 53.373 54.840 0.036 0.000 0.836 188 L CB 1.466 43.551 42.059 0.043 0.000 1.395 188 L HN 0.629 nan 8.230 nan 0.000 0.443 189 A N 0.161 122.991 122.820 0.017 0.000 2.330 189 A HA 0.673 4.993 4.320 0.001 0.000 0.329 189 A C -0.705 176.877 177.584 -0.002 0.000 1.135 189 A CA -0.617 51.426 52.037 0.010 0.000 0.817 189 A CB 0.873 19.876 19.000 0.005 0.000 1.269 189 A HN 0.420 nan 8.150 nan 0.000 0.469 190 I N 1.272 121.840 120.570 -0.004 0.000 2.826 190 I HA 0.261 4.432 4.170 0.001 0.000 0.295 190 I C 1.563 177.656 176.117 -0.039 0.000 1.213 190 I CA 2.524 63.811 61.300 -0.021 0.000 1.436 190 I CB 0.233 38.224 38.000 -0.014 0.000 1.348 190 I HN 1.218 nan 8.210 nan 0.000 0.570 191 G N 3.807 112.564 108.800 -0.072 0.000 2.268 191 G HA2 -0.243 3.717 3.960 0.001 0.000 0.240 191 G HA3 -0.243 3.717 3.960 0.001 0.000 0.240 191 G C 0.260 175.114 174.900 -0.078 0.000 1.010 191 G CA 0.009 45.064 45.100 -0.074 0.000 0.618 191 G HN 0.566 nan 8.290 nan 0.000 0.516 192 D N 1.555 121.917 120.400 -0.064 0.000 2.378 192 D HA 0.511 5.151 4.640 0.001 0.000 0.238 192 D C 1.111 177.362 176.300 -0.082 0.000 1.180 192 D CA 1.334 55.305 54.000 -0.048 0.000 0.895 192 D CB 0.938 41.726 40.800 -0.019 0.000 1.192 192 D HN 0.602 nan 8.370 nan 0.000 0.438 193 T N -1.895 112.633 114.554 -0.043 0.000 2.924 193 T HA 0.789 5.140 4.350 0.001 0.000 0.291 193 T C -0.120 174.600 174.700 0.034 0.000 1.045 193 T CA -0.892 61.187 62.100 -0.035 0.000 1.015 193 T CB 0.953 69.813 68.868 -0.013 0.000 1.103 193 T HN 0.254 nan 8.240 nan 0.000 0.496 194 I N 1.889 122.521 120.570 0.103 0.000 2.569 194 I HA 0.442 4.613 4.170 0.001 0.000 0.290 194 I C 0.207 176.436 176.117 0.185 0.000 1.088 194 I CA -0.899 60.492 61.300 0.152 0.000 1.047 194 I CB 2.696 40.842 38.000 0.243 0.000 1.237 194 I HN 0.989 nan 8.210 nan 0.000 0.421 195 T N 0.002 114.615 114.554 0.099 0.000 2.952 195 T HA 0.264 4.615 4.350 0.001 0.000 0.286 195 T C 1.116 175.763 174.700 -0.089 0.000 1.024 195 T CA -0.292 61.831 62.100 0.037 0.000 1.029 195 T CB 1.709 70.565 68.868 -0.019 0.000 1.094 195 T HN 0.646 nan 8.240 nan 0.000 0.515 196 S N 0.968 116.409 115.700 -0.433 0.000 2.399 196 S HA -0.226 4.244 4.470 0.001 0.000 0.231 196 S C 1.849 176.282 174.600 -0.278 0.000 1.022 196 S CA 0.968 58.730 58.200 -0.730 0.000 0.983 196 S CB -0.731 61.657 63.200 -1.354 0.000 0.803 196 S HN 0.733 nan 8.310 nan 0.000 0.480 197 Q N 1.484 121.172 119.800 -0.187 0.000 2.124 197 Q HA -0.017 4.323 4.340 0.001 0.000 0.202 197 Q C 2.220 178.180 176.000 -0.065 0.000 0.977 197 Q CA 1.728 57.473 55.803 -0.098 0.000 0.850 197 Q CB -0.363 28.331 28.738 -0.073 0.000 0.901 197 Q HN 0.745 nan 8.270 nan 0.000 0.429 198 E N 0.074 120.238 120.200 -0.059 0.000 2.110 198 E HA -0.149 4.201 4.350 0.001 0.000 0.193 198 E C 1.899 178.457 176.600 -0.070 0.000 0.988 198 E CA 0.858 57.228 56.400 -0.050 0.000 0.804 198 E CB -0.126 29.557 29.700 -0.029 0.000 0.745 198 E HN 0.325 nan 8.360 nan 0.000 0.458 199 L N 0.528 121.722 121.223 -0.049 0.000 2.056 199 L HA -0.162 4.179 4.340 0.001 0.000 0.207 199 L C 2.578 179.455 176.870 0.012 0.000 1.078 199 L CA 0.409 55.221 54.840 -0.047 0.000 0.749 199 L CB -0.346 41.791 42.059 0.129 0.000 0.901 199 L HN 0.182 nan 8.230 nan 0.000 0.433 200 L N 0.427 121.678 121.223 0.047 0.000 2.042 200 L HA -0.177 4.163 4.340 0.001 0.000 0.210 200 L C 2.638 179.482 176.870 -0.045 0.000 1.076 200 L CA 2.018 56.872 54.840 0.024 0.000 0.749 200 L CB -0.614 41.459 42.059 0.024 0.000 0.893 200 L HN 0.144 nan 8.230 nan 0.000 0.432 201 A N -1.290 121.502 122.820 -0.046 0.000 1.902 201 A HA -0.220 4.100 4.320 0.001 0.000 0.217 201 A C 2.233 179.786 177.584 -0.052 0.000 1.181 201 A CA 1.611 53.620 52.037 -0.046 0.000 0.623 201 A CB -0.599 18.375 19.000 -0.043 0.000 0.818 201 A HN 0.583 nan 8.150 nan 0.000 0.443 202 Q N -0.503 119.241 119.800 -0.094 0.000 2.050 202 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 202 Q C 2.477 178.474 176.000 -0.005 0.000 0.980 202 Q CA 1.811 57.539 55.803 -0.124 0.000 0.840 202 Q CB -0.757 27.753 28.738 -0.380 0.000 0.898 202 Q HN 0.632 nan 8.270 nan 0.000 0.424 203 A N 0.457 123.297 122.820 0.033 0.000 1.902 203 A HA -0.237 4.084 4.320 0.001 0.000 0.217 203 A C 2.094 179.766 177.584 0.147 0.000 1.181 203 A CA 1.856 54.003 52.037 0.185 0.000 0.623 203 A CB -0.544 18.421 19.000 -0.058 0.000 0.818 203 A HN 0.321 nan 8.150 nan 0.000 0.443 204 Q N 0.870 120.666 119.800 -0.005 0.000 2.096 204 Q HA -0.160 4.181 4.340 0.001 0.000 0.204 204 Q C 2.260 178.263 176.000 0.006 0.000 0.982 204 Q CA 2.665 58.454 55.803 -0.023 0.000 0.850 204 Q CB -0.557 28.157 28.738 -0.040 0.000 0.901 204 Q HN 0.731 nan 8.270 nan 0.000 0.422 205 S N -0.842 114.870 115.700 0.020 0.000 2.383 205 S HA -0.095 4.375 4.470 0.001 0.000 0.227 205 S C 2.018 176.648 174.600 0.050 0.000 1.026 205 S CA 1.098 59.311 58.200 0.022 0.000 0.981 205 S CB -0.514 62.693 63.200 0.012 0.000 0.818 205 S HN 0.468 nan 8.310 nan 0.000 0.472 206 I N 0.822 121.462 120.570 0.117 0.000 2.252 206 I HA -0.103 4.068 4.170 0.001 0.000 0.245 206 I C 2.504 178.698 176.117 0.127 0.000 1.102 206 I CA 0.968 62.371 61.300 0.173 0.000 1.385 206 I CB -0.372 37.819 38.000 0.319 0.000 1.064 206 I HN 0.319 nan 8.210 nan 0.000 0.414 207 L N 1.073 122.326 121.223 0.050 0.000 2.046 207 L HA -0.233 4.107 4.340 0.001 0.000 0.208 207 L C 1.939 178.750 176.870 -0.097 0.000 1.077 207 L CA 2.021 56.700 54.840 -0.268 0.000 0.747 207 L CB -0.921 40.838 42.059 -0.500 0.000 0.896 207 L HN 0.236 nan 8.230 nan 0.000 0.432 208 N N -0.848 117.828 118.700 -0.040 0.000 2.069 208 N HA -0.222 4.518 4.740 0.001 0.000 0.191 208 N C 1.674 177.166 175.510 -0.029 0.000 1.031 208 N CA 1.614 54.654 53.050 -0.016 0.000 0.852 208 N CB -0.108 38.375 38.487 -0.006 0.000 1.018 208 N HN 0.402 nan 8.380 nan 0.000 0.423 209 K N 0.679 121.060 120.400 -0.033 0.000 2.002 209 K HA -0.043 4.277 4.320 0.001 0.000 0.209 209 K C 1.445 177.973 176.600 -0.121 0.000 1.048 209 K CA 1.120 57.375 56.287 -0.053 0.000 0.930 209 K CB -0.089 32.393 32.500 -0.030 0.000 0.714 209 K HN 0.212 nan 8.250 nan 0.000 0.438 210 N N 0.432 119.019 118.700 -0.188 0.000 2.354 210 N HA -0.055 4.686 4.740 0.001 0.000 0.179 210 N C -0.026 175.016 175.510 -0.780 0.000 1.021 210 N CA 1.008 53.780 53.050 -0.463 0.000 0.887 210 N CB 0.171 38.346 38.487 -0.522 0.000 0.974 210 N HN 0.338 nan 8.380 nan 0.000 0.437 211 H N -0.316 118.653 119.070 -0.168 0.000 2.429 211 H HA 0.241 4.798 4.556 0.001 0.000 0.231 211 H C -2.451 172.896 175.328 0.032 0.000 1.416 211 H CA -1.432 54.522 56.048 -0.156 0.000 1.443 211 H CB 1.070 30.621 29.762 -0.353 0.000 1.591 211 H HN 0.072 nan 8.280 nan 0.000 0.507 212 P HA 0.041 nan 4.420 nan 0.000 0.265 212 P C 1.098 178.494 177.300 0.161 0.000 1.193 212 P CA 1.243 64.398 63.100 0.092 0.000 0.765 212 P CB 1.373 33.095 31.700 0.036 0.000 0.823 213 G N 1.413 110.276 108.800 0.106 0.000 2.213 213 G HA2 -0.220 3.740 3.960 0.001 0.000 0.226 213 G HA3 -0.220 3.740 3.960 0.001 0.000 0.226 213 G C -0.382 174.501 174.900 -0.029 0.000 0.992 213 G CA -0.296 44.827 45.100 0.037 0.000 0.632 213 G HN 0.494 nan 8.290 nan 0.000 0.511 214 Y N 0.388 120.714 120.300 0.042 0.000 2.534 214 Y HA 0.759 5.309 4.550 0.001 0.000 0.329 214 Y C 0.719 176.616 175.900 -0.005 0.000 1.154 214 Y CA 0.192 58.313 58.100 0.034 0.000 1.192 214 Y CB 2.250 40.756 38.460 0.077 0.000 1.275 214 Y HN 0.173 nan 8.280 nan 0.000 0.491 215 T N 1.805 116.455 114.554 0.160 0.000 2.883 215 T HA 0.510 4.860 4.350 0.001 0.000 0.301 215 T C -1.116 173.655 174.700 0.118 0.000 1.158 215 T CA -0.781 61.373 62.100 0.090 0.000 1.007 215 T CB 0.593 69.501 68.868 0.066 0.000 1.186 215 T HN 0.361 nan 8.240 nan 0.000 0.499 216 I N 4.364 124.978 120.570 0.073 0.000 2.618 216 I HA 0.120 4.290 4.170 0.001 0.000 0.284 216 I C 0.612 176.844 176.117 0.191 0.000 1.146 216 I CA 0.259 61.626 61.300 0.112 0.000 1.425 216 I CB 0.541 38.542 38.000 0.002 0.000 1.383 216 I HN 0.811 nan 8.210 nan 0.000 0.562 217 Y N 6.620 127.021 120.300 0.168 0.000 2.351 217 Y HA 0.140 4.691 4.550 0.001 0.000 0.291 217 Y C 0.600 176.609 175.900 0.180 0.000 1.153 217 Y CA 0.453 58.638 58.100 0.141 0.000 1.193 217 Y CB 0.600 39.142 38.460 0.138 0.000 1.187 217 Y HN 0.682 nan 8.280 nan 0.000 0.524 218 E N -0.025 120.236 120.200 0.102 0.000 2.388 218 E HA 0.257 4.608 4.350 0.001 0.000 0.280 218 E C -1.403 175.361 176.600 0.273 0.000 1.019 218 E CA -1.062 55.375 56.400 0.062 0.000 0.806 218 E CB 1.417 31.013 29.700 -0.173 0.000 1.246 218 E HN 0.153 nan 8.360 nan 0.000 0.443 219 R N 1.122 121.705 120.500 0.138 0.000 2.438 219 R HA 0.079 4.419 4.340 0.001 0.000 0.287 219 R C -0.419 175.815 176.300 -0.110 0.000 1.077 219 R CA 0.294 56.278 56.100 -0.194 0.000 1.034 219 R CB 0.765 30.920 30.300 -0.242 0.000 0.993 219 R HN 0.763 nan 8.270 nan 0.000 0.459 220 D N 0.938 121.195 120.400 -0.238 0.000 2.525 220 D HA 0.053 4.694 4.640 0.001 0.000 0.248 220 D C -0.794 175.423 176.300 -0.138 0.000 1.000 220 D CA 0.604 54.528 54.000 -0.126 0.000 0.923 220 D CB 0.569 41.203 40.800 -0.277 0.000 1.101 220 D HN 0.529 nan 8.370 nan 0.000 0.493 221 S N -1.685 113.881 115.700 -0.223 0.000 2.552 221 S HA 0.706 5.176 4.470 0.001 0.000 0.272 221 S C -1.192 173.283 174.600 -0.208 0.000 1.150 221 S CA -0.927 57.165 58.200 -0.180 0.000 0.849 221 S CB 1.810 64.914 63.200 -0.160 0.000 1.113 221 S HN -0.098 nan 8.310 nan 0.000 0.458 222 S N 0.961 116.548 115.700 -0.187 0.000 2.677 222 S HA 0.672 5.142 4.470 0.001 0.000 0.283 222 S C -1.056 173.386 174.600 -0.264 0.000 1.159 222 S CA -0.602 57.483 58.200 -0.192 0.000 1.001 222 S CB 0.602 63.732 63.200 -0.116 0.000 1.032 222 S HN 0.686 nan 8.310 nan 0.000 0.487 223 I N 2.352 122.769 120.570 -0.256 0.000 2.730 223 I HA 0.587 4.757 4.170 0.001 0.000 0.298 223 I C -0.997 174.918 176.117 -0.336 0.000 1.089 223 I CA -1.074 60.051 61.300 -0.291 0.000 1.041 223 I CB 2.222 40.072 38.000 -0.251 0.000 1.235 223 I HN 0.268 nan 8.210 nan 0.000 0.423 224 V N 3.195 122.856 119.914 -0.422 0.000 2.540 224 V HA 0.494 4.614 4.120 0.001 0.000 0.302 224 V C -0.264 175.444 176.094 -0.643 0.000 1.035 224 V CA -0.482 61.497 62.300 -0.535 0.000 0.873 224 V CB 1.814 33.205 31.823 -0.720 0.000 0.992 224 V HN 0.739 nan 8.190 nan 0.000 0.428 225 T N 3.535 117.762 114.554 -0.545 0.000 2.779 225 T HA 0.517 4.867 4.350 0.001 0.000 0.280 225 T C -0.688 173.725 174.700 -0.478 0.000 0.987 225 T CA -0.401 61.417 62.100 -0.471 0.000 0.966 225 T CB 0.534 69.257 68.868 -0.242 0.000 0.933 225 T HN 0.756 nan 8.240 nan 0.000 0.442 226 H N 2.733 121.783 119.070 -0.032 0.000 2.597 226 H HA 0.375 4.932 4.556 0.001 0.000 0.303 226 H C 0.502 175.838 175.328 0.014 0.000 1.057 226 H CA -0.505 55.550 56.048 0.012 0.000 1.261 226 H CB 0.489 30.281 29.762 0.050 0.000 1.397 226 H HN 0.670 nan 8.280 nan 0.000 0.461 227 D N 1.899 122.358 120.400 0.098 0.000 3.321 227 D HA -0.335 4.305 4.640 0.001 0.000 0.178 227 D C 0.267 176.582 176.300 0.025 0.000 1.208 227 D CA 1.183 55.216 54.000 0.055 0.000 1.074 227 D CB -0.340 40.500 40.800 0.067 0.000 0.560 227 D HN 0.733 nan 8.370 nan 0.000 0.618 228 N N 0.834 119.544 118.700 0.018 0.000 2.235 228 N HA 0.016 4.757 4.740 0.001 0.000 0.209 228 N C -0.372 175.150 175.510 0.021 0.000 1.122 228 N CA -0.293 52.759 53.050 0.003 0.000 0.845 228 N CB 0.328 38.806 38.487 -0.014 0.000 1.004 228 N HN 0.225 nan 8.380 nan 0.000 0.499 229 D N 0.941 121.374 120.400 0.055 0.000 2.455 229 D HA 0.024 4.664 4.640 0.001 0.000 0.241 229 D C 1.153 177.502 176.300 0.082 0.000 1.138 229 D CA 0.181 54.234 54.000 0.088 0.000 0.877 229 D CB 0.913 41.804 40.800 0.151 0.000 1.187 229 D HN 0.096 nan 8.370 nan 0.000 0.451 230 I N 2.330 122.955 120.570 0.093 0.000 2.617 230 I HA -0.107 4.064 4.170 0.001 0.000 0.256 230 I C 1.029 177.226 176.117 0.133 0.000 1.167 230 I CA 0.162 61.513 61.300 0.085 0.000 1.469 230 I CB -0.101 37.944 38.000 0.075 0.000 1.098 230 I HN 0.299 nan 8.210 nan 0.000 0.436 231 F N 3.732 123.703 119.950 0.035 0.000 2.424 231 F HA 0.345 4.872 4.527 0.001 0.000 0.356 231 F C 0.647 176.495 175.800 0.080 0.000 1.110 231 F CA -0.549 57.478 58.000 0.044 0.000 1.161 231 F CB 0.186 39.215 39.000 0.049 0.000 1.115 231 F HN -0.161 nan 8.300 nan 0.000 0.507 232 R N 2.539 122.741 120.500 -0.498 0.000 2.720 232 R HA 0.459 4.800 4.340 0.001 0.000 0.272 232 R C -0.407 175.534 176.300 -0.599 0.000 0.991 232 R CA -0.929 54.907 56.100 -0.438 0.000 1.010 232 R CB 1.549 31.639 30.300 -0.351 0.000 1.141 232 R HN 0.651 nan 8.270 nan 0.000 0.494 233 T N 0.165 114.518 114.554 -0.336 0.000 2.767 233 T HA 0.381 4.732 4.350 0.001 0.000 0.284 233 T C 0.078 174.608 174.700 -0.284 0.000 0.973 233 T CA -0.804 61.143 62.100 -0.254 0.000 0.996 233 T CB 0.542 69.415 68.868 0.008 0.000 0.927 233 T HN 0.240 nan 8.240 nan 0.000 0.456 234 I N 5.561 125.979 120.570 -0.253 0.000 2.297 234 I HA 0.300 4.471 4.170 0.001 0.000 0.291 234 I C 0.452 176.427 176.117 -0.236 0.000 1.033 234 I CA -0.927 60.232 61.300 -0.234 0.000 1.253 234 I CB 0.388 38.279 38.000 -0.180 0.000 1.396 234 I HN 0.699 nan 8.210 nan 0.000 0.476 235 L N 7.915 128.932 121.223 -0.344 0.000 2.436 235 L HA 0.305 4.645 4.340 0.001 0.000 0.265 235 L C -1.901 174.760 176.870 -0.347 0.000 1.168 235 L CA -1.617 52.922 54.840 -0.502 0.000 0.815 235 L CB 0.042 41.486 42.059 -1.025 0.000 1.109 235 L HN 0.321 nan 8.230 nan 0.000 0.462 236 P HA 0.040 nan 4.420 nan 0.000 0.262 236 P C 0.185 177.507 177.300 0.037 0.000 1.182 236 P CA 0.366 63.445 63.100 -0.035 0.000 0.761 236 P CB 0.557 32.301 31.700 0.073 0.000 0.795 237 M N 1.366 120.979 119.600 0.022 0.000 2.288 237 M HA -0.039 4.442 4.480 0.001 0.000 0.266 237 M C 0.395 176.735 176.300 0.067 0.000 1.072 237 M CA 1.625 56.947 55.300 0.036 0.000 1.132 237 M CB 0.116 32.717 32.600 0.003 0.000 1.386 237 M HN 0.233 nan 8.290 nan 0.000 0.432 238 D N 1.316 121.756 120.400 0.066 0.000 2.980 238 D HA 0.179 4.819 4.640 0.001 0.000 0.333 238 D C -0.657 175.678 176.300 0.058 0.000 1.356 238 D CA 0.134 54.166 54.000 0.055 0.000 0.847 238 D CB 0.352 41.173 40.800 0.036 0.000 1.122 238 D HN 0.433 nan 8.370 nan 0.000 0.475 239 Q N -1.108 118.747 119.800 0.091 0.000 2.578 239 Q HA 0.291 4.632 4.340 0.001 0.000 0.284 239 Q C -1.008 175.045 176.000 0.089 0.000 0.960 239 Q CA -0.934 54.914 55.803 0.075 0.000 0.809 239 Q CB 1.477 30.263 28.738 0.080 0.000 1.462 239 Q HN -0.282 nan 8.270 nan 0.000 0.392 240 E N 1.249 121.457 120.200 0.012 0.000 2.418 240 E HA 0.355 4.705 4.350 0.001 0.000 0.261 240 E C -0.455 176.163 176.600 0.029 0.000 1.070 240 E CA 0.376 56.719 56.400 -0.094 0.000 0.931 240 E CB 0.316 29.964 29.700 -0.087 0.000 0.954 240 E HN 0.495 nan 8.360 nan 0.000 0.439 241 F N -2.457 117.516 119.950 0.038 0.000 2.685 241 F HA 0.610 5.137 4.527 0.000 0.000 0.315 241 F C -0.689 175.148 175.800 0.062 0.000 1.126 241 F CA -1.233 56.796 58.000 0.048 0.000 0.950 241 F CB 1.039 40.069 39.000 0.050 0.000 1.360 241 F HN 0.210 nan 8.300 nan 0.000 0.469 242 T N -0.671 114.145 114.554 0.436 0.000 2.861 242 T HA 0.576 4.926 4.350 0.001 0.000 0.287 242 T C -1.888 173.027 174.700 0.358 0.000 1.003 242 T CA -0.529 61.763 62.100 0.321 0.000 0.977 242 T CB 1.650 70.608 68.868 0.149 0.000 0.996 242 T HN 0.948 nan 8.240 nan 0.000 0.448 243 Y N 2.486 122.917 120.300 0.218 0.000 2.335 243 Y HA 0.618 5.168 4.550 0.001 0.000 0.338 243 Y C -0.067 175.890 175.900 0.095 0.000 0.977 243 Y CA -1.621 56.555 58.100 0.126 0.000 1.114 243 Y CB 1.406 39.937 38.460 0.119 0.000 1.182 243 Y HN 0.891 nan 8.280 nan 0.000 0.463 244 R N 5.691 125.788 120.500 -0.671 0.000 2.294 244 R HA 0.514 4.854 4.340 0.001 0.000 0.319 244 R C -1.308 174.386 176.300 -1.010 0.000 0.984 244 R CA -0.693 55.054 56.100 -0.589 0.000 0.861 244 R CB 0.956 31.101 30.300 -0.259 0.000 1.104 244 R HN 0.674 nan 8.270 nan 0.000 0.451 245 V N 6.064 125.581 119.914 -0.662 0.000 2.420 245 V HA -0.062 4.059 4.120 0.001 0.000 0.274 245 V C 0.902 176.882 176.094 -0.190 0.000 1.003 245 V CA 0.456 62.535 62.300 -0.368 0.000 1.092 245 V CB -0.037 31.735 31.823 -0.086 0.000 1.002 245 V HN 0.714 nan 8.190 nan 0.000 0.473 246 K N 4.786 125.126 120.400 -0.100 0.000 2.524 246 K HA -0.064 4.256 4.320 0.001 0.000 0.279 246 K C 0.553 177.114 176.600 -0.064 0.000 0.993 246 K CA -0.152 56.085 56.287 -0.084 0.000 1.030 246 K CB 0.222 32.618 32.500 -0.173 0.000 0.891 246 K HN 0.695 nan 8.250 nan 0.000 0.488 247 N N 2.893 121.560 118.700 -0.056 0.000 2.492 247 N HA 0.085 4.825 4.740 0.001 0.000 0.260 247 N C -0.897 174.596 175.510 -0.028 0.000 1.215 247 N CA 0.134 53.165 53.050 -0.032 0.000 0.923 247 N CB 0.490 38.961 38.487 -0.026 0.000 1.092 247 N HN 0.723 nan 8.380 nan 0.000 0.448 248 R N 0.489 120.986 120.500 -0.005 0.000 2.712 248 R HA 0.358 4.699 4.340 0.001 0.000 0.272 248 R C -1.164 175.151 176.300 0.025 0.000 1.032 248 R CA -0.864 55.241 56.100 0.008 0.000 0.874 248 R CB 0.426 30.735 30.300 0.015 0.000 1.256 248 R HN 0.265 nan 8.270 nan 0.000 0.468 249 E N 1.392 121.614 120.200 0.037 0.000 2.373 249 E HA 0.011 4.362 4.350 0.001 0.000 0.267 249 E C -0.827 175.816 176.600 0.072 0.000 1.032 249 E CA -0.057 56.376 56.400 0.053 0.000 0.889 249 E CB 0.916 30.657 29.700 0.067 0.000 0.984 249 E HN 0.434 nan 8.360 nan 0.000 0.425 250 Q N 2.436 122.282 119.800 0.077 0.000 2.300 250 Q HA 0.280 4.621 4.340 0.001 0.000 0.280 250 Q C -1.020 175.071 176.000 0.151 0.000 1.033 250 Q CA 0.054 55.911 55.803 0.091 0.000 0.903 250 Q CB 0.769 29.550 28.738 0.072 0.000 1.195 250 Q HN 0.540 nan 8.270 nan 0.000 0.386 251 A N 4.611 127.504 122.820 0.121 0.000 2.407 251 A HA 0.512 4.832 4.320 0.001 0.000 0.248 251 A C -1.041 176.657 177.584 0.189 0.000 1.082 251 A CA 0.091 52.194 52.037 0.110 0.000 0.785 251 A CB -0.041 18.985 19.000 0.044 0.000 1.020 251 A HN 0.884 nan 8.150 nan 0.000 0.489 252 Y N -0.653 119.656 120.300 0.016 0.000 2.656 252 Y HA 0.724 5.274 4.550 0.001 0.000 0.334 252 Y C -0.604 175.303 175.900 0.012 0.000 1.179 252 Y CA -1.376 56.732 58.100 0.013 0.000 1.050 252 Y CB 0.890 39.356 38.460 0.011 0.000 1.308 252 Y HN 0.933 nan 8.280 nan 0.000 0.456 253 R N 1.728 122.232 120.500 0.007 0.000 2.912 253 R HA 0.833 5.173 4.340 0.001 0.000 0.262 253 R C -1.606 174.780 176.300 0.144 0.000 1.057 253 R CA -1.031 55.029 56.100 -0.066 0.000 0.981 253 R CB 2.163 32.444 30.300 -0.032 0.000 1.201 253 R HN 0.744 nan 8.270 nan 0.000 0.484 254 I N 1.614 122.236 120.570 0.086 0.000 2.331 254 I HA 0.151 4.322 4.170 0.001 0.000 0.292 254 I C -0.197 175.961 176.117 0.069 0.000 0.998 254 I CA -0.818 60.554 61.300 0.121 0.000 1.267 254 I CB 1.442 39.503 38.000 0.102 0.000 1.386 254 I HN 0.694 nan 8.210 nan 0.000 0.476 255 N N 5.815 124.555 118.700 0.067 0.000 2.440 255 N HA -0.016 4.724 4.740 0.001 0.000 0.265 255 N C 0.952 176.482 175.510 0.033 0.000 1.239 255 N CA 0.116 53.192 53.050 0.043 0.000 0.909 255 N CB 0.760 39.269 38.487 0.037 0.000 1.066 255 N HN 0.449 nan 8.380 nan 0.000 0.474 256 K N 2.875 123.290 120.400 0.024 0.000 2.009 256 K HA -0.221 4.100 4.320 0.001 0.000 0.210 256 K C 1.336 177.946 176.600 0.017 0.000 1.049 256 K CA 1.638 57.936 56.287 0.018 0.000 0.929 256 K CB -0.030 32.478 32.500 0.013 0.000 0.714 256 K HN 0.556 nan 8.250 nan 0.000 0.440 257 K N 0.714 121.123 120.400 0.015 0.000 1.978 257 K HA -0.134 4.186 4.320 0.001 0.000 0.214 257 K C 2.466 179.074 176.600 0.014 0.000 1.049 257 K CA 2.058 58.353 56.287 0.013 0.000 0.939 257 K CB -0.307 32.200 32.500 0.012 0.000 0.721 257 K HN 0.180 nan 8.250 nan 0.000 0.441 258 S N -0.529 115.180 115.700 0.016 0.000 2.470 258 S HA 0.071 4.541 4.470 0.001 0.000 0.225 258 S C 1.576 176.187 174.600 0.018 0.000 1.006 258 S CA 0.567 58.776 58.200 0.015 0.000 0.934 258 S CB 0.085 63.293 63.200 0.014 0.000 0.778 258 S HN 0.536 nan 8.310 nan 0.000 0.517 259 G N 0.863 109.677 108.800 0.024 0.000 2.155 259 G HA2 -0.223 3.737 3.960 0.001 0.000 0.257 259 G HA3 -0.223 3.737 3.960 0.001 0.000 0.257 259 G C -0.071 174.849 174.900 0.034 0.000 0.983 259 G CA 0.575 45.693 45.100 0.030 0.000 0.676 259 G HN 0.552 nan 8.290 nan 0.000 0.528 260 L N -0.098 121.143 121.223 0.031 0.000 2.387 260 L HA 0.475 4.816 4.340 0.001 0.000 0.266 260 L C 0.204 177.101 176.870 0.046 0.000 1.059 260 L CA -1.300 53.554 54.840 0.023 0.000 0.801 260 L CB 0.754 42.819 42.059 0.010 0.000 1.223 260 L HN -0.011 nan 8.230 nan 0.000 0.456 261 N N 1.570 120.282 118.700 0.020 0.000 2.488 261 N HA 0.186 4.926 4.740 0.001 0.000 0.274 261 N C -0.851 174.696 175.510 0.062 0.000 1.111 261 N CA -0.310 52.773 53.050 0.054 0.000 0.974 261 N CB 0.948 39.318 38.487 -0.195 0.000 1.089 261 N HN 0.497 nan 8.380 nan 0.000 0.465 262 E N 0.036 120.323 120.200 0.145 0.000 2.218 262 E HA 0.331 4.681 4.350 0.001 0.000 0.263 262 E C -0.969 175.721 176.600 0.150 0.000 0.879 262 E CA -0.794 55.668 56.400 0.104 0.000 0.762 262 E CB 1.411 31.155 29.700 0.074 0.000 1.166 262 E HN 0.334 nan 8.360 nan 0.000 0.415 263 E N 3.286 123.555 120.200 0.115 0.000 2.398 263 E HA 0.273 4.623 4.350 0.001 0.000 0.263 263 E C 0.207 176.861 176.600 0.091 0.000 1.046 263 E CA 0.002 56.479 56.400 0.129 0.000 0.908 263 E CB 0.794 30.543 29.700 0.082 0.000 0.963 263 E HN 0.551 nan 8.360 nan 0.000 0.431 264 I N -1.420 119.202 120.570 0.088 0.000 3.174 264 I HA 0.397 4.568 4.170 0.001 0.000 0.313 264 I C -0.700 175.447 176.117 0.050 0.000 1.155 264 I CA -1.395 59.938 61.300 0.055 0.000 0.977 264 I CB 1.784 39.807 38.000 0.038 0.000 1.248 264 I HN 0.213 nan 8.210 nan 0.000 0.453 265 N N 2.335 121.058 118.700 0.039 0.000 2.492 265 N HA 0.160 4.900 4.740 0.001 0.000 0.262 265 N C -0.679 174.856 175.510 0.041 0.000 1.202 265 N CA -0.234 52.840 53.050 0.040 0.000 0.926 265 N CB 0.222 38.730 38.487 0.035 0.000 1.078 265 N HN 0.500 nan 8.380 nan 0.000 0.454 266 N N 0.585 119.314 118.700 0.049 0.000 2.513 266 N HA 0.263 5.004 4.740 0.001 0.000 0.274 266 N C -0.435 175.112 175.510 0.061 0.000 1.189 266 N CA 0.207 53.291 53.050 0.056 0.000 0.975 266 N CB 1.162 39.687 38.487 0.065 0.000 1.157 266 N HN 0.577 nan 8.380 nan 0.000 0.465 267 T N -1.990 112.604 114.554 0.067 0.000 2.900 267 T HA 0.386 4.736 4.350 0.001 0.000 0.303 267 T C -1.261 173.491 174.700 0.086 0.000 1.142 267 T CA -0.977 61.163 62.100 0.067 0.000 1.007 267 T CB 2.263 71.155 68.868 0.039 0.000 1.156 267 T HN 0.124 nan 8.240 nan 0.000 0.490 268 D N 1.169 121.623 120.400 0.090 0.000 2.375 268 D HA 0.540 5.180 4.640 0.001 0.000 0.247 268 D C -1.214 175.087 176.300 0.003 0.000 1.061 268 D CA -0.486 53.559 54.000 0.076 0.000 0.834 268 D CB 2.023 42.924 40.800 0.169 0.000 1.247 268 D HN 0.549 nan 8.370 nan 0.000 0.489 269 L N 4.077 125.251 121.223 -0.083 0.000 2.294 269 L HA 0.503 4.843 4.340 0.001 0.000 0.283 269 L C -1.125 175.656 176.870 -0.148 0.000 1.015 269 L CA -0.356 54.431 54.840 -0.089 0.000 0.831 269 L CB 0.698 42.694 42.059 -0.105 0.000 1.217 269 L HN 0.331 nan 8.230 nan 0.000 0.420 270 I N 4.611 125.132 120.570 -0.083 0.000 2.325 270 I HA 0.362 4.532 4.170 0.001 0.000 0.291 270 I C -0.015 175.995 176.117 -0.178 0.000 1.019 270 I CA -0.241 60.999 61.300 -0.099 0.000 1.302 270 I CB 1.258 39.314 38.000 0.094 0.000 1.401 270 I HN 0.765 nan 8.210 nan 0.000 0.485 271 S N 5.393 120.954 115.700 -0.232 0.000 2.519 271 S HA 0.608 5.078 4.470 0.001 0.000 0.309 271 S C -0.742 173.696 174.600 -0.270 0.000 1.100 271 S CA -0.893 57.125 58.200 -0.304 0.000 1.059 271 S CB 1.902 64.950 63.200 -0.254 0.000 1.008 271 S HN 0.574 nan 8.310 nan 0.000 0.478 272 E N 1.359 121.366 120.200 -0.322 0.000 2.320 272 E HA 0.519 4.870 4.350 0.001 0.000 0.264 272 E C -1.180 175.253 176.600 -0.278 0.000 0.923 272 E CA -1.024 55.229 56.400 -0.245 0.000 0.796 272 E CB 2.335 31.994 29.700 -0.068 0.000 1.262 272 E HN 0.671 nan 8.360 nan 0.000 0.428 273 K N 1.899 122.104 120.400 -0.325 0.000 2.471 273 K HA 0.393 4.714 4.320 0.001 0.000 0.252 273 K C -1.938 174.449 176.600 -0.354 0.000 0.938 273 K CA -0.474 55.633 56.287 -0.300 0.000 0.796 273 K CB 0.996 33.317 32.500 -0.298 0.000 1.161 273 K HN 0.416 nan 8.250 nan 0.000 0.425 274 Y N 1.687 121.878 120.300 -0.181 0.000 2.499 274 Y HA 0.336 4.886 4.550 0.001 0.000 0.347 274 Y C -0.784 175.075 175.900 -0.069 0.000 0.987 274 Y CA -0.728 57.348 58.100 -0.041 0.000 1.044 274 Y CB 1.480 40.051 38.460 0.185 0.000 1.245 274 Y HN 0.426 nan 8.280 nan 0.000 0.461 275 Y N 1.901 122.388 120.300 0.312 0.000 2.316 275 Y HA 0.488 5.039 4.550 0.001 0.000 0.331 275 Y C 0.289 176.365 175.900 0.293 0.000 1.083 275 Y CA -0.651 57.593 58.100 0.240 0.000 1.206 275 Y CB 1.054 39.669 38.460 0.258 0.000 1.195 275 Y HN 0.377 nan 8.280 nan 0.000 0.497 276 V N 2.613 122.718 119.914 0.318 0.000 3.019 276 V HA 0.781 4.902 4.120 0.001 0.000 0.317 276 V C -1.433 174.800 176.094 0.231 0.000 1.094 276 V CA -1.130 61.326 62.300 0.259 0.000 1.000 276 V CB 2.057 33.956 31.823 0.127 0.000 1.060 276 V HN 0.605 nan 8.190 nan 0.000 0.443 277 L N 1.516 122.882 121.223 0.238 0.000 2.431 277 L HA 0.582 4.922 4.340 0.001 0.000 0.266 277 L C -0.180 176.651 176.870 -0.065 0.000 0.978 277 L CA -0.534 54.356 54.840 0.082 0.000 0.822 277 L CB 1.926 43.987 42.059 0.005 0.000 1.310 277 L HN 0.908 nan 8.230 nan 0.000 0.409 278 K N 3.914 124.111 120.400 -0.339 0.000 2.412 278 K HA 0.154 4.475 4.320 0.001 0.000 0.281 278 K C -0.347 176.084 176.600 -0.282 0.000 1.027 278 K CA -0.206 55.682 56.287 -0.664 0.000 0.989 278 K CB 0.537 32.661 32.500 -0.626 0.000 0.935 278 K HN 0.580 nan 8.250 nan 0.000 0.475 279 K N 1.300 121.571 120.400 -0.216 0.000 2.436 279 K HA -0.013 4.308 4.320 0.001 0.000 0.275 279 K C 0.873 177.416 176.600 -0.096 0.000 0.999 279 K CA 1.081 57.307 56.287 -0.103 0.000 0.980 279 K CB 0.660 33.122 32.500 -0.063 0.000 0.919 279 K HN 0.953 nan 8.250 nan 0.000 0.484 280 G N 2.111 110.874 108.800 -0.061 0.000 2.358 280 G HA2 -0.260 3.701 3.960 0.001 0.000 0.224 280 G HA3 -0.260 3.701 3.960 0.001 0.000 0.224 280 G C 0.089 174.955 174.900 -0.056 0.000 1.073 280 G CA -0.146 44.922 45.100 -0.052 0.000 0.635 280 G HN 0.624 nan 8.290 nan 0.000 0.509 281 E N 0.659 120.811 120.200 -0.079 0.000 2.345 281 E HA 0.629 4.979 4.350 0.001 0.000 0.259 281 E C -0.019 176.533 176.600 -0.079 0.000 1.117 281 E CA -0.126 56.226 56.400 -0.079 0.000 0.913 281 E CB 0.831 30.469 29.700 -0.103 0.000 1.057 281 E HN 0.276 nan 8.360 nan 0.000 0.432 282 K N 1.404 121.755 120.400 -0.081 0.000 2.435 282 K HA 0.364 4.684 4.320 0.001 0.000 0.251 282 K C -2.178 174.338 176.600 -0.140 0.000 0.954 282 K CA -1.698 54.529 56.287 -0.101 0.000 0.820 282 K CB 1.685 34.152 32.500 -0.055 0.000 1.292 282 K HN 0.379 nan 8.250 nan 0.000 0.436 283 P HA 0.060 nan 4.420 nan 0.000 0.317 283 P C -0.433 176.828 177.300 -0.064 0.000 1.316 283 P CA -0.007 62.929 63.100 -0.274 0.000 0.744 283 P CB 0.454 31.838 31.700 -0.527 0.000 1.521 284 Y N -3.760 116.457 120.300 -0.138 0.000 2.500 284 Y HA -0.269 4.282 4.550 0.001 0.000 0.037 284 Y C 1.406 177.260 175.900 -0.076 0.000 1.695 284 Y CA 0.170 58.217 58.100 -0.087 0.000 1.424 284 Y CB -1.474 36.950 38.460 -0.061 0.000 2.069 284 Y HN 0.630 nan 8.280 nan 0.000 0.253 285 D N 0.654 121.110 120.400 0.092 0.000 3.161 285 D HA 0.371 5.012 4.640 0.001 0.000 0.224 285 D C -1.815 174.458 176.300 -0.045 0.000 1.180 285 D CA 0.214 54.206 54.000 -0.013 0.000 1.207 285 D CB -0.534 40.233 40.800 -0.056 0.000 1.008 285 D HN 0.443 nan 8.370 nan 0.000 0.316 286 P HA 0.457 nan 4.420 nan 0.000 0.231 286 P C -0.436 176.796 177.300 -0.112 0.000 1.833 286 P CA 0.614 63.671 63.100 -0.072 0.000 1.023 286 P CB -0.815 30.849 31.700 -0.060 0.000 1.643 287 F N -1.223 118.618 119.950 -0.181 0.000 2.167 287 F HA 0.072 4.599 4.527 0.001 0.000 0.528 287 F C -0.389 175.095 175.800 -0.526 0.000 1.297 287 F CA -0.641 57.202 58.000 -0.262 0.000 1.692 287 F CB -2.711 36.211 39.000 -0.131 0.000 2.709 287 F HN 0.300 nan 8.300 nan 0.000 0.723 288 D N 0.000 119.617 120.400 -1.304 0.000 6.856 288 D HA 0.000 4.640 4.640 0.001 0.000 0.175 288 D CA 0.000 53.215 54.000 -1.308 0.000 0.868 288 D CB 0.000 40.504 40.800 -0.494 0.000 0.688 288 D HN 0.000 nan 8.370 nan 0.000 0.683