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 3anr_1_B DATA FIRST_RESID 133 DATA SEQUENCE RKVYNDGYDD DNYDYIVKNG EKWMDRYEID SLIGKGSFGQ VVKAYDRVEQ DATA SEQUENCE EWVAIKIIKN KKAFLNQAQI EVRLLELMNK HDTEMKYYIV HLKRHFMFRN DATA SEQUENCE HLCLVFEMLS YNLYDLLRNT NFRGVSLNLT RKFAQQMCTA LLFLATPELS DATA SEQUENCE IIHCDLKPEN ILLCNPKRSA IKIVDFGSSC QLGQRIYQXI QSRFYRSPEV DATA SEQUENCE LLGMPYDLAI DMWSLGCILV EMHTGEPLFS GANEVDQMNK IVEVLGIPPA DATA SEQUENCE HILDQAPKAR KFFEKLPDGT WNLKKTXXXX XXYKPPGTRK LHNILGVETG DATA SEQUENCE GPGGRRAGES GHTVADYLKF KDLILRMLDY DPKTRIQPYY ALQHSFFKK 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 133 R HA 0.000 nan 4.340 nan 0.000 0.208 133 R C 0.000 176.248 176.300 -0.086 0.000 0.893 133 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 133 R CB 0.000 30.277 30.300 -0.039 0.000 0.687 134 K N 1.069 121.404 120.400 -0.109 0.000 2.227 134 K HA 0.793 5.114 4.320 0.002 0.000 0.280 134 K C -0.247 176.154 176.600 -0.332 0.000 1.041 134 K CA 0.045 56.189 56.287 -0.237 0.000 0.905 134 K CB 1.337 33.682 32.500 -0.259 0.000 1.068 134 K HN 0.463 nan 8.250 nan 0.000 0.470 135 V N 2.429 122.116 119.914 -0.379 0.000 2.732 135 V HA 0.649 4.770 4.120 0.002 0.000 0.310 135 V C -1.234 174.578 176.094 -0.471 0.000 1.053 135 V CA -0.684 61.439 62.300 -0.294 0.000 0.957 135 V CB 1.324 33.046 31.823 -0.168 0.000 1.018 135 V HN 0.836 nan 8.190 nan 0.000 0.452 136 Y N 2.830 123.123 120.300 -0.011 0.000 2.338 136 Y HA 0.395 4.945 4.550 0.002 0.000 0.333 136 Y C 0.530 176.456 175.900 0.045 0.000 0.968 136 Y CA -1.041 57.076 58.100 0.029 0.000 1.123 136 Y CB 1.224 39.713 38.460 0.049 0.000 1.165 136 Y HN 0.764 nan 8.280 nan 0.000 0.452 137 N N 2.758 121.572 118.700 0.190 0.000 2.671 137 N HA -0.229 4.512 4.740 0.002 0.000 0.261 137 N C -0.681 174.893 175.510 0.106 0.000 1.053 137 N CA 1.275 54.429 53.050 0.172 0.000 0.732 137 N CB -1.046 37.591 38.487 0.250 0.000 0.887 137 N HN 0.800 nan 8.380 nan 0.000 0.546 138 D N -0.740 119.657 120.400 -0.006 0.000 2.860 138 D HA -0.166 4.475 4.640 0.002 0.000 0.229 138 D C 1.260 177.355 176.300 -0.343 0.000 1.169 138 D CA 2.671 56.584 54.000 -0.144 0.000 0.737 138 D CB -1.347 39.385 40.800 -0.113 0.000 1.080 138 D HN 1.166 nan 8.370 nan 0.000 0.424 139 G N -2.354 106.323 108.800 -0.205 0.000 2.175 139 G HA2 -0.434 3.527 3.960 0.002 0.000 0.244 139 G HA3 -0.434 3.527 3.960 0.002 0.000 0.244 139 G C 0.761 175.532 174.900 -0.215 0.000 0.982 139 G CA 0.282 45.251 45.100 -0.218 0.000 0.641 139 G HN 0.407 nan 8.290 nan 0.000 0.527 140 Y N 1.203 121.503 120.300 0.001 0.000 2.420 140 Y HA 0.266 4.816 4.550 0.001 0.000 0.292 140 Y C 1.402 177.229 175.900 -0.121 0.000 1.119 140 Y CA 0.552 58.588 58.100 -0.106 0.000 1.229 140 Y CB 0.164 38.632 38.460 0.014 0.000 1.026 140 Y HN 0.219 nan 8.280 nan 0.000 0.554 141 D N 0.104 120.633 120.400 0.214 0.000 2.268 141 D HA 0.158 4.799 4.640 0.002 0.000 0.249 141 D C -0.242 176.114 176.300 0.093 0.000 1.008 141 D CA -0.488 53.628 54.000 0.194 0.000 0.939 141 D CB 0.977 41.946 40.800 0.282 0.000 1.170 141 D HN 0.105 nan 8.370 nan 0.000 0.468 142 D N -1.139 119.251 120.400 -0.015 0.000 2.539 142 D HA 0.074 4.715 4.640 0.002 0.000 0.276 142 D C 0.480 176.525 176.300 -0.425 0.000 1.206 142 D CA -0.414 53.517 54.000 -0.116 0.000 1.081 142 D CB 0.245 40.985 40.800 -0.100 0.000 1.142 142 D HN 0.281 nan 8.370 nan 0.000 0.595 143 D N -1.484 118.597 120.400 -0.530 0.000 2.312 143 D HA -0.115 4.526 4.640 0.002 0.000 0.211 143 D C 0.519 176.321 176.300 -0.829 0.000 0.964 143 D CA 0.473 53.954 54.000 -0.866 0.000 0.877 143 D CB -0.663 39.827 40.800 -0.517 0.000 0.924 143 D HN 0.207 nan 8.370 nan 0.000 0.515 144 N N -0.931 117.426 118.700 -0.571 0.000 2.313 144 N HA 0.057 4.798 4.740 0.002 0.000 0.207 144 N C -0.576 174.684 175.510 -0.417 0.000 1.141 144 N CA -0.152 52.569 53.050 -0.548 0.000 0.830 144 N CB -0.268 38.067 38.487 -0.253 0.000 1.008 144 N HN 0.076 nan 8.380 nan 0.000 0.481 145 Y N -2.444 117.797 120.300 -0.097 0.000 4.907 145 Y HA -0.288 4.264 4.550 0.002 0.000 0.246 145 Y C -0.225 175.742 175.900 0.113 0.000 0.968 145 Y CA -0.065 58.034 58.100 -0.002 0.000 1.961 145 Y CB -2.371 36.106 38.460 0.028 0.000 1.487 145 Y HN 0.175 nan 8.280 nan 0.000 0.575 146 D N -0.026 120.465 120.400 0.152 0.000 2.304 146 D HA 0.183 4.824 4.640 0.002 0.000 0.247 146 D C 0.011 176.435 176.300 0.206 0.000 1.089 146 D CA -0.433 53.673 54.000 0.178 0.000 0.910 146 D CB 0.563 41.388 40.800 0.041 0.000 1.199 146 D HN 0.172 nan 8.370 nan 0.000 0.426 147 Y N 1.752 122.024 120.300 -0.046 0.000 2.402 147 Y HA 0.185 4.736 4.550 0.001 0.000 0.333 147 Y C 0.338 176.248 175.900 0.017 0.000 1.076 147 Y CA -0.212 57.785 58.100 -0.173 0.000 1.299 147 Y CB 0.221 38.346 38.460 -0.559 0.000 1.197 147 Y HN 0.245 nan 8.280 nan 0.000 0.517 148 I N 7.771 128.094 120.570 -0.412 0.000 2.471 148 I HA 0.013 4.184 4.170 0.002 0.000 0.294 148 I C -0.378 175.640 176.117 -0.166 0.000 1.123 148 I CA -0.143 61.029 61.300 -0.213 0.000 1.336 148 I CB -0.125 37.776 38.000 -0.164 0.000 1.430 148 I HN 0.323 nan 8.210 nan 0.000 0.533 149 V N 7.982 127.963 119.914 0.113 0.000 2.521 149 V HA 0.059 4.180 4.120 0.002 0.000 0.286 149 V C 0.461 176.674 176.094 0.198 0.000 1.034 149 V CA -0.063 62.407 62.300 0.283 0.000 1.045 149 V CB 0.356 32.331 31.823 0.253 0.000 0.974 149 V HN 0.619 nan 8.190 nan 0.000 0.480 150 K N 4.635 125.196 120.400 0.267 0.000 2.483 150 K HA 0.369 4.690 4.320 0.002 0.000 0.256 150 K C -0.507 176.203 176.600 0.182 0.000 0.961 150 K CA -0.608 55.796 56.287 0.195 0.000 0.873 150 K CB 1.191 33.813 32.500 0.204 0.000 1.107 150 K HN 0.637 nan 8.250 nan 0.000 0.432 151 N N 1.383 120.159 118.700 0.127 0.000 2.357 151 N HA -0.070 4.671 4.740 0.002 0.000 0.257 151 N C 1.110 176.680 175.510 0.100 0.000 1.250 151 N CA 1.392 54.502 53.050 0.100 0.000 0.862 151 N CB 0.949 39.482 38.487 0.076 0.000 1.066 151 N HN 0.974 nan 8.380 nan 0.000 0.468 152 G N 1.022 109.874 108.800 0.088 0.000 2.268 152 G HA2 -0.320 3.641 3.960 0.002 0.000 0.240 152 G HA3 -0.320 3.641 3.960 0.002 0.000 0.240 152 G C 0.154 175.111 174.900 0.096 0.000 1.010 152 G CA 0.395 45.544 45.100 0.081 0.000 0.618 152 G HN 0.712 nan 8.290 nan 0.000 0.516 153 E N 1.494 121.780 120.200 0.144 0.000 2.436 153 E HA 0.381 4.732 4.350 0.002 0.000 0.262 153 E C 0.444 177.128 176.600 0.141 0.000 1.063 153 E CA 0.371 56.902 56.400 0.219 0.000 0.944 153 E CB 0.177 30.113 29.700 0.393 0.000 0.950 153 E HN 0.588 nan 8.360 nan 0.000 0.444 154 K N 3.292 123.819 120.400 0.212 0.000 2.426 154 K HA 0.342 4.663 4.320 0.002 0.000 0.254 154 K C -1.430 175.367 176.600 0.329 0.000 0.936 154 K CA -0.916 55.445 56.287 0.124 0.000 0.801 154 K CB 1.009 33.550 32.500 0.069 0.000 1.139 154 K HN 0.270 nan 8.250 nan 0.000 0.424 155 W N 4.146 125.414 121.300 -0.053 0.000 2.438 155 W HA 0.357 5.019 4.660 0.004 0.000 0.324 155 W C 0.425 176.830 176.519 -0.191 0.000 1.119 155 W CA -1.724 55.471 57.345 -0.251 0.000 1.221 155 W CB 0.328 29.237 29.460 -0.919 0.000 1.253 155 W HN 0.766 nan 8.180 nan 0.000 0.555 156 M N 1.755 121.431 119.600 0.127 0.000 2.436 156 M HA -0.341 4.140 4.480 0.002 0.000 0.197 156 M C 0.417 176.702 176.300 -0.025 0.000 0.442 156 M CA 1.645 56.965 55.300 0.034 0.000 0.473 156 M CB -1.480 31.062 32.600 -0.097 0.000 1.685 156 M HN 0.554 nan 8.290 nan 0.000 0.835 157 D N -0.337 120.072 120.400 0.014 0.000 2.751 157 D HA -0.220 4.421 4.640 0.002 0.000 0.233 157 D C 0.717 176.940 176.300 -0.128 0.000 1.149 157 D CA 1.950 55.931 54.000 -0.031 0.000 0.682 157 D CB -0.144 40.641 40.800 -0.025 0.000 1.068 157 D HN 0.832 nan 8.370 nan 0.000 0.429 158 R N -1.510 118.868 120.500 -0.204 0.000 3.059 158 R HA 0.109 4.450 4.340 0.002 0.000 0.161 158 R C -0.173 175.786 176.300 -0.567 0.000 0.758 158 R CA -0.154 55.676 56.100 -0.450 0.000 1.064 158 R CB 0.434 30.312 30.300 -0.703 0.000 1.538 158 R HN 0.084 nan 8.270 nan 0.000 0.574 159 Y N 2.265 122.448 120.300 -0.195 0.000 2.320 159 Y HA 0.368 4.919 4.550 0.001 0.000 0.334 159 Y C -0.674 175.065 175.900 -0.270 0.000 1.055 159 Y CA -0.666 57.282 58.100 -0.252 0.000 1.143 159 Y CB 1.571 39.837 38.460 -0.324 0.000 1.193 159 Y HN 0.001 nan 8.280 nan 0.000 0.477 160 E N 4.172 124.337 120.200 -0.059 0.000 2.092 160 E HA 0.312 4.663 4.350 0.002 0.000 0.271 160 E C -0.762 175.806 176.600 -0.054 0.000 0.919 160 E CA -0.692 55.676 56.400 -0.052 0.000 0.760 160 E CB 1.178 30.883 29.700 0.008 0.000 1.106 160 E HN 0.408 nan 8.360 nan 0.000 0.408 161 I N 2.693 123.166 120.570 -0.161 0.000 2.556 161 I HA -0.036 4.135 4.170 0.002 0.000 0.284 161 I C 0.966 177.105 176.117 0.038 0.000 1.114 161 I CA 0.508 61.726 61.300 -0.136 0.000 1.418 161 I CB 0.595 38.468 38.000 -0.211 0.000 1.394 161 I HN 0.687 nan 8.210 nan 0.000 0.552 162 D N 3.986 124.447 120.400 0.101 0.000 2.805 162 D HA 0.060 4.701 4.640 0.002 0.000 0.271 162 D C 0.142 176.484 176.300 0.070 0.000 1.166 162 D CA 0.689 54.769 54.000 0.132 0.000 1.004 162 D CB 0.686 41.603 40.800 0.196 0.000 1.136 162 D HN 0.678 nan 8.370 nan 0.000 0.444 163 S N -0.934 114.795 115.700 0.048 0.000 2.587 163 S HA 0.380 4.851 4.470 0.002 0.000 0.269 163 S C -1.416 173.207 174.600 0.040 0.000 1.154 163 S CA -1.026 57.197 58.200 0.039 0.000 0.824 163 S CB 0.919 64.128 63.200 0.014 0.000 1.118 163 S HN 0.197 nan 8.310 nan 0.000 0.462 164 L N 1.875 123.127 121.223 0.048 0.000 2.367 164 L HA 0.566 4.907 4.340 0.002 0.000 0.275 164 L C 0.557 177.448 176.870 0.035 0.000 1.129 164 L CA -0.017 54.856 54.840 0.055 0.000 0.839 164 L CB 0.483 42.577 42.059 0.058 0.000 1.133 164 L HN 0.809 nan 8.230 nan 0.000 0.453 165 I N 1.002 121.596 120.570 0.040 0.000 4.310 165 I HA 0.651 4.822 4.170 0.002 0.000 0.328 165 I C 0.320 176.464 176.117 0.044 0.000 1.406 165 I CA -0.116 61.200 61.300 0.026 0.000 1.174 165 I CB 0.421 38.422 38.000 0.000 0.000 1.279 165 I HN 0.593 nan 8.210 nan 0.000 0.471 166 G N 1.277 110.114 108.800 0.061 0.000 2.633 166 G HA2 0.378 4.339 3.960 0.002 0.000 0.299 166 G HA3 0.378 4.339 3.960 0.002 0.000 0.299 166 G C -2.006 172.930 174.900 0.060 0.000 1.501 166 G CA -0.607 44.539 45.100 0.077 0.000 0.887 166 G HN -0.015 nan 8.290 nan 0.000 0.561 167 K N -0.298 120.099 120.400 -0.005 0.000 2.395 167 K HA 0.882 5.203 4.320 0.002 0.000 0.247 167 K C -0.251 176.175 176.600 -0.290 0.000 0.973 167 K CA -0.472 55.731 56.287 -0.139 0.000 0.828 167 K CB 2.630 35.065 32.500 -0.107 0.000 1.272 167 K HN 1.219 nan 8.250 nan 0.000 0.439 168 G N -0.618 107.797 108.800 -0.642 0.000 2.523 168 G HA2 0.117 4.078 3.960 0.002 0.000 0.291 168 G HA3 0.117 4.078 3.960 0.002 0.000 0.291 168 G C 0.327 174.725 174.900 -0.836 0.000 1.450 168 G CA -0.305 44.312 45.100 -0.804 0.000 0.790 168 G HN 0.429 nan 8.290 nan 0.000 0.496 169 S N -0.522 114.897 115.700 -0.469 0.000 2.442 169 S HA -0.120 4.351 4.470 0.002 0.000 0.236 169 S C 2.019 176.304 174.600 -0.524 0.000 1.007 169 S CA 2.079 60.099 58.200 -0.300 0.000 0.965 169 S CB -0.576 62.636 63.200 0.020 0.000 0.773 169 S HN 1.081 nan 8.310 nan 0.000 0.504 170 F N 1.468 121.306 119.950 -0.187 0.000 2.367 170 F HA 0.550 5.078 4.527 0.001 0.000 0.298 170 F C 1.309 176.934 175.800 -0.292 0.000 1.094 170 F CA -0.231 57.632 58.000 -0.227 0.000 1.409 170 F CB -0.890 38.106 39.000 -0.007 0.000 1.064 170 F HN 0.464 nan 8.300 nan 0.000 0.528 171 G N -0.041 108.352 108.800 -0.677 0.000 2.384 171 G HA2 0.218 4.179 3.960 0.002 0.000 0.113 171 G HA3 0.218 4.179 3.960 0.002 0.000 0.113 171 G C -1.444 173.299 174.900 -0.262 0.000 1.224 171 G CA -0.412 44.541 45.100 -0.245 0.000 1.126 171 G HN 0.383 nan 8.290 nan 0.000 0.461 172 Q N -1.282 118.593 119.800 0.124 0.000 2.528 172 Q HA 0.737 5.078 4.340 0.002 0.000 0.289 172 Q C -1.379 174.810 176.000 0.315 0.000 1.091 172 Q CA -1.004 54.896 55.803 0.162 0.000 0.797 172 Q CB 3.292 32.096 28.738 0.109 0.000 1.466 172 Q HN 0.505 nan 8.270 nan 0.000 0.436 173 V N 1.389 121.441 119.914 0.229 0.000 2.483 173 V HA 0.536 4.657 4.120 0.002 0.000 0.297 173 V C -0.637 175.528 176.094 0.118 0.000 1.027 173 V CA -0.716 61.695 62.300 0.184 0.000 0.855 173 V CB 1.623 33.547 31.823 0.169 0.000 0.995 173 V HN 0.613 nan 8.190 nan 0.000 0.424 174 V N 1.918 121.888 119.914 0.095 0.000 2.815 174 V HA 0.698 4.819 4.120 0.002 0.000 0.314 174 V C -0.413 175.704 176.094 0.039 0.000 1.064 174 V CA -1.104 61.230 62.300 0.057 0.000 0.952 174 V CB 1.885 33.730 31.823 0.036 0.000 1.020 174 V HN 0.826 nan 8.190 nan 0.000 0.439 175 K N 2.150 122.574 120.400 0.040 0.000 2.211 175 K HA 0.810 5.131 4.320 0.002 0.000 0.275 175 K C -0.413 176.284 176.600 0.163 0.000 1.024 175 K CA 0.004 56.337 56.287 0.077 0.000 0.887 175 K CB 1.278 33.767 32.500 -0.019 0.000 1.084 175 K HN 1.261 nan 8.250 nan 0.000 0.463 176 A N 3.593 126.575 122.820 0.270 0.000 2.527 176 A HA 0.428 4.749 4.320 0.002 0.000 0.293 176 A C -2.146 175.660 177.584 0.369 0.000 1.117 176 A CA -0.707 51.484 52.037 0.257 0.000 0.723 176 A CB 0.927 19.916 19.000 -0.019 0.000 1.313 176 A HN 0.734 nan 8.150 nan 0.000 0.411 177 Y N 0.939 121.193 120.300 -0.077 0.000 2.341 177 Y HA 0.495 5.046 4.550 0.002 0.000 0.337 177 Y C -0.528 175.207 175.900 -0.274 0.000 1.014 177 Y CA -0.709 57.084 58.100 -0.511 0.000 1.111 177 Y CB 1.439 39.340 38.460 -0.933 0.000 1.194 177 Y HN 0.657 nan 8.280 nan 0.000 0.462 178 D N 5.629 125.513 120.400 -0.860 0.000 2.411 178 D HA 0.206 4.847 4.640 0.002 0.000 0.225 178 D C 0.893 176.713 176.300 -0.800 0.000 1.156 178 D CA 0.042 53.649 54.000 -0.656 0.000 0.874 178 D CB 0.677 41.226 40.800 -0.419 0.000 1.034 178 D HN 0.768 nan 8.370 nan 0.000 0.502 179 R N 2.172 122.379 120.500 -0.489 0.000 2.105 179 R HA -0.098 4.243 4.340 0.002 0.000 0.239 179 R C 1.859 178.006 176.300 -0.254 0.000 1.135 179 R CA 1.061 57.010 56.100 -0.252 0.000 0.967 179 R CB 0.118 30.326 30.300 -0.153 0.000 0.861 179 R HN 0.348 nan 8.270 nan 0.000 0.442 180 V N 0.993 120.721 119.914 -0.309 0.000 2.307 180 V HA -0.179 3.942 4.120 0.002 0.000 0.245 180 V C 1.827 177.796 176.094 -0.208 0.000 1.045 180 V CA 1.688 63.846 62.300 -0.236 0.000 1.024 180 V CB -0.261 31.410 31.823 -0.253 0.000 0.651 180 V HN 0.286 nan 8.190 nan 0.000 0.449 181 E N -0.488 119.560 120.200 -0.253 0.000 2.478 181 E HA 0.020 4.371 4.350 0.002 0.000 0.194 181 E C 0.276 176.741 176.600 -0.225 0.000 1.045 181 E CA -0.026 56.256 56.400 -0.197 0.000 0.868 181 E CB 0.058 29.660 29.700 -0.163 0.000 0.885 181 E HN 0.635 nan 8.360 nan 0.000 0.505 182 Q N 0.332 119.931 119.800 -0.335 0.000 2.463 182 Q HA -0.207 4.134 4.340 0.002 0.000 0.299 182 Q C -0.314 175.473 176.000 -0.356 0.000 1.353 182 Q CA 1.165 56.788 55.803 -0.301 0.000 0.828 182 Q CB -2.317 26.374 28.738 -0.079 0.000 1.157 182 Q HN 0.625 nan 8.270 nan 0.000 0.436 183 E N -1.764 118.028 120.200 -0.679 0.000 2.430 183 E HA 0.610 4.961 4.350 0.002 0.000 0.279 183 E C -1.118 175.182 176.600 -0.500 0.000 1.003 183 E CA -1.112 55.059 56.400 -0.382 0.000 0.801 183 E CB 0.805 30.424 29.700 -0.136 0.000 1.313 183 E HN 0.118 nan 8.360 nan 0.000 0.459 184 W N 1.386 122.670 121.300 -0.027 0.000 2.316 184 W HA 0.481 5.142 4.660 0.002 0.000 0.321 184 W C -0.165 176.360 176.519 0.009 0.000 1.203 184 W CA -0.294 57.075 57.345 0.041 0.000 1.214 184 W CB 1.756 31.278 29.460 0.104 0.000 1.169 184 W HN 0.476 nan 8.180 nan 0.000 0.561 185 V N 0.152 120.248 119.914 0.304 0.000 3.078 185 V HA 0.933 5.054 4.120 0.002 0.000 0.311 185 V C -0.733 175.470 176.094 0.181 0.000 1.138 185 V CA -1.693 60.722 62.300 0.193 0.000 1.007 185 V CB 1.311 33.210 31.823 0.127 0.000 1.045 185 V HN 0.662 nan 8.190 nan 0.000 0.432 186 A N 3.427 126.340 122.820 0.156 0.000 2.288 186 A HA 0.881 5.202 4.320 0.002 0.000 0.320 186 A C -0.531 177.137 177.584 0.140 0.000 1.217 186 A CA -0.631 51.487 52.037 0.136 0.000 0.840 186 A CB 0.415 19.493 19.000 0.130 0.000 1.179 186 A HN 0.885 nan 8.150 nan 0.000 0.504 187 I N 2.220 122.830 120.570 0.066 0.000 2.354 187 I HA 0.304 4.475 4.170 0.002 0.000 0.292 187 I C 0.242 176.417 176.117 0.096 0.000 0.989 187 I CA -0.454 60.859 61.300 0.021 0.000 1.188 187 I CB 1.848 39.784 38.000 -0.107 0.000 1.342 187 I HN 0.657 nan 8.210 nan 0.000 0.457 188 K N 7.947 128.424 120.400 0.128 0.000 2.264 188 K HA 0.502 4.823 4.320 0.002 0.000 0.277 188 K C -0.834 175.832 176.600 0.110 0.000 1.067 188 K CA -0.468 55.910 56.287 0.153 0.000 0.900 188 K CB 0.629 33.231 32.500 0.170 0.000 1.124 188 K HN 0.560 nan 8.250 nan 0.000 0.469 189 I N 6.283 126.955 120.570 0.171 0.000 2.291 189 I HA 0.184 4.355 4.170 0.002 0.000 0.290 189 I C 0.197 176.449 176.117 0.226 0.000 1.050 189 I CA -0.849 60.539 61.300 0.147 0.000 1.245 189 I CB 0.615 38.689 38.000 0.124 0.000 1.405 189 I HN 0.378 nan 8.210 nan 0.000 0.478 190 I N 5.877 126.580 120.570 0.221 0.000 2.575 190 I HA 0.139 4.310 4.170 0.002 0.000 0.285 190 I C 0.920 177.221 176.117 0.306 0.000 1.085 190 I CA -0.352 61.099 61.300 0.251 0.000 1.403 190 I CB 0.273 38.382 38.000 0.181 0.000 1.409 190 I HN 0.567 nan 8.210 nan 0.000 0.557 191 K N 3.413 123.917 120.400 0.175 0.000 2.494 191 K HA -0.098 4.223 4.320 0.002 0.000 0.273 191 K C 0.533 177.210 176.600 0.128 0.000 0.970 191 K CA 0.042 56.431 56.287 0.169 0.000 0.963 191 K CB 0.243 32.688 32.500 -0.093 0.000 0.913 191 K HN 0.372 nan 8.250 nan 0.000 0.502 192 N N 2.746 121.453 118.700 0.013 0.000 2.868 192 N HA 0.074 4.815 4.740 0.002 0.000 0.252 192 N C -1.571 173.887 175.510 -0.086 0.000 1.130 192 N CA -0.025 52.914 53.050 -0.184 0.000 1.026 192 N CB -0.035 38.220 38.487 -0.386 0.000 1.335 192 N HN 0.306 nan 8.380 nan 0.000 0.516 193 K N 1.126 121.503 120.400 -0.038 0.000 2.571 193 K HA 0.172 4.493 4.320 0.002 0.000 0.252 193 K C 0.596 177.178 176.600 -0.031 0.000 0.956 193 K CA -0.606 55.612 56.287 -0.115 0.000 0.822 193 K CB 1.199 33.616 32.500 -0.138 0.000 1.286 193 K HN 0.119 nan 8.250 nan 0.000 0.439 194 K N 2.222 122.574 120.400 -0.079 0.000 2.127 194 K HA -0.232 4.089 4.320 0.002 0.000 0.208 194 K C 1.396 177.952 176.600 -0.074 0.000 1.047 194 K CA 2.228 58.480 56.287 -0.058 0.000 0.927 194 K CB -0.057 32.406 32.500 -0.063 0.000 0.716 194 K HN 0.645 nan 8.250 nan 0.000 0.450 195 A N 0.433 123.156 122.820 -0.161 0.000 1.883 195 A HA -0.164 4.157 4.320 0.002 0.000 0.217 195 A C 1.925 179.352 177.584 -0.262 0.000 1.186 195 A CA 1.692 53.563 52.037 -0.277 0.000 0.624 195 A CB -0.832 17.881 19.000 -0.480 0.000 0.822 195 A HN 0.377 nan 8.150 nan 0.000 0.444 196 F N -0.982 118.958 119.950 -0.017 0.000 2.206 196 F HA -0.004 4.524 4.527 0.001 0.000 0.298 196 F C 1.987 177.801 175.800 0.023 0.000 1.090 196 F CA 0.946 58.961 58.000 0.025 0.000 1.323 196 F CB -0.611 38.422 39.000 0.055 0.000 1.028 196 F HN 0.241 nan 8.300 nan 0.000 0.492 197 L N 0.705 122.028 121.223 0.167 0.000 2.042 197 L HA -0.225 4.116 4.340 0.002 0.000 0.210 197 L C 1.692 178.591 176.870 0.048 0.000 1.076 197 L CA 2.027 56.920 54.840 0.089 0.000 0.749 197 L CB -1.056 41.028 42.059 0.041 0.000 0.893 197 L HN 0.123 nan 8.230 nan 0.000 0.432 198 N N -1.394 117.320 118.700 0.023 0.000 2.270 198 N HA -0.219 4.522 4.740 0.002 0.000 0.181 198 N C 1.754 177.274 175.510 0.016 0.000 1.016 198 N CA 0.860 53.914 53.050 0.006 0.000 0.870 198 N CB -0.101 38.379 38.487 -0.012 0.000 0.979 198 N HN 0.428 nan 8.380 nan 0.000 0.431 199 Q N 1.346 121.166 119.800 0.033 0.000 2.084 199 Q HA -0.049 4.292 4.340 0.002 0.000 0.202 199 Q C 1.936 177.966 176.000 0.050 0.000 0.978 199 Q CA 1.751 57.582 55.803 0.046 0.000 0.844 199 Q CB -0.174 28.622 28.738 0.097 0.000 0.898 199 Q HN 0.367 nan 8.270 nan 0.000 0.426 200 A N -0.049 122.809 122.820 0.064 0.000 1.969 200 A HA -0.185 4.136 4.320 0.002 0.000 0.218 200 A C 1.946 179.513 177.584 -0.028 0.000 1.169 200 A CA 1.393 53.446 52.037 0.026 0.000 0.635 200 A CB -0.456 18.565 19.000 0.036 0.000 0.810 200 A HN 0.548 nan 8.150 nan 0.000 0.445 201 Q N -0.549 119.234 119.800 -0.029 0.000 2.224 201 Q HA -0.066 4.275 4.340 0.002 0.000 0.203 201 Q C 1.851 177.823 176.000 -0.048 0.000 0.970 201 Q CA 1.250 57.017 55.803 -0.062 0.000 0.865 201 Q CB -0.276 28.440 28.738 -0.036 0.000 0.922 201 Q HN 0.759 nan 8.270 nan 0.000 0.445 202 I N 0.446 121.007 120.570 -0.016 0.000 2.286 202 I HA -0.239 3.932 4.170 0.002 0.000 0.245 202 I C 2.451 178.566 176.117 -0.004 0.000 1.104 202 I CA 1.052 62.350 61.300 -0.002 0.000 1.397 202 I CB -0.222 37.789 38.000 0.018 0.000 1.072 202 I HN 0.258 nan 8.210 nan 0.000 0.417 203 E N 1.127 121.329 120.200 0.004 0.000 2.077 203 E HA -0.197 4.154 4.350 0.002 0.000 0.193 203 E C 2.286 178.873 176.600 -0.022 0.000 0.989 203 E CA 1.511 57.928 56.400 0.028 0.000 0.800 203 E CB 0.138 29.868 29.700 0.051 0.000 0.746 203 E HN 0.250 nan 8.360 nan 0.000 0.452 204 V N 1.421 121.283 119.914 -0.087 0.000 2.343 204 V HA -0.240 3.881 4.120 0.002 0.000 0.247 204 V C 2.665 178.690 176.094 -0.115 0.000 1.051 204 V CA 1.907 64.106 62.300 -0.169 0.000 1.036 204 V CB -0.663 30.937 31.823 -0.372 0.000 0.654 204 V HN 0.298 nan 8.190 nan 0.000 0.451 205 R N -0.123 120.328 120.500 -0.082 0.000 2.070 205 R HA -0.126 4.215 4.340 0.002 0.000 0.233 205 R C 2.285 178.557 176.300 -0.047 0.000 1.137 205 R CA 1.726 57.797 56.100 -0.048 0.000 0.945 205 R CB -0.462 29.820 30.300 -0.030 0.000 0.845 205 R HN 0.456 nan 8.270 nan 0.000 0.430 206 L N 0.647 121.838 121.223 -0.053 0.000 2.046 206 L HA -0.193 4.148 4.340 0.002 0.000 0.208 206 L C 2.575 179.366 176.870 -0.131 0.000 1.077 206 L CA 1.034 55.824 54.840 -0.084 0.000 0.747 206 L CB -0.419 41.599 42.059 -0.067 0.000 0.896 206 L HN 0.229 nan 8.230 nan 0.000 0.432 207 L N -0.477 120.672 121.223 -0.124 0.000 2.046 207 L HA -0.197 4.144 4.340 0.002 0.000 0.208 207 L C 2.615 179.464 176.870 -0.036 0.000 1.077 207 L CA 1.337 56.111 54.840 -0.110 0.000 0.747 207 L CB -0.451 41.576 42.059 -0.053 0.000 0.896 207 L HN 0.295 nan 8.230 nan 0.000 0.432 208 E N -0.175 120.010 120.200 -0.025 0.000 2.106 208 E HA -0.248 4.103 4.350 0.002 0.000 0.192 208 E C 2.102 178.720 176.600 0.029 0.000 0.984 208 E CA 0.928 57.339 56.400 0.019 0.000 0.806 208 E CB -0.150 29.564 29.700 0.023 0.000 0.750 208 E HN 0.252 nan 8.360 nan 0.000 0.458 209 L N 0.793 122.009 121.223 -0.011 0.000 2.046 209 L HA -0.165 4.176 4.340 0.002 0.000 0.208 209 L C 2.144 178.976 176.870 -0.062 0.000 1.077 209 L CA 1.719 56.541 54.840 -0.030 0.000 0.747 209 L CB -0.253 41.758 42.059 -0.081 0.000 0.896 209 L HN 0.116 nan 8.230 nan 0.000 0.432 210 M N -1.134 118.432 119.600 -0.057 0.000 2.123 210 M HA -0.133 4.348 4.480 0.002 0.000 0.263 210 M C 1.871 178.285 176.300 0.191 0.000 1.069 210 M CA 1.253 56.584 55.300 0.052 0.000 1.133 210 M CB -0.627 32.043 32.600 0.116 0.000 1.356 210 M HN 0.231 nan 8.290 nan 0.000 0.415 211 N N 1.522 120.302 118.700 0.133 0.000 2.258 211 N HA -0.178 4.563 4.740 0.002 0.000 0.187 211 N C 1.500 177.096 175.510 0.144 0.000 1.012 211 N CA 1.378 54.521 53.050 0.155 0.000 0.870 211 N CB -0.319 38.285 38.487 0.196 0.000 0.977 211 N HN 0.558 nan 8.380 nan 0.000 0.434 212 K N -0.714 119.785 120.400 0.165 0.000 2.262 212 K HA 0.013 4.334 4.320 0.002 0.000 0.200 212 K C 0.183 176.900 176.600 0.195 0.000 1.049 212 K CA 0.149 56.530 56.287 0.157 0.000 0.979 212 K CB -0.186 32.401 32.500 0.145 0.000 0.773 212 K HN 0.032 nan 8.250 nan 0.000 0.474 213 H N 2.186 121.309 119.070 0.088 0.000 3.001 213 H HA -0.027 4.530 4.556 0.002 0.000 0.334 213 H C 0.333 175.703 175.328 0.070 0.000 1.034 213 H CA 0.361 56.471 56.048 0.104 0.000 1.420 213 H CB 0.793 30.666 29.762 0.185 0.000 1.405 213 H HN 0.338 nan 8.280 nan 0.000 0.593 214 D N 0.948 121.388 120.400 0.066 0.000 1.740 214 D HA -0.172 4.469 4.640 0.002 0.000 0.295 214 D C 0.073 176.349 176.300 -0.039 0.000 1.251 214 D CA 1.645 55.645 54.000 -0.000 0.000 1.068 214 D CB -0.280 40.505 40.800 -0.026 0.000 1.835 214 D HN 0.648 nan 8.370 nan 0.000 0.619 215 T N -0.210 114.334 114.554 -0.017 0.000 2.155 215 T HA -0.286 4.065 4.350 0.002 0.000 0.227 215 T C 0.904 175.459 174.700 -0.242 0.000 1.026 215 T CA 1.256 63.322 62.100 -0.056 0.000 1.465 215 T CB -0.382 68.518 68.868 0.054 0.000 1.016 215 T HN 0.402 nan 8.240 nan 0.000 0.405 216 E N 3.548 123.597 120.200 -0.253 0.000 2.394 216 E HA -0.199 4.153 4.350 0.002 0.000 0.202 216 E C 1.957 178.259 176.600 -0.497 0.000 1.029 216 E CA 1.364 57.508 56.400 -0.425 0.000 0.855 216 E CB -0.074 29.572 29.700 -0.089 0.000 0.770 216 E HN 0.839 nan 8.360 nan 0.000 0.527 217 M N 0.598 120.007 119.600 -0.318 0.000 2.108 217 M HA -0.218 4.263 4.480 0.002 0.000 0.261 217 M C 2.262 178.196 176.300 -0.611 0.000 1.066 217 M CA 1.925 57.089 55.300 -0.227 0.000 1.107 217 M CB -0.464 32.137 32.600 0.001 0.000 1.356 217 M HN 0.077 nan 8.290 nan 0.000 0.406 218 K N 0.224 119.962 120.400 -1.104 0.000 2.304 218 K HA -0.223 4.098 4.320 0.002 0.000 0.204 218 K C 0.965 177.167 176.600 -0.664 0.000 1.044 218 K CA 1.766 57.253 56.287 -1.333 0.000 0.932 218 K CB -0.740 31.192 32.500 -0.945 0.000 0.735 218 K HN 0.322 nan 8.250 nan 0.000 0.468 219 Y N -0.246 119.767 120.300 -0.478 0.000 2.632 219 Y HA -0.015 4.536 4.550 0.002 0.000 0.301 219 Y C 0.679 176.286 175.900 -0.489 0.000 1.172 219 Y CA -0.086 57.747 58.100 -0.445 0.000 1.328 219 Y CB -0.479 37.694 38.460 -0.479 0.000 1.016 219 Y HN 0.081 nan 8.280 nan 0.000 0.529 220 Y N -0.633 119.672 120.300 0.009 0.000 2.468 220 Y HA 0.211 4.762 4.550 0.002 0.000 0.268 220 Y C 0.314 176.264 175.900 0.085 0.000 1.177 220 Y CA -0.753 57.377 58.100 0.051 0.000 1.265 220 Y CB 0.263 38.747 38.460 0.040 0.000 1.103 220 Y HN -0.163 nan 8.280 nan 0.000 0.522 221 I N -0.164 120.495 120.570 0.148 0.000 2.433 221 I HA 0.188 4.359 4.170 0.002 0.000 0.292 221 I C 0.093 176.316 176.117 0.178 0.000 1.001 221 I CA -1.324 60.095 61.300 0.198 0.000 1.119 221 I CB 1.480 39.562 38.000 0.138 0.000 1.289 221 I HN -0.364 nan 8.210 nan 0.000 0.438 222 V N 6.614 126.652 119.914 0.208 0.000 2.788 222 V HA -0.041 4.080 4.120 0.002 0.000 0.307 222 V C 0.290 176.555 176.094 0.283 0.000 1.069 222 V CA 0.205 62.621 62.300 0.194 0.000 1.173 222 V CB 0.264 32.134 31.823 0.078 0.000 0.925 222 V HN 0.759 nan 8.190 nan 0.000 0.492 223 H N 6.463 125.659 119.070 0.211 0.000 2.517 223 H HA 0.315 4.872 4.556 0.002 0.000 0.317 223 H C -0.576 174.903 175.328 0.251 0.000 1.080 223 H CA -1.025 55.139 56.048 0.193 0.000 1.301 223 H CB 1.612 31.447 29.762 0.122 0.000 1.425 223 H HN 0.596 nan 8.280 nan 0.000 0.471 224 L N 6.303 127.331 121.223 -0.325 0.000 2.283 224 L HA 0.150 4.492 4.340 0.002 0.000 0.287 224 L C 0.864 177.271 176.870 -0.772 0.000 1.073 224 L CA 0.086 54.595 54.840 -0.552 0.000 0.822 224 L CB 0.531 42.370 42.059 -0.368 0.000 1.186 224 L HN 0.677 nan 8.230 nan 0.000 0.436 225 K N 4.631 124.668 120.400 -0.606 0.000 2.031 225 K HA 0.036 4.357 4.320 0.002 0.000 0.205 225 K C 0.183 176.679 176.600 -0.173 0.000 1.049 225 K CA 1.310 57.393 56.287 -0.341 0.000 0.939 225 K CB 0.117 32.544 32.500 -0.122 0.000 0.717 225 K HN 0.746 nan 8.250 nan 0.000 0.438 226 R N -0.472 119.925 120.500 -0.171 0.000 2.789 226 R HA 0.196 4.537 4.340 0.002 0.000 0.279 226 R C -1.677 174.592 176.300 -0.052 0.000 1.010 226 R CA -1.012 55.050 56.100 -0.063 0.000 0.855 226 R CB 0.872 31.179 30.300 0.013 0.000 1.312 226 R HN 0.121 nan 8.270 nan 0.000 0.479 227 H N -0.435 118.593 119.070 -0.071 0.000 3.046 227 H HA 0.694 5.251 4.556 0.001 0.000 0.363 227 H C -1.528 173.798 175.328 -0.003 0.000 1.203 227 H CA -0.748 55.191 56.048 -0.183 0.000 1.169 227 H CB 2.064 31.701 29.762 -0.209 0.000 1.851 227 H HN 0.620 nan 8.280 nan 0.000 0.546 228 F N 0.197 120.169 119.950 0.037 0.000 2.713 228 F HA 0.589 5.117 4.527 0.001 0.000 0.311 228 F C -1.537 174.316 175.800 0.087 0.000 1.141 228 F CA -1.426 56.586 58.000 0.020 0.000 0.939 228 F CB 1.546 40.548 39.000 0.004 0.000 1.325 228 F HN 0.314 nan 8.300 nan 0.000 0.453 229 M N 2.665 122.450 119.600 0.308 0.000 2.233 229 M HA 0.423 4.904 4.480 0.002 0.000 0.355 229 M C -1.590 174.953 176.300 0.405 0.000 1.191 229 M CA -0.279 55.155 55.300 0.223 0.000 1.101 229 M CB 1.157 33.840 32.600 0.139 0.000 1.592 229 M HN 0.758 nan 8.290 nan 0.000 0.461 230 F N 3.251 123.249 119.950 0.080 0.000 2.617 230 F HA 0.404 4.933 4.527 0.003 0.000 0.325 230 F C 0.217 175.905 175.800 -0.185 0.000 1.179 230 F CA -0.501 57.474 58.000 -0.043 0.000 0.965 230 F CB 0.851 39.809 39.000 -0.069 0.000 1.232 230 F HN 0.759 nan 8.300 nan 0.000 0.461 231 R N 4.581 124.659 120.500 -0.703 0.000 3.416 231 R HA -0.313 4.028 4.340 0.002 0.000 0.263 231 R C 0.214 176.432 176.300 -0.138 0.000 1.053 231 R CA 1.130 56.892 56.100 -0.563 0.000 0.705 231 R CB -2.006 27.693 30.300 -1.002 0.000 1.124 231 R HN 0.995 nan 8.270 nan 0.000 0.444 232 N N -2.079 116.563 118.700 -0.097 0.000 2.850 232 N HA -0.201 4.540 4.740 0.002 0.000 0.249 232 N C -0.681 174.730 175.510 -0.165 0.000 1.060 232 N CA 1.022 54.019 53.050 -0.087 0.000 0.825 232 N CB -0.547 37.889 38.487 -0.086 0.000 1.132 232 N HN 0.477 nan 8.380 nan 0.000 0.564 233 H N 0.204 119.246 119.070 -0.046 0.000 2.495 233 H HA 0.373 4.930 4.556 0.003 0.000 0.348 233 H C -0.505 174.805 175.328 -0.031 0.000 1.113 233 H CA -0.795 55.242 56.048 -0.019 0.000 1.195 233 H CB 1.754 31.486 29.762 -0.050 0.000 1.521 233 H HN 0.000 nan 8.280 nan 0.000 0.509 234 L N 3.092 124.367 121.223 0.087 0.000 2.331 234 L HA 0.236 4.577 4.340 0.002 0.000 0.278 234 L C -0.782 176.045 176.870 -0.072 0.000 1.106 234 L CA -0.264 54.579 54.840 0.004 0.000 0.824 234 L CB 0.060 42.127 42.059 0.012 0.000 1.142 234 L HN 0.572 nan 8.230 nan 0.000 0.443 235 C N 5.975 125.096 119.300 -0.298 0.000 2.408 235 C HA 0.574 5.035 4.460 0.002 0.000 0.321 235 C C -0.234 174.449 174.990 -0.512 0.000 1.245 235 C CA -1.105 57.635 59.018 -0.463 0.000 1.523 235 C CB 0.879 28.096 27.740 -0.871 0.000 2.178 235 C HN 0.691 nan 8.230 nan 0.000 0.488 236 L N 3.562 124.590 121.223 -0.325 0.000 2.305 236 L HA 0.585 4.926 4.340 0.002 0.000 0.284 236 L C -0.547 176.031 176.870 -0.487 0.000 1.013 236 L CA -0.502 54.087 54.840 -0.417 0.000 0.819 236 L CB 1.178 43.025 42.059 -0.353 0.000 1.227 236 L HN 0.374 nan 8.230 nan 0.000 0.417 237 V N 3.572 123.174 119.914 -0.520 0.000 2.383 237 V HA 0.419 4.540 4.120 0.002 0.000 0.275 237 V C -0.209 175.602 176.094 -0.471 0.000 1.036 237 V CA -0.173 61.925 62.300 -0.336 0.000 0.889 237 V CB 0.862 32.594 31.823 -0.152 0.000 0.985 237 V HN 0.394 nan 8.190 nan 0.000 0.459 238 F N 1.937 121.856 119.950 -0.051 0.000 2.575 238 F HA 0.493 5.021 4.527 0.002 0.000 0.330 238 F C 0.761 176.566 175.800 0.009 0.000 1.056 238 F CA -1.102 56.873 58.000 -0.040 0.000 0.964 238 F CB 1.189 40.173 39.000 -0.025 0.000 1.258 238 F HN 0.607 nan 8.300 nan 0.000 0.484 239 E N 0.910 121.262 120.200 0.252 0.000 2.415 239 E HA 0.205 4.556 4.350 0.002 0.000 0.262 239 E C -0.568 176.131 176.600 0.166 0.000 1.038 239 E CA -0.671 55.840 56.400 0.184 0.000 0.921 239 E CB 0.852 30.661 29.700 0.182 0.000 0.950 239 E HN 0.533 nan 8.360 nan 0.000 0.438 240 M N 3.290 122.974 119.600 0.139 0.000 2.217 240 M HA 0.279 4.760 4.480 0.002 0.000 0.354 240 M C -1.463 174.867 176.300 0.050 0.000 1.225 240 M CA 0.119 55.480 55.300 0.101 0.000 1.137 240 M CB 0.405 33.081 32.600 0.127 0.000 1.576 240 M HN 0.668 nan 8.290 nan 0.000 0.461 241 L N 1.645 122.872 121.223 0.007 0.000 2.216 241 L HA 0.669 5.010 4.340 0.002 0.000 0.260 241 L C 0.172 176.995 176.870 -0.077 0.000 1.036 241 L CA -0.840 53.990 54.840 -0.016 0.000 0.914 241 L CB 1.593 43.648 42.059 -0.008 0.000 1.501 241 L HN 0.771 nan 8.230 nan 0.000 0.485 242 S N -1.999 113.650 115.700 -0.086 0.000 2.869 242 S HA 0.461 4.932 4.470 0.002 0.000 0.237 242 S C -0.823 173.664 174.600 -0.187 0.000 1.077 242 S CA -0.388 57.693 58.200 -0.198 0.000 1.140 242 S CB 0.206 63.318 63.200 -0.146 0.000 1.187 242 S HN 0.219 nan 8.310 nan 0.000 0.571 243 Y N 2.692 122.988 120.300 -0.007 0.000 2.457 243 Y HA 0.225 4.776 4.550 0.002 0.000 0.341 243 Y C 0.842 176.735 175.900 -0.012 0.000 1.240 243 Y CA -0.232 57.864 58.100 -0.006 0.000 1.437 243 Y CB 0.117 38.574 38.460 -0.006 0.000 1.328 243 Y HN 0.624 nan 8.280 nan 0.000 0.588 244 N N 0.511 119.319 118.700 0.181 0.000 2.476 244 N HA 0.197 4.938 4.740 0.002 0.000 0.275 244 N C 0.175 175.729 175.510 0.073 0.000 1.190 244 N CA -0.620 52.480 53.050 0.085 0.000 0.977 244 N CB 0.612 39.146 38.487 0.078 0.000 1.200 244 N HN 0.631 nan 8.380 nan 0.000 0.515 245 L N -0.819 120.402 121.223 -0.003 0.000 2.353 245 L HA -0.136 4.205 4.340 0.002 0.000 0.220 245 L C 1.443 178.355 176.870 0.070 0.000 1.133 245 L CA 1.122 55.947 54.840 -0.025 0.000 0.798 245 L CB -0.594 41.383 42.059 -0.136 0.000 0.922 245 L HN 0.615 nan 8.230 nan 0.000 0.445 246 Y N 1.272 121.584 120.300 0.020 0.000 2.220 246 Y HA -0.208 4.344 4.550 0.002 0.000 0.291 246 Y C 2.334 178.264 175.900 0.050 0.000 1.129 246 Y CA 1.331 59.477 58.100 0.078 0.000 1.161 246 Y CB -0.081 38.439 38.460 0.100 0.000 0.997 246 Y HN 0.201 nan 8.280 nan 0.000 0.522 247 D N 0.092 120.521 120.400 0.049 0.000 2.123 247 D HA -0.199 4.442 4.640 0.002 0.000 0.196 247 D C 2.188 178.352 176.300 -0.228 0.000 0.992 247 D CA 1.389 55.344 54.000 -0.075 0.000 0.833 247 D CB -0.580 40.253 40.800 0.055 0.000 0.954 247 D HN 0.356 nan 8.370 nan 0.000 0.455 248 L N 0.775 121.905 121.223 -0.154 0.000 2.079 248 L HA -0.104 4.237 4.340 0.002 0.000 0.210 248 L C 2.132 178.878 176.870 -0.207 0.000 1.081 248 L CA 1.304 56.046 54.840 -0.164 0.000 0.752 248 L CB -0.539 41.503 42.059 -0.029 0.000 0.896 248 L HN 0.027 nan 8.230 nan 0.000 0.433 249 L N -0.966 120.117 121.223 -0.233 0.000 2.217 249 L HA -0.142 4.199 4.340 0.002 0.000 0.211 249 L C 2.681 179.143 176.870 -0.680 0.000 1.107 249 L CA 1.066 55.729 54.840 -0.294 0.000 0.783 249 L CB -0.358 41.624 42.059 -0.129 0.000 0.919 249 L HN 0.314 nan 8.230 nan 0.000 0.442 250 R N 0.579 120.601 120.500 -0.796 0.000 2.115 250 R HA -0.113 4.228 4.340 0.002 0.000 0.230 250 R C 1.690 177.597 176.300 -0.654 0.000 1.111 250 R CA 1.409 56.896 56.100 -1.022 0.000 0.976 250 R CB -0.116 29.834 30.300 -0.583 0.000 0.870 250 R HN 0.458 nan 8.270 nan 0.000 0.445 251 N N -0.839 117.592 118.700 -0.448 0.000 2.494 251 N HA -0.082 4.659 4.740 0.002 0.000 0.182 251 N C 0.623 175.967 175.510 -0.276 0.000 1.076 251 N CA 1.231 54.088 53.050 -0.322 0.000 0.908 251 N CB 0.280 38.593 38.487 -0.290 0.000 0.967 251 N HN 0.341 nan 8.380 nan 0.000 0.449 252 T N -2.352 112.016 114.554 -0.311 0.000 3.122 252 T HA 0.129 4.480 4.350 0.002 0.000 0.250 252 T C 0.339 174.894 174.700 -0.242 0.000 1.067 252 T CA -0.353 61.614 62.100 -0.220 0.000 0.966 252 T CB 0.076 68.847 68.868 -0.163 0.000 1.002 252 T HN 0.035 nan 8.240 nan 0.000 0.542 253 N N 1.339 119.809 118.700 -0.383 0.000 2.735 253 N HA -0.193 4.548 4.740 0.002 0.000 0.248 253 N C -0.660 174.733 175.510 -0.196 0.000 1.083 253 N CA 0.964 53.812 53.050 -0.337 0.000 0.703 253 N CB -2.106 36.304 38.487 -0.129 0.000 1.005 253 N HN 0.607 nan 8.380 nan 0.000 0.550 254 F N -1.762 118.136 119.950 -0.086 0.000 3.040 254 F HA -0.271 4.257 4.527 0.002 0.000 0.298 254 F C 1.334 177.098 175.800 -0.060 0.000 0.948 254 F CA 0.832 58.789 58.000 -0.071 0.000 1.022 254 F CB -2.004 36.965 39.000 -0.050 0.000 1.023 254 F HN 0.292 nan 8.300 nan 0.000 0.742 255 R N -0.069 120.432 120.500 0.002 0.000 2.373 255 R HA 0.478 4.819 4.340 0.002 0.000 0.221 255 R C 1.288 177.554 176.300 -0.057 0.000 0.893 255 R CA 0.287 56.373 56.100 -0.024 0.000 1.049 255 R CB 0.924 31.194 30.300 -0.049 0.000 1.119 255 R HN 0.582 nan 8.270 nan 0.000 0.535 256 G N 1.074 109.850 108.800 -0.040 0.000 2.707 256 G HA2 -0.207 3.754 3.960 0.002 0.000 0.686 256 G HA3 -0.207 3.754 3.960 0.002 0.000 0.686 256 G C -0.408 174.480 174.900 -0.020 0.000 1.315 256 G CA -0.459 44.622 45.100 -0.030 0.000 0.832 256 G HN 0.171 nan 8.290 nan 0.000 0.573 257 V N -1.641 118.301 119.914 0.047 0.000 2.975 257 V HA 0.944 5.065 4.120 0.002 0.000 0.318 257 V C 1.138 177.308 176.094 0.127 0.000 1.077 257 V CA 0.260 62.593 62.300 0.055 0.000 1.000 257 V CB 1.289 33.152 31.823 0.067 0.000 1.066 257 V HN 2.537 nan 8.190 nan 0.000 0.452 258 S N 1.569 117.324 115.700 0.091 0.000 2.569 258 S HA 0.099 4.570 4.470 0.002 0.000 0.274 258 S C 0.812 175.463 174.600 0.085 0.000 1.353 258 S CA 0.172 58.491 58.200 0.198 0.000 1.023 258 S CB 0.484 63.759 63.200 0.125 0.000 0.876 258 S HN 1.079 nan 8.310 nan 0.000 0.540 259 L N 1.504 122.697 121.223 -0.049 0.000 2.265 259 L HA -0.019 4.322 4.340 0.002 0.000 0.215 259 L C 1.940 178.529 176.870 -0.468 0.000 1.117 259 L CA 1.525 55.989 54.840 -0.626 0.000 0.782 259 L CB -1.015 40.300 42.059 -1.240 0.000 0.914 259 L HN 0.703 nan 8.230 nan 0.000 0.441 260 N N -1.009 117.510 118.700 -0.302 0.000 2.300 260 N HA -0.111 4.630 4.740 0.002 0.000 0.179 260 N C 1.720 177.067 175.510 -0.271 0.000 1.016 260 N CA 1.006 53.891 53.050 -0.274 0.000 0.876 260 N CB -0.092 38.290 38.487 -0.174 0.000 0.979 260 N HN 0.282 nan 8.380 nan 0.000 0.432 261 L N 1.483 122.542 121.223 -0.274 0.000 2.131 261 L HA 0.040 4.381 4.340 0.002 0.000 0.206 261 L C 1.962 178.484 176.870 -0.581 0.000 1.087 261 L CA 1.578 56.150 54.840 -0.448 0.000 0.767 261 L CB -1.043 40.777 42.059 -0.397 0.000 0.917 261 L HN -0.003 nan 8.230 nan 0.000 0.441 262 T N -0.313 114.055 114.554 -0.310 0.000 2.788 262 T HA -0.229 4.122 4.350 0.002 0.000 0.268 262 T C 1.991 176.679 174.700 -0.021 0.000 1.044 262 T CA 1.666 63.696 62.100 -0.117 0.000 1.139 262 T CB -0.262 68.508 68.868 -0.164 0.000 0.867 262 T HN 0.344 nan 8.240 nan 0.000 0.454 263 R N 1.123 121.561 120.500 -0.103 0.000 2.081 263 R HA -0.068 4.273 4.340 0.002 0.000 0.235 263 R C 2.258 178.603 176.300 0.075 0.000 1.131 263 R CA 1.389 57.474 56.100 -0.025 0.000 0.960 263 R CB -0.054 29.980 30.300 -0.443 0.000 0.856 263 R HN 0.320 nan 8.270 nan 0.000 0.436 264 K N -0.468 119.879 120.400 -0.088 0.000 2.057 264 K HA -0.125 4.196 4.320 0.002 0.000 0.207 264 K C 1.961 178.621 176.600 0.101 0.000 1.049 264 K CA 1.429 57.688 56.287 -0.046 0.000 0.931 264 K CB -0.173 32.223 32.500 -0.173 0.000 0.714 264 K HN 0.101 nan 8.250 nan 0.000 0.440 265 F N 1.093 121.074 119.950 0.052 0.000 2.113 265 F HA -0.099 4.429 4.527 0.002 0.000 0.297 265 F C 2.579 178.410 175.800 0.053 0.000 1.103 265 F CA 0.770 58.793 58.000 0.038 0.000 1.248 265 F CB -1.272 37.754 39.000 0.044 0.000 0.999 265 F HN 0.006 nan 8.300 nan 0.000 0.475 266 A N -0.425 122.612 122.820 0.361 0.000 1.917 266 A HA -0.293 4.028 4.320 0.002 0.000 0.219 266 A C 2.257 180.005 177.584 0.274 0.000 1.182 266 A CA 2.015 54.267 52.037 0.359 0.000 0.633 266 A CB -1.080 18.230 19.000 0.517 0.000 0.819 266 A HN 0.490 nan 8.150 nan 0.000 0.448 267 Q N -0.800 119.152 119.800 0.253 0.000 2.119 267 Q HA -0.235 4.106 4.340 0.002 0.000 0.201 267 Q C 2.226 178.072 176.000 -0.257 0.000 0.972 267 Q CA 1.721 57.414 55.803 -0.183 0.000 0.847 267 Q CB -0.136 28.512 28.738 -0.150 0.000 0.903 267 Q HN 0.825 nan 8.270 nan 0.000 0.433 268 Q N -0.688 118.969 119.800 -0.239 0.000 2.079 268 Q HA -0.127 4.214 4.340 0.002 0.000 0.200 268 Q C 2.151 177.882 176.000 -0.449 0.000 0.974 268 Q CA 1.127 56.552 55.803 -0.630 0.000 0.840 268 Q CB -0.005 28.420 28.738 -0.521 0.000 0.898 268 Q HN 0.399 nan 8.270 nan 0.000 0.430 269 M N 0.076 119.578 119.600 -0.163 0.000 2.108 269 M HA -0.189 4.292 4.480 0.002 0.000 0.261 269 M C 2.275 178.547 176.300 -0.046 0.000 1.066 269 M CA 1.129 56.387 55.300 -0.070 0.000 1.107 269 M CB -1.115 31.484 32.600 -0.002 0.000 1.356 269 M HN 0.358 nan 8.290 nan 0.000 0.406 270 C N -0.047 119.216 119.300 -0.062 0.000 2.440 270 C HA -0.105 4.356 4.460 0.002 0.000 0.278 270 C C 2.806 177.771 174.990 -0.042 0.000 1.295 270 C CA 1.272 60.264 59.018 -0.043 0.000 1.738 270 C CB -1.050 26.630 27.740 -0.101 0.000 1.987 270 C HN 0.564 nan 8.230 nan 0.000 0.492 271 T N 0.960 115.447 114.554 -0.112 0.000 2.821 271 T HA -0.075 4.276 4.350 0.002 0.000 0.267 271 T C 2.087 176.860 174.700 0.122 0.000 1.046 271 T CA 1.474 63.562 62.100 -0.020 0.000 1.139 271 T CB -0.303 68.516 68.868 -0.082 0.000 0.871 271 T HN 0.629 nan 8.240 nan 0.000 0.454 272 A N 1.287 124.165 122.820 0.097 0.000 1.898 272 A HA 0.086 4.407 4.320 0.002 0.000 0.216 272 A C 2.263 180.005 177.584 0.263 0.000 1.181 272 A CA 0.996 53.180 52.037 0.246 0.000 0.620 272 A CB -0.744 18.382 19.000 0.210 0.000 0.819 272 A HN 0.459 nan 8.150 nan 0.000 0.442 273 L N -0.989 120.331 121.223 0.162 0.000 2.141 273 L HA -0.130 4.211 4.340 0.002 0.000 0.209 273 L C 2.510 179.470 176.870 0.150 0.000 1.094 273 L CA 0.771 55.703 54.840 0.152 0.000 0.763 273 L CB -0.461 41.663 42.059 0.109 0.000 0.908 273 L HN 0.441 nan 8.230 nan 0.000 0.437 274 L N -0.392 120.921 121.223 0.151 0.000 2.017 274 L HA -0.230 4.112 4.340 0.002 0.000 0.208 274 L C 2.346 179.320 176.870 0.173 0.000 1.073 274 L CA 1.732 56.658 54.840 0.144 0.000 0.745 274 L CB -0.679 41.464 42.059 0.139 0.000 0.894 274 L HN 0.119 nan 8.230 nan 0.000 0.432 275 F N -0.173 119.825 119.950 0.080 0.000 2.102 275 F HA -0.197 4.331 4.527 0.002 0.000 0.298 275 F C 2.051 177.888 175.800 0.062 0.000 1.105 275 F CA 1.698 59.740 58.000 0.070 0.000 1.239 275 F CB -0.391 38.657 39.000 0.081 0.000 0.991 275 F HN 0.035 nan 8.300 nan 0.000 0.474 276 L N -0.091 121.140 121.223 0.014 0.000 2.353 276 L HA -0.142 4.199 4.340 0.002 0.000 0.220 276 L C 2.466 179.278 176.870 -0.097 0.000 1.133 276 L CA 0.921 55.710 54.840 -0.086 0.000 0.798 276 L CB -1.042 41.106 42.059 0.149 0.000 0.922 276 L HN 0.299 nan 8.230 nan 0.000 0.445 277 A N -0.635 122.161 122.820 -0.040 0.000 2.178 277 A HA -0.012 4.309 4.320 0.002 0.000 0.211 277 A C 1.360 178.912 177.584 -0.054 0.000 1.157 277 A CA 0.533 52.560 52.037 -0.016 0.000 0.780 277 A CB -0.511 18.510 19.000 0.036 0.000 0.828 277 A HN 0.403 nan 8.150 nan 0.000 0.476 278 T N -0.821 113.666 114.554 -0.112 0.000 2.905 278 T HA 0.148 4.499 4.350 0.002 0.000 0.299 278 T C -1.142 173.516 174.700 -0.071 0.000 1.024 278 T CA -0.474 61.577 62.100 -0.082 0.000 1.151 278 T CB 0.556 69.374 68.868 -0.082 0.000 0.987 278 T HN 0.085 nan 8.240 nan 0.000 0.535 279 P HA -0.221 nan 4.420 nan 0.000 0.221 279 P C 1.259 178.551 177.300 -0.013 0.000 1.160 279 P CA 1.756 64.847 63.100 -0.015 0.000 0.933 279 P CB 0.014 31.710 31.700 -0.005 0.000 0.793 280 E N -1.250 118.959 120.200 0.015 0.000 2.209 280 E HA -0.129 4.222 4.350 0.002 0.000 0.196 280 E C 1.966 178.536 176.600 -0.051 0.000 0.993 280 E CA 0.959 57.381 56.400 0.037 0.000 0.819 280 E CB -0.730 29.091 29.700 0.201 0.000 0.745 280 E HN 0.283 nan 8.360 nan 0.000 0.477 281 L N -0.878 120.262 121.223 -0.138 0.000 2.187 281 L HA 0.092 4.433 4.340 0.002 0.000 0.197 281 L C 0.658 177.462 176.870 -0.109 0.000 1.090 281 L CA 0.324 55.039 54.840 -0.208 0.000 0.781 281 L CB -0.252 41.575 42.059 -0.387 0.000 0.956 281 L HN -0.118 nan 8.230 nan 0.000 0.463 282 S N 0.848 116.495 115.700 -0.087 0.000 3.550 282 S HA -0.151 4.320 4.470 0.002 0.000 0.372 282 S C -0.048 174.556 174.600 0.006 0.000 0.966 282 S CA 0.202 58.387 58.200 -0.024 0.000 1.229 282 S CB -1.640 61.557 63.200 -0.005 0.000 0.917 282 S HN 0.244 nan 8.310 nan 0.000 0.496 283 I N 1.405 121.978 120.570 0.005 0.000 2.365 283 I HA 0.384 4.555 4.170 0.002 0.000 0.291 283 I C 0.511 176.705 176.117 0.129 0.000 1.004 283 I CA -0.416 60.925 61.300 0.069 0.000 1.311 283 I CB 1.068 39.114 38.000 0.077 0.000 1.401 283 I HN 0.245 nan 8.210 nan 0.000 0.491 284 I N 5.660 126.315 120.570 0.141 0.000 2.328 284 I HA 0.124 4.295 4.170 0.002 0.000 0.287 284 I C 1.341 177.539 176.117 0.135 0.000 1.012 284 I CA -0.487 60.903 61.300 0.150 0.000 1.195 284 I CB 1.080 39.172 38.000 0.152 0.000 1.350 284 I HN 0.694 nan 8.210 nan 0.000 0.464 285 H N 5.467 124.573 119.070 0.061 0.000 2.352 285 H HA -0.205 4.353 4.556 0.002 0.000 0.299 285 H C 1.502 176.769 175.328 -0.101 0.000 1.097 285 H CA 2.157 58.159 56.048 -0.075 0.000 1.311 285 H CB 0.445 30.104 29.762 -0.172 0.000 1.377 285 H HN 0.881 nan 8.280 nan 0.000 0.504 286 C N -0.220 119.133 119.300 0.087 0.000 4.663 286 C HA -0.220 4.241 4.460 0.002 0.000 0.272 286 C C 0.626 175.652 174.990 0.060 0.000 1.566 286 C CA 1.532 60.561 59.018 0.019 0.000 1.735 286 C CB -1.658 26.045 27.740 -0.062 0.000 1.857 286 C HN 0.751 nan 8.230 nan 0.000 0.674 287 D N -0.509 120.049 120.400 0.263 0.000 2.914 287 D HA 0.328 4.969 4.640 0.002 0.000 0.349 287 D C 0.012 176.356 176.300 0.072 0.000 1.540 287 D CA -0.173 53.922 54.000 0.158 0.000 0.778 287 D CB 0.033 40.868 40.800 0.059 0.000 1.213 287 D HN 0.474 nan 8.370 nan 0.000 0.451 288 L N 1.792 122.970 121.223 -0.075 0.000 2.455 288 L HA 0.263 4.604 4.340 0.002 0.000 0.272 288 L C 0.545 177.198 176.870 -0.363 0.000 1.174 288 L CA 0.581 55.223 54.840 -0.329 0.000 0.869 288 L CB 0.349 42.241 42.059 -0.277 0.000 1.130 288 L HN 0.113 nan 8.230 nan 0.000 0.474 289 K N 1.996 122.134 120.400 -0.437 0.000 2.642 289 K HA 0.367 4.688 4.320 0.002 0.000 0.290 289 K C -2.826 173.558 176.600 -0.361 0.000 1.006 289 K CA -1.469 54.416 56.287 -0.670 0.000 0.869 289 K CB 1.057 33.217 32.500 -0.566 0.000 1.499 289 K HN -0.084 nan 8.250 nan 0.000 0.403 290 P HA -0.208 nan 4.420 nan 0.000 0.216 290 P C 0.389 177.676 177.300 -0.021 0.000 1.154 290 P CA 1.595 64.666 63.100 -0.048 0.000 0.865 290 P CB 0.109 31.915 31.700 0.176 0.000 0.789 291 E N -1.159 119.027 120.200 -0.024 0.000 2.267 291 E HA -0.127 4.225 4.350 0.002 0.000 0.197 291 E C 1.055 177.631 176.600 -0.039 0.000 0.998 291 E CA 0.841 57.238 56.400 -0.006 0.000 0.830 291 E CB -0.710 28.965 29.700 -0.042 0.000 0.751 291 E HN 0.281 nan 8.360 nan 0.000 0.491 292 N N -0.097 118.544 118.700 -0.098 0.000 2.235 292 N HA 0.157 4.898 4.740 0.002 0.000 0.209 292 N C -0.587 174.843 175.510 -0.133 0.000 1.122 292 N CA 0.168 53.151 53.050 -0.112 0.000 0.845 292 N CB 0.734 39.138 38.487 -0.140 0.000 1.004 292 N HN 0.144 nan 8.380 nan 0.000 0.499 293 I N 1.289 121.783 120.570 -0.127 0.000 2.410 293 I HA 0.299 4.470 4.170 0.002 0.000 0.286 293 I C -0.902 175.150 176.117 -0.108 0.000 1.009 293 I CA -0.699 60.519 61.300 -0.138 0.000 1.111 293 I CB 1.446 39.324 38.000 -0.203 0.000 1.262 293 I HN -0.332 nan 8.210 nan 0.000 0.443 294 L N 6.530 127.712 121.223 -0.067 0.000 2.333 294 L HA 0.566 4.907 4.340 0.002 0.000 0.269 294 L C -0.288 176.574 176.870 -0.014 0.000 1.010 294 L CA -0.487 54.334 54.840 -0.032 0.000 0.818 294 L CB 1.785 43.834 42.059 -0.017 0.000 1.306 294 L HN 0.407 nan 8.230 nan 0.000 0.430 295 L N 0.660 121.897 121.223 0.023 0.000 2.350 295 L HA 0.235 4.576 4.340 0.002 0.000 0.275 295 L C 0.769 177.671 176.870 0.053 0.000 1.099 295 L CA -0.407 54.473 54.840 0.067 0.000 0.808 295 L CB 1.413 43.546 42.059 0.123 0.000 1.149 295 L HN 0.799 nan 8.230 nan 0.000 0.442 296 C N 1.018 120.358 119.300 0.067 0.000 2.473 296 C HA -0.064 4.397 4.460 0.002 0.000 0.279 296 C C 1.180 176.187 174.990 0.029 0.000 1.250 296 C CA 0.460 59.505 59.018 0.045 0.000 1.713 296 C CB -0.677 27.092 27.740 0.049 0.000 2.066 296 C HN 0.806 nan 8.230 nan 0.000 0.474 297 N N 0.394 119.121 118.700 0.045 0.000 2.321 297 N HA 0.212 4.953 4.740 0.002 0.000 0.299 297 N C -2.104 173.444 175.510 0.063 0.000 1.048 297 N CA -1.433 51.638 53.050 0.035 0.000 0.836 297 N CB 2.119 40.628 38.487 0.036 0.000 1.269 297 N HN 0.080 nan 8.380 nan 0.000 0.486 298 P HA -0.061 nan 4.420 nan 0.000 0.228 298 P C 0.352 177.725 177.300 0.121 0.000 1.151 298 P CA 1.158 64.339 63.100 0.135 0.000 0.770 298 P CB 0.687 32.469 31.700 0.137 0.000 0.786 299 K N -0.646 119.801 120.400 0.078 0.000 2.190 299 K HA 0.095 4.416 4.320 0.002 0.000 0.202 299 K C 1.446 178.082 176.600 0.060 0.000 1.045 299 K CA 0.227 56.550 56.287 0.060 0.000 0.976 299 K CB 0.111 32.635 32.500 0.040 0.000 0.849 299 K HN 0.068 nan 8.250 nan 0.000 0.468 300 R N 0.613 121.152 120.500 0.064 0.000 2.652 300 R HA 0.076 4.417 4.340 0.002 0.000 0.272 300 R C 1.028 177.392 176.300 0.106 0.000 1.162 300 R CA 0.365 56.505 56.100 0.068 0.000 1.199 300 R CB 0.494 30.831 30.300 0.062 0.000 1.166 300 R HN 0.112 nan 8.270 nan 0.000 0.597 301 S N -1.045 114.723 115.700 0.114 0.000 2.593 301 S HA 0.276 4.747 4.470 0.002 0.000 0.236 301 S C 0.363 175.129 174.600 0.278 0.000 0.991 301 S CA -0.578 57.737 58.200 0.191 0.000 0.963 301 S CB 0.636 63.864 63.200 0.047 0.000 0.865 301 S HN 0.619 nan 8.310 nan 0.000 0.488 302 A N 2.506 125.449 122.820 0.205 0.000 2.440 302 A HA 0.647 4.968 4.320 0.002 0.000 0.251 302 A C 0.298 178.014 177.584 0.220 0.000 1.089 302 A CA -0.635 51.538 52.037 0.227 0.000 0.779 302 A CB -0.246 18.852 19.000 0.163 0.000 1.022 302 A HN 0.825 nan 8.150 nan 0.000 0.492 303 I N -1.188 119.528 120.570 0.244 0.000 3.002 303 I HA 0.769 4.940 4.170 0.002 0.000 0.310 303 I C -0.587 175.646 176.117 0.195 0.000 1.087 303 I CA -1.133 60.252 61.300 0.142 0.000 1.017 303 I CB 2.324 40.326 38.000 0.003 0.000 1.226 303 I HN 0.459 nan 8.210 nan 0.000 0.443 304 K N 3.183 123.651 120.400 0.114 0.000 2.502 304 K HA 0.603 4.924 4.320 0.002 0.000 0.257 304 K C -1.420 175.232 176.600 0.086 0.000 0.938 304 K CA -0.715 55.657 56.287 0.142 0.000 0.819 304 K CB 3.167 35.738 32.500 0.118 0.000 1.333 304 K HN 0.554 nan 8.250 nan 0.000 0.434 305 I N 2.585 123.236 120.570 0.135 0.000 2.396 305 I HA 0.251 4.422 4.170 0.002 0.000 0.292 305 I C 0.365 176.586 176.117 0.174 0.000 0.999 305 I CA -0.806 60.544 61.300 0.083 0.000 1.310 305 I CB 1.365 39.427 38.000 0.103 0.000 1.404 305 I HN 0.343 nan 8.210 nan 0.000 0.496 306 V N 1.401 121.347 119.914 0.053 0.000 3.164 306 V HA 0.636 4.757 4.120 0.002 0.000 0.313 306 V C -0.541 175.551 176.094 -0.004 0.000 1.188 306 V CA -0.760 61.566 62.300 0.044 0.000 1.058 306 V CB 1.777 33.529 31.823 -0.118 0.000 1.110 306 V HN 0.838 nan 8.190 nan 0.000 0.453 307 D N -0.127 120.240 120.400 -0.055 0.000 4.044 307 D HA -0.195 4.446 4.640 0.002 0.000 0.242 307 D C -0.563 175.571 176.300 -0.275 0.000 1.076 307 D CA 0.816 54.738 54.000 -0.131 0.000 1.171 307 D CB -0.978 39.749 40.800 -0.122 0.000 0.866 307 D HN 0.692 nan 8.370 nan 0.000 0.413 308 F N 0.227 120.088 119.950 -0.148 0.000 2.668 308 F HA 0.322 4.850 4.527 0.001 0.000 0.297 308 F C 2.233 177.933 175.800 -0.168 0.000 1.124 308 F CA 0.149 58.021 58.000 -0.212 0.000 1.353 308 F CB 0.738 39.678 39.000 -0.100 0.000 0.992 308 F HN 0.378 nan 8.300 nan 0.000 0.524 309 G N -0.710 108.052 108.800 -0.063 0.000 2.470 309 G HA2 -0.174 3.787 3.960 0.002 0.000 0.220 309 G HA3 -0.174 3.787 3.960 0.002 0.000 0.220 309 G C 1.519 176.388 174.900 -0.051 0.000 1.121 309 G CA 0.837 45.919 45.100 -0.030 0.000 0.766 309 G HN 0.318 nan 8.290 nan 0.000 0.553 310 S N -0.020 115.601 115.700 -0.131 0.000 2.578 310 S HA 0.283 4.754 4.470 0.002 0.000 0.231 310 S C 0.940 175.446 174.600 -0.157 0.000 0.994 310 S CA -0.458 57.655 58.200 -0.145 0.000 0.956 310 S CB 0.531 63.645 63.200 -0.142 0.000 0.870 310 S HN 0.252 nan 8.310 nan 0.000 0.494 311 S N 1.908 117.520 115.700 -0.145 0.000 2.600 311 S HA 0.491 4.962 4.470 0.002 0.000 0.265 311 S C 0.254 174.872 174.600 0.030 0.000 1.325 311 S CA -0.574 57.589 58.200 -0.061 0.000 1.002 311 S CB 0.485 63.727 63.200 0.069 0.000 0.921 311 S HN 0.659 nan 8.310 nan 0.000 0.554 312 C N 0.321 119.669 119.300 0.080 0.000 3.239 312 C HA 0.596 5.057 4.460 0.002 0.000 0.329 312 C C -0.805 174.252 174.990 0.111 0.000 1.252 312 C CA -1.194 57.893 59.018 0.116 0.000 1.323 312 C CB 0.362 28.216 27.740 0.190 0.000 1.663 312 C HN 0.842 nan 8.230 nan 0.000 0.487 313 Q N 0.576 120.429 119.800 0.088 0.000 2.256 313 Q HA 0.516 4.857 4.340 0.002 0.000 0.232 313 Q C -0.346 175.699 176.000 0.075 0.000 0.965 313 Q CA -0.735 55.106 55.803 0.063 0.000 0.908 313 Q CB 1.067 29.823 28.738 0.030 0.000 1.209 313 Q HN 0.696 nan 8.270 nan 0.000 0.489 314 L N 0.924 122.183 121.223 0.060 0.000 2.499 314 L HA 0.367 4.708 4.340 0.002 0.000 0.273 314 L C 0.079 176.965 176.870 0.027 0.000 1.195 314 L CA 1.357 56.230 54.840 0.056 0.000 0.882 314 L CB 0.041 42.127 42.059 0.045 0.000 1.133 314 L HN 0.693 nan 8.230 nan 0.000 0.483 315 G N 4.225 113.030 108.800 0.008 0.000 2.488 315 G HA2 0.308 4.269 3.960 0.002 0.000 0.301 315 G HA3 0.308 4.269 3.960 0.002 0.000 0.301 315 G C -1.621 173.243 174.900 -0.059 0.000 1.339 315 G CA -0.575 44.515 45.100 -0.018 0.000 0.803 315 G HN 0.787 nan 8.290 nan 0.000 0.482 316 Q N 0.726 120.483 119.800 -0.071 0.000 2.386 316 Q HA 0.122 4.463 4.340 0.002 0.000 0.282 316 Q C 0.223 176.133 176.000 -0.150 0.000 1.050 316 Q CA 0.210 55.950 55.803 -0.106 0.000 0.918 316 Q CB 1.140 29.825 28.738 -0.090 0.000 1.266 316 Q HN 0.589 nan 8.270 nan 0.000 0.423 317 R N 1.746 122.120 120.500 -0.210 0.000 2.734 317 R HA 0.185 4.526 4.340 0.002 0.000 0.266 317 R C 0.640 176.790 176.300 -0.250 0.000 1.044 317 R CA 0.450 56.387 56.100 -0.272 0.000 1.128 317 R CB 0.373 30.477 30.300 -0.328 0.000 1.010 317 R HN 0.862 nan 8.270 nan 0.000 0.461 318 I N 0.707 121.072 120.570 -0.341 0.000 4.676 318 I HA 0.089 4.260 4.170 0.002 0.000 0.306 318 I C -0.575 175.229 176.117 -0.522 0.000 1.178 318 I CA -0.274 60.683 61.300 -0.572 0.000 1.335 318 I CB 0.400 37.791 38.000 -1.015 0.000 1.541 318 I HN 0.483 nan 8.210 nan 0.000 0.469 319 Y N 0.834 121.192 120.300 0.097 0.000 2.598 319 Y HA 0.714 5.264 4.550 0.001 0.000 0.340 319 Y C -0.116 175.895 175.900 0.186 0.000 1.038 319 Y CA -0.884 57.281 58.100 0.109 0.000 1.100 319 Y CB 0.822 39.336 38.460 0.091 0.000 1.281 319 Y HN -0.099 nan 8.280 nan 0.000 0.488 323 Q N 1.066 120.841 119.800 -0.041 0.000 3.236 323 Q HA -0.053 4.288 4.340 0.002 0.000 0.024 323 Q C -0.833 175.199 176.000 0.054 0.000 1.713 323 Q CA 0.525 56.342 55.803 0.022 0.000 0.236 323 Q CB -0.573 28.189 28.738 0.040 0.000 0.735 323 Q HN 0.841 nan 8.270 nan 0.000 0.322 324 S N 0.758 116.526 115.700 0.112 0.000 2.564 324 S HA 0.080 4.551 4.470 0.002 0.000 0.278 324 S C 1.181 175.842 174.600 0.101 0.000 1.333 324 S CA -0.173 58.082 58.200 0.092 0.000 1.048 324 S CB 1.243 64.542 63.200 0.166 0.000 0.900 324 S HN 0.541 nan 8.310 nan 0.000 0.505 325 R N 1.376 121.874 120.500 -0.004 0.000 2.112 325 R HA -0.169 4.172 4.340 0.002 0.000 0.242 325 R C 1.380 177.778 176.300 0.162 0.000 1.137 325 R CA 1.898 58.029 56.100 0.052 0.000 0.944 325 R CB -0.385 29.935 30.300 0.033 0.000 0.857 325 R HN 0.650 nan 8.270 nan 0.000 0.435 326 F N -0.585 119.270 119.950 -0.160 0.000 2.236 326 F HA -0.184 4.344 4.527 0.002 0.000 0.302 326 F C 1.325 176.823 175.800 -0.504 0.000 1.073 326 F CA 0.931 58.682 58.000 -0.415 0.000 1.336 326 F CB -0.707 37.822 39.000 -0.786 0.000 1.040 326 F HN 0.152 nan 8.300 nan 0.000 0.507 327 Y N -1.122 119.394 120.300 0.361 0.000 2.584 327 Y HA 0.269 4.820 4.550 0.002 0.000 0.254 327 Y C 0.992 177.116 175.900 0.373 0.000 1.177 327 Y CA -0.854 57.457 58.100 0.351 0.000 1.216 327 Y CB -0.301 38.291 38.460 0.219 0.000 1.172 327 Y HN -0.230 nan 8.280 nan 0.000 0.529 328 R N 2.370 123.059 120.500 0.316 0.000 2.370 328 R HA 0.185 4.526 4.340 0.002 0.000 0.309 328 R C 0.441 176.706 176.300 -0.058 0.000 1.059 328 R CA 0.032 56.209 56.100 0.128 0.000 0.981 328 R CB 0.429 30.757 30.300 0.047 0.000 0.972 328 R HN 0.311 nan 8.270 nan 0.000 0.437 329 S N 4.451 119.948 115.700 -0.339 0.000 2.584 329 S HA 0.125 4.596 4.470 0.002 0.000 0.270 329 S C -1.799 172.324 174.600 -0.794 0.000 1.346 329 S CA -1.190 56.348 58.200 -1.103 0.000 1.018 329 S CB 1.165 63.955 63.200 -0.683 0.000 0.899 329 S HN 0.484 nan 8.310 nan 0.000 0.542 330 P HA -0.166 nan 4.420 nan 0.000 0.215 330 P C 1.745 178.870 177.300 -0.291 0.000 1.157 330 P CA 1.414 64.206 63.100 -0.513 0.000 0.868 330 P CB -0.091 31.389 31.700 -0.366 0.000 0.788 331 E N -0.087 119.968 120.200 -0.241 0.000 2.118 331 E HA -0.133 4.218 4.350 0.002 0.000 0.195 331 E C 1.916 178.491 176.600 -0.041 0.000 0.992 331 E CA 1.414 57.754 56.400 -0.100 0.000 0.804 331 E CB -1.554 28.129 29.700 -0.030 0.000 0.741 331 E HN 0.107 nan 8.360 nan 0.000 0.458 332 V N 1.817 121.679 119.914 -0.087 0.000 2.358 332 V HA -0.204 3.917 4.120 0.002 0.000 0.246 332 V C 2.699 178.785 176.094 -0.013 0.000 1.047 332 V CA 1.376 63.653 62.300 -0.038 0.000 1.035 332 V CB -0.541 31.203 31.823 -0.130 0.000 0.658 332 V HN 0.168 nan 8.190 nan 0.000 0.452 333 L N -0.634 120.545 121.223 -0.073 0.000 2.083 333 L HA -0.159 4.182 4.340 0.002 0.000 0.209 333 L C 2.153 179.104 176.870 0.134 0.000 1.083 333 L CA 1.445 56.275 54.840 -0.017 0.000 0.752 333 L CB -0.365 41.566 42.059 -0.213 0.000 0.899 333 L HN 0.311 nan 8.230 nan 0.000 0.433 334 L N -0.434 120.826 121.223 0.061 0.000 2.599 334 L HA 0.104 4.445 4.340 0.002 0.000 0.230 334 L C 1.324 178.246 176.870 0.086 0.000 1.141 334 L CA 0.423 55.336 54.840 0.122 0.000 0.877 334 L CB -0.501 41.562 42.059 0.007 0.000 1.009 334 L HN 0.482 nan 8.230 nan 0.000 0.447 335 G N 0.397 109.246 108.800 0.082 0.000 2.221 335 G HA2 -0.294 3.667 3.960 0.002 0.000 0.265 335 G HA3 -0.294 3.667 3.960 0.002 0.000 0.265 335 G C 0.204 175.138 174.900 0.057 0.000 1.041 335 G CA 0.277 45.423 45.100 0.076 0.000 0.807 335 G HN 0.264 nan 8.290 nan 0.000 0.502 336 M N -0.541 119.093 119.600 0.056 0.000 2.527 336 M HA 0.459 4.940 4.480 0.002 0.000 0.283 336 M C -2.052 174.279 176.300 0.052 0.000 1.188 336 M CA -2.028 53.291 55.300 0.032 0.000 0.941 336 M CB 0.429 33.031 32.600 0.003 0.000 1.498 336 M HN -0.104 nan 8.290 nan 0.000 0.510 337 P HA 0.136 nan 4.420 nan 0.000 0.272 337 P C -1.804 175.504 177.300 0.013 0.000 1.223 337 P CA 0.125 63.178 63.100 -0.079 0.000 0.784 337 P CB 0.254 31.912 31.700 -0.069 0.000 0.923 338 Y N -0.757 119.551 120.300 0.013 0.000 2.562 338 Y HA 0.749 5.300 4.550 0.001 0.000 0.345 338 Y C -0.747 175.174 175.900 0.035 0.000 1.045 338 Y CA -1.359 56.754 58.100 0.021 0.000 1.028 338 Y CB 1.022 39.495 38.460 0.021 0.000 1.297 338 Y HN 0.439 nan 8.280 nan 0.000 0.463 339 D N 0.713 121.294 120.400 0.302 0.000 3.225 339 D HA 0.272 4.913 4.640 0.002 0.000 0.294 339 D C 0.210 176.636 176.300 0.210 0.000 1.306 339 D CA -0.673 53.455 54.000 0.213 0.000 1.019 339 D CB 0.452 41.322 40.800 0.117 0.000 1.344 339 D HN 0.383 nan 8.370 nan 0.000 0.615 340 L N 0.147 121.462 121.223 0.153 0.000 2.353 340 L HA 0.121 4.462 4.340 0.002 0.000 0.220 340 L C 2.353 179.310 176.870 0.144 0.000 1.133 340 L CA 1.663 56.588 54.840 0.141 0.000 0.798 340 L CB -1.047 41.081 42.059 0.115 0.000 0.922 340 L HN 0.636 nan 8.230 nan 0.000 0.445 341 A N 0.310 123.218 122.820 0.146 0.000 2.019 341 A HA -0.185 4.136 4.320 0.002 0.000 0.219 341 A C 2.201 179.887 177.584 0.171 0.000 1.164 341 A CA 1.632 53.762 52.037 0.155 0.000 0.644 341 A CB -0.946 18.142 19.000 0.146 0.000 0.805 341 A HN 0.593 nan 8.150 nan 0.000 0.449 342 I N -3.454 117.204 120.570 0.147 0.000 2.700 342 I HA -0.146 4.025 4.170 0.002 0.000 0.261 342 I C 1.173 177.398 176.117 0.180 0.000 1.219 342 I CA 1.821 63.198 61.300 0.128 0.000 1.463 342 I CB -0.323 37.689 38.000 0.021 0.000 1.092 342 I HN -0.005 nan 8.210 nan 0.000 0.452 343 D N 1.001 121.497 120.400 0.160 0.000 2.194 343 D HA -0.096 4.545 4.640 0.002 0.000 0.204 343 D C 1.997 178.392 176.300 0.158 0.000 0.964 343 D CA 1.134 55.222 54.000 0.147 0.000 0.846 343 D CB 0.047 40.923 40.800 0.128 0.000 0.962 343 D HN 0.365 nan 8.370 nan 0.000 0.490 344 M N 0.075 119.780 119.600 0.175 0.000 2.175 344 M HA -0.087 4.394 4.480 0.002 0.000 0.264 344 M C 1.833 178.248 176.300 0.192 0.000 1.063 344 M CA 1.113 56.509 55.300 0.160 0.000 1.119 344 M CB -0.437 32.260 32.600 0.161 0.000 1.377 344 M HN 0.195 nan 8.290 nan 0.000 0.415 345 W N 0.187 121.528 121.300 0.069 0.000 2.335 345 W HA -0.191 4.470 4.660 0.002 0.000 0.311 345 W C 1.859 178.445 176.519 0.112 0.000 1.213 345 W CA 1.919 59.310 57.345 0.077 0.000 1.274 345 W CB -0.905 28.598 29.460 0.072 0.000 1.148 345 W HN 0.228 nan 8.180 nan 0.000 0.498 346 S N 1.405 117.318 115.700 0.355 0.000 2.359 346 S HA -0.242 4.229 4.470 0.002 0.000 0.224 346 S C 1.740 176.395 174.600 0.092 0.000 1.035 346 S CA 1.625 59.987 58.200 0.270 0.000 1.018 346 S CB -0.927 62.405 63.200 0.219 0.000 0.876 346 S HN 0.258 nan 8.310 nan 0.000 0.448 347 L N 2.122 123.375 121.223 0.051 0.000 2.042 347 L HA -0.061 4.280 4.340 0.002 0.000 0.210 347 L C 2.281 179.136 176.870 -0.025 0.000 1.076 347 L CA 2.124 56.970 54.840 0.009 0.000 0.749 347 L CB -1.415 40.662 42.059 0.029 0.000 0.893 347 L HN 0.318 nan 8.230 nan 0.000 0.432 348 G N -1.357 107.387 108.800 -0.093 0.000 2.446 348 G HA2 -0.300 3.661 3.960 0.002 0.000 0.217 348 G HA3 -0.300 3.661 3.960 0.002 0.000 0.217 348 G C 1.603 176.380 174.900 -0.204 0.000 1.168 348 G CA 1.099 46.080 45.100 -0.200 0.000 0.771 348 G HN 0.555 nan 8.290 nan 0.000 0.551 349 C N 0.240 119.425 119.300 -0.192 0.000 2.425 349 C HA 0.089 4.550 4.460 0.002 0.000 0.277 349 C C 2.820 177.864 174.990 0.090 0.000 1.280 349 C CA 0.327 59.291 59.018 -0.090 0.000 1.744 349 C CB -0.974 26.824 27.740 0.097 0.000 1.989 349 C HN 0.464 nan 8.230 nan 0.000 0.491 350 I N 0.512 121.155 120.570 0.122 0.000 2.233 350 I HA -0.173 3.998 4.170 0.002 0.000 0.243 350 I C 2.428 178.613 176.117 0.113 0.000 1.093 350 I CA 1.410 62.778 61.300 0.113 0.000 1.380 350 I CB -0.400 37.590 38.000 -0.017 0.000 1.067 350 I HN 0.307 nan 8.210 nan 0.000 0.413 351 L N 0.005 121.286 121.223 0.096 0.000 2.012 351 L HA -0.225 4.116 4.340 0.002 0.000 0.210 351 L C 2.634 179.654 176.870 0.249 0.000 1.073 351 L CA 1.218 56.167 54.840 0.182 0.000 0.748 351 L CB -0.767 41.398 42.059 0.175 0.000 0.891 351 L HN 0.099 nan 8.230 nan 0.000 0.431 352 V N -0.021 119.979 119.914 0.142 0.000 2.332 352 V HA -0.315 3.806 4.120 0.002 0.000 0.248 352 V C 2.482 178.663 176.094 0.145 0.000 1.055 352 V CA 2.137 64.524 62.300 0.145 0.000 1.038 352 V CB -0.522 31.259 31.823 -0.071 0.000 0.651 352 V HN 0.523 nan 8.190 nan 0.000 0.450 353 E N -0.644 119.623 120.200 0.113 0.000 2.150 353 E HA -0.219 4.132 4.350 0.002 0.000 0.193 353 E C 2.244 178.947 176.600 0.171 0.000 0.985 353 E CA 1.046 57.527 56.400 0.135 0.000 0.814 353 E CB -0.032 29.783 29.700 0.191 0.000 0.752 353 E HN 0.338 nan 8.360 nan 0.000 0.466 354 M N -0.011 119.706 119.600 0.195 0.000 2.213 354 M HA -0.110 4.371 4.480 0.002 0.000 0.263 354 M C 1.972 178.397 176.300 0.208 0.000 1.062 354 M CA 1.540 56.965 55.300 0.208 0.000 1.105 354 M CB -0.972 31.782 32.600 0.258 0.000 1.385 354 M HN 0.246 nan 8.290 nan 0.000 0.417 355 H N -0.183 118.945 119.070 0.097 0.000 2.399 355 H HA 0.011 4.568 4.556 0.002 0.000 0.300 355 H C 1.956 177.330 175.328 0.076 0.000 1.048 355 H CA 2.172 58.255 56.048 0.059 0.000 1.370 355 H CB 0.166 29.937 29.762 0.015 0.000 1.428 355 H HN 0.397 nan 8.280 nan 0.000 0.534 356 T N -3.735 110.831 114.554 0.020 0.000 3.035 356 T HA 0.189 4.541 4.350 0.002 0.000 0.259 356 T C 1.866 176.562 174.700 -0.006 0.000 1.078 356 T CA 0.894 62.964 62.100 -0.050 0.000 1.132 356 T CB -0.144 68.725 68.868 0.002 0.000 0.900 356 T HN 0.540 nan 8.240 nan 0.000 0.480 357 G N 0.401 109.237 108.800 0.061 0.000 2.195 357 G HA2 -0.186 3.775 3.960 0.002 0.000 0.246 357 G HA3 -0.186 3.775 3.960 0.002 0.000 0.246 357 G C -0.164 174.845 174.900 0.181 0.000 0.984 357 G CA 0.145 45.326 45.100 0.134 0.000 0.633 357 G HN 0.703 nan 8.290 nan 0.000 0.525 358 E N 0.302 120.551 120.200 0.082 0.000 2.312 358 E HA 0.588 4.939 4.350 0.002 0.000 0.267 358 E C -2.718 173.873 176.600 -0.014 0.000 0.894 358 E CA -2.087 54.324 56.400 0.019 0.000 0.773 358 E CB 2.377 32.049 29.700 -0.048 0.000 1.241 358 E HN 0.046 nan 8.360 nan 0.000 0.432 359 P HA -0.037 nan 4.420 nan 0.000 0.267 359 P C 0.171 177.303 177.300 -0.281 0.000 1.205 359 P CA -0.117 62.892 63.100 -0.153 0.000 0.765 359 P CB 0.551 32.037 31.700 -0.355 0.000 0.828 360 L N 4.441 125.453 121.223 -0.352 0.000 2.083 360 L HA 0.026 4.367 4.340 0.002 0.000 0.209 360 L C 0.139 176.577 176.870 -0.720 0.000 1.083 360 L CA 1.984 56.450 54.840 -0.623 0.000 0.752 360 L CB -0.535 40.959 42.059 -0.941 0.000 0.899 360 L HN 0.198 nan 8.230 nan 0.000 0.433 361 F N -0.512 119.302 119.950 -0.226 0.000 2.676 361 F HA 0.347 4.875 4.527 0.002 0.000 0.371 361 F C 0.459 176.000 175.800 -0.432 0.000 1.141 361 F CA -0.904 56.968 58.000 -0.212 0.000 1.133 361 F CB 0.435 39.388 39.000 -0.079 0.000 1.376 361 F HN -0.061 nan 8.300 nan 0.000 0.491 362 S N 0.489 115.942 115.700 -0.413 0.000 3.208 362 S HA 0.501 4.972 4.470 0.002 0.000 0.195 362 S C 0.572 174.961 174.600 -0.352 0.000 1.394 362 S CA -0.609 57.017 58.200 -0.957 0.000 1.127 362 S CB -0.070 62.584 63.200 -0.909 0.000 1.282 362 S HN 0.671 nan 8.310 nan 0.000 0.513 363 G N 0.515 109.284 108.800 -0.052 0.000 2.491 363 G HA2 0.472 4.433 3.960 0.002 0.000 0.242 363 G HA3 0.472 4.433 3.960 0.002 0.000 0.242 363 G C 0.841 175.866 174.900 0.209 0.000 1.266 363 G CA -0.353 44.810 45.100 0.105 0.000 0.844 363 G HN 0.758 nan 8.290 nan 0.000 0.571 364 A N 1.552 124.459 122.820 0.145 0.000 2.178 364 A HA 0.312 4.633 4.320 0.002 0.000 0.211 364 A C 0.994 178.646 177.584 0.113 0.000 1.157 364 A CA 0.961 53.080 52.037 0.136 0.000 0.780 364 A CB -0.346 18.704 19.000 0.084 0.000 0.828 364 A HN 0.960 nan 8.150 nan 0.000 0.476 365 N N -3.105 115.665 118.700 0.117 0.000 3.179 365 N HA 0.170 4.911 4.740 0.002 0.000 0.250 365 N C -0.051 175.527 175.510 0.114 0.000 1.507 365 N CA -0.387 52.724 53.050 0.101 0.000 0.883 365 N CB 0.148 38.686 38.487 0.086 0.000 1.435 365 N HN -0.089 nan 8.380 nan 0.000 0.532 366 E N -0.484 119.789 120.200 0.122 0.000 2.110 366 E HA -0.131 4.220 4.350 0.002 0.000 0.193 366 E C 1.232 177.955 176.600 0.206 0.000 0.988 366 E CA 1.578 58.070 56.400 0.154 0.000 0.804 366 E CB -0.107 29.718 29.700 0.209 0.000 0.745 366 E HN 0.389 nan 8.360 nan 0.000 0.458 367 V N 1.480 121.554 119.914 0.266 0.000 2.358 367 V HA -0.234 3.887 4.120 0.002 0.000 0.246 367 V C 2.075 178.248 176.094 0.131 0.000 1.047 367 V CA 2.085 64.559 62.300 0.291 0.000 1.035 367 V CB -0.466 31.477 31.823 0.201 0.000 0.658 367 V HN 0.218 nan 8.190 nan 0.000 0.452 368 D N -0.517 119.976 120.400 0.155 0.000 2.144 368 D HA -0.216 4.425 4.640 0.002 0.000 0.199 368 D C 2.147 178.507 176.300 0.100 0.000 0.984 368 D CA 1.248 55.367 54.000 0.198 0.000 0.834 368 D CB -0.030 40.873 40.800 0.172 0.000 0.955 368 D HN 0.385 nan 8.370 nan 0.000 0.465 369 Q N -0.545 119.285 119.800 0.049 0.000 2.079 369 Q HA -0.098 4.243 4.340 0.002 0.000 0.200 369 Q C 1.936 177.850 176.000 -0.144 0.000 0.974 369 Q CA 1.371 57.171 55.803 -0.004 0.000 0.840 369 Q CB -0.381 28.371 28.738 0.023 0.000 0.898 369 Q HN 0.336 nan 8.270 nan 0.000 0.430 370 M N -0.017 119.421 119.600 -0.270 0.000 2.200 370 M HA -0.052 4.429 4.480 0.002 0.000 0.265 370 M C 1.345 177.449 176.300 -0.327 0.000 1.066 370 M CA 1.542 56.572 55.300 -0.449 0.000 1.127 370 M CB -0.350 31.672 32.600 -0.963 0.000 1.379 370 M HN 0.209 nan 8.290 nan 0.000 0.420 371 N N 0.152 118.675 118.700 -0.296 0.000 2.166 371 N HA -0.144 4.597 4.740 0.002 0.000 0.186 371 N C 1.579 176.969 175.510 -0.200 0.000 1.019 371 N CA 1.278 54.095 53.050 -0.388 0.000 0.856 371 N CB -0.145 37.837 38.487 -0.841 0.000 0.993 371 N HN 0.488 nan 8.380 nan 0.000 0.426 372 K N 0.638 121.006 120.400 -0.053 0.000 2.148 372 K HA 0.042 4.363 4.320 0.002 0.000 0.204 372 K C 2.036 178.655 176.600 0.032 0.000 1.050 372 K CA 0.537 56.872 56.287 0.080 0.000 0.942 372 K CB 0.090 32.686 32.500 0.160 0.000 0.724 372 K HN 0.174 nan 8.250 nan 0.000 0.446 373 I N 0.355 120.766 120.570 -0.265 0.000 2.286 373 I HA -0.232 3.939 4.170 0.002 0.000 0.245 373 I C 2.078 178.123 176.117 -0.120 0.000 1.104 373 I CA 0.854 61.803 61.300 -0.585 0.000 1.397 373 I CB -0.121 37.536 38.000 -0.571 0.000 1.072 373 I HN -0.085 nan 8.210 nan 0.000 0.417 374 V N 0.884 120.779 119.914 -0.032 0.000 2.407 374 V HA -0.273 3.848 4.120 0.002 0.000 0.248 374 V C 2.295 178.436 176.094 0.078 0.000 1.055 374 V CA 1.788 64.136 62.300 0.079 0.000 1.049 374 V CB -0.682 31.163 31.823 0.037 0.000 0.662 374 V HN 0.442 nan 8.190 nan 0.000 0.455 375 E N -0.305 119.928 120.200 0.056 0.000 2.171 375 E HA -0.193 4.158 4.350 0.002 0.000 0.197 375 E C 2.104 178.771 176.600 0.112 0.000 0.997 375 E CA 1.642 58.094 56.400 0.086 0.000 0.810 375 E CB -0.093 29.673 29.700 0.109 0.000 0.738 375 E HN 0.533 nan 8.360 nan 0.000 0.467 376 V N 0.202 120.207 119.914 0.151 0.000 2.672 376 V HA -0.058 4.063 4.120 0.002 0.000 0.242 376 V C 1.817 177.978 176.094 0.111 0.000 1.059 376 V CA 0.869 63.262 62.300 0.155 0.000 1.081 376 V CB 0.048 32.037 31.823 0.277 0.000 0.752 376 V HN 0.192 nan 8.190 nan 0.000 0.472 377 L N -0.130 121.156 121.223 0.104 0.000 2.693 377 L HA 0.572 4.913 4.340 0.002 0.000 0.235 377 L C 1.140 178.138 176.870 0.214 0.000 1.127 377 L CA 0.584 55.470 54.840 0.077 0.000 0.914 377 L CB -0.074 41.880 42.059 -0.174 0.000 1.193 377 L HN 0.500 nan 8.230 nan 0.000 0.502 378 G N 0.956 109.876 108.800 0.200 0.000 2.681 378 G HA2 -0.194 3.767 3.960 0.002 0.000 0.220 378 G HA3 -0.194 3.767 3.960 0.002 0.000 0.220 378 G C -0.401 174.612 174.900 0.189 0.000 1.353 378 G CA -0.868 44.338 45.100 0.176 0.000 0.872 378 G HN -0.093 nan 8.290 nan 0.000 0.557 379 I N 1.968 122.578 120.570 0.067 0.000 2.529 379 I HA 0.273 4.444 4.170 0.002 0.000 0.284 379 I C -1.470 174.451 176.117 -0.326 0.000 1.082 379 I CA -1.663 59.579 61.300 -0.097 0.000 1.406 379 I CB 0.444 38.389 38.000 -0.092 0.000 1.405 379 I HN 0.244 nan 8.210 nan 0.000 0.548 380 P HA 0.179 nan 4.420 nan 0.000 0.269 380 P C -2.441 174.495 177.300 -0.606 0.000 1.215 380 P CA -0.844 61.615 63.100 -1.068 0.000 0.780 380 P CB -0.268 30.668 31.700 -1.274 0.000 0.898 381 P HA -0.068 nan 4.420 nan 0.000 0.267 381 P C 0.510 177.596 177.300 -0.356 0.000 1.201 381 P CA 0.369 63.314 63.100 -0.258 0.000 0.775 381 P CB 0.318 31.916 31.700 -0.170 0.000 0.854 382 A N 3.299 126.043 122.820 -0.126 0.000 1.877 382 A HA -0.242 4.080 4.320 0.002 0.000 0.216 382 A C 1.987 179.524 177.584 -0.077 0.000 1.186 382 A CA 1.828 53.838 52.037 -0.045 0.000 0.620 382 A CB -1.735 17.350 19.000 0.141 0.000 0.822 382 A HN 0.810 nan 8.150 nan 0.000 0.443 383 H N -0.558 118.483 119.070 -0.049 0.000 2.422 383 H HA -0.084 4.473 4.556 0.002 0.000 0.298 383 H C 1.927 177.202 175.328 -0.088 0.000 1.098 383 H CA 1.643 57.668 56.048 -0.039 0.000 1.315 383 H CB -0.699 29.049 29.762 -0.023 0.000 1.382 383 H HN 0.502 nan 8.280 nan 0.000 0.523 384 I N 0.857 121.000 120.570 -0.712 0.000 2.233 384 I HA -0.200 3.971 4.170 0.002 0.000 0.243 384 I C 2.694 178.553 176.117 -0.430 0.000 1.093 384 I CA 0.680 61.667 61.300 -0.521 0.000 1.380 384 I CB -0.127 37.517 38.000 -0.593 0.000 1.067 384 I HN 0.127 nan 8.210 nan 0.000 0.413 385 L N 0.326 121.182 121.223 -0.612 0.000 2.275 385 L HA -0.197 4.144 4.340 0.002 0.000 0.215 385 L C 1.711 178.228 176.870 -0.589 0.000 1.119 385 L CA 0.901 55.227 54.840 -0.857 0.000 0.790 385 L CB -0.626 40.440 42.059 -1.655 0.000 0.919 385 L HN 0.283 nan 8.230 nan 0.000 0.443 386 D N -0.155 120.125 120.400 -0.200 0.000 2.310 386 D HA -0.137 4.504 4.640 0.002 0.000 0.212 386 D C 1.764 178.090 176.300 0.043 0.000 0.965 386 D CA 0.980 55.048 54.000 0.114 0.000 0.879 386 D CB 0.140 41.042 40.800 0.169 0.000 0.921 386 D HN 0.503 nan 8.370 nan 0.000 0.510 387 Q N -0.459 119.310 119.800 -0.052 0.000 2.217 387 Q HA 0.300 4.641 4.340 0.002 0.000 0.217 387 Q C 0.216 176.185 176.000 -0.051 0.000 0.844 387 Q CA -0.202 55.584 55.803 -0.028 0.000 0.957 387 Q CB 1.282 30.007 28.738 -0.023 0.000 1.127 387 Q HN 0.013 nan 8.270 nan 0.000 0.503 388 A N 2.321 125.076 122.820 -0.109 0.000 2.410 388 A HA 0.224 4.545 4.320 0.002 0.000 0.292 388 A C -1.803 175.765 177.584 -0.028 0.000 1.232 388 A CA -1.098 50.886 52.037 -0.087 0.000 0.893 388 A CB 0.138 19.047 19.000 -0.152 0.000 1.131 388 A HN -0.001 nan 8.150 nan 0.000 0.530 389 P HA -0.152 nan 4.420 nan 0.000 0.217 389 P C 0.643 177.951 177.300 0.014 0.000 1.148 389 P CA 1.448 64.555 63.100 0.013 0.000 0.828 389 P CB 0.183 31.890 31.700 0.012 0.000 0.783 390 K N -1.480 118.932 120.400 0.021 0.000 2.440 390 K HA 0.354 4.675 4.320 0.002 0.000 0.206 390 K C 1.534 178.141 176.600 0.012 0.000 1.025 390 K CA -0.005 56.279 56.287 -0.006 0.000 1.135 390 K CB 0.229 32.737 32.500 0.012 0.000 0.856 390 K HN -0.022 nan 8.250 nan 0.000 0.502 391 A N 1.828 124.680 122.820 0.053 0.000 1.908 391 A HA -0.175 4.146 4.320 0.002 0.000 0.218 391 A C 1.866 179.564 177.584 0.190 0.000 1.181 391 A CA 1.227 53.331 52.037 0.111 0.000 0.627 391 A CB -0.256 18.622 19.000 -0.205 0.000 0.818 391 A HN 0.266 nan 8.150 nan 0.000 0.445 392 R N -0.631 119.950 120.500 0.136 0.000 2.343 392 R HA 0.003 4.344 4.340 0.002 0.000 0.202 392 R C 1.663 177.926 176.300 -0.062 0.000 1.023 392 R CA 0.902 57.084 56.100 0.137 0.000 1.084 392 R CB -0.135 30.248 30.300 0.138 0.000 0.956 392 R HN 0.607 nan 8.270 nan 0.000 0.478 393 K N -0.174 120.051 120.400 -0.292 0.000 2.352 393 K HA 0.028 4.349 4.320 0.002 0.000 0.194 393 K C 0.404 176.538 176.600 -0.777 0.000 1.038 393 K CA 0.656 56.580 56.287 -0.604 0.000 1.023 393 K CB 0.460 32.398 32.500 -0.937 0.000 0.840 393 K HN 0.030 nan 8.250 nan 0.000 0.519 394 F N -1.079 118.742 119.950 -0.214 0.000 2.699 394 F HA 0.336 4.864 4.527 0.002 0.000 0.295 394 F C 0.281 175.651 175.800 -0.716 0.000 1.052 394 F CA -0.604 57.056 58.000 -0.566 0.000 1.239 394 F CB 0.375 38.816 39.000 -0.932 0.000 1.018 394 F HN -0.220 nan 8.300 nan 0.000 0.627 395 F N 0.516 120.576 119.950 0.183 0.000 2.639 395 F HA 0.542 5.070 4.527 0.002 0.000 0.339 395 F C -0.327 175.640 175.800 0.279 0.000 1.071 395 F CA -1.502 56.630 58.000 0.219 0.000 0.994 395 F CB 1.111 40.254 39.000 0.238 0.000 1.341 395 F HN -0.199 nan 8.300 nan 0.000 0.498 396 E N 0.124 120.634 120.200 0.516 0.000 2.292 396 E HA 0.369 4.720 4.350 0.002 0.000 0.272 396 E C -1.616 175.048 176.600 0.107 0.000 0.881 396 E CA -1.210 55.350 56.400 0.267 0.000 0.754 396 E CB 2.562 32.337 29.700 0.125 0.000 1.201 396 E HN 0.508 nan 8.360 nan 0.000 0.425 397 K N 4.552 124.777 120.400 -0.291 0.000 2.262 397 K HA 0.269 4.590 4.320 0.002 0.000 0.282 397 K C -0.352 176.009 176.600 -0.397 0.000 1.066 397 K CA -0.510 55.298 56.287 -0.799 0.000 0.901 397 K CB 0.614 32.303 32.500 -1.351 0.000 1.089 397 K HN 0.540 nan 8.250 nan 0.000 0.476 398 L N 6.306 127.349 121.223 -0.300 0.000 2.464 398 L HA 0.143 4.484 4.340 0.002 0.000 0.264 398 L C -0.940 175.820 176.870 -0.183 0.000 1.199 398 L CA -1.589 53.147 54.840 -0.172 0.000 0.818 398 L CB 0.425 42.419 42.059 -0.108 0.000 1.102 398 L HN 0.645 nan 8.230 nan 0.000 0.473 399 P HA -0.197 nan 4.420 nan 0.000 0.221 399 P C 0.317 177.556 177.300 -0.102 0.000 1.141 399 P CA 1.399 64.437 63.100 -0.104 0.000 0.794 399 P CB -0.091 31.567 31.700 -0.069 0.000 0.764 400 D N -2.656 117.681 120.400 -0.105 0.000 2.349 400 D HA 0.260 4.901 4.640 0.002 0.000 0.214 400 D C 1.436 177.673 176.300 -0.106 0.000 1.063 400 D CA 0.390 54.338 54.000 -0.086 0.000 0.847 400 D CB -0.365 40.398 40.800 -0.061 0.000 0.933 400 D HN 0.207 nan 8.370 nan 0.000 0.513 401 G N 0.111 108.806 108.800 -0.175 0.000 2.213 401 G HA2 -0.274 3.687 3.960 0.002 0.000 0.236 401 G HA3 -0.274 3.687 3.960 0.002 0.000 0.236 401 G C 0.572 175.319 174.900 -0.254 0.000 0.991 401 G CA 0.309 45.286 45.100 -0.203 0.000 0.629 401 G HN 0.739 nan 8.290 nan 0.000 0.517 402 T N -1.815 112.615 114.554 -0.207 0.000 2.902 402 T HA 0.631 4.982 4.350 0.002 0.000 0.280 402 T C -0.126 174.448 174.700 -0.211 0.000 0.992 402 T CA -0.404 61.631 62.100 -0.108 0.000 1.015 402 T CB 1.720 70.578 68.868 -0.018 0.000 1.044 402 T HN 0.452 nan 8.240 nan 0.000 0.520 403 W N 0.380 121.638 121.300 -0.069 0.000 2.706 403 W HA 0.698 5.359 4.660 0.002 0.000 0.346 403 W C 0.170 176.682 176.519 -0.012 0.000 1.071 403 W CA -0.666 56.643 57.345 -0.061 0.000 1.206 403 W CB 1.421 30.770 29.460 -0.186 0.000 1.413 403 W HN 0.650 nan 8.180 nan 0.000 0.542 404 N N 1.047 119.960 118.700 0.357 0.000 2.504 404 N HA 0.337 5.078 4.740 0.002 0.000 0.268 404 N C -1.021 174.712 175.510 0.372 0.000 1.184 404 N CA -0.738 52.490 53.050 0.298 0.000 0.875 404 N CB 2.087 40.670 38.487 0.161 0.000 1.630 404 N HN 0.228 nan 8.380 nan 0.000 0.486 405 L N 0.812 122.223 121.223 0.314 0.000 2.498 405 L HA 0.012 4.353 4.340 0.002 0.000 0.293 405 L C 1.011 177.938 176.870 0.094 0.000 1.271 405 L CA 0.707 55.629 54.840 0.136 0.000 0.831 405 L CB 0.115 42.181 42.059 0.012 0.000 1.091 405 L HN 0.462 nan 8.230 nan 0.000 0.535 406 K N 0.736 121.152 120.400 0.026 0.000 2.258 406 K HA 0.500 4.822 4.320 0.002 0.000 0.236 406 K C -0.997 175.623 176.600 0.033 0.000 1.008 406 K CA -0.849 55.460 56.287 0.037 0.000 0.869 406 K CB 1.469 33.984 32.500 0.024 0.000 1.171 406 K HN 0.412 nan 8.250 nan 0.000 0.447 407 K N 0.443 120.865 120.400 0.037 0.000 2.185 407 K HA 0.349 4.670 4.320 0.002 0.000 0.240 407 K C -0.524 176.097 176.600 0.035 0.000 0.983 407 K CA -0.857 55.457 56.287 0.045 0.000 0.873 407 K CB 1.918 34.443 32.500 0.041 0.000 1.118 407 K HN 0.556 nan 8.250 nan 0.000 0.441 416 K N 4.508 125.039 120.400 0.217 0.000 2.484 416 K HA 0.142 4.463 4.320 0.002 0.000 0.280 416 K C -2.376 174.288 176.600 0.108 0.000 1.013 416 K CA -1.272 55.092 56.287 0.128 0.000 1.029 416 K CB 0.374 32.935 32.500 0.102 0.000 0.902 416 K HN 0.203 nan 8.250 nan 0.000 0.481 417 P HA -0.043 nan 4.420 nan 0.000 0.264 417 P C -2.450 174.887 177.300 0.062 0.000 1.179 417 P CA -0.709 62.433 63.100 0.069 0.000 0.763 417 P CB -0.075 31.660 31.700 0.059 0.000 0.806 418 P HA -0.118 nan 4.420 nan 0.000 0.259 418 P C 1.069 178.410 177.300 0.069 0.000 1.155 418 P CA 2.033 65.171 63.100 0.063 0.000 0.759 418 P CB -0.128 31.615 31.700 0.071 0.000 0.753 419 G N 2.604 111.450 108.800 0.078 0.000 2.189 419 G HA2 -0.340 3.621 3.960 0.002 0.000 0.267 419 G HA3 -0.340 3.621 3.960 0.002 0.000 0.267 419 G C 1.044 175.981 174.900 0.062 0.000 0.975 419 G CA 0.797 45.942 45.100 0.075 0.000 0.644 419 G HN 0.604 nan 8.290 nan 0.000 0.537 420 T N -2.366 112.224 114.554 0.060 0.000 3.055 420 T HA 0.167 4.518 4.350 0.002 0.000 0.265 420 T C 1.339 176.071 174.700 0.053 0.000 1.111 420 T CA 1.186 63.317 62.100 0.052 0.000 1.118 420 T CB 0.141 69.039 68.868 0.051 0.000 0.909 420 T HN 0.480 nan 8.240 nan 0.000 0.501 421 R N 1.869 122.407 120.500 0.063 0.000 3.570 421 R HA 0.175 4.516 4.340 0.002 0.000 0.233 421 R C -0.526 175.807 176.300 0.056 0.000 1.492 421 R CA -0.597 55.538 56.100 0.058 0.000 1.504 421 R CB 0.017 30.358 30.300 0.068 0.000 1.314 421 R HN 0.078 nan 8.270 nan 0.000 0.687 422 K N 2.232 122.663 120.400 0.053 0.000 2.527 422 K HA -0.106 4.215 4.320 0.002 0.000 0.278 422 K C 1.134 177.764 176.600 0.051 0.000 0.981 422 K CA -0.059 56.263 56.287 0.058 0.000 1.009 422 K CB 0.685 33.228 32.500 0.072 0.000 0.895 422 K HN 0.334 nan 8.250 nan 0.000 0.493 423 L N 2.872 124.118 121.223 0.038 0.000 2.141 423 L HA -0.161 4.180 4.340 0.002 0.000 0.209 423 L C 2.265 179.150 176.870 0.024 0.000 1.094 423 L CA 1.804 56.642 54.840 -0.004 0.000 0.763 423 L CB -0.759 41.273 42.059 -0.045 0.000 0.908 423 L HN 0.786 nan 8.230 nan 0.000 0.437 424 H N -0.340 118.711 119.070 -0.031 0.000 2.353 424 H HA -0.196 4.361 4.556 0.002 0.000 0.298 424 H C 1.997 177.304 175.328 -0.035 0.000 1.103 424 H CA 2.615 58.647 56.048 -0.026 0.000 1.293 424 H CB -0.029 29.722 29.762 -0.018 0.000 1.372 424 H HN 0.547 nan 8.280 nan 0.000 0.501 425 N N -0.791 117.943 118.700 0.056 0.000 2.250 425 N HA -0.018 4.723 4.740 0.002 0.000 0.181 425 N C 1.824 177.306 175.510 -0.047 0.000 1.017 425 N CA 0.945 53.991 53.050 -0.007 0.000 0.866 425 N CB 0.178 38.689 38.487 0.039 0.000 0.985 425 N HN 0.281 nan 8.380 nan 0.000 0.429 426 I N 1.233 121.785 120.570 -0.030 0.000 2.208 426 I HA -0.249 3.922 4.170 0.002 0.000 0.245 426 I C 1.712 177.810 176.117 -0.032 0.000 1.097 426 I CA 1.204 62.481 61.300 -0.038 0.000 1.363 426 I CB -0.182 37.787 38.000 -0.051 0.000 1.051 426 I HN 0.168 nan 8.210 nan 0.000 0.413 427 L N 0.367 121.573 121.223 -0.029 0.000 2.492 427 L HA 0.122 4.463 4.340 0.002 0.000 0.223 427 L C 1.467 178.249 176.870 -0.146 0.000 1.132 427 L CA 0.519 55.378 54.840 0.032 0.000 0.850 427 L CB -0.656 41.475 42.059 0.121 0.000 0.966 427 L HN 0.500 nan 8.230 nan 0.000 0.454 428 G N 0.190 108.859 108.800 -0.218 0.000 2.246 428 G HA2 -0.259 3.702 3.960 0.002 0.000 0.273 428 G HA3 -0.259 3.702 3.960 0.002 0.000 0.273 428 G C 0.818 175.412 174.900 -0.509 0.000 1.055 428 G CA 0.341 45.264 45.100 -0.295 0.000 0.851 428 G HN 0.115 nan 8.290 nan 0.000 0.500 429 V N -0.345 119.215 119.914 -0.589 0.000 2.277 429 V HA -0.243 3.878 4.120 0.002 0.000 0.253 429 V C 2.192 178.051 176.094 -0.391 0.000 1.067 429 V CA 2.816 64.756 62.300 -0.600 0.000 1.047 429 V CB -0.292 31.135 31.823 -0.661 0.000 0.649 429 V HN 0.697 nan 8.190 nan 0.000 0.447 430 E N -0.759 119.263 120.200 -0.295 0.000 2.499 430 E HA 0.088 4.439 4.350 0.002 0.000 0.199 430 E C 0.839 177.384 176.600 -0.092 0.000 1.016 430 E CA 0.590 56.924 56.400 -0.111 0.000 0.933 430 E CB 0.298 30.002 29.700 0.006 0.000 1.050 430 E HN 0.782 nan 8.360 nan 0.000 0.462 431 T N -2.971 111.496 114.554 -0.146 0.000 3.442 431 T HA 0.363 4.714 4.350 0.002 0.000 0.295 431 T C 0.989 175.633 174.700 -0.094 0.000 1.007 431 T CA -0.112 61.931 62.100 -0.096 0.000 0.962 431 T CB 0.684 69.502 68.868 -0.083 0.000 1.187 431 T HN 0.122 nan 8.240 nan 0.000 0.490 432 G N 0.559 109.300 108.800 -0.099 0.000 2.225 432 G HA2 0.291 4.252 3.960 0.002 0.000 0.264 432 G HA3 0.291 4.252 3.960 0.002 0.000 0.264 432 G C 0.880 175.758 174.900 -0.036 0.000 1.060 432 G CA 0.092 45.171 45.100 -0.034 0.000 0.833 432 G HN 1.915 nan 8.290 nan 0.000 0.498 433 G N -0.988 107.678 108.800 -0.223 0.000 2.750 433 G HA2 0.068 4.029 3.960 0.002 0.000 0.228 433 G HA3 0.068 4.029 3.960 0.002 0.000 0.228 433 G C -1.800 173.052 174.900 -0.079 0.000 1.367 433 G CA -0.043 44.981 45.100 -0.126 0.000 0.871 433 G HN 0.956 nan 8.290 nan 0.000 0.560 434 P HA 0.344 nan 4.420 nan 0.000 0.261 434 P C 0.952 178.212 177.300 -0.066 0.000 1.203 434 P CA 2.070 65.126 63.100 -0.073 0.000 0.767 434 P CB 0.358 31.979 31.700 -0.132 0.000 0.785 435 G N 3.709 112.476 108.800 -0.056 0.000 2.166 435 G HA2 -0.219 3.742 3.960 0.002 0.000 0.260 435 G HA3 -0.219 3.742 3.960 0.002 0.000 0.260 435 G C 0.996 175.870 174.900 -0.043 0.000 0.986 435 G CA 0.521 45.594 45.100 -0.045 0.000 0.683 435 G HN 0.965 nan 8.290 nan 0.000 0.527 436 G N -0.731 108.040 108.800 -0.048 0.000 2.186 436 G HA2 -0.391 3.570 3.960 0.002 0.000 0.266 436 G HA3 -0.391 3.570 3.960 0.002 0.000 0.266 436 G C 1.011 175.892 174.900 -0.031 0.000 0.982 436 G CA 1.358 46.434 45.100 -0.041 0.000 0.670 436 G HN 1.070 nan 8.290 nan 0.000 0.533 437 R N -0.489 119.990 120.500 -0.036 0.000 2.346 437 R HA 0.122 4.463 4.340 0.002 0.000 0.199 437 R C 1.765 178.033 176.300 -0.053 0.000 1.015 437 R CA 0.452 56.526 56.100 -0.044 0.000 1.058 437 R CB -0.013 30.255 30.300 -0.053 0.000 0.921 437 R HN 0.194 nan 8.270 nan 0.000 0.475 438 R N -0.051 120.436 120.500 -0.023 0.000 2.508 438 R HA 0.250 4.591 4.340 0.002 0.000 0.300 438 R C -0.012 176.276 176.300 -0.021 0.000 0.970 438 R CA -0.138 55.924 56.100 -0.063 0.000 1.102 438 R CB 0.733 31.083 30.300 0.083 0.000 1.246 438 R HN 0.032 nan 8.270 nan 0.000 0.539 439 A N 0.573 123.392 122.820 -0.001 0.000 2.567 439 A HA 0.363 4.684 4.320 0.002 0.000 0.240 439 A C 1.363 178.946 177.584 -0.002 0.000 1.053 439 A CA 1.242 53.286 52.037 0.013 0.000 0.755 439 A CB -0.264 18.734 19.000 -0.002 0.000 0.978 439 A HN 0.574 nan 8.150 nan 0.000 0.507 440 G N 1.060 109.874 108.800 0.022 0.000 2.245 440 G HA2 -0.247 3.714 3.960 0.002 0.000 0.264 440 G HA3 -0.247 3.714 3.960 0.002 0.000 0.264 440 G C 0.304 175.201 174.900 -0.004 0.000 0.985 440 G CA 0.493 45.599 45.100 0.010 0.000 0.625 440 G HN 0.906 nan 8.290 nan 0.000 0.536 441 E N 1.227 121.403 120.200 -0.040 0.000 2.502 441 E HA 0.234 4.585 4.350 0.002 0.000 0.261 441 E C 0.833 177.438 176.600 0.008 0.000 0.974 441 E CA 0.727 57.057 56.400 -0.116 0.000 0.936 441 E CB 0.927 30.359 29.700 -0.447 0.000 0.926 441 E HN 0.411 nan 8.360 nan 0.000 0.459 442 S N 1.952 117.658 115.700 0.010 0.000 2.516 442 S HA 0.293 4.764 4.470 0.002 0.000 0.282 442 S C 0.976 175.657 174.600 0.134 0.000 1.286 442 S CA 0.593 58.822 58.200 0.048 0.000 1.066 442 S CB 0.197 63.403 63.200 0.009 0.000 0.884 442 S HN 0.703 nan 8.310 nan 0.000 0.491 443 G N 4.271 113.114 108.800 0.071 0.000 2.141 443 G HA2 -0.199 3.762 3.960 0.002 0.000 0.242 443 G HA3 -0.199 3.762 3.960 0.002 0.000 0.242 443 G C -0.006 174.821 174.900 -0.121 0.000 0.982 443 G CA 0.527 45.609 45.100 -0.031 0.000 0.662 443 G HN 0.863 nan 8.290 nan 0.000 0.527 444 H N 0.685 119.699 119.070 -0.093 0.000 2.492 444 H HA 0.415 4.972 4.556 0.002 0.000 0.264 444 H C 1.306 176.694 175.328 0.101 0.000 1.150 444 H CA 0.332 56.333 56.048 -0.079 0.000 0.962 444 H CB 0.037 29.834 29.762 0.057 0.000 1.766 444 H HN 0.533 nan 8.280 nan 0.000 0.589 445 T N -3.033 111.593 114.554 0.119 0.000 2.766 445 T HA 0.058 4.409 4.350 0.002 0.000 0.295 445 T C 1.759 176.587 174.700 0.213 0.000 1.024 445 T CA -0.436 61.749 62.100 0.142 0.000 1.018 445 T CB 0.866 69.776 68.868 0.070 0.000 1.002 445 T HN 0.014 nan 8.240 nan 0.000 0.532 446 V N 1.708 121.727 119.914 0.174 0.000 2.407 446 V HA -0.097 4.024 4.120 0.002 0.000 0.248 446 V C 3.080 179.271 176.094 0.161 0.000 1.055 446 V CA 2.153 64.560 62.300 0.178 0.000 1.049 446 V CB -1.700 30.186 31.823 0.107 0.000 0.662 446 V HN 1.069 nan 8.190 nan 0.000 0.455 447 A N -0.054 122.830 122.820 0.107 0.000 1.883 447 A HA -0.273 4.048 4.320 0.002 0.000 0.217 447 A C 2.061 179.694 177.584 0.083 0.000 1.186 447 A CA 2.105 54.191 52.037 0.082 0.000 0.624 447 A CB -0.636 18.394 19.000 0.049 0.000 0.822 447 A HN 0.556 nan 8.150 nan 0.000 0.444 448 D N -1.337 119.087 120.400 0.039 0.000 2.092 448 D HA -0.172 4.469 4.640 0.002 0.000 0.193 448 D C 1.760 178.077 176.300 0.028 0.000 0.994 448 D CA 1.566 55.545 54.000 -0.036 0.000 0.828 448 D CB -0.437 40.240 40.800 -0.205 0.000 0.963 448 D HN 0.556 nan 8.370 nan 0.000 0.450 449 Y N 1.168 121.493 120.300 0.041 0.000 2.256 449 Y HA -0.122 4.429 4.550 0.002 0.000 0.288 449 Y C 2.511 178.472 175.900 0.102 0.000 1.155 449 Y CA 0.642 58.786 58.100 0.073 0.000 1.203 449 Y CB -0.397 38.084 38.460 0.035 0.000 0.980 449 Y HN -0.031 nan 8.280 nan 0.000 0.530 450 L N -0.397 120.969 121.223 0.238 0.000 2.056 450 L HA -0.239 4.102 4.340 0.002 0.000 0.207 450 L C 2.211 179.171 176.870 0.150 0.000 1.078 450 L CA 1.464 56.406 54.840 0.171 0.000 0.749 450 L CB -0.447 41.696 42.059 0.140 0.000 0.901 450 L HN 0.132 nan 8.230 nan 0.000 0.433 451 K N -0.737 119.774 120.400 0.185 0.000 2.209 451 K HA -0.206 4.115 4.320 0.002 0.000 0.204 451 K C 1.993 178.666 176.600 0.122 0.000 1.048 451 K CA 1.343 57.779 56.287 0.249 0.000 0.940 451 K CB -0.212 32.471 32.500 0.305 0.000 0.729 451 K HN 0.122 nan 8.250 nan 0.000 0.451 452 F N 2.317 122.191 119.950 -0.126 0.000 2.187 452 F HA -0.055 4.473 4.527 0.002 0.000 0.295 452 F C 2.182 177.765 175.800 -0.362 0.000 1.091 452 F CA 1.220 58.875 58.000 -0.575 0.000 1.308 452 F CB -0.055 38.654 39.000 -0.485 0.000 1.030 452 F HN -0.212 nan 8.300 nan 0.000 0.487 453 K N 0.091 120.352 120.400 -0.233 0.000 2.097 453 K HA -0.236 4.085 4.320 0.002 0.000 0.206 453 K C 1.830 178.295 176.600 -0.226 0.000 1.049 453 K CA 1.895 58.028 56.287 -0.256 0.000 0.933 453 K CB -0.428 32.056 32.500 -0.027 0.000 0.717 453 K HN 0.350 nan 8.250 nan 0.000 0.442 454 D N 0.357 120.695 120.400 -0.103 0.000 2.078 454 D HA -0.198 4.443 4.640 0.002 0.000 0.193 454 D C 1.950 178.232 176.300 -0.030 0.000 0.990 454 D CA 1.008 55.006 54.000 -0.003 0.000 0.827 454 D CB -0.071 40.810 40.800 0.135 0.000 0.975 454 D HN 0.118 nan 8.370 nan 0.000 0.451 455 L N 0.479 121.627 121.223 -0.125 0.000 2.013 455 L HA -0.165 4.176 4.340 0.002 0.000 0.212 455 L C 2.032 178.721 176.870 -0.302 0.000 1.073 455 L CA 1.555 56.224 54.840 -0.286 0.000 0.753 455 L CB -0.650 40.943 42.059 -0.777 0.000 0.890 455 L HN 0.227 nan 8.230 nan 0.000 0.432 456 I N -0.746 119.525 120.570 -0.498 0.000 2.226 456 I HA -0.294 3.877 4.170 0.002 0.000 0.245 456 I C 2.566 178.518 176.117 -0.275 0.000 1.100 456 I CA 1.392 62.419 61.300 -0.455 0.000 1.374 456 I CB -1.260 36.352 38.000 -0.646 0.000 1.057 456 I HN 0.314 nan 8.210 nan 0.000 0.413 457 L N -0.062 121.035 121.223 -0.209 0.000 2.131 457 L HA -0.155 4.186 4.340 0.002 0.000 0.210 457 L C 2.671 179.505 176.870 -0.061 0.000 1.092 457 L CA 0.837 55.605 54.840 -0.120 0.000 0.759 457 L CB -0.495 41.519 42.059 -0.075 0.000 0.903 457 L HN 0.184 nan 8.230 nan 0.000 0.435 458 R N -0.325 120.153 120.500 -0.037 0.000 2.148 458 R HA -0.017 4.324 4.340 0.002 0.000 0.223 458 R C 2.014 178.334 176.300 0.033 0.000 1.088 458 R CA 1.089 57.203 56.100 0.023 0.000 0.985 458 R CB -0.284 30.059 30.300 0.072 0.000 0.880 458 R HN 0.439 nan 8.270 nan 0.000 0.451 459 M N -0.143 119.443 119.600 -0.022 0.000 2.435 459 M HA 0.048 4.529 4.480 0.002 0.000 0.265 459 M C 1.218 177.522 176.300 0.006 0.000 1.104 459 M CA 0.906 56.204 55.300 -0.002 0.000 1.140 459 M CB 0.224 32.782 32.600 -0.071 0.000 1.372 459 M HN -0.073 nan 8.290 nan 0.000 0.456 460 L N 0.268 121.437 121.223 -0.091 0.000 2.783 460 L HA 0.148 4.489 4.340 0.002 0.000 0.236 460 L C 0.197 177.138 176.870 0.119 0.000 1.225 460 L CA -0.469 54.289 54.840 -0.136 0.000 1.026 460 L CB -0.594 41.225 42.059 -0.399 0.000 1.314 460 L HN 0.078 nan 8.230 nan 0.000 0.489 461 D N -0.369 120.121 120.400 0.150 0.000 2.458 461 D HA -0.113 4.528 4.640 0.002 0.000 0.243 461 D C 0.839 177.258 176.300 0.199 0.000 1.146 461 D CA 0.281 54.362 54.000 0.135 0.000 0.877 461 D CB 0.908 41.788 40.800 0.134 0.000 1.176 461 D HN 0.040 nan 8.370 nan 0.000 0.461 462 Y N 1.424 121.808 120.300 0.140 0.000 2.224 462 Y HA -0.122 4.429 4.550 0.002 0.000 0.289 462 Y C 1.059 176.949 175.900 -0.017 0.000 1.146 462 Y CA 0.887 59.003 58.100 0.027 0.000 1.182 462 Y CB -0.146 38.287 38.460 -0.044 0.000 0.983 462 Y HN 0.392 nan 8.280 nan 0.000 0.524 463 D N 1.197 121.716 120.400 0.198 0.000 2.365 463 D HA 0.075 4.716 4.640 0.002 0.000 0.237 463 D C -1.758 174.617 176.300 0.126 0.000 1.190 463 D CA -2.539 51.542 54.000 0.136 0.000 0.867 463 D CB 0.982 41.888 40.800 0.177 0.000 1.050 463 D HN 0.031 nan 8.370 nan 0.000 0.491 464 P HA -0.189 nan 4.420 nan 0.000 0.220 464 P C 1.012 178.376 177.300 0.107 0.000 1.144 464 P CA 0.820 63.982 63.100 0.104 0.000 0.800 464 P CB 0.519 32.267 31.700 0.081 0.000 0.772 465 K N 0.108 120.569 120.400 0.101 0.000 2.103 465 K HA -0.039 4.282 4.320 0.002 0.000 0.204 465 K C 1.912 178.569 176.600 0.095 0.000 1.052 465 K CA 1.771 58.113 56.287 0.093 0.000 0.945 465 K CB -0.827 31.723 32.500 0.084 0.000 0.722 465 K HN 0.240 nan 8.250 nan 0.000 0.443 466 T N -2.696 111.920 114.554 0.102 0.000 3.054 466 T HA 0.196 4.547 4.350 0.002 0.000 0.255 466 T C 0.575 175.338 174.700 0.105 0.000 1.035 466 T CA -0.524 61.632 62.100 0.092 0.000 0.941 466 T CB 0.013 68.931 68.868 0.083 0.000 1.026 466 T HN -0.037 nan 8.240 nan 0.000 0.533 467 R N 1.578 122.154 120.500 0.126 0.000 2.489 467 R HA 0.313 4.654 4.340 0.002 0.000 0.287 467 R C 0.217 176.604 176.300 0.145 0.000 1.053 467 R CA -0.495 55.690 56.100 0.141 0.000 1.036 467 R CB 0.098 30.500 30.300 0.170 0.000 0.966 467 R HN 0.495 nan 8.270 nan 0.000 0.432 468 I N 3.956 124.611 120.570 0.141 0.000 2.845 468 I HA -0.159 4.012 4.170 0.002 0.000 0.296 468 I C -0.028 176.208 176.117 0.198 0.000 1.216 468 I CA 0.847 62.251 61.300 0.172 0.000 1.438 468 I CB 0.439 38.539 38.000 0.166 0.000 1.342 468 I HN 0.677 nan 8.210 nan 0.000 0.577 469 Q N 7.657 127.614 119.800 0.261 0.000 2.205 469 Q HA 0.280 4.621 4.340 0.002 0.000 0.249 469 Q C -1.799 174.320 176.000 0.198 0.000 0.948 469 Q CA -1.612 54.328 55.803 0.229 0.000 0.895 469 Q CB 0.982 29.871 28.738 0.252 0.000 1.249 469 Q HN 0.480 nan 8.270 nan 0.000 0.458 470 P HA -0.285 nan 4.420 nan 0.000 0.216 470 P C 0.936 178.273 177.300 0.062 0.000 1.167 470 P CA 1.520 64.681 63.100 0.103 0.000 0.914 470 P CB -0.078 31.683 31.700 0.103 0.000 0.793 471 Y N -1.061 119.184 120.300 -0.092 0.000 2.114 471 Y HA -0.291 4.260 4.550 0.002 0.000 0.282 471 Y C 2.187 177.951 175.900 -0.227 0.000 1.165 471 Y CA 1.690 59.654 58.100 -0.227 0.000 1.148 471 Y CB -1.164 37.038 38.460 -0.429 0.000 0.972 471 Y HN -0.030 nan 8.280 nan 0.000 0.504 472 Y N -0.725 119.555 120.300 -0.035 0.000 2.286 472 Y HA 0.025 4.576 4.550 0.002 0.000 0.293 472 Y C 2.628 178.534 175.900 0.011 0.000 1.124 472 Y CA 0.763 58.819 58.100 -0.074 0.000 1.178 472 Y CB -1.238 37.265 38.460 0.071 0.000 1.010 472 Y HN 0.196 nan 8.280 nan 0.000 0.536 473 A N 0.283 123.223 122.820 0.200 0.000 1.908 473 A HA -0.172 4.149 4.320 0.002 0.000 0.218 473 A C 2.184 179.904 177.584 0.227 0.000 1.181 473 A CA 1.542 53.727 52.037 0.247 0.000 0.627 473 A CB -1.141 17.975 19.000 0.193 0.000 0.818 473 A HN 0.486 nan 8.150 nan 0.000 0.445 474 L N -0.950 120.260 121.223 -0.022 0.000 2.353 474 L HA -0.203 4.138 4.340 0.002 0.000 0.220 474 L C 2.601 179.431 176.870 -0.067 0.000 1.133 474 L CA 1.092 55.804 54.840 -0.213 0.000 0.798 474 L CB -0.343 41.548 42.059 -0.279 0.000 0.922 474 L HN 0.538 nan 8.230 nan 0.000 0.445 475 Q N -1.935 117.866 119.800 0.002 0.000 2.376 475 Q HA -0.021 4.320 4.340 0.002 0.000 0.206 475 Q C 0.664 176.793 176.000 0.215 0.000 0.921 475 Q CA -0.190 55.640 55.803 0.045 0.000 0.911 475 Q CB 0.181 28.895 28.738 -0.041 0.000 1.032 475 Q HN 0.386 nan 8.270 nan 0.000 0.510 476 H N 1.101 120.291 119.070 0.200 0.000 3.144 476 H HA -0.094 4.463 4.556 0.002 0.000 0.336 476 H C 1.068 176.525 175.328 0.216 0.000 1.065 476 H CA 1.226 57.404 56.048 0.216 0.000 1.338 476 H CB 0.920 30.847 29.762 0.274 0.000 1.251 476 H HN 0.202 nan 8.280 nan 0.000 0.602 477 S N 3.943 119.894 115.700 0.419 0.000 2.447 477 S HA -0.184 4.287 4.470 0.002 0.000 0.233 477 S C 2.051 176.815 174.600 0.273 0.000 1.006 477 S CA 0.765 59.136 58.200 0.284 0.000 0.957 477 S CB -0.471 62.809 63.200 0.133 0.000 0.773 477 S HN 0.629 nan 8.310 nan 0.000 0.507 478 F N 1.599 121.662 119.950 0.188 0.000 2.449 478 F HA 0.089 4.617 4.527 0.002 0.000 0.299 478 F C 1.008 176.530 175.800 -0.463 0.000 1.092 478 F CA 0.491 58.318 58.000 -0.288 0.000 1.446 478 F CB -0.304 38.289 39.000 -0.677 0.000 1.084 478 F HN 0.166 nan 8.300 nan 0.000 0.567 479 F N -0.092 119.847 119.950 -0.018 0.000 2.694 479 F HA 0.250 4.778 4.527 0.002 0.000 0.292 479 F C 1.030 176.772 175.800 -0.097 0.000 1.121 479 F CA -0.207 57.721 58.000 -0.120 0.000 1.352 479 F CB -0.437 38.560 39.000 -0.004 0.000 1.107 479 F HN -0.417 nan 8.300 nan 0.000 0.597 480 K N 2.983 123.451 120.400 0.113 0.000 2.368 480 K HA 0.112 4.433 4.320 0.002 0.000 0.282 480 K C 0.308 176.897 176.600 -0.017 0.000 1.035 480 K CA -0.240 56.080 56.287 0.055 0.000 0.973 480 K CB 0.640 33.177 32.500 0.062 0.000 0.957 480 K HN -0.064 nan 8.250 nan 0.000 0.474 481 K N 0.000 120.387 120.400 -0.022 0.000 2.780 481 K HA 0.000 4.321 4.320 0.002 0.000 0.191 481 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 481 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 481 K HN 0.000 nan 8.250 nan 0.000 0.543