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 2qnv_1_A DATA FIRST_RESID 142 DATA SEQUENCE GLTEEQRMMI RELMDAQMKT FDTTFSHFKN FRLPGVXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXLKV SLQLRGEDGS VWNYKPPAXX XXXXXFSLLP DATA SEQUENCE HMADMSTYMF KGIISFAKVI SYFRDLPIED QISLLKGAAF ELCQLRFNTV DATA SEQUENCE FNAETGTWEC GRLSYCLEXX XXXXQQLLLE PMLKFHYMLK KLQLHEEEYV DATA SEQUENCE LMQAISLFSP DRPGVLQHRV VDQLQEQFAI TLKSYIECNR PQPAHRFLFL DATA SEQUENCE KIMAMLTELR SINAQHTQRL LRIQDIHPFA TPLMQELFGI TGS 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 142 G HA2 0.000 nan 3.960 nan 0.000 0.244 142 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 142 G C 0.000 174.890 174.900 -0.017 0.000 0.946 142 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 143 L N 2.184 123.402 121.223 -0.008 0.000 2.290 143 L HA 0.587 4.920 4.340 -0.011 0.000 0.284 143 L C 1.610 178.489 176.870 0.014 0.000 1.078 143 L CA -0.307 54.540 54.840 0.013 0.000 0.815 143 L CB 1.221 43.304 42.059 0.040 0.000 1.162 143 L HN 0.850 nan 8.230 nan 0.000 0.435 144 T N -0.195 114.367 114.554 0.013 0.000 2.766 144 T HA 0.127 4.470 4.350 -0.011 0.000 0.295 144 T C 0.967 175.681 174.700 0.023 0.000 1.024 144 T CA -0.450 61.657 62.100 0.011 0.000 1.018 144 T CB 0.654 69.524 68.868 0.004 0.000 1.002 144 T HN 0.573 nan 8.240 nan 0.000 0.532 145 E N 0.608 120.820 120.200 0.020 0.000 2.274 145 E HA -0.001 4.342 4.350 -0.011 0.000 0.194 145 E C 2.490 179.110 176.600 0.033 0.000 0.996 145 E CA 1.383 57.800 56.400 0.027 0.000 0.840 145 E CB -0.610 29.102 29.700 0.020 0.000 0.772 145 E HN 0.957 nan 8.360 nan 0.000 0.491 146 E N 1.088 121.304 120.200 0.026 0.000 2.216 146 E HA -0.117 4.226 4.350 -0.011 0.000 0.192 146 E C 1.848 178.474 176.600 0.043 0.000 0.988 146 E CA 0.819 57.237 56.400 0.031 0.000 0.834 146 E CB -0.414 29.294 29.700 0.013 0.000 0.772 146 E HN 0.321 nan 8.360 nan 0.000 0.479 147 Q N -0.699 119.124 119.800 0.037 0.000 2.062 147 Q HA 0.037 4.370 4.340 -0.011 0.000 0.196 147 Q C 2.589 178.638 176.000 0.082 0.000 0.967 147 Q CA 0.801 56.634 55.803 0.050 0.000 0.832 147 Q CB 0.066 28.830 28.738 0.043 0.000 0.899 147 Q HN 0.366 nan 8.270 nan 0.000 0.442 148 R N 0.007 120.554 120.500 0.078 0.000 2.117 148 R HA -0.155 4.178 4.340 -0.011 0.000 0.243 148 R C 2.081 178.439 176.300 0.096 0.000 1.143 148 R CA 1.292 57.446 56.100 0.091 0.000 0.968 148 R CB -0.214 30.129 30.300 0.072 0.000 0.863 148 R HN 0.229 nan 8.270 nan 0.000 0.444 149 M N 0.059 119.712 119.600 0.090 0.000 2.254 149 M HA -0.058 4.416 4.480 -0.011 0.000 0.265 149 M C 2.032 178.423 176.300 0.151 0.000 1.066 149 M CA 1.483 56.844 55.300 0.101 0.000 1.123 149 M CB -0.148 32.502 32.600 0.083 0.000 1.388 149 M HN 0.078 nan 8.290 nan 0.000 0.425 150 M N -0.849 118.852 119.600 0.168 0.000 2.064 150 M HA -0.191 4.283 4.480 -0.011 0.000 0.260 150 M C 1.947 178.373 176.300 0.210 0.000 1.073 150 M CA 1.693 57.131 55.300 0.230 0.000 1.124 150 M CB -0.273 32.411 32.600 0.140 0.000 1.326 150 M HN 0.219 nan 8.290 nan 0.000 0.410 151 I N -0.428 120.236 120.570 0.156 0.000 2.145 151 I HA -0.377 3.786 4.170 -0.011 0.000 0.244 151 I C 2.435 178.625 176.117 0.123 0.000 1.075 151 I CA 1.354 62.728 61.300 0.123 0.000 1.332 151 I CB -0.518 37.543 38.000 0.101 0.000 1.033 151 I HN 0.281 nan 8.210 nan 0.000 0.410 152 R N 0.824 121.397 120.500 0.122 0.000 2.082 152 R HA -0.175 4.158 4.340 -0.011 0.000 0.234 152 R C 2.189 178.558 176.300 0.115 0.000 1.136 152 R CA 1.454 57.618 56.100 0.108 0.000 0.935 152 R CB -0.617 29.739 30.300 0.093 0.000 0.842 152 R HN 0.320 nan 8.270 nan 0.000 0.430 153 E N -0.216 120.065 120.200 0.136 0.000 2.401 153 E HA -0.158 4.185 4.350 -0.011 0.000 0.199 153 E C 1.217 177.899 176.600 0.137 0.000 1.023 153 E CA 0.588 57.068 56.400 0.134 0.000 0.859 153 E CB 0.143 29.942 29.700 0.164 0.000 0.780 153 E HN 0.079 nan 8.360 nan 0.000 0.523 154 L N 0.067 121.384 121.223 0.157 0.000 2.200 154 L HA -0.024 4.310 4.340 -0.011 0.000 0.200 154 L C 2.157 179.143 176.870 0.195 0.000 1.072 154 L CA 0.970 55.906 54.840 0.159 0.000 0.787 154 L CB -0.314 41.837 42.059 0.153 0.000 0.957 154 L HN 0.127 nan 8.230 nan 0.000 0.459 155 M N -0.836 118.855 119.600 0.151 0.000 2.175 155 M HA -0.186 4.287 4.480 -0.011 0.000 0.264 155 M C 1.886 178.268 176.300 0.137 0.000 1.063 155 M CA 1.358 56.742 55.300 0.140 0.000 1.119 155 M CB -1.143 31.518 32.600 0.102 0.000 1.377 155 M HN 0.244 nan 8.290 nan 0.000 0.415 156 D N 0.346 120.816 120.400 0.116 0.000 2.097 156 D HA -0.082 4.551 4.640 -0.011 0.000 0.195 156 D C 1.884 178.249 176.300 0.108 0.000 0.989 156 D CA 1.812 55.868 54.000 0.095 0.000 0.827 156 D CB 0.104 40.949 40.800 0.074 0.000 0.966 156 D HN 0.269 nan 8.370 nan 0.000 0.456 157 A N -0.216 122.673 122.820 0.115 0.000 1.972 157 A HA -0.195 4.119 4.320 -0.011 0.000 0.219 157 A C 2.151 179.910 177.584 0.292 0.000 1.169 157 A CA 1.887 53.992 52.037 0.112 0.000 0.635 157 A CB -0.768 18.175 19.000 -0.095 0.000 0.810 157 A HN 0.319 nan 8.150 nan 0.000 0.446 158 Q N -0.008 120.010 119.800 0.363 0.000 2.046 158 Q HA -0.182 4.151 4.340 -0.011 0.000 0.200 158 Q C 2.016 178.145 176.000 0.216 0.000 0.975 158 Q CA 2.428 58.420 55.803 0.315 0.000 0.836 158 Q CB -0.505 28.376 28.738 0.238 0.000 0.896 158 Q HN 0.760 nan 8.270 nan 0.000 0.428 159 M N -1.100 118.590 119.600 0.149 0.000 2.394 159 M HA 0.046 4.519 4.480 -0.011 0.000 0.264 159 M C 1.294 177.643 176.300 0.081 0.000 1.073 159 M CA 1.620 56.974 55.300 0.089 0.000 1.111 159 M CB 0.037 32.673 32.600 0.059 0.000 1.401 159 M HN -0.075 nan 8.290 nan 0.000 0.448 160 K N 0.293 120.750 120.400 0.095 0.000 2.365 160 K HA 0.090 4.403 4.320 -0.011 0.000 0.197 160 K C 1.082 177.721 176.600 0.065 0.000 1.042 160 K CA 1.396 57.724 56.287 0.067 0.000 0.987 160 K CB 0.075 32.609 32.500 0.057 0.000 0.779 160 K HN 0.693 nan 8.250 nan 0.000 0.484 161 T N -2.846 111.772 114.554 0.107 0.000 3.043 161 T HA 0.209 4.552 4.350 -0.011 0.000 0.272 161 T C -0.042 174.705 174.700 0.077 0.000 0.990 161 T CA -0.550 61.593 62.100 0.073 0.000 0.897 161 T CB -0.110 68.820 68.868 0.102 0.000 1.111 161 T HN 0.040 nan 8.240 nan 0.000 0.529 162 F N 2.670 122.563 119.950 -0.095 0.000 2.382 162 F HA 0.434 4.955 4.527 -0.010 0.000 0.361 162 F C -0.845 174.869 175.800 -0.145 0.000 1.109 162 F CA -1.201 56.699 58.000 -0.168 0.000 1.031 162 F CB 1.010 39.913 39.000 -0.161 0.000 1.234 162 F HN -0.043 nan 8.300 nan 0.000 0.445 163 D N 4.455 124.927 120.400 0.119 0.000 2.517 163 D HA 0.025 4.658 4.640 -0.011 0.000 0.220 163 D C 1.490 177.632 176.300 -0.263 0.000 1.158 163 D CA -0.056 53.929 54.000 -0.025 0.000 0.992 163 D CB 0.814 41.705 40.800 0.152 0.000 1.058 163 D HN 0.620 nan 8.370 nan 0.000 0.516 164 T N -0.928 113.345 114.554 -0.469 0.000 2.996 164 T HA -0.202 4.141 4.350 -0.011 0.000 0.271 164 T C 1.416 176.106 174.700 -0.016 0.000 1.126 164 T CA 1.510 63.303 62.100 -0.512 0.000 1.103 164 T CB -0.374 68.154 68.868 -0.567 0.000 0.870 164 T HN 0.335 nan 8.240 nan 0.000 0.528 165 T N -2.272 112.332 114.554 0.083 0.000 3.132 165 T HA 0.362 4.705 4.350 -0.011 0.000 0.274 165 T C 0.634 175.596 174.700 0.436 0.000 1.011 165 T CA -0.707 61.548 62.100 0.258 0.000 0.899 165 T CB -1.069 67.876 68.868 0.128 0.000 1.089 165 T HN 0.322 nan 8.240 nan 0.000 0.543 166 F N 1.673 121.747 119.950 0.206 0.000 3.099 166 F HA -0.309 4.210 4.527 -0.012 0.000 0.276 166 F C 1.815 177.721 175.800 0.178 0.000 0.914 166 F CA 0.414 58.573 58.000 0.265 0.000 0.948 166 F CB -2.596 36.537 39.000 0.222 0.000 0.983 166 F HN 0.275 nan 8.300 nan 0.000 0.638 167 S N -1.209 114.636 115.700 0.243 0.000 2.368 167 S HA -0.275 4.188 4.470 -0.011 0.000 0.226 167 S C 1.072 175.603 174.600 -0.116 0.000 1.044 167 S CA 2.080 60.285 58.200 0.009 0.000 1.062 167 S CB -0.403 62.695 63.200 -0.170 0.000 0.931 167 S HN 0.665 nan 8.310 nan 0.000 0.440 168 H N -0.570 118.611 119.070 0.185 0.000 2.645 168 H HA 0.353 4.902 4.556 -0.011 0.000 0.300 168 H C -0.502 174.888 175.328 0.103 0.000 1.065 168 H CA -0.339 55.811 56.048 0.170 0.000 1.173 168 H CB -0.458 29.442 29.762 0.229 0.000 1.383 168 H HN 0.251 nan 8.280 nan 0.000 0.566 169 F N 3.287 123.124 119.950 -0.188 0.000 2.361 169 F HA 0.394 4.914 4.527 -0.012 0.000 0.364 169 F C -0.296 175.568 175.800 0.107 0.000 1.117 169 F CA -1.219 56.566 58.000 -0.357 0.000 1.071 169 F CB 0.199 38.742 39.000 -0.762 0.000 1.188 169 F HN 0.041 nan 8.300 nan 0.000 0.464 170 K N 2.805 123.120 120.400 -0.142 0.000 2.428 170 K HA 0.420 4.733 4.320 -0.011 0.000 0.279 170 K C -0.506 175.892 176.600 -0.338 0.000 1.041 170 K CA -1.060 55.060 56.287 -0.279 0.000 0.887 170 K CB 1.179 33.567 32.500 -0.187 0.000 1.535 170 K HN 0.480 nan 8.250 nan 0.000 0.417 171 N N -0.068 118.328 118.700 -0.507 0.000 2.714 171 N HA -0.214 4.519 4.740 -0.011 0.000 0.250 171 N C -0.880 174.457 175.510 -0.287 0.000 1.117 171 N CA 0.840 53.684 53.050 -0.344 0.000 0.719 171 N CB -1.567 36.835 38.487 -0.142 0.000 1.081 171 N HN 0.443 nan 8.380 nan 0.000 0.557 172 F N -0.440 119.359 119.950 -0.252 0.000 2.377 172 F HA 0.556 5.076 4.527 -0.012 0.000 0.328 172 F C 1.053 176.820 175.800 -0.055 0.000 1.094 172 F CA -1.399 56.500 58.000 -0.169 0.000 1.093 172 F CB 0.626 39.417 39.000 -0.347 0.000 1.214 172 F HN -0.209 nan 8.300 nan 0.000 0.518 173 R N 1.677 122.340 120.500 0.273 0.000 2.582 173 R HA 0.527 4.860 4.340 -0.011 0.000 0.271 173 R C -0.841 175.609 176.300 0.250 0.000 1.078 173 R CA -0.649 55.554 56.100 0.171 0.000 1.127 173 R CB 0.471 30.854 30.300 0.138 0.000 1.038 173 R HN 0.472 nan 8.270 nan 0.000 0.500 174 L N 1.811 123.061 121.223 0.044 0.000 2.303 174 L HA 0.513 4.847 4.340 -0.011 0.000 0.256 174 L C -2.220 174.547 176.870 -0.172 0.000 1.034 174 L CA -2.308 52.475 54.840 -0.096 0.000 0.832 174 L CB 1.205 43.153 42.059 -0.186 0.000 1.403 174 L HN 0.543 nan 8.230 nan 0.000 0.419 175 P HA 0.213 nan 4.420 nan 0.000 0.276 175 P C -0.042 177.127 177.300 -0.218 0.000 1.253 175 P CA 0.002 62.900 63.100 -0.337 0.000 0.766 175 P CB 0.825 32.103 31.700 -0.703 0.000 0.845 176 G N 1.819 110.545 108.800 -0.124 0.000 2.563 176 G HA2 0.522 4.475 3.960 -0.011 0.000 0.283 176 G HA3 0.522 4.475 3.960 -0.011 0.000 0.283 176 G C -0.287 174.579 174.900 -0.058 0.000 1.309 176 G CA -0.539 44.504 45.100 -0.095 0.000 1.022 176 G HN 0.576 nan 8.290 nan 0.000 0.501 210 K N 1.273 121.761 120.400 0.146 0.000 3.510 210 K HA -0.072 4.241 4.320 -0.011 0.000 0.275 210 K C -0.967 175.743 176.600 0.184 0.000 1.094 210 K CA 0.215 56.590 56.287 0.146 0.000 0.822 210 K CB -1.649 30.923 32.500 0.120 0.000 1.351 210 K HN 0.208 nan 8.250 nan 0.000 0.458 211 V N 0.346 120.388 119.914 0.214 0.000 2.407 211 V HA 0.462 4.575 4.120 -0.011 0.000 0.278 211 V C 0.800 177.054 176.094 0.266 0.000 1.037 211 V CA -0.486 61.975 62.300 0.268 0.000 0.900 211 V CB 1.658 33.661 31.823 0.301 0.000 0.983 211 V HN 0.446 nan 8.190 nan 0.000 0.459 212 S N 5.405 121.248 115.700 0.239 0.000 2.525 212 S HA 0.743 5.206 4.470 -0.011 0.000 0.290 212 S C -0.691 174.034 174.600 0.209 0.000 1.152 212 S CA -0.677 57.651 58.200 0.213 0.000 1.072 212 S CB 1.469 64.744 63.200 0.125 0.000 1.027 212 S HN 0.706 nan 8.310 nan 0.000 0.500 213 L N 2.166 123.519 121.223 0.216 0.000 2.344 213 L HA 0.598 4.932 4.340 -0.011 0.000 0.272 213 L C -0.216 176.674 176.870 0.033 0.000 1.035 213 L CA -0.512 54.354 54.840 0.044 0.000 0.807 213 L CB 1.765 43.800 42.059 -0.041 0.000 1.237 213 L HN 0.905 nan 8.230 nan 0.000 0.442 214 Q N 3.017 122.778 119.800 -0.065 0.000 2.289 214 Q HA 0.468 4.801 4.340 -0.011 0.000 0.270 214 Q C -2.074 173.910 176.000 -0.027 0.000 1.038 214 Q CA -0.741 55.060 55.803 -0.004 0.000 0.812 214 Q CB 1.949 30.686 28.738 -0.003 0.000 1.300 214 Q HN 0.391 nan 8.270 nan 0.000 0.427 215 L N 3.833 125.094 121.223 0.062 0.000 2.388 215 L HA 0.495 4.828 4.340 -0.011 0.000 0.267 215 L C -0.525 176.410 176.870 0.108 0.000 0.995 215 L CA -0.128 54.765 54.840 0.087 0.000 0.864 215 L CB 1.431 43.574 42.059 0.140 0.000 1.216 215 L HN 0.589 nan 8.230 nan 0.000 0.430 216 R N 1.738 122.275 120.500 0.062 0.000 2.272 216 R HA 0.422 4.755 4.340 -0.011 0.000 0.334 216 R C 0.770 177.104 176.300 0.056 0.000 1.117 216 R CA -0.302 55.825 56.100 0.046 0.000 0.966 216 R CB 0.572 30.885 30.300 0.022 0.000 1.049 216 R HN 0.793 nan 8.270 nan 0.000 0.477 217 G N 1.381 110.219 108.800 0.063 0.000 2.474 217 G HA2 -0.163 3.790 3.960 -0.011 0.000 0.233 217 G HA3 -0.163 3.790 3.960 -0.011 0.000 0.233 217 G C 0.756 175.676 174.900 0.033 0.000 1.278 217 G CA -0.254 44.882 45.100 0.060 0.000 0.861 217 G HN 0.695 nan 8.290 nan 0.000 0.567 218 E N 0.192 120.410 120.200 0.029 0.000 2.267 218 E HA -0.153 4.191 4.350 -0.011 0.000 0.197 218 E C 1.689 178.295 176.600 0.010 0.000 0.998 218 E CA 1.966 58.376 56.400 0.017 0.000 0.830 218 E CB -0.122 29.584 29.700 0.011 0.000 0.751 218 E HN 0.718 nan 8.360 nan 0.000 0.491 219 D N -2.558 117.847 120.400 0.009 0.000 2.339 219 D HA 0.221 4.854 4.640 -0.011 0.000 0.217 219 D C 1.318 177.613 176.300 -0.008 0.000 1.050 219 D CA 0.503 54.503 54.000 0.000 0.000 0.856 219 D CB 0.508 41.308 40.800 -0.000 0.000 0.922 219 D HN 0.222 nan 8.370 nan 0.000 0.518 220 G N 0.284 109.080 108.800 -0.007 0.000 2.238 220 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.217 220 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.217 220 G C 0.596 175.478 174.900 -0.030 0.000 0.996 220 G CA 0.082 45.172 45.100 -0.016 0.000 0.632 220 G HN 0.678 nan 8.290 nan 0.000 0.503 221 S N -0.683 114.995 115.700 -0.037 0.000 2.617 221 S HA 0.740 5.203 4.470 -0.011 0.000 0.259 221 S C -0.049 174.513 174.600 -0.063 0.000 1.301 221 S CA 0.097 58.250 58.200 -0.077 0.000 0.984 221 S CB 2.347 65.480 63.200 -0.112 0.000 0.954 221 S HN 1.191 nan 8.310 nan 0.000 0.572 222 V N 0.582 120.421 119.914 -0.124 0.000 2.733 222 V HA 0.400 4.513 4.120 -0.011 0.000 0.306 222 V C -1.591 174.430 176.094 -0.121 0.000 1.084 222 V CA -0.599 61.663 62.300 -0.063 0.000 0.905 222 V CB 1.702 33.498 31.823 -0.045 0.000 1.010 222 V HN 1.002 nan 8.190 nan 0.000 0.424 223 W N 3.907 125.204 121.300 -0.005 0.000 2.417 223 W HA 0.532 5.186 4.660 -0.011 0.000 0.315 223 W C 0.223 176.749 176.519 0.012 0.000 1.045 223 W CA -0.250 57.097 57.345 0.004 0.000 1.221 223 W CB 1.393 30.854 29.460 0.001 0.000 1.309 223 W HN 0.434 nan 8.180 nan 0.000 0.453 224 N N 3.142 122.031 118.700 0.315 0.000 2.362 224 N HA 0.240 4.974 4.740 -0.011 0.000 0.298 224 N C -1.832 173.834 175.510 0.260 0.000 1.048 224 N CA -0.662 52.514 53.050 0.210 0.000 0.858 224 N CB 2.091 40.640 38.487 0.103 0.000 1.218 224 N HN 0.446 nan 8.380 nan 0.000 0.488 225 Y N 1.193 121.538 120.300 0.075 0.000 2.350 225 Y HA 0.443 4.986 4.550 -0.011 0.000 0.338 225 Y C -0.348 175.578 175.900 0.043 0.000 0.961 225 Y CA -0.616 57.513 58.100 0.049 0.000 1.100 225 Y CB 0.526 38.986 38.460 -0.000 0.000 1.179 225 Y HN 0.434 nan 8.280 nan 0.000 0.454 226 K N 7.238 127.313 120.400 -0.542 0.000 2.244 226 K HA 0.700 5.013 4.320 -0.011 0.000 0.260 226 K C -3.135 173.025 176.600 -0.734 0.000 0.951 226 K CA -1.868 54.155 56.287 -0.440 0.000 0.826 226 K CB 0.641 33.017 32.500 -0.206 0.000 1.108 226 K HN 0.605 nan 8.250 nan 0.000 0.433 227 P HA 0.523 nan 4.420 nan 0.000 0.278 227 P C -2.410 174.847 177.300 -0.071 0.000 1.266 227 P CA -0.948 62.054 63.100 -0.164 0.000 0.807 227 P CB 0.428 32.188 31.700 0.101 0.000 1.094 228 P HA 0.504 nan 4.420 nan 0.000 0.304 228 P C -0.594 176.757 177.300 0.085 0.000 1.310 228 P CA -0.306 62.823 63.100 0.049 0.000 0.796 228 P CB 0.317 32.073 31.700 0.094 0.000 1.297 238 S N 0.426 115.979 115.700 -0.244 0.000 1.794 238 S HA -0.349 4.114 4.470 -0.011 0.000 0.226 238 S C 0.454 174.953 174.600 -0.168 0.000 0.924 238 S CA 1.453 59.424 58.200 -0.381 0.000 1.546 238 S CB -1.715 61.095 63.200 -0.650 0.000 2.033 238 S HN 0.849 nan 8.310 nan 0.000 0.543 239 L N 1.482 122.652 121.223 -0.089 0.000 2.629 239 L HA 0.423 4.756 4.340 -0.011 0.000 0.230 239 L C 2.078 178.948 176.870 -0.000 0.000 1.151 239 L CA 0.177 54.995 54.840 -0.038 0.000 0.924 239 L CB -0.171 41.902 42.059 0.024 0.000 1.137 239 L HN 0.470 nan 8.230 nan 0.000 0.457 240 L N 0.122 121.316 121.223 -0.049 0.000 2.007 240 L HA -0.077 4.256 4.340 -0.011 0.000 0.205 240 L C -0.228 176.650 176.870 0.012 0.000 1.073 240 L CA 1.252 56.005 54.840 -0.144 0.000 0.744 240 L CB -1.246 40.628 42.059 -0.308 0.000 0.898 240 L HN 0.199 nan 8.230 nan 0.000 0.435 241 P HA -0.262 nan 4.420 nan 0.000 0.217 241 P C 1.227 178.632 177.300 0.175 0.000 1.162 241 P CA 1.782 64.995 63.100 0.187 0.000 0.901 241 P CB -0.064 31.729 31.700 0.155 0.000 0.793 242 H N -1.686 117.430 119.070 0.077 0.000 2.321 242 H HA -0.111 4.438 4.556 -0.011 0.000 0.300 242 H C 1.924 177.302 175.328 0.084 0.000 1.087 242 H CA 1.922 58.029 56.048 0.098 0.000 1.319 242 H CB -0.789 29.003 29.762 0.051 0.000 1.379 242 H HN -0.131 nan 8.280 nan 0.000 0.501 243 M N 0.343 119.911 119.600 -0.052 0.000 2.213 243 M HA -0.008 4.465 4.480 -0.011 0.000 0.263 243 M C 2.329 178.540 176.300 -0.148 0.000 1.062 243 M CA 1.572 56.759 55.300 -0.187 0.000 1.105 243 M CB -0.725 31.799 32.600 -0.127 0.000 1.385 243 M HN 0.474 nan 8.290 nan 0.000 0.417 244 A N -0.758 122.078 122.820 0.027 0.000 2.014 244 A HA -0.122 4.192 4.320 -0.011 0.000 0.218 244 A C 1.844 179.474 177.584 0.077 0.000 1.163 244 A CA 1.730 53.855 52.037 0.147 0.000 0.652 244 A CB -0.635 18.582 19.000 0.363 0.000 0.808 244 A HN 0.460 nan 8.150 nan 0.000 0.449 245 D N -0.880 119.556 120.400 0.061 0.000 2.162 245 D HA -0.087 4.546 4.640 -0.011 0.000 0.203 245 D C 1.839 178.208 176.300 0.115 0.000 0.967 245 D CA 1.536 55.632 54.000 0.159 0.000 0.840 245 D CB -0.289 40.665 40.800 0.258 0.000 0.972 245 D HN 0.444 nan 8.370 nan 0.000 0.482 246 M N 0.799 120.316 119.600 -0.138 0.000 2.117 246 M HA -0.113 4.361 4.480 -0.011 0.000 0.262 246 M C 2.039 178.080 176.300 -0.431 0.000 1.065 246 M CA 1.405 56.427 55.300 -0.464 0.000 1.114 246 M CB -0.317 31.961 32.600 -0.536 0.000 1.361 246 M HN -0.247 nan 8.290 nan 0.000 0.408 247 S N -0.294 115.156 115.700 -0.416 0.000 2.370 247 S HA -0.151 4.312 4.470 -0.011 0.000 0.226 247 S C 1.836 176.070 174.600 -0.610 0.000 1.033 247 S CA 1.904 59.718 58.200 -0.643 0.000 1.011 247 S CB -0.636 62.298 63.200 -0.443 0.000 0.852 247 S HN 0.665 nan 8.310 nan 0.000 0.457 248 T N 0.546 115.027 114.554 -0.122 0.000 2.777 248 T HA -0.093 4.250 4.350 -0.011 0.000 0.266 248 T C 1.543 176.269 174.700 0.044 0.000 1.040 248 T CA 1.289 63.450 62.100 0.101 0.000 1.141 248 T CB -0.406 68.555 68.868 0.155 0.000 0.868 248 T HN 0.528 nan 8.240 nan 0.000 0.444 249 Y N 1.579 121.811 120.300 -0.114 0.000 2.181 249 Y HA -0.136 4.407 4.550 -0.011 0.000 0.288 249 Y C 2.196 177.973 175.900 -0.205 0.000 1.146 249 Y CA 1.167 59.196 58.100 -0.118 0.000 1.164 249 Y CB -0.372 37.916 38.460 -0.286 0.000 0.982 249 Y HN 0.032 nan 8.280 nan 0.000 0.515 250 M N -0.695 118.649 119.600 -0.427 0.000 2.067 250 M HA -0.193 4.280 4.480 -0.011 0.000 0.260 250 M C 2.276 178.322 176.300 -0.422 0.000 1.069 250 M CA 1.622 56.599 55.300 -0.540 0.000 1.117 250 M CB -1.710 30.526 32.600 -0.607 0.000 1.334 250 M HN 0.347 nan 8.290 nan 0.000 0.407 251 F N 0.765 120.556 119.950 -0.266 0.000 2.065 251 F HA -0.313 4.210 4.527 -0.007 0.000 0.298 251 F C 2.516 178.186 175.800 -0.218 0.000 1.112 251 F CA 1.225 59.089 58.000 -0.228 0.000 1.212 251 F CB -0.524 38.362 39.000 -0.191 0.000 0.975 251 F HN 0.181 nan 8.300 nan 0.000 0.476 252 K N 0.140 120.536 120.400 -0.006 0.000 2.089 252 K HA -0.199 4.114 4.320 -0.011 0.000 0.210 252 K C 2.303 178.822 176.600 -0.134 0.000 1.048 252 K CA 1.357 57.606 56.287 -0.063 0.000 0.926 252 K CB -0.815 31.650 32.500 -0.058 0.000 0.714 252 K HN 0.393 nan 8.250 nan 0.000 0.448 253 G N 1.180 109.823 108.800 -0.261 0.000 2.404 253 G HA2 -0.205 3.748 3.960 -0.011 0.000 0.215 253 G HA3 -0.205 3.748 3.960 -0.011 0.000 0.215 253 G C 1.383 176.183 174.900 -0.168 0.000 1.174 253 G CA 0.381 45.323 45.100 -0.263 0.000 0.780 253 G HN 0.074 nan 8.290 nan 0.000 0.537 254 I N 1.135 121.588 120.570 -0.195 0.000 2.335 254 I HA -0.099 4.064 4.170 -0.011 0.000 0.251 254 I C 2.680 178.771 176.117 -0.043 0.000 1.129 254 I CA 0.899 62.115 61.300 -0.140 0.000 1.402 254 I CB -0.676 37.238 38.000 -0.143 0.000 1.069 254 I HN 0.207 nan 8.210 nan 0.000 0.424 255 I N -0.162 120.372 120.570 -0.061 0.000 2.406 255 I HA -0.194 3.969 4.170 -0.011 0.000 0.249 255 I C 2.391 178.472 176.117 -0.060 0.000 1.122 255 I CA 0.764 62.021 61.300 -0.073 0.000 1.431 255 I CB -0.234 37.737 38.000 -0.048 0.000 1.087 255 I HN 0.054 nan 8.210 nan 0.000 0.424 256 S N 0.891 116.571 115.700 -0.033 0.000 2.419 256 S HA -0.169 4.295 4.470 -0.011 0.000 0.233 256 S C 1.822 176.417 174.600 -0.008 0.000 1.016 256 S CA 1.123 59.312 58.200 -0.018 0.000 0.974 256 S CB -0.426 62.764 63.200 -0.018 0.000 0.786 256 S HN 0.411 nan 8.310 nan 0.000 0.492 257 F N 2.781 122.640 119.950 -0.150 0.000 2.102 257 F HA -0.084 4.435 4.527 -0.013 0.000 0.298 257 F C 2.315 177.999 175.800 -0.194 0.000 1.105 257 F CA 1.048 58.956 58.000 -0.154 0.000 1.239 257 F CB -0.815 38.068 39.000 -0.195 0.000 0.991 257 F HN 0.176 nan 8.300 nan 0.000 0.474 258 A N 0.351 122.928 122.820 -0.406 0.000 1.873 258 A HA -0.166 4.147 4.320 -0.011 0.000 0.215 258 A C 2.206 179.527 177.584 -0.437 0.000 1.186 258 A CA 1.643 53.170 52.037 -0.851 0.000 0.616 258 A CB -0.680 17.480 19.000 -1.400 0.000 0.823 258 A HN 0.447 nan 8.150 nan 0.000 0.442 259 K N -0.583 119.745 120.400 -0.119 0.000 2.442 259 K HA 0.024 4.338 4.320 -0.011 0.000 0.198 259 K C 1.379 178.016 176.600 0.062 0.000 1.042 259 K CA 0.936 57.301 56.287 0.129 0.000 0.958 259 K CB -0.063 32.494 32.500 0.095 0.000 0.766 259 K HN 0.313 nan 8.250 nan 0.000 0.474 260 V N 1.197 121.085 119.914 -0.043 0.000 3.650 260 V HA 0.071 4.184 4.120 -0.011 0.000 0.271 260 V C 0.162 176.234 176.094 -0.037 0.000 1.281 260 V CA 0.178 62.456 62.300 -0.038 0.000 1.120 260 V CB 0.131 31.922 31.823 -0.053 0.000 0.856 260 V HN 0.058 nan 8.190 nan 0.000 0.443 261 I N 1.528 122.072 120.570 -0.043 0.000 2.342 261 I HA 0.234 4.397 4.170 -0.011 0.000 0.291 261 I C 1.893 178.125 176.117 0.191 0.000 1.010 261 I CA 0.789 62.132 61.300 0.071 0.000 1.308 261 I CB 1.194 39.253 38.000 0.098 0.000 1.400 261 I HN 0.367 nan 8.210 nan 0.000 0.488 262 S N 6.314 122.069 115.700 0.092 0.000 2.359 262 S HA -0.287 4.176 4.470 -0.011 0.000 0.222 262 S C 1.785 176.404 174.600 0.031 0.000 1.038 262 S CA 1.427 59.602 58.200 -0.040 0.000 1.051 262 S CB -0.900 62.136 63.200 -0.273 0.000 0.944 262 S HN 0.614 nan 8.310 nan 0.000 0.433 263 Y N 0.722 121.132 120.300 0.183 0.000 2.241 263 Y HA -0.047 4.495 4.550 -0.012 0.000 0.286 263 Y C 2.260 178.405 175.900 0.409 0.000 1.166 263 Y CA 1.078 59.296 58.100 0.197 0.000 1.203 263 Y CB -0.838 37.660 38.460 0.064 0.000 0.977 263 Y HN 0.359 nan 8.280 nan 0.000 0.529 264 F N 0.403 120.662 119.950 0.515 0.000 2.179 264 F HA 0.016 4.535 4.527 -0.013 0.000 0.292 264 F C 2.504 178.398 175.800 0.158 0.000 1.089 264 F CA 0.985 59.198 58.000 0.355 0.000 1.295 264 F CB -0.320 38.771 39.000 0.152 0.000 1.041 264 F HN -0.248 nan 8.300 nan 0.000 0.487 265 R N 0.549 121.174 120.500 0.208 0.000 2.127 265 R HA -0.160 4.173 4.340 -0.011 0.000 0.238 265 R C 1.623 177.909 176.300 -0.023 0.000 1.134 265 R CA 1.732 57.869 56.100 0.063 0.000 0.975 265 R CB -1.057 29.292 30.300 0.082 0.000 0.865 265 R HN 0.521 nan 8.270 nan 0.000 0.447 266 D N -0.040 120.363 120.400 0.005 0.000 2.324 266 D HA 0.156 4.789 4.640 -0.011 0.000 0.235 266 D C 0.419 176.702 176.300 -0.028 0.000 1.095 266 D CA 0.313 54.304 54.000 -0.014 0.000 0.871 266 D CB -0.080 40.715 40.800 -0.009 0.000 0.906 266 D HN 0.105 nan 8.370 nan 0.000 0.522 267 L N -0.033 121.141 121.223 -0.082 0.000 2.358 267 L HA 0.476 4.809 4.340 -0.011 0.000 0.268 267 L C -1.900 174.897 176.870 -0.121 0.000 1.032 267 L CA -2.134 52.648 54.840 -0.096 0.000 0.805 267 L CB 1.855 43.820 42.059 -0.157 0.000 1.253 267 L HN -0.022 nan 8.230 nan 0.000 0.452 268 P HA 0.005 nan 4.420 nan 0.000 0.271 268 P C 0.799 178.036 177.300 -0.106 0.000 1.216 268 P CA -0.204 62.851 63.100 -0.075 0.000 0.776 268 P CB 1.065 32.738 31.700 -0.045 0.000 0.881 269 I N 2.988 123.507 120.570 -0.086 0.000 2.113 269 I HA -0.349 3.814 4.170 -0.011 0.000 0.242 269 I C 2.188 178.260 176.117 -0.076 0.000 1.057 269 I CA 2.157 63.407 61.300 -0.082 0.000 1.314 269 I CB -0.721 37.250 38.000 -0.048 0.000 1.022 269 I HN 0.420 nan 8.210 nan 0.000 0.408 270 E N 0.610 120.778 120.200 -0.054 0.000 2.130 270 E HA -0.278 4.065 4.350 -0.011 0.000 0.196 270 E C 1.822 178.394 176.600 -0.048 0.000 0.998 270 E CA 2.031 58.406 56.400 -0.041 0.000 0.806 270 E CB -0.443 29.239 29.700 -0.029 0.000 0.738 270 E HN 0.607 nan 8.360 nan 0.000 0.459 271 D N -0.429 119.932 120.400 -0.066 0.000 2.269 271 D HA -0.085 4.549 4.640 -0.011 0.000 0.208 271 D C 1.727 177.963 176.300 -0.106 0.000 0.963 271 D CA 0.611 54.571 54.000 -0.066 0.000 0.864 271 D CB -0.055 40.710 40.800 -0.058 0.000 0.936 271 D HN 0.395 nan 8.370 nan 0.000 0.505 272 Q N -0.232 119.455 119.800 -0.188 0.000 2.123 272 Q HA 0.009 4.343 4.340 -0.011 0.000 0.199 272 Q C 2.274 178.313 176.000 0.065 0.000 0.966 272 Q CA 0.621 56.282 55.803 -0.237 0.000 0.845 272 Q CB 0.229 28.733 28.738 -0.390 0.000 0.907 272 Q HN 0.336 nan 8.270 nan 0.000 0.439 273 I N 0.170 120.746 120.570 0.009 0.000 2.252 273 I HA -0.227 3.936 4.170 -0.011 0.000 0.245 273 I C 2.257 178.380 176.117 0.010 0.000 1.102 273 I CA 0.733 62.043 61.300 0.016 0.000 1.385 273 I CB -0.147 37.847 38.000 -0.011 0.000 1.064 273 I HN 0.056 nan 8.210 nan 0.000 0.414 274 S N 0.967 116.668 115.700 0.002 0.000 2.356 274 S HA -0.116 4.348 4.470 -0.011 0.000 0.223 274 S C 2.011 176.622 174.600 0.018 0.000 1.032 274 S CA 1.315 59.516 58.200 0.002 0.000 1.005 274 S CB -0.338 62.859 63.200 -0.005 0.000 0.867 274 S HN 0.316 nan 8.310 nan 0.000 0.449 275 L N 0.948 122.199 121.223 0.046 0.000 2.017 275 L HA -0.103 4.230 4.340 -0.011 0.000 0.208 275 L C 2.325 179.222 176.870 0.045 0.000 1.073 275 L CA 1.058 55.938 54.840 0.066 0.000 0.745 275 L CB -0.656 41.483 42.059 0.132 0.000 0.894 275 L HN 0.286 nan 8.230 nan 0.000 0.432 276 L N -0.157 121.106 121.223 0.068 0.000 1.970 276 L HA -0.252 4.081 4.340 -0.011 0.000 0.212 276 L C 2.640 179.481 176.870 -0.049 0.000 1.071 276 L CA 1.561 56.396 54.840 -0.010 0.000 0.751 276 L CB -0.512 41.549 42.059 0.004 0.000 0.889 276 L HN 0.201 nan 8.230 nan 0.000 0.432 277 K N -0.198 120.175 120.400 -0.045 0.000 2.218 277 K HA -0.166 4.148 4.320 -0.011 0.000 0.205 277 K C 1.984 178.583 176.600 -0.002 0.000 1.046 277 K CA 1.193 57.447 56.287 -0.054 0.000 0.933 277 K CB -0.364 32.115 32.500 -0.033 0.000 0.728 277 K HN 0.465 nan 8.250 nan 0.000 0.454 278 G N 0.280 109.085 108.800 0.008 0.000 2.395 278 G HA2 -0.141 3.812 3.960 -0.011 0.000 0.214 278 G HA3 -0.141 3.812 3.960 -0.011 0.000 0.214 278 G C 1.390 176.317 174.900 0.045 0.000 1.177 278 G CA 0.691 45.806 45.100 0.026 0.000 0.794 278 G HN 0.343 nan 8.290 nan 0.000 0.532 279 A N 0.306 123.140 122.820 0.024 0.000 2.220 279 A HA 0.673 4.986 4.320 -0.011 0.000 0.211 279 A C 2.519 180.129 177.584 0.045 0.000 1.176 279 A CA 1.291 53.346 52.037 0.029 0.000 0.834 279 A CB -0.258 18.734 19.000 -0.014 0.000 0.868 279 A HN 0.659 nan 8.150 nan 0.000 0.488 280 A N 0.290 123.126 122.820 0.026 0.000 1.894 280 A HA -0.283 4.031 4.320 -0.011 0.000 0.220 280 A C 1.937 179.684 177.584 0.271 0.000 1.237 280 A CA 2.124 54.201 52.037 0.068 0.000 0.660 280 A CB -1.078 17.792 19.000 -0.216 0.000 0.835 280 A HN 0.868 nan 8.150 nan 0.000 0.461 281 F N 0.936 121.006 119.950 0.200 0.000 2.091 281 F HA -0.222 4.300 4.527 -0.009 0.000 0.299 281 F C 2.277 178.096 175.800 0.031 0.000 1.103 281 F CA 2.458 60.578 58.000 0.200 0.000 1.228 281 F CB -0.495 38.605 39.000 0.167 0.000 0.984 281 F HN 0.449 nan 8.300 nan 0.000 0.477 282 E N 0.263 120.449 120.200 -0.023 0.000 2.077 282 E HA -0.217 4.127 4.350 -0.011 0.000 0.193 282 E C 2.312 178.799 176.600 -0.190 0.000 0.989 282 E CA 1.652 57.957 56.400 -0.158 0.000 0.800 282 E CB -0.399 29.289 29.700 -0.021 0.000 0.746 282 E HN 0.463 nan 8.360 nan 0.000 0.452 283 L N 0.332 121.470 121.223 -0.142 0.000 2.141 283 L HA -0.179 4.154 4.340 -0.011 0.000 0.209 283 L C 2.529 179.238 176.870 -0.268 0.000 1.094 283 L CA 0.531 55.254 54.840 -0.194 0.000 0.763 283 L CB -0.356 41.589 42.059 -0.189 0.000 0.908 283 L HN 0.309 nan 8.230 nan 0.000 0.437 284 C N -0.685 118.447 119.300 -0.280 0.000 2.453 284 C HA -0.120 4.334 4.460 -0.011 0.000 0.277 284 C C 2.866 177.668 174.990 -0.314 0.000 1.262 284 C CA 0.348 59.141 59.018 -0.375 0.000 1.718 284 C CB -0.603 26.843 27.740 -0.490 0.000 2.031 284 C HN 0.523 nan 8.230 nan 0.000 0.480 285 Q N 0.503 120.078 119.800 -0.375 0.000 2.167 285 Q HA -0.019 4.314 4.340 -0.011 0.000 0.202 285 Q C 2.166 178.217 176.000 0.085 0.000 0.970 285 Q CA 1.193 56.897 55.803 -0.166 0.000 0.855 285 Q CB -0.526 27.948 28.738 -0.440 0.000 0.911 285 Q HN 0.685 nan 8.270 nan 0.000 0.438 286 L N -0.176 121.040 121.223 -0.011 0.000 2.056 286 L HA -0.164 4.170 4.340 -0.011 0.000 0.207 286 L C 2.561 179.459 176.870 0.046 0.000 1.078 286 L CA 1.176 56.074 54.840 0.096 0.000 0.749 286 L CB -0.228 41.853 42.059 0.038 0.000 0.901 286 L HN 0.150 nan 8.230 nan 0.000 0.433 287 R N -1.283 119.152 120.500 -0.109 0.000 2.093 287 R HA -0.117 4.216 4.340 -0.011 0.000 0.224 287 R C 2.224 178.608 176.300 0.141 0.000 1.101 287 R CA 1.012 56.992 56.100 -0.199 0.000 0.979 287 R CB -0.264 29.612 30.300 -0.707 0.000 0.877 287 R HN 0.148 nan 8.270 nan 0.000 0.441 288 F N 2.243 122.202 119.950 0.015 0.000 2.269 288 F HA -0.133 4.388 4.527 -0.010 0.000 0.301 288 F C 2.033 178.053 175.800 0.365 0.000 1.082 288 F CA 1.082 59.178 58.000 0.160 0.000 1.360 288 F CB -0.364 38.614 39.000 -0.037 0.000 1.041 288 F HN 0.029 nan 8.300 nan 0.000 0.512 289 N N -0.244 118.730 118.700 0.458 0.000 2.309 289 N HA -0.156 4.577 4.740 -0.011 0.000 0.182 289 N C 1.666 177.293 175.510 0.196 0.000 1.018 289 N CA 1.714 55.029 53.050 0.440 0.000 0.876 289 N CB -0.050 38.695 38.487 0.430 0.000 0.972 289 N HN 0.411 nan 8.380 nan 0.000 0.434 290 T N -1.754 112.808 114.554 0.012 0.000 3.085 290 T HA -0.020 4.323 4.350 -0.011 0.000 0.263 290 T C 1.681 176.391 174.700 0.016 0.000 1.127 290 T CA 0.972 63.002 62.100 -0.118 0.000 1.103 290 T CB -0.235 68.466 68.868 -0.279 0.000 0.921 290 T HN 0.078 nan 8.240 nan 0.000 0.510 291 V N -2.497 117.477 119.914 0.100 0.000 3.483 291 V HA 0.519 4.632 4.120 -0.011 0.000 0.301 291 V C 0.228 176.314 176.094 -0.013 0.000 1.389 291 V CA -1.186 61.158 62.300 0.073 0.000 1.101 291 V CB -1.280 30.664 31.823 0.201 0.000 0.971 291 V HN 0.317 nan 8.190 nan 0.000 0.434 292 F N 2.752 122.551 119.950 -0.251 0.000 2.396 292 F HA 0.521 5.042 4.527 -0.010 0.000 0.343 292 F C 0.158 175.703 175.800 -0.425 0.000 1.104 292 F CA -1.300 56.350 58.000 -0.583 0.000 1.161 292 F CB 0.968 39.523 39.000 -0.742 0.000 1.146 292 F HN 0.216 nan 8.300 nan 0.000 0.522 293 N N 4.172 122.098 118.700 -1.290 0.000 2.511 293 N HA 0.484 5.217 4.740 -0.011 0.000 0.249 293 N C 0.220 174.882 175.510 -1.413 0.000 0.971 293 N CA -0.087 52.379 53.050 -0.972 0.000 0.938 293 N CB 1.397 39.553 38.487 -0.552 0.000 1.131 293 N HN 0.776 nan 8.380 nan 0.000 0.505 294 A N 2.756 124.956 122.820 -1.032 0.000 2.066 294 A HA -0.048 4.265 4.320 -0.011 0.000 0.218 294 A C 2.025 179.472 177.584 -0.229 0.000 1.157 294 A CA 1.704 53.345 52.037 -0.660 0.000 0.670 294 A CB -0.716 18.171 19.000 -0.189 0.000 0.804 294 A HN 0.792 nan 8.150 nan 0.000 0.453 295 E N -0.350 119.706 120.200 -0.239 0.000 2.028 295 E HA -0.166 4.177 4.350 -0.011 0.000 0.191 295 E C 2.026 178.555 176.600 -0.118 0.000 0.988 295 E CA 2.004 58.331 56.400 -0.122 0.000 0.799 295 E CB -1.386 28.245 29.700 -0.115 0.000 0.755 295 E HN 0.867 nan 8.360 nan 0.000 0.447 296 T N -3.849 110.587 114.554 -0.197 0.000 3.086 296 T HA 0.418 4.761 4.350 -0.011 0.000 0.250 296 T C 1.641 176.246 174.700 -0.158 0.000 1.074 296 T CA 1.061 63.072 62.100 -0.148 0.000 0.988 296 T CB 0.017 68.799 68.868 -0.143 0.000 0.988 296 T HN 1.453 nan 8.240 nan 0.000 0.530 297 G N 1.898 110.537 108.800 -0.269 0.000 2.323 297 G HA2 -0.180 3.773 3.960 -0.011 0.000 0.292 297 G HA3 -0.180 3.773 3.960 -0.011 0.000 0.292 297 G C 0.121 174.898 174.900 -0.205 0.000 1.040 297 G CA 0.627 45.612 45.100 -0.192 0.000 0.942 297 G HN 1.394 nan 8.290 nan 0.000 0.506 298 T N -2.962 111.333 114.554 -0.431 0.000 2.909 298 T HA 0.606 4.949 4.350 -0.011 0.000 0.299 298 T C -0.379 174.159 174.700 -0.270 0.000 1.073 298 T CA -0.990 60.999 62.100 -0.185 0.000 0.999 298 T CB 1.691 70.525 68.868 -0.058 0.000 1.098 298 T HN 0.438 nan 8.240 nan 0.000 0.477 299 W N 2.678 124.008 121.300 0.050 0.000 2.311 299 W HA 0.357 5.011 4.660 -0.010 0.000 0.317 299 W C 0.264 176.734 176.519 -0.081 0.000 1.065 299 W CA -0.505 56.779 57.345 -0.102 0.000 1.364 299 W CB 1.076 30.326 29.460 -0.350 0.000 1.233 299 W HN 0.879 nan 8.180 nan 0.000 0.409 300 E N 2.641 122.862 120.200 0.036 0.000 2.003 300 E HA 0.190 4.533 4.350 -0.011 0.000 0.279 300 E C -0.714 175.882 176.600 -0.006 0.000 1.132 300 E CA 0.078 56.478 56.400 -0.001 0.000 0.888 300 E CB 0.098 29.777 29.700 -0.034 0.000 1.056 300 E HN 0.230 nan 8.360 nan 0.000 0.399 301 C N 5.731 124.958 119.300 -0.121 0.000 2.842 301 C HA 0.747 5.200 4.460 -0.011 0.000 0.311 301 C C 1.098 175.962 174.990 -0.211 0.000 1.312 301 C CA -0.038 58.690 59.018 -0.484 0.000 1.651 301 C CB -0.904 26.200 27.740 -1.059 0.000 1.826 301 C HN 1.064 nan 8.230 nan 0.000 0.491 302 G N 2.796 111.652 108.800 0.094 0.000 2.543 302 G HA2 -0.274 3.679 3.960 -0.011 0.000 0.286 302 G HA3 -0.274 3.679 3.960 -0.011 0.000 0.286 302 G C 0.949 175.884 174.900 0.059 0.000 1.153 302 G CA 0.293 45.481 45.100 0.148 0.000 0.968 302 G HN 0.537 nan 8.290 nan 0.000 0.544 303 R N 0.436 120.979 120.500 0.072 0.000 2.299 303 R HA 0.410 4.743 4.340 -0.011 0.000 0.197 303 R C 1.389 177.692 176.300 0.005 0.000 0.971 303 R CA 0.955 57.082 56.100 0.046 0.000 1.030 303 R CB -0.479 29.865 30.300 0.073 0.000 0.932 303 R HN 0.955 nan 8.270 nan 0.000 0.477 304 L N 0.217 121.411 121.223 -0.048 0.000 2.343 304 L HA 0.600 4.933 4.340 -0.011 0.000 0.275 304 L C 0.151 176.874 176.870 -0.245 0.000 1.056 304 L CA -0.505 54.231 54.840 -0.174 0.000 0.804 304 L CB 1.754 43.675 42.059 -0.229 0.000 1.203 304 L HN -0.054 nan 8.230 nan 0.000 0.440 305 S N -0.142 115.357 115.700 -0.336 0.000 2.547 305 S HA 0.780 5.243 4.470 -0.011 0.000 0.281 305 S C -1.563 172.834 174.600 -0.338 0.000 1.118 305 S CA -0.213 57.853 58.200 -0.223 0.000 0.947 305 S CB 1.295 64.448 63.200 -0.080 0.000 1.053 305 S HN 0.580 nan 8.310 nan 0.000 0.482 306 Y N 1.008 121.418 120.300 0.183 0.000 2.555 306 Y HA 0.410 4.954 4.550 -0.010 0.000 0.326 306 Y C 0.273 176.378 175.900 0.342 0.000 0.984 306 Y CA -0.754 57.508 58.100 0.270 0.000 1.298 306 Y CB 0.987 39.642 38.460 0.325 0.000 1.094 306 Y HN 0.609 nan 8.280 nan 0.000 0.500 307 C N 5.064 124.559 119.300 0.325 0.000 2.401 307 C HA 0.568 5.021 4.460 -0.011 0.000 0.365 307 C C -0.219 174.945 174.990 0.291 0.000 1.250 307 C CA -0.709 58.457 59.018 0.248 0.000 2.131 307 C CB -0.310 27.510 27.740 0.133 0.000 2.445 307 C HN 0.650 nan 8.230 nan 0.000 0.550 308 L N 5.462 126.844 121.223 0.263 0.000 2.349 308 L HA 0.420 4.753 4.340 -0.011 0.000 0.275 308 L C 0.758 177.736 176.870 0.180 0.000 1.115 308 L CA 0.624 55.625 54.840 0.268 0.000 0.820 308 L CB 0.657 42.881 42.059 0.275 0.000 1.135 308 L HN 0.735 nan 8.230 nan 0.000 0.445 317 Q N -1.639 118.146 119.800 -0.026 0.000 2.135 317 Q HA 0.643 4.976 4.340 -0.011 0.000 0.222 317 Q C 0.853 176.850 176.000 -0.004 0.000 0.808 317 Q CA 0.578 56.361 55.803 -0.034 0.000 1.049 317 Q CB -0.392 28.331 28.738 -0.024 0.000 1.168 317 Q HN 0.972 nan 8.270 nan 0.000 0.483 318 L N 1.261 122.493 121.223 0.015 0.000 2.939 318 L HA 0.398 4.731 4.340 -0.011 0.000 0.239 318 L C 0.650 177.560 176.870 0.065 0.000 1.325 318 L CA 0.069 54.935 54.840 0.044 0.000 1.170 318 L CB -1.234 40.860 42.059 0.058 0.000 1.538 318 L HN 0.504 nan 8.230 nan 0.000 0.452 319 L N -2.414 118.832 121.223 0.039 0.000 2.715 319 L HA 0.269 4.602 4.340 -0.011 0.000 0.238 319 L C 2.017 178.938 176.870 0.084 0.000 1.212 319 L CA 0.842 55.725 54.840 0.072 0.000 1.017 319 L CB -1.599 40.459 42.059 -0.001 0.000 1.269 319 L HN 0.372 nan 8.230 nan 0.000 0.452 320 L N -0.521 120.746 121.223 0.073 0.000 2.610 320 L HA 0.177 4.510 4.340 -0.011 0.000 0.232 320 L C 1.082 178.004 176.870 0.086 0.000 1.149 320 L CA 1.010 55.889 54.840 0.065 0.000 0.872 320 L CB -0.822 41.267 42.059 0.049 0.000 0.992 320 L HN 0.352 nan 8.230 nan 0.000 0.447 321 E N -0.361 119.912 120.200 0.121 0.000 2.109 321 E HA 0.401 4.745 4.350 -0.011 0.000 0.278 321 E C -1.704 175.010 176.600 0.190 0.000 0.954 321 E CA -2.848 53.643 56.400 0.152 0.000 0.779 321 E CB 1.568 31.378 29.700 0.183 0.000 1.093 321 E HN 0.132 nan 8.360 nan 0.000 0.401 322 P HA -0.229 nan 4.420 nan 0.000 0.214 322 P C 1.195 178.654 177.300 0.265 0.000 1.169 322 P CA 1.368 64.585 63.100 0.195 0.000 0.908 322 P CB 0.028 31.822 31.700 0.156 0.000 0.791 323 M N -1.582 118.202 119.600 0.307 0.000 2.202 323 M HA -0.128 4.345 4.480 -0.011 0.000 0.262 323 M C 1.740 178.290 176.300 0.417 0.000 1.063 323 M CA 1.677 57.171 55.300 0.324 0.000 1.097 323 M CB -1.202 31.576 32.600 0.297 0.000 1.382 323 M HN -0.166 nan 8.290 nan 0.000 0.413 324 L N 0.471 121.923 121.223 0.382 0.000 2.044 324 L HA -0.145 4.189 4.340 -0.011 0.000 0.205 324 L C 2.370 179.507 176.870 0.445 0.000 1.075 324 L CA 1.904 56.995 54.840 0.418 0.000 0.747 324 L CB -1.321 40.961 42.059 0.372 0.000 0.903 324 L HN 0.426 nan 8.230 nan 0.000 0.435 325 K N -0.648 119.956 120.400 0.340 0.000 2.209 325 K HA -0.256 4.058 4.320 -0.011 0.000 0.204 325 K C 2.199 178.966 176.600 0.279 0.000 1.048 325 K CA 1.464 57.921 56.287 0.284 0.000 0.940 325 K CB -0.956 31.657 32.500 0.188 0.000 0.729 325 K HN 0.235 nan 8.250 nan 0.000 0.451 326 F N 2.404 122.439 119.950 0.141 0.000 2.113 326 F HA -0.160 4.361 4.527 -0.009 0.000 0.297 326 F C 2.378 178.178 175.800 -0.000 0.000 1.103 326 F CA 1.606 59.631 58.000 0.042 0.000 1.248 326 F CB -0.360 38.619 39.000 -0.035 0.000 0.999 326 F HN 0.150 nan 8.300 nan 0.000 0.475 327 H N -1.332 117.764 119.070 0.042 0.000 2.387 327 H HA -0.165 4.384 4.556 -0.012 0.000 0.299 327 H C 2.184 177.402 175.328 -0.183 0.000 1.090 327 H CA 2.231 58.155 56.048 -0.207 0.000 1.332 327 H CB -0.671 28.804 29.762 -0.478 0.000 1.386 327 H HN 0.372 nan 8.280 nan 0.000 0.516 328 Y N 0.020 120.379 120.300 0.099 0.000 2.220 328 Y HA -0.152 4.391 4.550 -0.012 0.000 0.291 328 Y C 2.983 178.904 175.900 0.035 0.000 1.129 328 Y CA 0.774 58.964 58.100 0.150 0.000 1.161 328 Y CB -0.164 38.381 38.460 0.142 0.000 0.997 328 Y HN 0.042 nan 8.280 nan 0.000 0.522 329 M N -1.042 118.626 119.600 0.115 0.000 2.067 329 M HA -0.223 4.250 4.480 -0.011 0.000 0.260 329 M C 2.181 178.419 176.300 -0.104 0.000 1.069 329 M CA 1.544 56.844 55.300 -0.001 0.000 1.117 329 M CB -0.512 32.067 32.600 -0.033 0.000 1.334 329 M HN 0.313 nan 8.290 nan 0.000 0.407 330 L N 0.567 121.604 121.223 -0.309 0.000 2.083 330 L HA -0.155 4.178 4.340 -0.011 0.000 0.209 330 L C 2.214 179.036 176.870 -0.081 0.000 1.083 330 L CA 1.896 56.548 54.840 -0.312 0.000 0.752 330 L CB -0.651 41.043 42.059 -0.608 0.000 0.899 330 L HN 0.079 nan 8.230 nan 0.000 0.433 331 K N -0.197 120.210 120.400 0.012 0.000 2.211 331 K HA -0.197 4.116 4.320 -0.011 0.000 0.203 331 K C 2.141 178.790 176.600 0.082 0.000 1.050 331 K CA 1.293 57.646 56.287 0.111 0.000 0.945 331 K CB -0.107 32.490 32.500 0.162 0.000 0.732 331 K HN 0.198 nan 8.250 nan 0.000 0.451 332 K N 0.222 120.663 120.400 0.069 0.000 2.097 332 K HA 0.036 4.349 4.320 -0.011 0.000 0.205 332 K C 1.543 178.177 176.600 0.056 0.000 1.050 332 K CA 1.022 57.350 56.287 0.069 0.000 0.938 332 K CB -0.106 32.438 32.500 0.074 0.000 0.718 332 K HN 0.136 nan 8.250 nan 0.000 0.442 333 L N 1.012 122.250 121.223 0.026 0.000 2.447 333 L HA -0.130 4.203 4.340 -0.011 0.000 0.225 333 L C 0.274 177.164 176.870 0.034 0.000 1.148 333 L CA 0.702 55.555 54.840 0.021 0.000 0.808 333 L CB -0.573 41.460 42.059 -0.044 0.000 0.928 333 L HN 0.370 nan 8.230 nan 0.000 0.448 334 Q N 0.651 120.485 119.800 0.056 0.000 2.443 334 Q HA -0.199 4.135 4.340 -0.011 0.000 0.337 334 Q C -0.326 175.718 176.000 0.074 0.000 1.401 334 Q CA 0.203 56.063 55.803 0.096 0.000 0.943 334 Q CB -1.590 27.222 28.738 0.123 0.000 1.177 334 Q HN 0.496 nan 8.270 nan 0.000 0.394 335 L N 0.064 121.281 121.223 -0.009 0.000 2.472 335 L HA 0.227 4.560 4.340 -0.011 0.000 0.260 335 L C 1.039 178.021 176.870 0.187 0.000 1.209 335 L CA -0.214 54.555 54.840 -0.117 0.000 0.817 335 L CB 0.313 42.066 42.059 -0.510 0.000 1.106 335 L HN 0.311 nan 8.230 nan 0.000 0.479 336 H N -0.109 118.986 119.070 0.042 0.000 2.495 336 H HA 0.113 4.662 4.556 -0.011 0.000 0.350 336 H C 0.344 175.778 175.328 0.176 0.000 1.202 336 H CA -1.040 55.079 56.048 0.118 0.000 1.322 336 H CB 1.516 31.349 29.762 0.118 0.000 1.544 336 H HN 0.553 nan 8.280 nan 0.000 0.565 337 E N 1.552 121.931 120.200 0.299 0.000 2.118 337 E HA -0.188 4.155 4.350 -0.011 0.000 0.195 337 E C 1.621 178.308 176.600 0.146 0.000 0.992 337 E CA 1.238 57.781 56.400 0.238 0.000 0.804 337 E CB -0.035 29.743 29.700 0.131 0.000 0.741 337 E HN 0.609 nan 8.360 nan 0.000 0.458 338 E N 1.180 121.394 120.200 0.025 0.000 2.038 338 E HA -0.191 4.152 4.350 -0.011 0.000 0.195 338 E C 2.039 178.519 176.600 -0.200 0.000 1.000 338 E CA 1.364 57.659 56.400 -0.176 0.000 0.803 338 E CB -0.235 29.121 29.700 -0.573 0.000 0.750 338 E HN 0.339 nan 8.360 nan 0.000 0.448 339 E N -0.640 119.422 120.200 -0.231 0.000 2.085 339 E HA -0.199 4.144 4.350 -0.011 0.000 0.194 339 E C 1.939 178.480 176.600 -0.099 0.000 0.994 339 E CA 1.149 57.435 56.400 -0.191 0.000 0.801 339 E CB -0.235 29.329 29.700 -0.226 0.000 0.743 339 E HN 0.363 nan 8.360 nan 0.000 0.453 340 Y N 0.049 120.330 120.300 -0.032 0.000 2.145 340 Y HA -0.246 4.297 4.550 -0.012 0.000 0.286 340 Y C 2.514 178.384 175.900 -0.050 0.000 1.145 340 Y CA 1.243 59.331 58.100 -0.020 0.000 1.148 340 Y CB -0.380 38.088 38.460 0.012 0.000 0.981 340 Y HN 0.053 nan 8.280 nan 0.000 0.507 341 V N -1.703 118.285 119.914 0.123 0.000 2.626 341 V HA -0.220 3.893 4.120 -0.011 0.000 0.252 341 V C 1.867 177.980 176.094 0.032 0.000 1.067 341 V CA 1.510 63.846 62.300 0.059 0.000 1.081 341 V CB -0.895 30.999 31.823 0.118 0.000 0.686 341 V HN 0.418 nan 8.190 nan 0.000 0.468 342 L N -0.889 120.334 121.223 -0.001 0.000 2.072 342 L HA -0.054 4.279 4.340 -0.011 0.000 0.205 342 L C 2.841 179.700 176.870 -0.018 0.000 1.079 342 L CA 2.097 56.920 54.840 -0.028 0.000 0.752 342 L CB -0.341 41.714 42.059 -0.006 0.000 0.906 342 L HN 0.262 nan 8.230 nan 0.000 0.436 343 M N -1.097 118.507 119.600 0.007 0.000 2.149 343 M HA -0.279 4.194 4.480 -0.011 0.000 0.261 343 M C 2.266 178.573 176.300 0.011 0.000 1.064 343 M CA 1.756 57.071 55.300 0.024 0.000 1.102 343 M CB -0.433 32.182 32.600 0.024 0.000 1.369 343 M HN 0.285 nan 8.290 nan 0.000 0.408 344 Q N -0.117 119.675 119.800 -0.014 0.000 2.170 344 Q HA -0.142 4.191 4.340 -0.011 0.000 0.203 344 Q C 2.243 178.245 176.000 0.002 0.000 0.976 344 Q CA 1.552 57.324 55.803 -0.051 0.000 0.858 344 Q CB -0.251 28.372 28.738 -0.192 0.000 0.907 344 Q HN 0.600 nan 8.270 nan 0.000 0.433 345 A N 0.907 123.692 122.820 -0.058 0.000 1.854 345 A HA -0.152 4.161 4.320 -0.011 0.000 0.214 345 A C 2.035 179.627 177.584 0.012 0.000 1.192 345 A CA 1.018 52.928 52.037 -0.212 0.000 0.611 345 A CB -0.615 17.755 19.000 -1.051 0.000 0.832 345 A HN 0.260 nan 8.150 nan 0.000 0.442 346 I N -0.250 120.335 120.570 0.025 0.000 2.151 346 I HA -0.284 3.879 4.170 -0.011 0.000 0.243 346 I C 2.865 179.076 176.117 0.157 0.000 1.080 346 I CA 1.775 63.176 61.300 0.169 0.000 1.339 346 I CB -0.234 37.856 38.000 0.149 0.000 1.039 346 I HN 0.409 nan 8.210 nan 0.000 0.409 347 S N 0.590 116.341 115.700 0.085 0.000 2.368 347 S HA -0.184 4.279 4.470 -0.011 0.000 0.225 347 S C 2.021 176.648 174.600 0.044 0.000 1.030 347 S CA 1.434 59.668 58.200 0.057 0.000 0.999 347 S CB -0.375 62.836 63.200 0.018 0.000 0.844 347 S HN 0.344 nan 8.310 nan 0.000 0.459 348 L N 0.615 121.840 121.223 0.003 0.000 2.017 348 L HA 0.223 4.556 4.340 -0.011 0.000 0.208 348 L C 0.328 177.122 176.870 -0.127 0.000 1.073 348 L CA 1.672 56.434 54.840 -0.130 0.000 0.745 348 L CB -0.683 41.186 42.059 -0.316 0.000 0.894 348 L HN 0.335 nan 8.230 nan 0.000 0.432 349 F N 0.764 120.797 119.950 0.138 0.000 2.626 349 F HA 0.297 4.818 4.527 -0.011 0.000 0.353 349 F C 0.607 176.504 175.800 0.161 0.000 1.230 349 F CA -0.253 57.868 58.000 0.200 0.000 1.298 349 F CB -0.476 38.701 39.000 0.294 0.000 1.670 349 F HN -0.127 nan 8.300 nan 0.000 0.633 350 S N 2.776 118.610 115.700 0.223 0.000 2.437 350 S HA 0.275 4.738 4.470 -0.011 0.000 0.305 350 S C -1.658 173.031 174.600 0.149 0.000 1.109 350 S CA -1.109 57.193 58.200 0.170 0.000 1.099 350 S CB 1.621 64.885 63.200 0.106 0.000 1.004 350 S HN 0.164 nan 8.310 nan 0.000 0.475 351 P HA 0.090 nan 4.420 nan 0.000 0.224 351 P C 0.495 177.784 177.300 -0.019 0.000 1.157 351 P CA 0.681 63.878 63.100 0.163 0.000 0.799 351 P CB -0.246 31.667 31.700 0.355 0.000 0.809 352 D N 0.551 120.962 120.400 0.018 0.000 2.977 352 D HA 0.134 4.767 4.640 -0.011 0.000 0.241 352 D C 0.241 176.520 176.300 -0.034 0.000 1.206 352 D CA -0.164 53.817 54.000 -0.032 0.000 0.902 352 D CB -0.999 39.815 40.800 0.023 0.000 1.131 352 D HN 0.102 nan 8.370 nan 0.000 0.447 353 R N -0.026 120.442 120.500 -0.053 0.000 2.575 353 R HA 0.453 4.786 4.340 -0.011 0.000 0.293 353 R C -2.806 173.466 176.300 -0.046 0.000 0.983 353 R CA -1.722 54.360 56.100 -0.030 0.000 0.887 353 R CB 2.280 32.581 30.300 0.001 0.000 1.184 353 R HN 0.025 nan 8.270 nan 0.000 0.445 354 P HA -0.080 nan 4.420 nan 0.000 0.259 354 P C 0.306 177.587 177.300 -0.032 0.000 1.155 354 P CA 1.534 64.613 63.100 -0.036 0.000 0.759 354 P CB 0.482 32.166 31.700 -0.025 0.000 0.753 355 G N 1.657 110.435 108.800 -0.036 0.000 2.143 355 G HA2 -0.230 3.723 3.960 -0.011 0.000 0.248 355 G HA3 -0.230 3.723 3.960 -0.011 0.000 0.248 355 G C 0.129 175.016 174.900 -0.023 0.000 0.991 355 G CA -0.216 44.868 45.100 -0.026 0.000 0.689 355 G HN 0.537 nan 8.290 nan 0.000 0.522 356 V N 1.844 121.738 119.914 -0.033 0.000 2.405 356 V HA 0.314 4.427 4.120 -0.011 0.000 0.264 356 V C 1.858 177.955 176.094 0.004 0.000 1.048 356 V CA 0.001 62.293 62.300 -0.014 0.000 0.966 356 V CB 1.114 32.927 31.823 -0.016 0.000 1.015 356 V HN 0.318 nan 8.190 nan 0.000 0.477 357 L N 3.109 124.344 121.223 0.020 0.000 2.049 357 L HA 0.004 4.337 4.340 -0.011 0.000 0.203 357 L C 1.623 178.536 176.870 0.071 0.000 1.074 357 L CA 0.785 55.646 54.840 0.035 0.000 0.749 357 L CB -0.265 41.804 42.059 0.017 0.000 0.907 357 L HN 0.570 nan 8.230 nan 0.000 0.439 358 Q N 0.254 120.096 119.800 0.070 0.000 2.380 358 Q HA -0.083 4.250 4.340 -0.011 0.000 0.254 358 Q C 1.135 177.224 176.000 0.149 0.000 0.927 358 Q CA 0.346 56.202 55.803 0.088 0.000 0.950 358 Q CB -0.828 27.949 28.738 0.066 0.000 1.206 358 Q HN 0.508 nan 8.270 nan 0.000 0.414 359 H N 0.719 119.812 119.070 0.037 0.000 2.368 359 H HA -0.341 4.210 4.556 -0.008 0.000 0.292 359 H C 2.118 177.475 175.328 0.048 0.000 1.117 359 H CA 2.323 58.397 56.048 0.044 0.000 1.231 359 H CB 0.639 30.420 29.762 0.032 0.000 1.359 359 H HN 0.448 nan 8.280 nan 0.000 0.490 360 R N 0.247 120.782 120.500 0.058 0.000 2.062 360 R HA -0.036 4.297 4.340 -0.011 0.000 0.229 360 R C 2.605 178.920 176.300 0.025 0.000 1.128 360 R CA 1.283 57.365 56.100 -0.031 0.000 0.960 360 R CB -1.154 29.120 30.300 -0.043 0.000 0.855 360 R HN 0.261 nan 8.270 nan 0.000 0.432 361 V N 1.144 121.090 119.914 0.054 0.000 2.261 361 V HA -0.226 3.887 4.120 -0.011 0.000 0.246 361 V C 2.641 178.791 176.094 0.093 0.000 1.047 361 V CA 1.884 64.219 62.300 0.058 0.000 1.015 361 V CB -0.887 30.975 31.823 0.066 0.000 0.642 361 V HN 0.358 nan 8.190 nan 0.000 0.446 362 V N 0.868 120.878 119.914 0.160 0.000 2.453 362 V HA -0.335 3.778 4.120 -0.011 0.000 0.252 362 V C 2.258 178.475 176.094 0.204 0.000 1.068 362 V CA 2.488 64.936 62.300 0.245 0.000 1.070 362 V CB -0.984 30.998 31.823 0.265 0.000 0.664 362 V HN 0.627 nan 8.190 nan 0.000 0.461 363 D N 0.095 120.585 120.400 0.151 0.000 2.103 363 D HA -0.112 4.521 4.640 -0.011 0.000 0.199 363 D C 2.427 178.760 176.300 0.055 0.000 0.978 363 D CA 1.659 55.728 54.000 0.115 0.000 0.829 363 D CB -0.086 40.758 40.800 0.072 0.000 0.981 363 D HN 0.441 nan 8.370 nan 0.000 0.464 364 Q N 0.415 120.224 119.800 0.015 0.000 2.084 364 Q HA -0.067 4.266 4.340 -0.011 0.000 0.202 364 Q C 2.481 178.426 176.000 -0.093 0.000 0.978 364 Q CA 1.549 57.333 55.803 -0.031 0.000 0.844 364 Q CB -1.206 27.510 28.738 -0.037 0.000 0.898 364 Q HN 0.490 nan 8.270 nan 0.000 0.426 365 L N -0.069 121.084 121.223 -0.117 0.000 2.012 365 L HA -0.295 4.038 4.340 -0.011 0.000 0.210 365 L C 3.072 179.769 176.870 -0.289 0.000 1.073 365 L CA 2.158 56.800 54.840 -0.330 0.000 0.748 365 L CB -0.375 41.482 42.059 -0.336 0.000 0.891 365 L HN 0.624 nan 8.230 nan 0.000 0.431 366 Q N 0.020 119.840 119.800 0.035 0.000 2.096 366 Q HA -0.292 4.041 4.340 -0.011 0.000 0.204 366 Q C 2.121 178.195 176.000 0.123 0.000 0.982 366 Q CA 1.999 57.928 55.803 0.211 0.000 0.850 366 Q CB -0.020 28.861 28.738 0.238 0.000 0.901 366 Q HN 0.485 nan 8.270 nan 0.000 0.422 367 E N -0.177 120.047 120.200 0.041 0.000 2.110 367 E HA -0.239 4.104 4.350 -0.011 0.000 0.193 367 E C 1.969 178.552 176.600 -0.028 0.000 0.988 367 E CA 1.157 57.576 56.400 0.032 0.000 0.804 367 E CB 0.077 29.785 29.700 0.012 0.000 0.745 367 E HN 0.466 nan 8.360 nan 0.000 0.458 368 Q N -0.527 119.178 119.800 -0.158 0.000 2.084 368 Q HA -0.146 4.188 4.340 -0.011 0.000 0.202 368 Q C 2.027 177.894 176.000 -0.222 0.000 0.978 368 Q CA 1.642 57.291 55.803 -0.256 0.000 0.844 368 Q CB -0.158 28.308 28.738 -0.454 0.000 0.898 368 Q HN 0.370 nan 8.270 nan 0.000 0.426 369 F N 0.348 120.229 119.950 -0.115 0.000 2.134 369 F HA -0.215 4.304 4.527 -0.012 0.000 0.299 369 F C 2.443 178.244 175.800 0.002 0.000 1.097 369 F CA 0.601 58.550 58.000 -0.084 0.000 1.264 369 F CB -0.195 38.758 39.000 -0.078 0.000 1.001 369 F HN 0.111 nan 8.300 nan 0.000 0.479 370 A N 0.265 123.227 122.820 0.238 0.000 1.930 370 A HA -0.135 4.178 4.320 -0.011 0.000 0.217 370 A C 2.108 179.725 177.584 0.055 0.000 1.175 370 A CA 1.266 53.459 52.037 0.261 0.000 0.627 370 A CB -0.669 18.528 19.000 0.327 0.000 0.815 370 A HN 0.264 nan 8.150 nan 0.000 0.443 371 I N 0.072 120.637 120.570 -0.008 0.000 2.202 371 I HA -0.160 4.003 4.170 -0.011 0.000 0.242 371 I C 2.520 178.571 176.117 -0.111 0.000 1.091 371 I CA 1.941 63.177 61.300 -0.107 0.000 1.368 371 I CB -1.988 35.970 38.000 -0.071 0.000 1.058 371 I HN 0.227 nan 8.210 nan 0.000 0.410 372 T N 1.849 116.384 114.554 -0.031 0.000 2.720 372 T HA -0.190 4.154 4.350 -0.011 0.000 0.268 372 T C 1.955 176.677 174.700 0.038 0.000 1.037 372 T CA 1.409 63.520 62.100 0.017 0.000 1.144 372 T CB -0.463 68.443 68.868 0.064 0.000 0.864 372 T HN 0.172 nan 8.240 nan 0.000 0.444 373 L N 1.509 122.754 121.223 0.036 0.000 1.994 373 L HA 0.004 4.337 4.340 -0.011 0.000 0.208 373 L C 2.372 179.209 176.870 -0.055 0.000 1.071 373 L CA 1.960 56.835 54.840 0.059 0.000 0.745 373 L CB -0.696 41.462 42.059 0.167 0.000 0.892 373 L HN 0.095 nan 8.230 nan 0.000 0.431 374 K N -1.123 119.008 120.400 -0.449 0.000 2.113 374 K HA -0.183 4.130 4.320 -0.011 0.000 0.208 374 K C 1.994 178.421 176.600 -0.287 0.000 1.047 374 K CA 1.820 57.632 56.287 -0.791 0.000 0.928 374 K CB -0.101 31.590 32.500 -1.347 0.000 0.716 374 K HN 0.438 nan 8.250 nan 0.000 0.446 375 S N -0.297 115.304 115.700 -0.166 0.000 2.357 375 S HA -0.129 4.335 4.470 -0.011 0.000 0.221 375 S C 1.547 176.139 174.600 -0.013 0.000 1.031 375 S CA 0.960 59.116 58.200 -0.074 0.000 0.982 375 S CB -0.470 62.704 63.200 -0.043 0.000 0.853 375 S HN 0.441 nan 8.310 nan 0.000 0.458 376 Y N 2.799 123.061 120.300 -0.062 0.000 2.165 376 Y HA -0.198 4.346 4.550 -0.011 0.000 0.286 376 Y C 1.896 177.770 175.900 -0.042 0.000 1.155 376 Y CA 1.314 59.397 58.100 -0.028 0.000 1.164 376 Y CB -0.348 38.110 38.460 -0.003 0.000 0.978 376 Y HN 0.131 nan 8.280 nan 0.000 0.513 377 I N 1.171 121.800 120.570 0.097 0.000 2.127 377 I HA -0.301 3.863 4.170 -0.011 0.000 0.241 377 I C 2.313 178.386 176.117 -0.074 0.000 1.075 377 I CA 2.222 63.529 61.300 0.012 0.000 1.334 377 I CB -1.660 36.376 38.000 0.060 0.000 1.040 377 I HN 0.495 nan 8.210 nan 0.000 0.405 378 E N 0.314 120.474 120.200 -0.066 0.000 2.347 378 E HA -0.133 4.210 4.350 -0.011 0.000 0.196 378 E C 2.097 178.644 176.600 -0.089 0.000 1.008 378 E CA 1.080 57.440 56.400 -0.066 0.000 0.852 378 E CB -0.386 29.280 29.700 -0.056 0.000 0.783 378 E HN 0.435 nan 8.360 nan 0.000 0.505 379 C N 0.605 119.824 119.300 -0.135 0.000 2.563 379 C HA 0.175 4.628 4.460 -0.011 0.000 0.268 379 C C 1.190 176.067 174.990 -0.188 0.000 1.365 379 C CA 0.174 59.104 59.018 -0.148 0.000 1.754 379 C CB -0.923 26.722 27.740 -0.157 0.000 1.932 379 C HN 0.475 nan 8.230 nan 0.000 0.536 380 N N -0.057 118.489 118.700 -0.257 0.000 2.143 380 N HA 0.111 4.844 4.740 -0.011 0.000 0.222 380 N C -0.028 175.418 175.510 -0.107 0.000 1.264 380 N CA 0.007 52.924 53.050 -0.223 0.000 0.897 380 N CB 0.276 38.510 38.487 -0.421 0.000 1.092 380 N HN 0.409 nan 8.380 nan 0.000 0.516 381 R N 0.737 121.186 120.500 -0.084 0.000 2.687 381 R HA 0.236 4.569 4.340 -0.011 0.000 0.264 381 R C -2.277 174.068 176.300 0.075 0.000 1.715 381 R CA -0.945 55.165 56.100 0.016 0.000 1.633 381 R CB 1.290 31.503 30.300 -0.144 0.000 1.353 381 R HN 0.031 nan 8.270 nan 0.000 0.653 382 P HA -0.103 nan 4.420 nan 0.000 0.241 382 P C -0.407 176.900 177.300 0.010 0.000 1.191 382 P CA 0.501 63.610 63.100 0.015 0.000 0.771 382 P CB 0.465 32.163 31.700 -0.003 0.000 0.929 383 Q N 0.191 120.016 119.800 0.043 0.000 2.327 383 Q HA 0.173 4.506 4.340 -0.011 0.000 0.254 383 Q C -1.952 173.982 176.000 -0.109 0.000 0.952 383 Q CA -2.064 53.715 55.803 -0.041 0.000 0.884 383 Q CB -0.372 28.322 28.738 -0.073 0.000 1.224 383 Q HN -0.003 nan 8.270 nan 0.000 0.422 384 P HA -0.252 nan 4.420 nan 0.000 0.218 384 P C 1.097 178.306 177.300 -0.152 0.000 1.152 384 P CA 2.697 65.724 63.100 -0.121 0.000 0.857 384 P CB 0.002 31.649 31.700 -0.088 0.000 0.787 385 A N -1.217 121.463 122.820 -0.234 0.000 2.019 385 A HA -0.216 4.098 4.320 -0.011 0.000 0.219 385 A C 1.485 178.929 177.584 -0.233 0.000 1.164 385 A CA 1.541 53.414 52.037 -0.273 0.000 0.644 385 A CB -1.607 17.151 19.000 -0.403 0.000 0.805 385 A HN 0.397 nan 8.150 nan 0.000 0.449 386 H N -1.210 117.840 119.070 -0.033 0.000 2.517 386 H HA 0.217 4.766 4.556 -0.011 0.000 0.282 386 H C 0.198 175.485 175.328 -0.069 0.000 1.023 386 H CA -0.589 55.439 56.048 -0.033 0.000 1.169 386 H CB 0.198 29.941 29.762 -0.032 0.000 1.454 386 H HN 0.304 nan 8.280 nan 0.000 0.556 387 R N 0.499 120.950 120.500 -0.082 0.000 2.491 387 R HA 0.064 4.397 4.340 -0.011 0.000 0.283 387 R C -0.289 175.857 176.300 -0.258 0.000 1.072 387 R CA 0.197 56.090 56.100 -0.345 0.000 1.048 387 R CB 0.181 30.108 30.300 -0.623 0.000 0.983 387 R HN 0.404 nan 8.270 nan 0.000 0.450 388 F N -0.522 119.478 119.950 0.083 0.000 2.794 388 F HA -0.314 4.206 4.527 -0.011 0.000 0.335 388 F C 1.294 177.141 175.800 0.077 0.000 0.653 388 F CA -0.112 57.933 58.000 0.076 0.000 1.266 388 F CB -1.174 37.853 39.000 0.045 0.000 1.666 388 F HN 0.473 nan 8.300 nan 0.000 0.314 389 L N 0.612 121.961 121.223 0.209 0.000 2.012 389 L HA -0.190 4.143 4.340 -0.011 0.000 0.210 389 L C 2.253 179.222 176.870 0.166 0.000 1.073 389 L CA 2.518 57.453 54.840 0.159 0.000 0.748 389 L CB -0.894 41.237 42.059 0.120 0.000 0.891 389 L HN 0.291 nan 8.230 nan 0.000 0.431 390 F N -0.437 119.557 119.950 0.072 0.000 2.126 390 F HA -0.238 4.282 4.527 -0.011 0.000 0.299 390 F C 2.071 177.916 175.800 0.075 0.000 1.096 390 F CA 1.800 59.837 58.000 0.063 0.000 1.255 390 F CB -0.473 38.567 39.000 0.067 0.000 0.997 390 F HN 0.097 nan 8.300 nan 0.000 0.479 391 L N -0.105 121.052 121.223 -0.111 0.000 2.109 391 L HA -0.170 4.163 4.340 -0.011 0.000 0.207 391 L C 2.525 179.314 176.870 -0.134 0.000 1.086 391 L CA 1.165 55.878 54.840 -0.212 0.000 0.760 391 L CB -0.565 41.484 42.059 -0.016 0.000 0.910 391 L HN 0.035 nan 8.230 nan 0.000 0.437 392 K N -0.035 120.350 120.400 -0.025 0.000 2.026 392 K HA -0.165 4.148 4.320 -0.011 0.000 0.208 392 K C 2.071 178.645 176.600 -0.043 0.000 1.048 392 K CA 1.145 57.425 56.287 -0.012 0.000 0.929 392 K CB -0.149 32.370 32.500 0.033 0.000 0.713 392 K HN 0.138 nan 8.250 nan 0.000 0.439 393 I N 1.133 121.666 120.570 -0.062 0.000 2.118 393 I HA -0.295 3.868 4.170 -0.011 0.000 0.241 393 I C 2.422 178.488 176.117 -0.085 0.000 1.070 393 I CA 1.593 62.855 61.300 -0.063 0.000 1.327 393 I CB -0.806 37.170 38.000 -0.040 0.000 1.034 393 I HN 0.201 nan 8.210 nan 0.000 0.405 394 M N 0.661 120.131 119.600 -0.218 0.000 2.108 394 M HA -0.142 4.331 4.480 -0.011 0.000 0.261 394 M C 2.314 178.556 176.300 -0.096 0.000 1.066 394 M CA 2.103 57.272 55.300 -0.218 0.000 1.107 394 M CB -0.887 31.448 32.600 -0.441 0.000 1.356 394 M HN 0.283 nan 8.290 nan 0.000 0.406 395 A N -0.640 122.133 122.820 -0.078 0.000 1.898 395 A HA -0.159 4.154 4.320 -0.011 0.000 0.216 395 A C 2.125 179.732 177.584 0.037 0.000 1.181 395 A CA 1.644 53.669 52.037 -0.021 0.000 0.620 395 A CB -0.531 18.458 19.000 -0.019 0.000 0.819 395 A HN 0.438 nan 8.150 nan 0.000 0.442 396 M N -0.194 119.448 119.600 0.071 0.000 2.082 396 M HA -0.154 4.320 4.480 -0.011 0.000 0.258 396 M C 2.130 178.556 176.300 0.210 0.000 1.069 396 M CA 1.427 56.854 55.300 0.212 0.000 1.102 396 M CB -1.433 31.280 32.600 0.190 0.000 1.336 396 M HN 0.401 nan 8.290 nan 0.000 0.404 397 L N -0.914 120.373 121.223 0.108 0.000 2.265 397 L HA -0.191 4.143 4.340 -0.011 0.000 0.215 397 L C 2.307 179.189 176.870 0.020 0.000 1.117 397 L CA 1.042 55.917 54.840 0.059 0.000 0.782 397 L CB -0.859 41.226 42.059 0.044 0.000 0.914 397 L HN 0.358 nan 8.230 nan 0.000 0.441 398 T N -1.428 113.140 114.554 0.023 0.000 2.851 398 T HA -0.111 4.232 4.350 -0.011 0.000 0.262 398 T C 1.842 176.544 174.700 0.003 0.000 1.043 398 T CA 0.668 62.775 62.100 0.011 0.000 1.140 398 T CB 0.061 68.934 68.868 0.009 0.000 0.872 398 T HN 0.193 nan 8.240 nan 0.000 0.446 399 E N 1.125 121.337 120.200 0.020 0.000 2.031 399 E HA -0.088 4.255 4.350 -0.011 0.000 0.193 399 E C 2.212 178.764 176.600 -0.081 0.000 0.994 399 E CA 0.850 57.257 56.400 0.012 0.000 0.800 399 E CB -0.509 29.248 29.700 0.095 0.000 0.752 399 E HN 0.257 nan 8.360 nan 0.000 0.447 400 L N 1.461 122.562 121.223 -0.203 0.000 2.129 400 L HA -0.192 4.141 4.340 -0.011 0.000 0.212 400 L C 2.333 179.125 176.870 -0.131 0.000 1.087 400 L CA 1.600 56.207 54.840 -0.390 0.000 0.757 400 L CB -0.327 41.416 42.059 -0.527 0.000 0.896 400 L HN -0.026 nan 8.230 nan 0.000 0.434 401 R N -0.962 119.502 120.500 -0.059 0.000 2.092 401 R HA -0.041 4.293 4.340 -0.011 0.000 0.231 401 R C 2.302 178.595 176.300 -0.011 0.000 1.119 401 R CA 1.478 57.572 56.100 -0.010 0.000 0.970 401 R CB -0.577 29.722 30.300 -0.001 0.000 0.864 401 R HN 0.421 nan 8.270 nan 0.000 0.440 402 S N 0.814 116.502 115.700 -0.019 0.000 2.371 402 S HA -0.015 4.448 4.470 -0.011 0.000 0.224 402 S C 1.931 176.523 174.600 -0.013 0.000 1.029 402 S CA 0.622 58.812 58.200 -0.017 0.000 0.978 402 S CB -0.051 63.144 63.200 -0.009 0.000 0.833 402 S HN 0.142 nan 8.310 nan 0.000 0.466 403 I N 2.819 123.391 120.570 0.002 0.000 2.208 403 I HA -0.174 3.989 4.170 -0.011 0.000 0.245 403 I C 2.254 178.397 176.117 0.042 0.000 1.097 403 I CA 1.305 62.647 61.300 0.070 0.000 1.363 403 I CB -1.747 36.289 38.000 0.061 0.000 1.051 403 I HN 0.316 nan 8.210 nan 0.000 0.413 404 N N 1.445 120.155 118.700 0.016 0.000 2.120 404 N HA -0.144 4.589 4.740 -0.011 0.000 0.188 404 N C 1.829 177.204 175.510 -0.225 0.000 1.024 404 N CA 1.937 54.905 53.050 -0.137 0.000 0.852 404 N CB -0.107 38.471 38.487 0.152 0.000 1.003 404 N HN 0.309 nan 8.380 nan 0.000 0.424 405 A N -0.364 122.387 122.820 -0.114 0.000 1.902 405 A HA -0.129 4.184 4.320 -0.011 0.000 0.217 405 A C 2.368 179.861 177.584 -0.152 0.000 1.181 405 A CA 2.566 54.530 52.037 -0.122 0.000 0.623 405 A CB -1.504 17.451 19.000 -0.074 0.000 0.818 405 A HN 0.574 nan 8.150 nan 0.000 0.443 406 Q N -1.095 118.631 119.800 -0.123 0.000 2.119 406 Q HA -0.208 4.125 4.340 -0.011 0.000 0.201 406 Q C 2.081 177.945 176.000 -0.226 0.000 0.972 406 Q CA 1.690 57.407 55.803 -0.144 0.000 0.847 406 Q CB -1.128 27.548 28.738 -0.103 0.000 0.903 406 Q HN 0.910 nan 8.270 nan 0.000 0.433 407 H N -0.374 118.510 119.070 -0.309 0.000 2.363 407 H HA -0.051 4.498 4.556 -0.012 0.000 0.301 407 H C 2.273 177.341 175.328 -0.434 0.000 1.074 407 H CA 1.842 57.665 56.048 -0.374 0.000 1.354 407 H CB 0.048 29.452 29.762 -0.598 0.000 1.397 407 H HN 0.567 nan 8.280 nan 0.000 0.516 408 T N 1.250 115.547 114.554 -0.428 0.000 2.635 408 T HA -0.206 4.137 4.350 -0.011 0.000 0.267 408 T C 2.071 176.515 174.700 -0.427 0.000 1.040 408 T CA 1.640 63.382 62.100 -0.595 0.000 1.156 408 T CB -0.185 68.358 68.868 -0.541 0.000 0.863 408 T HN 0.474 nan 8.240 nan 0.000 0.430 409 Q N 0.473 120.100 119.800 -0.288 0.000 2.030 409 Q HA -0.103 4.230 4.340 -0.011 0.000 0.204 409 Q C 2.631 178.529 176.000 -0.171 0.000 0.986 409 Q CA 1.460 57.141 55.803 -0.203 0.000 0.843 409 Q CB -0.243 28.401 28.738 -0.158 0.000 0.904 409 Q HN 0.415 nan 8.270 nan 0.000 0.420 410 R N 0.323 120.712 120.500 -0.184 0.000 2.117 410 R HA -0.162 4.172 4.340 -0.011 0.000 0.243 410 R C 2.269 178.524 176.300 -0.074 0.000 1.143 410 R CA 1.285 57.298 56.100 -0.145 0.000 0.968 410 R CB -0.344 29.822 30.300 -0.223 0.000 0.863 410 R HN 0.253 nan 8.270 nan 0.000 0.444 411 L N 0.120 121.291 121.223 -0.086 0.000 2.072 411 L HA -0.143 4.190 4.340 -0.011 0.000 0.205 411 L C 2.227 179.128 176.870 0.052 0.000 1.079 411 L CA 0.979 55.851 54.840 0.053 0.000 0.752 411 L CB -0.237 41.842 42.059 0.033 0.000 0.906 411 L HN 0.211 nan 8.230 nan 0.000 0.436 412 L N -0.778 120.384 121.223 -0.102 0.000 2.191 412 L HA -0.183 4.150 4.340 -0.011 0.000 0.212 412 L C 2.749 179.611 176.870 -0.014 0.000 1.103 412 L CA 1.000 55.794 54.840 -0.077 0.000 0.769 412 L CB -0.395 41.583 42.059 -0.135 0.000 0.908 412 L HN 0.238 nan 8.230 nan 0.000 0.438 413 R N 0.065 120.559 120.500 -0.010 0.000 2.073 413 R HA -0.051 4.282 4.340 -0.011 0.000 0.229 413 R C 2.238 178.578 176.300 0.067 0.000 1.120 413 R CA 1.164 57.269 56.100 0.010 0.000 0.967 413 R CB -0.190 30.100 30.300 -0.016 0.000 0.862 413 R HN 0.319 nan 8.270 nan 0.000 0.436 414 I N 0.633 121.277 120.570 0.122 0.000 2.493 414 I HA -0.228 3.935 4.170 -0.011 0.000 0.254 414 I C 2.471 178.790 176.117 0.336 0.000 1.160 414 I CA 0.919 62.346 61.300 0.211 0.000 1.445 414 I CB -0.160 37.972 38.000 0.221 0.000 1.086 414 I HN 0.132 nan 8.210 nan 0.000 0.433 415 Q N 1.373 121.345 119.800 0.285 0.000 2.172 415 Q HA -0.240 4.093 4.340 -0.011 0.000 0.200 415 Q C 1.664 177.705 176.000 0.069 0.000 0.964 415 Q CA 1.860 57.739 55.803 0.126 0.000 0.855 415 Q CB -0.170 28.525 28.738 -0.071 0.000 0.918 415 Q HN 0.460 nan 8.270 nan 0.000 0.444 416 D N -0.546 119.891 120.400 0.062 0.000 2.144 416 D HA -0.139 4.494 4.640 -0.011 0.000 0.200 416 D C 1.621 177.954 176.300 0.054 0.000 0.978 416 D CA 1.205 55.226 54.000 0.035 0.000 0.833 416 D CB -0.126 40.685 40.800 0.020 0.000 0.961 416 D HN 0.408 nan 8.370 nan 0.000 0.470 417 I N -0.929 119.697 120.570 0.094 0.000 2.731 417 I HA -0.009 4.154 4.170 -0.011 0.000 0.260 417 I C -0.130 176.091 176.117 0.172 0.000 1.138 417 I CA 1.081 62.445 61.300 0.108 0.000 1.461 417 I CB -0.181 37.878 38.000 0.098 0.000 1.128 417 I HN 0.088 nan 8.210 nan 0.000 0.438 418 H N 4.241 123.388 119.070 0.128 0.000 2.569 418 H HA 0.366 4.915 4.556 -0.012 0.000 0.247 418 H C -2.557 172.924 175.328 0.254 0.000 1.346 418 H CA -1.829 54.320 56.048 0.169 0.000 1.502 418 H CB 1.006 30.872 29.762 0.173 0.000 1.512 418 H HN 0.067 nan 8.280 nan 0.000 0.502 419 P HA -0.080 nan 4.420 nan 0.000 0.260 419 P C -0.025 177.311 177.300 0.061 0.000 1.172 419 P CA 0.414 63.495 63.100 -0.032 0.000 0.760 419 P CB 0.079 31.726 31.700 -0.087 0.000 0.773 420 F N 0.986 120.967 119.950 0.051 0.000 2.839 420 F HA 0.486 5.007 4.527 -0.009 0.000 0.355 420 F C 0.640 176.491 175.800 0.084 0.000 0.904 420 F CA -0.460 57.594 58.000 0.090 0.000 1.098 420 F CB -0.647 38.455 39.000 0.170 0.000 0.982 420 F HN 0.264 nan 8.300 nan 0.000 0.600 421 A N 2.791 125.105 122.820 -0.844 0.000 2.565 421 A HA 0.402 4.716 4.320 -0.011 0.000 0.237 421 A C 0.795 178.294 177.584 -0.142 0.000 1.053 421 A CA 0.656 52.416 52.037 -0.461 0.000 0.755 421 A CB -0.546 18.163 19.000 -0.486 0.000 0.980 421 A HN 0.579 nan 8.150 nan 0.000 0.506 422 T N 0.714 115.244 114.554 -0.039 0.000 2.849 422 T HA 0.420 4.763 4.350 -0.011 0.000 0.284 422 T C -1.812 172.863 174.700 -0.041 0.000 1.004 422 T CA -1.264 60.834 62.100 -0.003 0.000 1.021 422 T CB 0.680 69.579 68.868 0.052 0.000 1.013 422 T HN 0.331 nan 8.240 nan 0.000 0.527 423 P HA -0.113 nan 4.420 nan 0.000 0.216 423 P C 1.668 178.930 177.300 -0.064 0.000 1.154 423 P CA 0.536 63.613 63.100 -0.039 0.000 0.865 423 P CB -0.065 31.625 31.700 -0.017 0.000 0.789 424 L N -1.677 119.513 121.223 -0.055 0.000 2.056 424 L HA -0.090 4.244 4.340 -0.011 0.000 0.207 424 L C 2.243 178.987 176.870 -0.210 0.000 1.078 424 L CA 1.905 56.687 54.840 -0.096 0.000 0.749 424 L CB -1.096 40.942 42.059 -0.036 0.000 0.901 424 L HN -0.097 nan 8.230 nan 0.000 0.433 425 M N -1.355 118.125 119.600 -0.201 0.000 2.229 425 M HA -0.208 4.265 4.480 -0.011 0.000 0.264 425 M C 2.247 178.328 176.300 -0.365 0.000 1.063 425 M CA 1.552 56.614 55.300 -0.396 0.000 1.114 425 M CB -0.238 32.236 32.600 -0.211 0.000 1.387 425 M HN 0.348 nan 8.290 nan 0.000 0.420 426 Q N -0.129 119.560 119.800 -0.185 0.000 2.084 426 Q HA -0.173 4.160 4.340 -0.011 0.000 0.202 426 Q C 2.076 178.010 176.000 -0.111 0.000 0.978 426 Q CA 1.093 56.831 55.803 -0.108 0.000 0.844 426 Q CB -0.068 28.621 28.738 -0.081 0.000 0.898 426 Q HN 0.376 nan 8.270 nan 0.000 0.426 427 E N 0.594 120.710 120.200 -0.141 0.000 2.077 427 E HA -0.157 4.186 4.350 -0.011 0.000 0.193 427 E C 2.027 178.529 176.600 -0.164 0.000 0.989 427 E CA 0.935 57.258 56.400 -0.127 0.000 0.800 427 E CB -0.045 29.583 29.700 -0.121 0.000 0.746 427 E HN 0.366 nan 8.360 nan 0.000 0.452 428 L N -0.766 120.275 121.223 -0.303 0.000 2.044 428 L HA -0.076 4.257 4.340 -0.011 0.000 0.205 428 L C 2.136 178.899 176.870 -0.178 0.000 1.075 428 L CA 0.954 55.562 54.840 -0.388 0.000 0.747 428 L CB -0.355 41.216 42.059 -0.814 0.000 0.903 428 L HN 0.064 nan 8.230 nan 0.000 0.435 429 F N 0.069 119.925 119.950 -0.156 0.000 2.731 429 F HA 0.189 4.707 4.527 -0.015 0.000 0.304 429 F C 1.403 177.146 175.800 -0.095 0.000 1.133 429 F CA -0.046 57.883 58.000 -0.118 0.000 1.380 429 F CB -0.047 38.887 39.000 -0.109 0.000 1.079 429 F HN 0.247 nan 8.300 nan 0.000 0.550 430 G N 2.219 111.056 108.800 0.062 0.000 2.333 430 G HA2 -0.301 3.652 3.960 -0.011 0.000 0.296 430 G HA3 -0.301 3.652 3.960 -0.011 0.000 0.296 430 G C -0.572 174.333 174.900 0.008 0.000 1.059 430 G CA -0.305 44.805 45.100 0.017 0.000 1.050 430 G HN 0.231 nan 8.290 nan 0.000 0.508 431 I N 0.266 120.834 120.570 -0.004 0.000 2.412 431 I HA 0.478 4.641 4.170 -0.011 0.000 0.296 431 I C 1.586 177.688 176.117 -0.025 0.000 0.987 431 I CA 0.062 61.353 61.300 -0.015 0.000 1.180 431 I CB 1.864 39.851 38.000 -0.022 0.000 1.340 431 I HN 0.272 nan 8.210 nan 0.000 0.455 432 T N 0.325 114.865 114.554 -0.023 0.000 3.107 432 T HA 0.254 4.597 4.350 -0.011 0.000 0.249 432 T C 1.344 176.029 174.700 -0.024 0.000 1.096 432 T CA 0.317 62.404 62.100 -0.023 0.000 1.012 432 T CB -0.076 68.780 68.868 -0.019 0.000 0.977 432 T HN 1.046 nan 8.240 nan 0.000 0.527 433 G N 0.565 109.348 108.800 -0.027 0.000 2.179 433 G HA2 -0.257 3.696 3.960 -0.011 0.000 0.260 433 G HA3 -0.257 3.696 3.960 -0.011 0.000 0.260 433 G C 0.288 175.175 174.900 -0.022 0.000 0.977 433 G CA 0.225 45.309 45.100 -0.027 0.000 0.641 433 G HN 0.685 nan 8.290 nan 0.000 0.533 434 S N 0.000 115.688 115.700 -0.021 0.000 2.498 434 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 434 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 434 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 434 S HN 0.000 nan 8.310 nan 0.000 0.517