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 1na5_1_A DATA FIRST_RESID 130 DATA SEQUENCE QEDSDIAFLI DGSGSIIPHD FRRMKEFVST VMEQLKKSKT LFSLMQYSEE DATA SEQUENCE FRIHFTFKEF QNNPNPRSLV KPITQLLGRT HTATGIRKVV RELFNITNGA DATA SEQUENCE RKNAFKILVV ITDGEKFGDP LGYEDVIPEA DREGVIRYVI GVGDAFRSEK DATA SEQUENCE SRQELNTIAS KPPRDHVFQV NNFEALKTIQ NQLREKIFAI GSPGI 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 130 Q HA 0.000 nan 4.340 nan 0.000 0.214 130 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 130 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 130 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 131 E N 0.830 121.045 120.200 0.025 0.000 2.288 131 E HA 0.423 4.773 4.350 -0.001 0.000 0.268 131 E C -1.097 175.527 176.600 0.039 0.000 0.885 131 E CA -1.022 55.399 56.400 0.034 0.000 0.767 131 E CB 1.296 31.058 29.700 0.103 0.000 1.220 131 E HN 0.126 nan 8.360 nan 0.000 0.427 132 D N 1.272 121.660 120.400 -0.020 0.000 2.488 132 D HA 0.111 4.751 4.640 -0.001 0.000 0.238 132 D C -0.750 175.567 176.300 0.028 0.000 1.138 132 D CA 0.743 54.726 54.000 -0.028 0.000 0.873 132 D CB 0.789 41.547 40.800 -0.071 0.000 1.183 132 D HN 0.110 nan 8.370 nan 0.000 0.458 133 S N 1.597 117.296 115.700 -0.001 0.000 2.614 133 S HA 0.272 4.741 4.470 -0.001 0.000 0.288 133 S C -1.196 173.331 174.600 -0.121 0.000 1.137 133 S CA -0.940 57.281 58.200 0.034 0.000 0.992 133 S CB 1.688 64.911 63.200 0.039 0.000 1.026 133 S HN 0.218 nan 8.310 nan 0.000 0.486 134 D N 2.612 122.943 120.400 -0.114 0.000 2.427 134 D HA 0.411 5.051 4.640 -0.001 0.000 0.226 134 D C -0.523 175.846 176.300 0.115 0.000 1.076 134 D CA -0.131 53.645 54.000 -0.373 0.000 0.849 134 D CB 0.843 41.206 40.800 -0.727 0.000 1.052 134 D HN 0.391 nan 8.370 nan 0.000 0.515 135 I N 1.870 122.554 120.570 0.190 0.000 2.330 135 I HA 0.477 4.647 4.170 -0.001 0.000 0.289 135 I C 0.280 176.720 176.117 0.538 0.000 1.001 135 I CA -0.782 60.726 61.300 0.347 0.000 1.193 135 I CB 1.480 39.607 38.000 0.211 0.000 1.345 135 I HN 0.215 nan 8.210 nan 0.000 0.461 136 A N 6.589 129.664 122.820 0.426 0.000 2.325 136 A HA 0.838 5.158 4.320 -0.001 0.000 0.333 136 A C -1.156 176.527 177.584 0.166 0.000 1.155 136 A CA -0.287 51.868 52.037 0.197 0.000 0.814 136 A CB 0.773 19.745 19.000 -0.047 0.000 1.206 136 A HN 0.530 nan 8.150 nan 0.000 0.482 137 F N 0.570 120.543 119.950 0.038 0.000 2.520 137 F HA 0.575 5.102 4.527 -0.001 0.000 0.322 137 F C -0.338 175.509 175.800 0.079 0.000 1.103 137 F CA -0.637 57.412 58.000 0.082 0.000 0.926 137 F CB 2.271 41.300 39.000 0.048 0.000 1.154 137 F HN 0.400 nan 8.300 nan 0.000 0.453 138 L N 6.495 127.892 121.223 0.291 0.000 2.345 138 L HA 0.636 4.976 4.340 -0.001 0.000 0.274 138 L C -0.884 176.248 176.870 0.437 0.000 0.999 138 L CA -0.533 54.500 54.840 0.320 0.000 0.849 138 L CB 0.821 43.020 42.059 0.234 0.000 1.220 138 L HN 0.495 nan 8.230 nan 0.000 0.422 139 I N 0.607 121.443 120.570 0.444 0.000 2.404 139 I HA 0.542 4.712 4.170 -0.001 0.000 0.293 139 I C -0.537 175.706 176.117 0.210 0.000 0.992 139 I CA -0.742 60.779 61.300 0.369 0.000 1.149 139 I CB 1.675 39.832 38.000 0.262 0.000 1.315 139 I HN 0.476 nan 8.210 nan 0.000 0.446 140 D N 4.608 125.029 120.400 0.035 0.000 2.417 140 D HA 0.272 4.912 4.640 -0.001 0.000 0.250 140 D C 0.795 177.032 176.300 -0.105 0.000 1.166 140 D CA 0.154 53.874 54.000 -0.467 0.000 0.881 140 D CB 1.595 42.322 40.800 -0.122 0.000 1.164 140 D HN 0.851 nan 8.370 nan 0.000 0.467 141 G N 2.323 111.001 108.800 -0.204 0.000 3.651 141 G HA2 0.060 4.019 3.960 -0.001 0.000 0.279 141 G HA3 0.060 4.019 3.960 -0.001 0.000 0.279 141 G C 0.555 175.368 174.900 -0.144 0.000 1.024 141 G CA -0.065 45.013 45.100 -0.036 0.000 0.813 141 G HN 0.539 nan 8.290 nan 0.000 0.518 142 S N -0.344 115.274 115.700 -0.137 0.000 2.569 142 S HA 0.310 4.780 4.470 -0.001 0.000 0.274 142 S C 1.943 176.500 174.600 -0.072 0.000 1.353 142 S CA 0.495 58.642 58.200 -0.088 0.000 1.023 142 S CB 0.956 64.143 63.200 -0.021 0.000 0.876 142 S HN 0.349 nan 8.310 nan 0.000 0.540 143 G N 1.337 110.099 108.800 -0.063 0.000 2.625 143 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.214 143 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.214 143 G C 1.485 176.364 174.900 -0.035 0.000 1.132 143 G CA 0.697 45.758 45.100 -0.064 0.000 0.782 143 G HN 0.992 nan 8.290 nan 0.000 0.538 144 S N -0.326 115.371 115.700 -0.006 0.000 2.515 144 S HA 0.169 4.639 4.470 -0.001 0.000 0.231 144 S C 0.854 175.474 174.600 0.033 0.000 0.987 144 S CA -0.062 58.149 58.200 0.017 0.000 0.936 144 S CB -0.123 63.103 63.200 0.043 0.000 0.766 144 S HN 0.235 nan 8.310 nan 0.000 0.528 145 I N 3.424 124.000 120.570 0.010 0.000 2.321 145 I HA 0.379 4.549 4.170 -0.001 0.000 0.291 145 I C 0.304 176.376 176.117 -0.076 0.000 0.998 145 I CA -1.130 60.152 61.300 -0.031 0.000 1.227 145 I CB 1.327 39.310 38.000 -0.028 0.000 1.368 145 I HN 0.287 nan 8.210 nan 0.000 0.466 146 I N 4.445 124.967 120.570 -0.079 0.000 2.779 146 I HA 0.267 4.437 4.170 -0.001 0.000 0.285 146 I C -1.831 174.257 176.117 -0.047 0.000 1.134 146 I CA -1.570 59.697 61.300 -0.054 0.000 1.398 146 I CB 0.172 38.159 38.000 -0.021 0.000 1.404 146 I HN 0.329 nan 8.210 nan 0.000 0.587 147 P HA -0.270 nan 4.420 nan 0.000 0.217 147 P C 1.533 178.865 177.300 0.053 0.000 1.162 147 P CA 1.780 64.880 63.100 -0.000 0.000 0.901 147 P CB -0.195 31.492 31.700 -0.022 0.000 0.793 148 H N -0.410 118.640 119.070 -0.033 0.000 2.352 148 H HA -0.125 4.432 4.556 0.001 0.000 0.299 148 H C 1.463 176.743 175.328 -0.080 0.000 1.097 148 H CA 1.722 57.750 56.048 -0.034 0.000 1.311 148 H CB -0.614 29.132 29.762 -0.025 0.000 1.377 148 H HN 0.040 nan 8.280 nan 0.000 0.504 149 D N -0.350 120.051 120.400 0.003 0.000 2.178 149 D HA -0.134 4.506 4.640 -0.001 0.000 0.202 149 D C 2.077 178.095 176.300 -0.470 0.000 0.974 149 D CA 0.434 54.225 54.000 -0.348 0.000 0.841 149 D CB -0.631 39.740 40.800 -0.714 0.000 0.953 149 D HN 0.294 nan 8.370 nan 0.000 0.478 150 F N 1.823 121.542 119.950 -0.384 0.000 2.171 150 F HA -0.092 4.435 4.527 -0.001 0.000 0.300 150 F C 2.200 177.921 175.800 -0.131 0.000 1.090 150 F CA 1.280 59.124 58.000 -0.259 0.000 1.293 150 F CB 0.092 38.987 39.000 -0.175 0.000 1.013 150 F HN -0.188 nan 8.300 nan 0.000 0.486 151 R N -0.134 120.349 120.500 -0.028 0.000 2.092 151 R HA -0.085 4.255 4.340 -0.001 0.000 0.231 151 R C 2.316 178.573 176.300 -0.072 0.000 1.119 151 R CA 1.297 57.348 56.100 -0.082 0.000 0.970 151 R CB -0.356 29.898 30.300 -0.077 0.000 0.864 151 R HN 0.299 nan 8.270 nan 0.000 0.440 152 R N 0.378 120.880 120.500 0.003 0.000 2.096 152 R HA -0.085 4.255 4.340 -0.001 0.000 0.235 152 R C 2.313 178.673 176.300 0.099 0.000 1.127 152 R CA 1.414 57.567 56.100 0.088 0.000 0.968 152 R CB -0.259 30.144 30.300 0.172 0.000 0.861 152 R HN 0.224 nan 8.270 nan 0.000 0.440 153 M N 1.105 120.730 119.600 0.042 0.000 2.132 153 M HA -0.162 4.318 4.480 -0.001 0.000 0.263 153 M C 1.677 177.967 176.300 -0.017 0.000 1.065 153 M CA 1.709 57.071 55.300 0.102 0.000 1.122 153 M CB 0.111 32.747 32.600 0.061 0.000 1.365 153 M HN -0.070 nan 8.290 nan 0.000 0.411 154 K N -0.182 120.081 120.400 -0.228 0.000 2.097 154 K HA -0.220 4.100 4.320 -0.001 0.000 0.206 154 K C 1.901 178.428 176.600 -0.122 0.000 1.049 154 K CA 1.658 57.804 56.287 -0.235 0.000 0.933 154 K CB -0.238 32.081 32.500 -0.302 0.000 0.717 154 K HN 0.334 nan 8.250 nan 0.000 0.442 155 E N 1.015 121.182 120.200 -0.056 0.000 2.077 155 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 155 E C 1.671 178.268 176.600 -0.005 0.000 0.989 155 E CA 1.093 57.477 56.400 -0.028 0.000 0.800 155 E CB -0.298 29.410 29.700 0.014 0.000 0.746 155 E HN 0.245 nan 8.360 nan 0.000 0.452 156 F N 0.163 120.065 119.950 -0.081 0.000 2.102 156 F HA -0.157 4.370 4.527 0.001 0.000 0.298 156 F C 2.017 177.735 175.800 -0.137 0.000 1.105 156 F CA 1.560 59.517 58.000 -0.072 0.000 1.239 156 F CB -0.563 38.426 39.000 -0.018 0.000 0.991 156 F HN -0.044 nan 8.300 nan 0.000 0.474 157 V N -0.251 119.530 119.914 -0.221 0.000 2.343 157 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 157 V C 2.519 178.272 176.094 -0.570 0.000 1.051 157 V CA 2.111 64.087 62.300 -0.541 0.000 1.036 157 V CB -1.082 30.478 31.823 -0.438 0.000 0.654 157 V HN 0.389 nan 8.190 nan 0.000 0.451 158 S N -0.299 115.189 115.700 -0.354 0.000 2.359 158 S HA -0.224 4.246 4.470 -0.001 0.000 0.224 158 S C 2.093 176.513 174.600 -0.300 0.000 1.035 158 S CA 2.103 60.127 58.200 -0.293 0.000 1.018 158 S CB -0.465 62.624 63.200 -0.184 0.000 0.876 158 S HN 0.692 nan 8.310 nan 0.000 0.448 159 T N 2.014 116.401 114.554 -0.278 0.000 2.737 159 T HA -0.043 4.307 4.350 -0.001 0.000 0.265 159 T C 1.961 176.476 174.700 -0.308 0.000 1.038 159 T CA 1.217 63.172 62.100 -0.241 0.000 1.144 159 T CB -0.426 68.335 68.868 -0.178 0.000 0.866 159 T HN 0.179 nan 8.240 nan 0.000 0.434 160 V N 1.661 121.288 119.914 -0.478 0.000 2.343 160 V HA -0.195 3.924 4.120 -0.001 0.000 0.247 160 V C 2.484 178.388 176.094 -0.316 0.000 1.051 160 V CA 1.666 63.711 62.300 -0.426 0.000 1.036 160 V CB -0.630 30.855 31.823 -0.564 0.000 0.654 160 V HN 0.498 nan 8.190 nan 0.000 0.451 161 M N -0.647 118.640 119.600 -0.522 0.000 2.159 161 M HA -0.201 4.279 4.480 -0.001 0.000 0.263 161 M C 2.191 178.272 176.300 -0.365 0.000 1.063 161 M CA 1.833 56.652 55.300 -0.802 0.000 1.110 161 M CB -0.507 31.403 32.600 -1.150 0.000 1.374 161 M HN 0.401 nan 8.290 nan 0.000 0.411 162 E N 0.090 120.155 120.200 -0.225 0.000 2.106 162 E HA -0.202 4.148 4.350 -0.001 0.000 0.192 162 E C 2.000 178.603 176.600 0.005 0.000 0.984 162 E CA 0.978 57.338 56.400 -0.067 0.000 0.806 162 E CB -0.125 29.527 29.700 -0.079 0.000 0.750 162 E HN 0.612 nan 8.360 nan 0.000 0.458 163 Q N 0.075 119.852 119.800 -0.038 0.000 2.297 163 Q HA -0.015 4.325 4.340 -0.001 0.000 0.204 163 Q C 1.954 178.017 176.000 0.104 0.000 0.962 163 Q CA 0.635 56.433 55.803 -0.008 0.000 0.879 163 Q CB 0.206 28.885 28.738 -0.097 0.000 0.947 163 Q HN 0.310 nan 8.270 nan 0.000 0.462 164 L N 0.417 121.762 121.223 0.204 0.000 2.567 164 L HA 0.095 4.435 4.340 -0.001 0.000 0.225 164 L C 0.847 178.021 176.870 0.507 0.000 1.119 164 L CA -0.099 55.022 54.840 0.467 0.000 0.871 164 L CB 0.082 42.471 42.059 0.550 0.000 1.036 164 L HN 0.013 nan 8.230 nan 0.000 0.459 165 K N 2.431 123.084 120.400 0.423 0.000 2.466 165 K HA 0.010 4.329 4.320 -0.001 0.000 0.278 165 K C -0.563 176.190 176.600 0.255 0.000 1.048 165 K CA 0.792 57.318 56.287 0.397 0.000 1.088 165 K CB 0.339 33.026 32.500 0.312 0.000 0.884 165 K HN 0.064 nan 8.250 nan 0.000 0.478 166 K N 1.762 122.274 120.400 0.188 0.000 2.512 166 K HA 0.082 4.401 4.320 -0.001 0.000 0.263 166 K C 0.982 177.633 176.600 0.085 0.000 0.966 166 K CA -0.486 55.856 56.287 0.092 0.000 0.851 166 K CB 1.725 34.224 32.500 -0.001 0.000 1.395 166 K HN 0.688 nan 8.250 nan 0.000 0.440 167 S N 0.904 116.639 115.700 0.058 0.000 2.392 167 S HA -0.199 4.271 4.470 -0.001 0.000 0.232 167 S C 0.913 175.541 174.600 0.047 0.000 1.041 167 S CA 1.193 59.426 58.200 0.055 0.000 1.026 167 S CB -0.187 63.033 63.200 0.033 0.000 0.845 167 S HN 0.554 nan 8.310 nan 0.000 0.465 168 K N 1.324 121.735 120.400 0.018 0.000 2.498 168 K HA 0.254 4.574 4.320 -0.001 0.000 0.207 168 K C -0.554 176.030 176.600 -0.026 0.000 1.033 168 K CA -0.040 56.248 56.287 0.002 0.000 1.138 168 K CB 0.682 33.175 32.500 -0.011 0.000 0.860 168 K HN 0.243 nan 8.250 nan 0.000 0.490 169 T N 1.510 116.045 114.554 -0.032 0.000 2.824 169 T HA 0.484 4.834 4.350 -0.001 0.000 0.280 169 T C -0.365 174.227 174.700 -0.180 0.000 0.995 169 T CA -0.447 61.555 62.100 -0.164 0.000 1.009 169 T CB 1.338 70.065 68.868 -0.234 0.000 0.955 169 T HN 0.034 nan 8.240 nan 0.000 0.452 170 L N 2.748 123.790 121.223 -0.303 0.000 2.341 170 L HA 0.706 5.046 4.340 -0.001 0.000 0.267 170 L C -1.172 175.474 176.870 -0.374 0.000 1.009 170 L CA -0.989 53.770 54.840 -0.135 0.000 0.819 170 L CB 1.723 43.870 42.059 0.147 0.000 1.323 170 L HN 0.545 nan 8.230 nan 0.000 0.425 171 F N 0.007 119.800 119.950 -0.261 0.000 2.561 171 F HA 0.665 5.192 4.527 -0.000 0.000 0.321 171 F C 0.216 176.015 175.800 -0.002 0.000 1.065 171 F CA -0.565 57.381 58.000 -0.090 0.000 0.934 171 F CB 2.271 40.996 39.000 -0.458 0.000 1.215 171 F HN 0.279 nan 8.300 nan 0.000 0.471 172 S N 1.796 117.422 115.700 -0.122 0.000 2.541 172 S HA 0.810 5.280 4.470 -0.001 0.000 0.271 172 S C -2.212 171.982 174.600 -0.676 0.000 1.133 172 S CA -0.482 57.294 58.200 -0.707 0.000 0.876 172 S CB 1.463 63.725 63.200 -1.563 0.000 1.105 172 S HN 0.625 nan 8.310 nan 0.000 0.470 173 L N 4.433 125.025 121.223 -1.051 0.000 2.436 173 L HA 0.786 5.126 4.340 -0.001 0.000 0.268 173 L C -1.112 175.586 176.870 -0.288 0.000 0.974 173 L CA -0.309 54.166 54.840 -0.607 0.000 0.826 173 L CB 1.829 43.404 42.059 -0.806 0.000 1.291 173 L HN 0.891 nan 8.230 nan 0.000 0.406 174 M N 4.171 123.750 119.600 -0.034 0.000 2.395 174 M HA 0.493 4.972 4.480 -0.001 0.000 0.307 174 M C -1.523 174.926 176.300 0.249 0.000 1.091 174 M CA -0.377 54.966 55.300 0.072 0.000 0.919 174 M CB 1.833 34.474 32.600 0.069 0.000 1.662 174 M HN 0.817 nan 8.290 nan 0.000 0.440 175 Q N 3.799 123.766 119.800 0.277 0.000 2.266 175 Q HA 0.544 4.884 4.340 -0.001 0.000 0.261 175 Q C -2.113 174.071 176.000 0.305 0.000 0.985 175 Q CA -0.639 55.369 55.803 0.342 0.000 0.873 175 Q CB 1.893 30.914 28.738 0.472 0.000 1.306 175 Q HN 0.746 nan 8.270 nan 0.000 0.447 176 Y N 0.216 120.609 120.300 0.154 0.000 2.588 176 Y HA 0.696 5.246 4.550 -0.001 0.000 0.343 176 Y C -0.575 175.288 175.900 -0.060 0.000 1.065 176 Y CA -0.120 57.991 58.100 0.019 0.000 1.038 176 Y CB 1.381 39.979 38.460 0.230 0.000 1.297 176 Y HN 0.697 nan 8.280 nan 0.000 0.467 177 S N 0.949 116.506 115.700 -0.238 0.000 5.444 177 S HA 0.170 4.640 4.470 -0.001 0.000 0.141 177 S C 0.192 174.575 174.600 -0.361 0.000 1.258 177 S CA 0.182 58.233 58.200 -0.249 0.000 1.126 177 S CB 0.103 63.148 63.200 -0.258 0.000 2.053 177 S HN 0.891 nan 8.310 nan 0.000 0.692 178 E N 0.865 120.715 120.200 -0.583 0.000 2.676 178 E HA 0.464 4.814 4.350 -0.001 0.000 0.225 178 E C -0.313 175.895 176.600 -0.652 0.000 0.944 178 E CA -0.396 55.477 56.400 -0.878 0.000 1.156 178 E CB 0.546 29.925 29.700 -0.535 0.000 1.117 178 E HN 0.598 nan 8.360 nan 0.000 0.523 179 E N 0.142 119.889 120.200 -0.756 0.000 2.410 179 E HA 0.572 4.922 4.350 -0.001 0.000 0.269 179 E C -1.391 174.610 176.600 -0.999 0.000 0.937 179 E CA -1.000 55.026 56.400 -0.623 0.000 0.793 179 E CB 1.821 31.357 29.700 -0.273 0.000 1.314 179 E HN -0.023 nan 8.360 nan 0.000 0.447 180 F N 0.539 120.495 119.950 0.011 0.000 2.556 180 F HA 0.501 5.028 4.527 -0.000 0.000 0.314 180 F C -0.192 175.590 175.800 -0.030 0.000 1.106 180 F CA -0.815 57.204 58.000 0.031 0.000 0.911 180 F CB 1.992 41.014 39.000 0.037 0.000 1.190 180 F HN 0.112 nan 8.300 nan 0.000 0.448 181 R N 3.594 124.127 120.500 0.055 0.000 2.538 181 R HA 0.619 4.958 4.340 -0.001 0.000 0.292 181 R C -1.668 174.477 176.300 -0.259 0.000 1.008 181 R CA -0.546 55.465 56.100 -0.148 0.000 0.896 181 R CB 1.355 31.470 30.300 -0.308 0.000 1.187 181 R HN 0.796 nan 8.270 nan 0.000 0.440 182 I N 5.269 125.723 120.570 -0.193 0.000 2.281 182 I HA 0.116 4.286 4.170 -0.001 0.000 0.293 182 I C 0.645 176.642 176.117 -0.200 0.000 1.085 182 I CA -0.273 60.924 61.300 -0.172 0.000 1.257 182 I CB 1.042 38.986 38.000 -0.093 0.000 1.430 182 I HN 0.788 nan 8.210 nan 0.000 0.489 183 H N 6.088 125.136 119.070 -0.037 0.000 2.395 183 H HA 0.044 4.600 4.556 -0.000 0.000 0.299 183 H C -0.426 175.022 175.328 0.201 0.000 1.070 183 H CA 1.465 57.554 56.048 0.067 0.000 1.356 183 H CB 0.168 29.981 29.762 0.086 0.000 1.401 183 H HN 0.569 nan 8.280 nan 0.000 0.524 184 F N -1.516 118.498 119.950 0.106 0.000 2.635 184 F HA 0.400 4.926 4.527 -0.001 0.000 0.314 184 F C -0.505 175.281 175.800 -0.024 0.000 1.119 184 F CA -1.414 56.625 58.000 0.065 0.000 1.000 184 F CB 0.700 39.771 39.000 0.120 0.000 1.278 184 F HN -0.169 nan 8.300 nan 0.000 0.446 185 T N -1.198 113.444 114.554 0.147 0.000 2.824 185 T HA 0.402 4.752 4.350 -0.001 0.000 0.277 185 T C 0.551 175.318 174.700 0.111 0.000 0.975 185 T CA -0.324 61.763 62.100 -0.023 0.000 0.966 185 T CB 0.791 69.685 68.868 0.044 0.000 1.054 185 T HN 0.488 nan 8.240 nan 0.000 0.533 186 F N 0.284 120.327 119.950 0.155 0.000 2.171 186 F HA 0.101 4.627 4.527 -0.001 0.000 0.300 186 F C 2.595 178.535 175.800 0.233 0.000 1.090 186 F CA 1.235 59.351 58.000 0.194 0.000 1.293 186 F CB -0.531 38.515 39.000 0.077 0.000 1.013 186 F HN 0.639 nan 8.300 nan 0.000 0.486 187 K N 0.696 121.296 120.400 0.333 0.000 2.026 187 K HA -0.200 4.120 4.320 -0.001 0.000 0.208 187 K C 1.897 178.620 176.600 0.204 0.000 1.048 187 K CA 1.807 58.231 56.287 0.228 0.000 0.929 187 K CB -0.178 32.417 32.500 0.159 0.000 0.713 187 K HN 0.281 nan 8.250 nan 0.000 0.439 188 E N -0.385 119.943 120.200 0.214 0.000 2.110 188 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 188 E C 1.825 178.524 176.600 0.165 0.000 0.988 188 E CA 1.136 57.640 56.400 0.173 0.000 0.804 188 E CB -0.169 29.651 29.700 0.199 0.000 0.745 188 E HN 0.311 nan 8.360 nan 0.000 0.458 189 F N 1.911 121.960 119.950 0.165 0.000 2.146 189 F HA -0.195 4.332 4.527 -0.001 0.000 0.298 189 F C 2.516 178.381 175.800 0.107 0.000 1.096 189 F CA 1.680 59.752 58.000 0.121 0.000 1.275 189 F CB -0.068 39.107 39.000 0.293 0.000 1.008 189 F HN -0.090 nan 8.300 nan 0.000 0.480 190 Q N 0.221 120.159 119.800 0.230 0.000 2.135 190 Q HA -0.237 4.103 4.340 -0.001 0.000 0.204 190 Q C 1.697 177.678 176.000 -0.031 0.000 0.981 190 Q CA 1.938 57.808 55.803 0.111 0.000 0.856 190 Q CB -0.220 28.616 28.738 0.164 0.000 0.902 190 Q HN 0.400 nan 8.270 nan 0.000 0.425 191 N N 0.417 119.105 118.700 -0.021 0.000 2.409 191 N HA -0.073 4.667 4.740 -0.001 0.000 0.179 191 N C -0.018 175.425 175.510 -0.112 0.000 1.032 191 N CA 0.671 53.694 53.050 -0.045 0.000 0.898 191 N CB 0.133 38.617 38.487 -0.006 0.000 0.971 191 N HN 0.167 nan 8.380 nan 0.000 0.441 192 N N 0.244 118.822 118.700 -0.203 0.000 2.716 192 N HA 0.138 4.877 4.740 -0.001 0.000 0.245 192 N C -2.846 172.345 175.510 -0.532 0.000 1.495 192 N CA -1.441 51.449 53.050 -0.266 0.000 0.759 192 N CB 0.978 39.354 38.487 -0.185 0.000 1.261 192 N HN -0.125 nan 8.380 nan 0.000 0.515 193 P HA 0.147 nan 4.420 nan 0.000 0.232 193 P C -1.171 175.772 177.300 -0.595 0.000 1.738 193 P CA 0.028 62.427 63.100 -1.168 0.000 0.948 193 P CB -0.869 30.448 31.700 -0.638 0.000 1.943 194 N N 1.415 119.847 118.700 -0.448 0.000 2.682 194 N HA 0.211 4.951 4.740 -0.001 0.000 0.252 194 N C -2.083 173.349 175.510 -0.130 0.000 1.081 194 N CA -1.723 51.215 53.050 -0.187 0.000 0.844 194 N CB 1.270 39.658 38.487 -0.164 0.000 1.167 194 N HN -0.049 nan 8.380 nan 0.000 0.523 195 P HA -0.248 nan 4.420 nan 0.000 0.216 195 P C 1.153 178.365 177.300 -0.148 0.000 1.167 195 P CA 1.467 64.523 63.100 -0.074 0.000 0.914 195 P CB 0.354 31.977 31.700 -0.128 0.000 0.793 196 R N -0.317 120.109 120.500 -0.123 0.000 2.091 196 R HA -0.120 4.220 4.340 -0.001 0.000 0.238 196 R C 2.580 178.816 176.300 -0.106 0.000 1.136 196 R CA 2.066 58.099 56.100 -0.113 0.000 0.959 196 R CB -1.024 29.222 30.300 -0.091 0.000 0.856 196 R HN 0.344 nan 8.270 nan 0.000 0.437 197 S N 0.645 116.278 115.700 -0.112 0.000 2.399 197 S HA -0.086 4.383 4.470 -0.001 0.000 0.231 197 S C 1.993 176.524 174.600 -0.116 0.000 1.022 197 S CA 0.904 59.042 58.200 -0.103 0.000 0.983 197 S CB -0.292 62.844 63.200 -0.105 0.000 0.803 197 S HN 0.229 nan 8.310 nan 0.000 0.480 198 L N 0.597 121.709 121.223 -0.186 0.000 2.162 198 L HA 0.099 4.438 4.340 -0.001 0.000 0.205 198 L C 2.548 179.386 176.870 -0.053 0.000 1.086 198 L CA 0.528 55.231 54.840 -0.227 0.000 0.778 198 L CB -0.315 41.314 42.059 -0.716 0.000 0.928 198 L HN 0.241 nan 8.230 nan 0.000 0.446 199 V N -0.476 119.406 119.914 -0.054 0.000 2.500 199 V HA -0.145 3.974 4.120 -0.001 0.000 0.243 199 V C 2.421 178.473 176.094 -0.069 0.000 1.039 199 V CA 1.139 63.430 62.300 -0.014 0.000 1.053 199 V CB -0.223 31.560 31.823 -0.066 0.000 0.695 199 V HN 0.303 nan 8.190 nan 0.000 0.463 200 K N 1.766 122.122 120.400 -0.073 0.000 2.059 200 K HA -0.174 4.146 4.320 -0.001 0.000 0.212 200 K C -0.119 176.457 176.600 -0.040 0.000 1.050 200 K CA 2.348 58.596 56.287 -0.064 0.000 0.927 200 K CB -1.470 30.995 32.500 -0.059 0.000 0.714 200 K HN 0.454 nan 8.250 nan 0.000 0.447 201 P HA 0.010 nan 4.420 nan 0.000 0.241 201 P C 0.336 177.644 177.300 0.014 0.000 1.191 201 P CA 0.231 63.330 63.100 -0.001 0.000 0.771 201 P CB -0.558 31.146 31.700 0.006 0.000 0.929 202 I N -0.218 120.338 120.570 -0.023 0.000 2.752 202 I HA 0.223 4.393 4.170 -0.001 0.000 0.287 202 I C 0.001 176.182 176.117 0.107 0.000 1.188 202 I CA -0.322 60.948 61.300 -0.050 0.000 1.427 202 I CB 0.389 38.136 38.000 -0.422 0.000 1.365 202 I HN -0.179 nan 8.210 nan 0.000 0.585 203 T N 2.390 117.011 114.554 0.112 0.000 2.925 203 T HA 0.300 4.650 4.350 -0.001 0.000 0.285 203 T C -0.331 174.325 174.700 -0.073 0.000 1.021 203 T CA -0.799 61.334 62.100 0.054 0.000 1.042 203 T CB 1.722 70.590 68.868 0.001 0.000 1.037 203 T HN 0.829 nan 8.240 nan 0.000 0.481 204 Q N 1.300 120.798 119.800 -0.503 0.000 2.313 204 Q HA 0.267 4.606 4.340 -0.001 0.000 0.266 204 Q C 0.596 176.364 176.000 -0.387 0.000 0.989 204 Q CA -0.414 54.850 55.803 -0.898 0.000 0.890 204 Q CB 0.609 28.481 28.738 -1.443 0.000 1.200 204 Q HN 0.777 nan 8.270 nan 0.000 0.396 205 L N 4.106 125.172 121.223 -0.263 0.000 2.109 205 L HA -0.002 4.338 4.340 -0.001 0.000 0.207 205 L C 0.660 177.424 176.870 -0.178 0.000 1.086 205 L CA 0.547 55.288 54.840 -0.165 0.000 0.760 205 L CB -0.368 41.612 42.059 -0.131 0.000 0.910 205 L HN 0.755 nan 8.230 nan 0.000 0.437 206 L N -2.347 118.752 121.223 -0.207 0.000 0.640 206 L HA -0.145 4.195 4.340 -0.001 0.000 0.356 206 L C 0.422 177.216 176.870 -0.128 0.000 0.995 206 L CA 0.435 55.178 54.840 -0.160 0.000 1.223 206 L CB -1.696 40.280 42.059 -0.138 0.000 0.095 206 L HN 0.436 nan 8.230 nan 0.000 0.099 207 G N -0.405 108.343 108.800 -0.086 0.000 2.500 207 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.209 207 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.209 207 G C -0.616 174.276 174.900 -0.013 0.000 1.283 207 G CA 0.121 45.185 45.100 -0.061 0.000 0.960 207 G HN 0.799 nan 8.290 nan 0.000 0.528 208 R N -1.144 119.373 120.500 0.028 0.000 2.527 208 R HA 0.659 4.998 4.340 -0.001 0.000 0.236 208 R C -0.064 176.348 176.300 0.185 0.000 1.257 208 R CA 0.239 56.440 56.100 0.168 0.000 1.088 208 R CB 0.193 30.691 30.300 0.331 0.000 1.396 208 R HN 0.479 nan 8.270 nan 0.000 0.571 209 T N 1.416 116.198 114.554 0.380 0.000 3.155 209 T HA 0.203 4.552 4.350 -0.001 0.000 0.384 209 T C -1.151 173.920 174.700 0.618 0.000 1.351 209 T CA -0.547 61.819 62.100 0.442 0.000 1.198 209 T CB 0.139 69.233 68.868 0.376 0.000 1.106 209 T HN 0.366 nan 8.240 nan 0.000 0.564 210 H N 1.629 120.938 119.070 0.398 0.000 2.680 210 H HA 0.267 4.822 4.556 -0.001 0.000 0.224 210 H C 1.569 177.043 175.328 0.244 0.000 1.866 210 H CA -0.820 55.414 56.048 0.310 0.000 1.302 210 H CB -0.199 29.784 29.762 0.369 0.000 1.709 210 H HN 0.397 nan 8.280 nan 0.000 0.537 211 T N -0.266 114.447 114.554 0.265 0.000 2.746 211 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 211 T C 2.330 177.003 174.700 -0.045 0.000 1.039 211 T CA 1.379 63.446 62.100 -0.054 0.000 1.142 211 T CB 0.058 69.094 68.868 0.280 0.000 0.866 211 T HN 0.625 nan 8.240 nan 0.000 0.444 212 A N 1.486 124.262 122.820 -0.073 0.000 1.877 212 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 212 A C 2.589 180.133 177.584 -0.067 0.000 1.186 212 A CA 2.010 53.983 52.037 -0.107 0.000 0.620 212 A CB -1.297 17.499 19.000 -0.340 0.000 0.822 212 A HN 0.455 nan 8.150 nan 0.000 0.443 213 T N -0.163 114.366 114.554 -0.042 0.000 2.788 213 T HA -0.042 4.307 4.350 -0.001 0.000 0.268 213 T C 1.934 176.481 174.700 -0.255 0.000 1.044 213 T CA 1.387 63.410 62.100 -0.129 0.000 1.139 213 T CB -0.599 68.238 68.868 -0.051 0.000 0.867 213 T HN 0.601 nan 8.240 nan 0.000 0.454 214 G N 1.378 110.129 108.800 -0.081 0.000 2.440 214 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.218 214 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.218 214 G C 1.511 176.347 174.900 -0.106 0.000 1.154 214 G CA 0.580 45.626 45.100 -0.091 0.000 0.767 214 G HN 0.498 nan 8.290 nan 0.000 0.552 215 I N 0.199 120.720 120.570 -0.081 0.000 2.226 215 I HA -0.139 4.030 4.170 -0.001 0.000 0.245 215 I C 2.815 178.928 176.117 -0.007 0.000 1.100 215 I CA 1.275 62.571 61.300 -0.007 0.000 1.374 215 I CB -0.203 37.822 38.000 0.042 0.000 1.057 215 I HN 0.147 nan 8.210 nan 0.000 0.413 216 R N 1.610 122.078 120.500 -0.053 0.000 2.081 216 R HA -0.182 4.158 4.340 -0.001 0.000 0.235 216 R C 2.199 178.460 176.300 -0.065 0.000 1.131 216 R CA 1.553 57.620 56.100 -0.056 0.000 0.960 216 R CB -0.066 30.179 30.300 -0.091 0.000 0.856 216 R HN 0.247 nan 8.270 nan 0.000 0.436 217 K N -0.082 120.235 120.400 -0.139 0.000 2.148 217 K HA -0.065 4.255 4.320 -0.001 0.000 0.204 217 K C 2.009 178.591 176.600 -0.030 0.000 1.050 217 K CA 1.263 57.472 56.287 -0.129 0.000 0.942 217 K CB 0.055 32.401 32.500 -0.257 0.000 0.724 217 K HN 0.062 nan 8.250 nan 0.000 0.446 218 V N 1.025 120.947 119.914 0.014 0.000 2.307 218 V HA -0.219 3.901 4.120 -0.001 0.000 0.245 218 V C 2.273 178.496 176.094 0.215 0.000 1.045 218 V CA 1.476 63.826 62.300 0.082 0.000 1.024 218 V CB -0.239 31.666 31.823 0.136 0.000 0.651 218 V HN 0.062 nan 8.190 nan 0.000 0.449 219 V N -0.066 119.974 119.914 0.211 0.000 2.343 219 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 219 V C 2.516 178.726 176.094 0.194 0.000 1.051 219 V CA 2.149 64.597 62.300 0.246 0.000 1.036 219 V CB -0.756 31.128 31.823 0.103 0.000 0.654 219 V HN 0.480 nan 8.190 nan 0.000 0.451 220 R N -0.593 119.966 120.500 0.099 0.000 2.100 220 R HA -0.014 4.326 4.340 -0.001 0.000 0.220 220 R C 2.202 178.542 176.300 0.067 0.000 1.091 220 R CA 1.134 57.274 56.100 0.067 0.000 0.986 220 R CB -0.030 30.281 30.300 0.018 0.000 0.888 220 R HN 0.601 nan 8.270 nan 0.000 0.444 221 E N 0.356 120.583 120.200 0.045 0.000 2.110 221 E HA 0.052 4.401 4.350 -0.001 0.000 0.193 221 E C 2.000 178.606 176.600 0.010 0.000 0.950 221 E CA 0.303 56.715 56.400 0.020 0.000 0.840 221 E CB 0.187 29.878 29.700 -0.016 0.000 0.809 221 E HN 0.104 nan 8.360 nan 0.000 0.465 222 L N 0.158 121.354 121.223 -0.046 0.000 2.056 222 L HA -0.059 4.280 4.340 -0.001 0.000 0.207 222 L C 1.088 177.911 176.870 -0.077 0.000 1.078 222 L CA 0.863 55.583 54.840 -0.200 0.000 0.749 222 L CB -0.142 41.659 42.059 -0.430 0.000 0.901 222 L HN 0.091 nan 8.230 nan 0.000 0.433 223 F N 0.527 120.607 119.950 0.217 0.000 2.949 223 F HA 0.181 4.707 4.527 -0.001 0.000 0.291 223 F C 0.737 176.617 175.800 0.134 0.000 1.214 223 F CA -0.266 57.873 58.000 0.231 0.000 1.381 223 F CB -0.626 38.468 39.000 0.157 0.000 1.066 223 F HN 0.048 nan 8.300 nan 0.000 0.520 224 N N 0.989 119.828 118.700 0.232 0.000 2.361 224 N HA 0.183 4.923 4.740 -0.001 0.000 0.302 224 N C 1.230 176.823 175.510 0.139 0.000 1.074 224 N CA -0.285 52.856 53.050 0.153 0.000 0.850 224 N CB 1.527 40.076 38.487 0.103 0.000 1.228 224 N HN 0.357 nan 8.380 nan 0.000 0.491 225 I N 2.505 123.137 120.570 0.103 0.000 2.335 225 I HA -0.274 3.895 4.170 -0.001 0.000 0.251 225 I C 1.872 178.039 176.117 0.083 0.000 1.129 225 I CA 1.704 63.055 61.300 0.085 0.000 1.402 225 I CB -0.014 38.021 38.000 0.057 0.000 1.069 225 I HN 0.725 nan 8.210 nan 0.000 0.424 226 T N -2.360 112.239 114.554 0.074 0.000 3.007 226 T HA -0.127 4.223 4.350 -0.001 0.000 0.270 226 T C 1.193 175.939 174.700 0.077 0.000 1.107 226 T CA 1.581 63.720 62.100 0.065 0.000 1.118 226 T CB -0.817 68.081 68.868 0.050 0.000 0.889 226 T HN 0.520 nan 8.240 nan 0.000 0.506 227 N N 0.194 118.955 118.700 0.100 0.000 2.214 227 N HA 0.418 5.158 4.740 -0.001 0.000 0.214 227 N C 1.046 176.669 175.510 0.189 0.000 1.132 227 N CA 0.081 53.199 53.050 0.115 0.000 0.856 227 N CB 0.573 39.107 38.487 0.078 0.000 1.020 227 N HN 0.529 nan 8.380 nan 0.000 0.509 228 G N 0.405 109.311 108.800 0.177 0.000 2.175 228 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.244 228 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.244 228 G C 0.258 175.269 174.900 0.185 0.000 0.982 228 G CA -0.015 45.203 45.100 0.197 0.000 0.641 228 G HN 0.476 nan 8.290 nan 0.000 0.527 229 A N -0.162 122.778 122.820 0.199 0.000 2.462 229 A HA 0.711 5.030 4.320 -0.001 0.000 0.243 229 A C 0.664 178.244 177.584 -0.006 0.000 1.076 229 A CA 0.410 52.468 52.037 0.035 0.000 0.773 229 A CB 0.268 19.379 19.000 0.186 0.000 1.010 229 A HN 0.499 nan 8.150 nan 0.000 0.493 230 R N 1.103 121.550 120.500 -0.088 0.000 2.312 230 R HA 0.320 4.659 4.340 -0.001 0.000 0.311 230 R C 0.107 176.381 176.300 -0.043 0.000 1.004 230 R CA -0.253 55.813 56.100 -0.057 0.000 0.902 230 R CB 0.985 31.234 30.300 -0.084 0.000 1.073 230 R HN 0.749 nan 8.270 nan 0.000 0.457 231 K N 2.354 122.736 120.400 -0.029 0.000 2.412 231 K HA -0.031 4.289 4.320 -0.001 0.000 0.281 231 K C -0.167 176.393 176.600 -0.066 0.000 1.027 231 K CA 0.221 56.487 56.287 -0.034 0.000 0.989 231 K CB 0.323 32.809 32.500 -0.023 0.000 0.935 231 K HN 0.619 nan 8.250 nan 0.000 0.475 232 N N -0.462 118.186 118.700 -0.086 0.000 2.984 232 N HA -0.178 4.562 4.740 -0.001 0.000 0.227 232 N C -0.746 174.648 175.510 -0.194 0.000 0.903 232 N CA 1.254 54.225 53.050 -0.132 0.000 0.995 232 N CB -1.375 37.041 38.487 -0.118 0.000 1.065 232 N HN 0.605 nan 8.380 nan 0.000 0.585 233 A N 0.032 122.758 122.820 -0.156 0.000 2.287 233 A HA 0.620 4.939 4.320 -0.001 0.000 0.273 233 A C 0.231 177.723 177.584 -0.153 0.000 1.091 233 A CA -0.284 51.651 52.037 -0.171 0.000 0.817 233 A CB 0.142 19.073 19.000 -0.115 0.000 1.069 233 A HN 0.073 nan 8.150 nan 0.000 0.492 234 F N 0.642 120.550 119.950 -0.070 0.000 2.518 234 F HA 0.241 4.768 4.527 -0.000 0.000 0.359 234 F C 0.984 176.747 175.800 -0.062 0.000 1.118 234 F CA 0.913 58.877 58.000 -0.059 0.000 1.287 234 F CB 0.790 39.770 39.000 -0.033 0.000 1.132 234 F HN 0.377 nan 8.300 nan 0.000 0.587 235 K N 5.098 125.557 120.400 0.099 0.000 2.339 235 K HA 0.593 4.912 4.320 -0.001 0.000 0.264 235 K C -1.029 175.558 176.600 -0.021 0.000 0.986 235 K CA -0.334 55.878 56.287 -0.125 0.000 0.866 235 K CB 1.537 33.661 32.500 -0.627 0.000 1.103 235 K HN 0.472 nan 8.250 nan 0.000 0.441 236 I N 3.688 124.391 120.570 0.221 0.000 2.545 236 I HA 0.368 4.537 4.170 -0.001 0.000 0.292 236 I C -1.214 175.123 176.117 0.366 0.000 1.040 236 I CA -1.261 60.191 61.300 0.253 0.000 1.068 236 I CB 1.797 39.932 38.000 0.225 0.000 1.251 236 I HN 0.338 nan 8.210 nan 0.000 0.424 237 L N 7.505 128.890 121.223 0.270 0.000 2.381 237 L HA 0.648 4.988 4.340 -0.001 0.000 0.274 237 L C -1.269 175.665 176.870 0.107 0.000 0.988 237 L CA -0.467 54.502 54.840 0.214 0.000 0.824 237 L CB 1.942 44.141 42.059 0.234 0.000 1.263 237 L HN 0.316 nan 8.230 nan 0.000 0.410 238 V N 5.880 125.713 119.914 -0.136 0.000 2.357 238 V HA 0.516 4.636 4.120 -0.001 0.000 0.284 238 V C -0.343 175.717 176.094 -0.056 0.000 1.018 238 V CA -0.636 61.538 62.300 -0.210 0.000 0.841 238 V CB 1.646 32.977 31.823 -0.819 0.000 0.991 238 V HN 0.549 nan 8.190 nan 0.000 0.437 239 V N 6.709 126.676 119.914 0.088 0.000 2.427 239 V HA 0.512 4.632 4.120 -0.001 0.000 0.286 239 V C -0.098 176.112 176.094 0.194 0.000 1.034 239 V CA -0.403 61.996 62.300 0.165 0.000 0.893 239 V CB 1.744 33.649 31.823 0.138 0.000 0.982 239 V HN 0.674 nan 8.190 nan 0.000 0.452 240 I N 4.024 124.758 120.570 0.273 0.000 2.382 240 I HA 0.456 4.626 4.170 -0.001 0.000 0.286 240 I C -0.033 176.255 176.117 0.285 0.000 1.002 240 I CA -0.054 61.388 61.300 0.237 0.000 1.135 240 I CB 1.876 40.036 38.000 0.268 0.000 1.288 240 I HN 0.617 nan 8.210 nan 0.000 0.448 241 T N 2.272 116.966 114.554 0.233 0.000 2.876 241 T HA 0.256 4.606 4.350 -0.001 0.000 0.289 241 T C -0.042 174.881 174.700 0.371 0.000 1.014 241 T CA -0.360 61.938 62.100 0.330 0.000 0.986 241 T CB 1.788 70.881 68.868 0.375 0.000 1.021 241 T HN 0.682 nan 8.240 nan 0.000 0.458 242 D N 1.943 122.579 120.400 0.394 0.000 2.398 242 D HA 0.418 5.058 4.640 -0.001 0.000 0.210 242 D C 0.545 177.011 176.300 0.277 0.000 1.094 242 D CA 0.281 54.500 54.000 0.365 0.000 0.839 242 D CB 0.202 41.235 40.800 0.388 0.000 0.963 242 D HN 0.827 nan 8.370 nan 0.000 0.506 243 G N -0.187 108.825 108.800 0.353 0.000 2.506 243 G HA2 0.285 4.245 3.960 -0.001 0.000 0.292 243 G HA3 0.285 4.245 3.960 -0.001 0.000 0.292 243 G C -1.345 173.747 174.900 0.320 0.000 1.425 243 G CA -0.823 44.349 45.100 0.120 0.000 0.788 243 G HN 0.184 nan 8.290 nan 0.000 0.490 244 E N 0.193 120.491 120.200 0.164 0.000 2.398 244 E HA 0.218 4.567 4.350 -0.001 0.000 0.263 244 E C 0.022 176.819 176.600 0.328 0.000 1.046 244 E CA -0.396 56.176 56.400 0.287 0.000 0.908 244 E CB 1.373 31.178 29.700 0.175 0.000 0.963 244 E HN 0.502 nan 8.360 nan 0.000 0.431 245 K N 2.144 122.756 120.400 0.353 0.000 2.451 245 K HA 0.085 4.404 4.320 -0.001 0.000 0.280 245 K C -1.415 175.349 176.600 0.273 0.000 1.020 245 K CA -0.016 56.441 56.287 0.284 0.000 1.008 245 K CB 0.266 32.843 32.500 0.129 0.000 0.917 245 K HN 0.509 nan 8.250 nan 0.000 0.478 246 F N 2.606 122.609 119.950 0.088 0.000 2.604 246 F HA 0.397 4.925 4.527 0.000 0.000 0.316 246 F C 0.404 176.199 175.800 -0.008 0.000 1.136 246 F CA 0.281 58.305 58.000 0.039 0.000 0.989 246 F CB 1.916 40.959 39.000 0.071 0.000 1.258 246 F HN 0.731 nan 8.300 nan 0.000 0.451 247 G N 3.184 111.320 108.800 -1.107 0.000 2.159 247 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.256 247 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.256 247 G C -0.332 174.046 174.900 -0.869 0.000 0.977 247 G CA 0.186 44.774 45.100 -0.855 0.000 0.652 247 G HN 0.789 nan 8.290 nan 0.000 0.531 248 D N 0.871 120.773 120.400 -0.830 0.000 2.312 248 D HA 0.386 5.025 4.640 -0.001 0.000 0.252 248 D C -0.074 175.999 176.300 -0.378 0.000 1.150 248 D CA -1.467 52.083 54.000 -0.751 0.000 0.870 248 D CB 1.492 42.033 40.800 -0.433 0.000 1.153 248 D HN 0.171 nan 8.370 nan 0.000 0.457 249 P HA 0.000 nan 4.420 nan 0.000 0.230 249 P C 0.303 177.527 177.300 -0.126 0.000 1.158 249 P CA 0.433 63.448 63.100 -0.141 0.000 0.769 249 P CB 0.559 32.220 31.700 -0.066 0.000 0.807 250 L N -0.462 120.674 121.223 -0.144 0.000 2.325 250 L HA 0.611 4.950 4.340 -0.001 0.000 0.278 250 L C 0.978 177.727 176.870 -0.203 0.000 1.023 250 L CA -0.924 53.834 54.840 -0.136 0.000 0.811 250 L CB 1.712 43.704 42.059 -0.111 0.000 1.249 250 L HN -0.121 nan 8.230 nan 0.000 0.431 251 G N -0.248 108.451 108.800 -0.169 0.000 2.491 251 G HA2 0.306 4.265 3.960 -0.001 0.000 0.327 251 G HA3 0.306 4.265 3.960 -0.001 0.000 0.327 251 G C -0.089 174.698 174.900 -0.189 0.000 1.189 251 G CA -0.238 44.734 45.100 -0.214 0.000 0.956 251 G HN 0.517 nan 8.290 nan 0.000 0.491 252 Y N 0.230 120.525 120.300 -0.008 0.000 2.333 252 Y HA -0.112 4.438 4.550 -0.001 0.000 0.290 252 Y C 2.924 178.813 175.900 -0.018 0.000 1.144 252 Y CA 1.479 59.572 58.100 -0.012 0.000 1.228 252 Y CB 0.107 38.565 38.460 -0.003 0.000 0.985 252 Y HN 0.603 nan 8.280 nan 0.000 0.542 253 E N -0.178 120.089 120.200 0.111 0.000 2.338 253 E HA -0.176 4.173 4.350 -0.001 0.000 0.197 253 E C 0.588 177.203 176.600 0.026 0.000 1.007 253 E CA 1.294 57.728 56.400 0.058 0.000 0.849 253 E CB -0.363 29.359 29.700 0.036 0.000 0.774 253 E HN 0.476 nan 8.360 nan 0.000 0.506 254 D N 0.799 121.204 120.400 0.009 0.000 2.333 254 D HA -0.017 4.623 4.640 -0.001 0.000 0.208 254 D C 1.863 178.161 176.300 -0.004 0.000 0.984 254 D CA 1.183 55.177 54.000 -0.009 0.000 0.873 254 D CB 0.856 41.635 40.800 -0.034 0.000 0.935 254 D HN 0.329 nan 8.370 nan 0.000 0.521 255 V N -2.644 117.282 119.914 0.020 0.000 3.473 255 V HA 0.109 4.229 4.120 -0.001 0.000 0.253 255 V C 1.930 178.043 176.094 0.031 0.000 1.340 255 V CA -0.149 62.164 62.300 0.022 0.000 1.103 255 V CB 0.196 32.035 31.823 0.026 0.000 0.881 255 V HN -0.126 nan 8.190 nan 0.000 0.451 256 I N 1.373 121.972 120.570 0.049 0.000 2.252 256 I HA 0.013 4.182 4.170 -0.001 0.000 0.245 256 I C 0.117 176.227 176.117 -0.011 0.000 1.102 256 I CA 1.240 62.550 61.300 0.017 0.000 1.385 256 I CB -2.384 35.625 38.000 0.016 0.000 1.064 256 I HN 0.317 nan 8.210 nan 0.000 0.414 257 P HA -0.186 nan 4.420 nan 0.000 0.215 257 P C 1.708 178.994 177.300 -0.022 0.000 1.153 257 P CA 1.413 64.503 63.100 -0.017 0.000 0.853 257 P CB 0.016 31.710 31.700 -0.011 0.000 0.788 258 E N -0.411 119.780 120.200 -0.016 0.000 2.077 258 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 258 E C 1.930 178.513 176.600 -0.028 0.000 0.989 258 E CA 1.131 57.520 56.400 -0.018 0.000 0.800 258 E CB -0.485 29.208 29.700 -0.011 0.000 0.746 258 E HN 0.046 nan 8.360 nan 0.000 0.452 259 A N 1.261 124.065 122.820 -0.027 0.000 1.902 259 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 259 A C 1.824 179.364 177.584 -0.073 0.000 1.181 259 A CA 1.871 53.881 52.037 -0.046 0.000 0.623 259 A CB -0.470 18.509 19.000 -0.034 0.000 0.818 259 A HN 0.267 nan 8.150 nan 0.000 0.443 260 D N -0.553 119.808 120.400 -0.065 0.000 2.117 260 D HA -0.096 4.544 4.640 -0.001 0.000 0.198 260 D C 2.199 178.460 176.300 -0.065 0.000 0.982 260 D CA 0.992 54.948 54.000 -0.074 0.000 0.828 260 D CB -0.335 40.425 40.800 -0.066 0.000 0.967 260 D HN 0.427 nan 8.370 nan 0.000 0.464 261 R N 0.594 121.063 120.500 -0.051 0.000 2.120 261 R HA -0.055 4.285 4.340 -0.001 0.000 0.234 261 R C 1.599 177.867 176.300 -0.053 0.000 1.123 261 R CA 0.710 56.783 56.100 -0.045 0.000 0.975 261 R CB 0.025 30.305 30.300 -0.033 0.000 0.866 261 R HN 0.171 nan 8.270 nan 0.000 0.446 262 E N -0.380 119.780 120.200 -0.065 0.000 2.502 262 E HA 0.015 4.365 4.350 -0.001 0.000 0.194 262 E C 0.941 177.466 176.600 -0.124 0.000 1.062 262 E CA 0.602 56.952 56.400 -0.084 0.000 0.867 262 E CB 0.467 30.118 29.700 -0.082 0.000 0.888 262 E HN 0.522 nan 8.360 nan 0.000 0.510 263 G N 1.278 110.011 108.800 -0.112 0.000 2.176 263 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.252 263 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.252 263 G C 0.326 175.132 174.900 -0.157 0.000 1.024 263 G CA 0.367 45.400 45.100 -0.111 0.000 0.755 263 G HN 0.161 nan 8.290 nan 0.000 0.507 264 V N 1.677 121.469 119.914 -0.204 0.000 2.405 264 V HA 0.342 4.462 4.120 -0.001 0.000 0.264 264 V C 1.171 177.175 176.094 -0.149 0.000 1.048 264 V CA -0.311 61.837 62.300 -0.253 0.000 0.966 264 V CB 0.965 32.621 31.823 -0.278 0.000 1.015 264 V HN 0.340 nan 8.190 nan 0.000 0.477 265 I N 6.672 127.183 120.570 -0.099 0.000 2.452 265 I HA 0.286 4.456 4.170 -0.001 0.000 0.287 265 I C 0.638 176.704 176.117 -0.085 0.000 1.079 265 I CA 0.144 61.380 61.300 -0.107 0.000 1.387 265 I CB 0.296 38.297 38.000 0.003 0.000 1.404 265 I HN 0.528 nan 8.210 nan 0.000 0.522 266 R N 6.124 126.482 120.500 -0.236 0.000 2.387 266 R HA 0.548 4.888 4.340 -0.001 0.000 0.314 266 R C -1.483 174.676 176.300 -0.234 0.000 0.958 266 R CA -0.746 55.269 56.100 -0.141 0.000 0.846 266 R CB 1.467 31.695 30.300 -0.120 0.000 1.147 266 R HN 0.392 nan 8.270 nan 0.000 0.447 267 Y N 0.805 121.156 120.300 0.084 0.000 2.429 267 Y HA 0.527 5.076 4.550 -0.001 0.000 0.342 267 Y C -0.149 175.815 175.900 0.106 0.000 1.004 267 Y CA -0.881 57.320 58.100 0.170 0.000 1.075 267 Y CB 2.260 40.835 38.460 0.192 0.000 1.214 267 Y HN 0.236 nan 8.280 nan 0.000 0.455 268 V N 5.095 125.172 119.914 0.271 0.000 2.709 268 V HA 0.599 4.719 4.120 -0.001 0.000 0.308 268 V C -1.249 174.950 176.094 0.175 0.000 1.062 268 V CA -0.826 61.561 62.300 0.144 0.000 0.901 268 V CB 1.695 33.521 31.823 0.004 0.000 1.003 268 V HN 0.678 nan 8.190 nan 0.000 0.425 269 I N 6.177 126.805 120.570 0.096 0.000 2.382 269 I HA 0.532 4.702 4.170 -0.001 0.000 0.285 269 I C 0.648 176.722 176.117 -0.071 0.000 1.007 269 I CA -0.429 60.899 61.300 0.046 0.000 1.142 269 I CB 1.751 39.746 38.000 -0.008 0.000 1.289 269 I HN 0.729 nan 8.210 nan 0.000 0.453 270 G N 6.224 114.926 108.800 -0.162 0.000 2.329 270 G HA2 0.548 4.508 3.960 -0.001 0.000 0.309 270 G HA3 0.548 4.508 3.960 -0.001 0.000 0.309 270 G C -0.543 174.375 174.900 0.029 0.000 1.110 270 G CA -0.265 44.661 45.100 -0.290 0.000 0.923 270 G HN 0.331 nan 8.290 nan 0.000 0.430 271 V N 2.386 122.353 119.914 0.088 0.000 2.483 271 V HA 0.912 5.032 4.120 -0.001 0.000 0.295 271 V C 0.910 177.012 176.094 0.013 0.000 1.035 271 V CA 0.657 62.879 62.300 -0.130 0.000 0.896 271 V CB 0.503 31.915 31.823 -0.685 0.000 0.986 271 V HN 1.610 nan 8.190 nan 0.000 0.447 272 G N 3.782 112.564 108.800 -0.031 0.000 2.710 272 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.668 272 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.668 272 G C -0.015 174.890 174.900 0.009 0.000 1.320 272 G CA -0.058 45.046 45.100 0.007 0.000 0.860 272 G HN 0.619 nan 8.290 nan 0.000 0.538 273 D N 0.156 120.543 120.400 -0.021 0.000 2.309 273 D HA 0.008 4.647 4.640 -0.001 0.000 0.212 273 D C 2.586 178.816 176.300 -0.117 0.000 0.968 273 D CA 1.491 55.466 54.000 -0.042 0.000 0.882 273 D CB -0.303 40.476 40.800 -0.035 0.000 0.918 273 D HN 0.865 nan 8.370 nan 0.000 0.503 274 A N 0.204 122.878 122.820 -0.243 0.000 2.019 274 A HA -0.140 4.180 4.320 -0.001 0.000 0.219 274 A C 1.146 178.308 177.584 -0.703 0.000 1.164 274 A CA 0.941 52.657 52.037 -0.534 0.000 0.644 274 A CB -0.414 18.104 19.000 -0.804 0.000 0.805 274 A HN 0.164 nan 8.150 nan 0.000 0.449 275 F N -1.640 118.320 119.950 0.016 0.000 2.764 275 F HA 0.322 4.849 4.527 -0.001 0.000 0.310 275 F C 1.675 177.477 175.800 0.004 0.000 1.124 275 F CA -0.767 57.241 58.000 0.014 0.000 1.252 275 F CB 0.262 39.270 39.000 0.014 0.000 1.010 275 F HN -0.020 nan 8.300 nan 0.000 0.518 276 R N 0.139 120.693 120.500 0.089 0.000 2.092 276 R HA -0.033 4.307 4.340 -0.001 0.000 0.231 276 R C 1.388 177.722 176.300 0.056 0.000 1.119 276 R CA 0.604 56.739 56.100 0.059 0.000 0.970 276 R CB -0.356 29.956 30.300 0.020 0.000 0.864 276 R HN 0.275 nan 8.270 nan 0.000 0.440 277 S N 0.434 116.164 115.700 0.051 0.000 2.600 277 S HA -0.014 4.456 4.470 -0.001 0.000 0.265 277 S C 1.253 175.891 174.600 0.063 0.000 1.325 277 S CA -0.431 57.796 58.200 0.045 0.000 1.002 277 S CB 1.358 64.577 63.200 0.032 0.000 0.921 277 S HN 0.141 nan 8.310 nan 0.000 0.554 278 E N 1.930 122.156 120.200 0.044 0.000 2.076 278 E HA -0.053 4.296 4.350 -0.001 0.000 0.190 278 E C 1.881 178.510 176.600 0.049 0.000 0.979 278 E CA 1.029 57.453 56.400 0.040 0.000 0.807 278 E CB -0.266 29.447 29.700 0.023 0.000 0.761 278 E HN 0.761 nan 8.360 nan 0.000 0.454 279 K N 0.657 121.084 120.400 0.046 0.000 2.097 279 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 279 K C 2.156 178.803 176.600 0.078 0.000 1.049 279 K CA 1.693 58.010 56.287 0.050 0.000 0.933 279 K CB -0.106 32.417 32.500 0.039 0.000 0.717 279 K HN 0.096 nan 8.250 nan 0.000 0.442 280 S N 0.439 116.197 115.700 0.098 0.000 2.402 280 S HA -0.078 4.391 4.470 -0.001 0.000 0.229 280 S C 1.768 176.533 174.600 0.275 0.000 1.021 280 S CA 0.493 58.789 58.200 0.159 0.000 0.974 280 S CB -0.270 62.998 63.200 0.114 0.000 0.800 280 S HN 0.324 nan 8.310 nan 0.000 0.484 281 R N 0.784 121.404 120.500 0.200 0.000 2.316 281 R HA 0.119 4.459 4.340 -0.001 0.000 0.202 281 R C 2.054 178.383 176.300 0.048 0.000 1.029 281 R CA 0.507 56.685 56.100 0.131 0.000 1.018 281 R CB -0.226 30.113 30.300 0.065 0.000 0.888 281 R HN 0.501 nan 8.270 nan 0.000 0.471 282 Q N 0.717 120.555 119.800 0.064 0.000 2.181 282 Q HA -0.208 4.132 4.340 -0.001 0.000 0.205 282 Q C 1.754 177.755 176.000 0.001 0.000 0.980 282 Q CA 1.332 57.151 55.803 0.025 0.000 0.862 282 Q CB -0.028 28.734 28.738 0.041 0.000 0.905 282 Q HN 0.508 nan 8.270 nan 0.000 0.429 283 E N 0.455 120.686 120.200 0.052 0.000 2.106 283 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 283 E C 2.051 178.558 176.600 -0.155 0.000 0.984 283 E CA 0.476 56.881 56.400 0.008 0.000 0.806 283 E CB 0.031 29.854 29.700 0.205 0.000 0.750 283 E HN 0.290 nan 8.360 nan 0.000 0.458 284 L N 0.610 121.739 121.223 -0.155 0.000 2.046 284 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 284 L C 2.171 178.932 176.870 -0.180 0.000 1.077 284 L CA 1.372 56.071 54.840 -0.235 0.000 0.747 284 L CB -0.604 41.284 42.059 -0.286 0.000 0.896 284 L HN 0.218 nan 8.230 nan 0.000 0.432 285 N N -0.836 117.784 118.700 -0.133 0.000 2.223 285 N HA -0.146 4.593 4.740 -0.001 0.000 0.185 285 N C 1.634 177.055 175.510 -0.148 0.000 1.016 285 N CA 1.490 54.471 53.050 -0.115 0.000 0.863 285 N CB -0.042 38.400 38.487 -0.075 0.000 0.983 285 N HN 0.274 nan 8.380 nan 0.000 0.429 286 T N 1.141 115.582 114.554 -0.189 0.000 2.867 286 T HA 0.000 4.350 4.350 -0.001 0.000 0.268 286 T C 1.931 176.434 174.700 -0.328 0.000 1.057 286 T CA 0.710 62.667 62.100 -0.239 0.000 1.136 286 T CB -0.014 68.685 68.868 -0.281 0.000 0.874 286 T HN 0.194 nan 8.240 nan 0.000 0.466 287 I N 0.850 121.183 120.570 -0.395 0.000 2.277 287 I HA 0.083 4.253 4.170 -0.001 0.000 0.243 287 I C 1.574 177.572 176.117 -0.198 0.000 1.094 287 I CA -0.016 61.084 61.300 -0.333 0.000 1.393 287 I CB -0.361 37.461 38.000 -0.297 0.000 1.078 287 I HN 0.124 nan 8.210 nan 0.000 0.417 288 A N 0.556 123.269 122.820 -0.179 0.000 2.366 288 A HA 0.317 4.637 4.320 -0.001 0.000 0.249 288 A C 0.500 177.926 177.584 -0.263 0.000 1.084 288 A CA -0.128 51.802 52.037 -0.178 0.000 0.794 288 A CB 0.195 19.134 19.000 -0.102 0.000 1.034 288 A HN 0.208 nan 8.150 nan 0.000 0.491 289 S N 0.297 115.720 115.700 -0.462 0.000 2.593 289 S HA 0.212 4.681 4.470 -0.001 0.000 0.269 289 S C 0.262 174.529 174.600 -0.554 0.000 1.334 289 S CA -0.238 57.601 58.200 -0.601 0.000 1.015 289 S CB 0.367 63.020 63.200 -0.913 0.000 0.912 289 S HN 0.576 nan 8.310 nan 0.000 0.541 290 K N 2.429 122.628 120.400 -0.334 0.000 2.174 290 K HA 0.373 4.693 4.320 -0.001 0.000 0.275 290 K C -2.304 174.289 176.600 -0.011 0.000 1.015 290 K CA -1.563 54.648 56.287 -0.128 0.000 0.933 290 K CB 0.351 32.797 32.500 -0.091 0.000 1.025 290 K HN 0.406 nan 8.250 nan 0.000 0.463 291 P HA 0.135 nan 4.420 nan 0.000 0.281 291 P C -2.255 175.108 177.300 0.105 0.000 1.249 291 P CA -1.696 61.437 63.100 0.055 0.000 0.810 291 P CB 1.053 32.763 31.700 0.016 0.000 1.008 292 P HA -0.153 nan 4.420 nan 0.000 0.216 292 P C 1.170 178.428 177.300 -0.070 0.000 1.150 292 P CA 1.418 64.506 63.100 -0.021 0.000 0.837 292 P CB 0.123 31.791 31.700 -0.052 0.000 0.786 293 R N 0.237 120.688 120.500 -0.082 0.000 2.170 293 R HA -0.103 4.237 4.340 -0.001 0.000 0.242 293 R C 1.728 177.902 176.300 -0.210 0.000 1.145 293 R CA 1.448 57.469 56.100 -0.132 0.000 0.984 293 R CB -1.086 29.157 30.300 -0.095 0.000 0.869 293 R HN 0.326 nan 8.270 nan 0.000 0.455 294 D N -1.497 118.768 120.400 -0.225 0.000 2.369 294 D HA 0.062 4.702 4.640 -0.001 0.000 0.211 294 D C 0.649 176.575 176.300 -0.623 0.000 1.077 294 D CA 0.424 54.189 54.000 -0.391 0.000 0.842 294 D CB 0.407 40.965 40.800 -0.402 0.000 0.947 294 D HN 0.428 nan 8.370 nan 0.000 0.509 295 H N -0.882 118.079 119.070 -0.183 0.000 3.535 295 H HA 0.211 4.767 4.556 -0.001 0.000 0.260 295 H C 0.168 175.467 175.328 -0.049 0.000 1.173 295 H CA 0.143 56.091 56.048 -0.166 0.000 1.168 295 H CB 1.892 31.434 29.762 -0.366 0.000 1.568 295 H HN -0.125 nan 8.280 nan 0.000 0.602 296 V N 2.297 122.139 119.914 -0.120 0.000 2.435 296 V HA 0.280 4.400 4.120 -0.001 0.000 0.290 296 V C -0.679 175.241 176.094 -0.290 0.000 1.030 296 V CA -0.373 61.870 62.300 -0.095 0.000 0.881 296 V CB 1.414 33.175 31.823 -0.104 0.000 0.983 296 V HN 0.011 nan 8.190 nan 0.000 0.445 297 F N 2.811 122.755 119.950 -0.009 0.000 2.551 297 F HA 0.621 5.147 4.527 -0.002 0.000 0.316 297 F C 0.044 175.805 175.800 -0.064 0.000 1.089 297 F CA -0.530 57.458 58.000 -0.020 0.000 0.915 297 F CB 1.962 40.964 39.000 0.003 0.000 1.186 297 F HN 0.313 nan 8.300 nan 0.000 0.456 298 Q N 3.502 123.368 119.800 0.111 0.000 2.304 298 Q HA 0.631 4.971 4.340 -0.001 0.000 0.270 298 Q C -1.820 174.201 176.000 0.035 0.000 1.035 298 Q CA -0.724 55.107 55.803 0.046 0.000 0.781 298 Q CB 2.319 31.076 28.738 0.033 0.000 1.261 298 Q HN 0.688 nan 8.270 nan 0.000 0.444 299 V N 1.783 121.689 119.914 -0.013 0.000 2.735 299 V HA 0.552 4.672 4.120 -0.001 0.000 0.310 299 V C 0.526 176.587 176.094 -0.055 0.000 1.061 299 V CA -0.830 61.439 62.300 -0.052 0.000 0.913 299 V CB 1.857 33.599 31.823 -0.134 0.000 1.005 299 V HN 0.705 nan 8.190 nan 0.000 0.428 300 N N 2.640 121.318 118.700 -0.037 0.000 2.381 300 N HA -0.033 4.707 4.740 -0.001 0.000 0.182 300 N C 0.193 175.679 175.510 -0.040 0.000 1.025 300 N CA 1.476 54.513 53.050 -0.023 0.000 0.888 300 N CB -0.369 38.114 38.487 -0.008 0.000 0.965 300 N HN 1.030 nan 8.380 nan 0.000 0.438 301 N N -2.263 116.388 118.700 -0.082 0.000 3.116 301 N HA 0.157 4.897 4.740 -0.001 0.000 0.244 301 N C -0.287 175.136 175.510 -0.145 0.000 1.485 301 N CA -0.711 52.301 53.050 -0.063 0.000 0.884 301 N CB -0.115 38.389 38.487 0.029 0.000 1.415 301 N HN -0.310 nan 8.380 nan 0.000 0.524 302 F N 0.096 120.030 119.950 -0.027 0.000 2.293 302 F HA 0.078 4.604 4.527 -0.002 0.000 0.300 302 F C 1.879 177.648 175.800 -0.052 0.000 1.086 302 F CA 0.977 58.949 58.000 -0.047 0.000 1.375 302 F CB -0.117 38.876 39.000 -0.012 0.000 1.045 302 F HN 0.591 nan 8.300 nan 0.000 0.516 303 E N -0.141 120.129 120.200 0.117 0.000 2.268 303 E HA -0.126 4.223 4.350 -0.001 0.000 0.195 303 E C 2.103 178.713 176.600 0.016 0.000 0.995 303 E CA 0.805 57.241 56.400 0.061 0.000 0.836 303 E CB -0.214 29.506 29.700 0.033 0.000 0.763 303 E HN 0.368 nan 8.360 nan 0.000 0.491 304 A N 0.610 123.415 122.820 -0.024 0.000 2.251 304 A HA 0.073 4.392 4.320 -0.001 0.000 0.209 304 A C 1.931 179.457 177.584 -0.096 0.000 1.187 304 A CA -0.018 51.992 52.037 -0.046 0.000 0.823 304 A CB -0.216 18.756 19.000 -0.048 0.000 0.846 304 A HN 0.123 nan 8.150 nan 0.000 0.486 305 L N 0.251 121.369 121.223 -0.175 0.000 2.042 305 L HA -0.274 4.065 4.340 -0.001 0.000 0.210 305 L C 2.681 179.464 176.870 -0.144 0.000 1.076 305 L CA 2.078 56.683 54.840 -0.392 0.000 0.749 305 L CB -0.365 41.285 42.059 -0.682 0.000 0.893 305 L HN 0.610 nan 8.230 nan 0.000 0.432 306 K N -0.354 120.076 120.400 0.051 0.000 2.281 306 K HA -0.176 4.143 4.320 -0.001 0.000 0.203 306 K C 1.734 178.390 176.600 0.093 0.000 1.046 306 K CA 1.769 58.149 56.287 0.155 0.000 0.938 306 K CB -0.812 31.753 32.500 0.107 0.000 0.737 306 K HN 0.395 nan 8.250 nan 0.000 0.458 307 T N 0.082 114.660 114.554 0.041 0.000 3.007 307 T HA -0.039 4.311 4.350 -0.001 0.000 0.270 307 T C 1.771 176.501 174.700 0.050 0.000 1.107 307 T CA 0.824 62.944 62.100 0.035 0.000 1.118 307 T CB -0.585 68.294 68.868 0.019 0.000 0.889 307 T HN 0.568 nan 8.240 nan 0.000 0.506 308 I N -2.464 118.139 120.570 0.055 0.000 3.976 308 I HA 0.352 4.522 4.170 -0.001 0.000 0.337 308 I C 1.977 178.111 176.117 0.028 0.000 1.359 308 I CA -0.596 60.737 61.300 0.055 0.000 1.098 308 I CB -0.205 37.800 38.000 0.009 0.000 1.027 308 I HN 0.020 nan 8.210 nan 0.000 0.394 309 Q N 1.746 121.602 119.800 0.094 0.000 2.061 309 Q HA -0.223 4.117 4.340 -0.001 0.000 0.204 309 Q C 1.842 177.800 176.000 -0.069 0.000 0.984 309 Q CA 2.385 58.202 55.803 0.024 0.000 0.846 309 Q CB -0.258 28.491 28.738 0.018 0.000 0.902 309 Q HN 0.646 nan 8.270 nan 0.000 0.421 310 N N 0.370 119.045 118.700 -0.042 0.000 2.142 310 N HA -0.182 4.557 4.740 -0.001 0.000 0.186 310 N C 1.643 177.121 175.510 -0.053 0.000 1.023 310 N CA 1.418 54.428 53.050 -0.067 0.000 0.852 310 N CB 0.104 38.569 38.487 -0.035 0.000 0.998 310 N HN 0.210 nan 8.380 nan 0.000 0.424 311 Q N -0.531 119.283 119.800 0.024 0.000 2.084 311 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 311 Q C 1.917 177.995 176.000 0.130 0.000 0.978 311 Q CA 1.199 57.079 55.803 0.128 0.000 0.844 311 Q CB -0.212 28.712 28.738 0.310 0.000 0.898 311 Q HN 0.358 nan 8.270 nan 0.000 0.426 312 L N 1.015 122.194 121.223 -0.073 0.000 2.046 312 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 312 L C 2.375 179.124 176.870 -0.202 0.000 1.077 312 L CA 1.747 56.438 54.840 -0.248 0.000 0.747 312 L CB -0.404 41.374 42.059 -0.468 0.000 0.896 312 L HN 0.053 nan 8.230 nan 0.000 0.432 313 R N -0.791 119.574 120.500 -0.224 0.000 2.081 313 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 313 R C 2.043 178.121 176.300 -0.370 0.000 1.131 313 R CA 1.423 57.301 56.100 -0.369 0.000 0.960 313 R CB -0.118 29.888 30.300 -0.490 0.000 0.856 313 R HN 0.365 nan 8.270 nan 0.000 0.436 314 E N 1.045 121.118 120.200 -0.212 0.000 2.077 314 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 314 E C 1.885 178.500 176.600 0.025 0.000 0.989 314 E CA 1.377 57.726 56.400 -0.086 0.000 0.800 314 E CB -0.123 29.558 29.700 -0.032 0.000 0.746 314 E HN 0.428 nan 8.360 nan 0.000 0.452 315 K N 0.370 120.793 120.400 0.039 0.000 2.025 315 K HA -0.021 4.298 4.320 -0.001 0.000 0.207 315 K C 2.379 179.036 176.600 0.094 0.000 1.049 315 K CA 0.933 57.276 56.287 0.094 0.000 0.933 315 K CB -0.187 32.434 32.500 0.202 0.000 0.714 315 K HN 0.104 nan 8.250 nan 0.000 0.438 316 I N 0.211 120.769 120.570 -0.021 0.000 2.315 316 I HA -0.229 3.941 4.170 -0.001 0.000 0.248 316 I C 1.750 177.981 176.117 0.190 0.000 1.117 316 I CA 0.999 62.309 61.300 0.017 0.000 1.404 316 I CB -0.144 37.821 38.000 -0.059 0.000 1.071 316 I HN 0.026 nan 8.210 nan 0.000 0.419 317 F N 0.895 120.806 119.950 -0.064 0.000 2.604 317 F HA -0.008 4.519 4.527 0.000 0.000 0.298 317 F C 2.357 178.126 175.800 -0.050 0.000 1.131 317 F CA 0.576 58.546 58.000 -0.049 0.000 1.457 317 F CB -0.750 38.237 39.000 -0.022 0.000 1.095 317 F HN -0.005 nan 8.300 nan 0.000 0.574 318 A N -0.412 122.488 122.820 0.134 0.000 2.218 318 A HA 0.157 4.477 4.320 -0.001 0.000 0.209 318 A C 1.134 178.712 177.584 -0.010 0.000 1.168 318 A CA -0.160 51.912 52.037 0.059 0.000 0.804 318 A CB -0.797 18.239 19.000 0.061 0.000 0.834 318 A HN 0.152 nan 8.150 nan 0.000 0.482 319 I N 0.608 121.132 120.570 -0.076 0.000 2.662 319 I HA 0.190 4.360 4.170 -0.001 0.000 0.285 319 I C 1.568 177.491 176.117 -0.323 0.000 1.161 319 I CA 1.235 62.395 61.300 -0.234 0.000 1.415 319 I CB 0.179 37.921 38.000 -0.430 0.000 1.385 319 I HN 0.457 nan 8.210 nan 0.000 0.552 320 G N 4.468 113.189 108.800 -0.131 0.000 2.162 320 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.260 320 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.260 320 G C 0.486 175.419 174.900 0.055 0.000 0.976 320 G CA 0.414 45.556 45.100 0.070 0.000 0.655 320 G HN 0.697 nan 8.290 nan 0.000 0.533 321 S N 1.088 116.793 115.700 0.009 0.000 2.606 321 S HA 0.503 4.972 4.470 -0.001 0.000 0.156 321 S C -2.408 172.205 174.600 0.023 0.000 1.308 321 S CA -0.111 58.102 58.200 0.022 0.000 1.228 321 S CB 0.979 64.188 63.200 0.015 0.000 1.568 321 S HN 0.304 nan 8.310 nan 0.000 0.397 322 P HA 0.246 nan 4.420 nan 0.000 0.264 322 P C 1.178 178.491 177.300 0.022 0.000 1.193 322 P CA 1.395 64.508 63.100 0.022 0.000 0.763 322 P CB 0.559 32.272 31.700 0.020 0.000 0.810 323 G N 3.550 112.363 108.800 0.022 0.000 2.302 323 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.263 323 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.263 323 G C 0.576 175.492 174.900 0.027 0.000 0.995 323 G CA 0.206 45.319 45.100 0.021 0.000 0.622 323 G HN 0.646 nan 8.290 nan 0.000 0.538 324 I N 0.000 120.588 120.570 0.030 0.000 2.984 324 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 324 I CA 0.000 61.320 61.300 0.034 0.000 1.566 324 I CB 0.000 38.029 38.000 0.048 0.000 1.214 324 I HN 0.000 nan 8.210 nan 0.000 0.494