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 2qf5_1_A DATA FIRST_RESID 110 DATA SEQUENCE ATKTLAADVI MRSPVSWKQE LTLDAGRSKG ASENMLAIAN GGLIGSVSKV DATA SEQUENCE EENSTIVNLL TNTENADKIS VKIQHGSTTI YGIIIGYDKE NDVLKISQLN DATA SEQUENCE SNSDISAGDK VTTGGLGNFN VADIPVGEVV ATTHSXXXXX REVTVKLSAD DATA SEQUENCE THNVDVIELV GNS 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 110 A HA 0.000 nan 4.320 nan 0.000 0.244 110 A C 0.000 177.593 177.584 0.015 0.000 1.274 110 A CA 0.000 52.045 52.037 0.013 0.000 0.836 110 A CB 0.000 19.009 19.000 0.015 0.000 0.831 111 T N 2.113 116.676 114.554 0.015 0.000 2.921 111 T HA 0.516 4.870 4.350 0.006 0.000 0.297 111 T C -1.289 173.420 174.700 0.015 0.000 1.013 111 T CA -0.535 61.575 62.100 0.017 0.000 0.990 111 T CB 1.437 70.316 68.868 0.019 0.000 1.023 111 T HN 0.532 nan 8.240 nan 0.000 0.447 112 K N 1.368 121.779 120.400 0.018 0.000 2.235 112 K HA 0.730 5.054 4.320 0.006 0.000 0.266 112 K C -0.458 176.154 176.600 0.019 0.000 0.980 112 K CA -0.751 55.546 56.287 0.016 0.000 0.849 112 K CB 1.249 33.758 32.500 0.015 0.000 1.098 112 K HN 0.605 nan 8.250 nan 0.000 0.445 113 T N 0.795 115.358 114.554 0.015 0.000 2.924 113 T HA 0.676 5.030 4.350 0.006 0.000 0.291 113 T C -0.635 174.072 174.700 0.013 0.000 1.045 113 T CA -0.978 61.131 62.100 0.015 0.000 1.015 113 T CB 1.468 70.344 68.868 0.013 0.000 1.103 113 T HN 0.672 nan 8.240 nan 0.000 0.496 114 L N 0.934 122.164 121.223 0.012 0.000 2.565 114 L HA 0.699 5.043 4.340 0.006 0.000 0.261 114 L C -1.237 175.638 176.870 0.008 0.000 0.932 114 L CA -0.888 53.959 54.840 0.010 0.000 0.878 114 L CB 1.804 43.870 42.059 0.013 0.000 1.333 114 L HN 1.134 nan 8.230 nan 0.000 0.409 115 A N 3.414 126.237 122.820 0.005 0.000 2.324 115 A HA 0.986 5.310 4.320 0.006 0.000 0.330 115 A C -0.710 176.876 177.584 0.002 0.000 1.165 115 A CA 0.172 52.211 52.037 0.003 0.000 0.813 115 A CB 1.617 20.618 19.000 0.002 0.000 1.197 115 A HN 0.992 nan 8.150 nan 0.000 0.484 116 A N 1.697 124.517 122.820 0.000 0.000 2.587 116 A HA 0.702 5.026 4.320 0.006 0.000 0.293 116 A C -1.517 176.064 177.584 -0.004 0.000 1.087 116 A CA -0.716 51.321 52.037 -0.001 0.000 0.692 116 A CB 1.163 20.164 19.000 0.001 0.000 1.291 116 A HN 0.695 nan 8.150 nan 0.000 0.407 117 D N 0.594 120.991 120.400 -0.005 0.000 2.181 117 D HA 0.444 5.087 4.640 0.006 0.000 0.248 117 D C -0.209 176.085 176.300 -0.010 0.000 1.020 117 D CA -0.118 53.878 54.000 -0.007 0.000 0.891 117 D CB 1.939 42.735 40.800 -0.007 0.000 1.187 117 D HN 0.204 nan 8.370 nan 0.000 0.443 118 V N 2.671 122.577 119.914 -0.013 0.000 2.508 118 V HA 0.071 4.195 4.120 0.006 0.000 0.281 118 V C 1.464 177.547 176.094 -0.018 0.000 1.041 118 V CA 0.125 62.415 62.300 -0.018 0.000 1.016 118 V CB 0.563 32.373 31.823 -0.022 0.000 0.984 118 V HN 0.485 nan 8.190 nan 0.000 0.478 119 I N 1.513 122.071 120.570 -0.019 0.000 4.227 119 I HA 0.498 4.672 4.170 0.006 0.000 0.334 119 I C 0.343 176.445 176.117 -0.026 0.000 1.341 119 I CA 0.355 61.644 61.300 -0.019 0.000 1.123 119 I CB 0.464 38.455 38.000 -0.015 0.000 1.097 119 I HN 0.529 nan 8.210 nan 0.000 0.399 120 M N 1.315 120.897 119.600 -0.031 0.000 2.471 120 M HA 0.518 5.002 4.480 0.006 0.000 0.284 120 M C -1.565 174.706 176.300 -0.049 0.000 1.203 120 M CA -0.416 54.858 55.300 -0.042 0.000 0.915 120 M CB 3.233 35.808 32.600 -0.042 0.000 1.734 120 M HN 0.032 nan 8.290 nan 0.000 0.485 121 R N 0.616 121.077 120.500 -0.065 0.000 2.832 121 R HA 0.637 4.981 4.340 0.006 0.000 0.271 121 R C -0.347 175.891 176.300 -0.104 0.000 0.996 121 R CA -0.810 55.247 56.100 -0.073 0.000 0.977 121 R CB 2.064 32.321 30.300 -0.072 0.000 1.168 121 R HN 0.782 nan 8.270 nan 0.000 0.482 122 S N 1.397 117.040 115.700 -0.094 0.000 2.593 122 S HA 0.275 4.749 4.470 0.006 0.000 0.269 122 S C -2.173 172.277 174.600 -0.250 0.000 1.334 122 S CA -1.176 56.944 58.200 -0.132 0.000 1.015 122 S CB 0.304 63.494 63.200 -0.017 0.000 0.912 122 S HN 0.308 nan 8.310 nan 0.000 0.541 123 P HA 0.170 nan 4.420 nan 0.000 0.268 123 P C -0.620 176.456 177.300 -0.374 0.000 1.205 123 P CA -0.560 62.136 63.100 -0.673 0.000 0.771 123 P CB 0.170 30.950 31.700 -1.533 0.000 0.858 124 V N 3.221 123.018 119.914 -0.195 0.000 2.644 124 V HA -0.113 4.011 4.120 0.006 0.000 0.303 124 V C 1.046 177.199 176.094 0.099 0.000 1.058 124 V CA 1.702 63.979 62.300 -0.038 0.000 1.228 124 V CB -0.944 30.867 31.823 -0.020 0.000 0.861 124 V HN 0.884 nan 8.190 nan 0.000 0.484 125 S N 1.087 116.873 115.700 0.143 0.000 2.372 125 S HA -0.138 4.336 4.470 0.006 0.000 0.257 125 S C 0.162 174.955 174.600 0.322 0.000 1.282 125 S CA 0.998 59.322 58.200 0.207 0.000 1.305 125 S CB -1.094 62.222 63.200 0.194 0.000 1.614 125 S HN 0.713 nan 8.310 nan 0.000 0.631 126 W N 2.278 123.572 121.300 -0.010 0.000 1.916 126 W HA 0.653 5.316 4.660 0.005 0.000 0.403 126 W C 0.880 177.390 176.519 -0.014 0.000 1.711 126 W CA -1.215 56.124 57.345 -0.010 0.000 1.879 126 W CB -0.081 29.373 29.460 -0.010 0.000 1.359 126 W HN 0.080 nan 8.180 nan 0.000 0.718 127 K N 1.332 121.868 120.400 0.227 0.000 2.491 127 K HA -0.113 4.211 4.320 0.006 0.000 0.279 127 K C -0.055 176.608 176.600 0.105 0.000 1.026 127 K CA 0.280 56.639 56.287 0.120 0.000 1.070 127 K CB 0.192 32.746 32.500 0.091 0.000 0.887 127 K HN 0.286 nan 8.250 nan 0.000 0.481 128 Q N 4.003 123.831 119.800 0.046 0.000 2.301 128 Q HA 0.004 4.348 4.340 0.006 0.000 0.262 128 Q C -1.082 174.909 176.000 -0.014 0.000 1.168 128 Q CA 0.592 56.395 55.803 0.000 0.000 0.908 128 Q CB 0.110 28.823 28.738 -0.042 0.000 1.348 128 Q HN 0.619 nan 8.270 nan 0.000 0.441 129 E N 3.039 123.233 120.200 -0.009 0.000 2.390 129 E HA 0.518 4.872 4.350 0.006 0.000 0.277 129 E C -1.307 175.278 176.600 -0.025 0.000 0.939 129 E CA -0.914 55.477 56.400 -0.015 0.000 0.769 129 E CB 1.057 30.764 29.700 0.012 0.000 1.251 129 E HN 0.353 nan 8.360 nan 0.000 0.450 130 L N 1.126 122.331 121.223 -0.029 0.000 2.330 130 L HA 0.548 4.892 4.340 0.006 0.000 0.271 130 L C -0.433 176.426 176.870 -0.019 0.000 1.013 130 L CA -0.891 53.930 54.840 -0.031 0.000 0.816 130 L CB 2.322 44.359 42.059 -0.037 0.000 1.287 130 L HN 0.650 nan 8.230 nan 0.000 0.435 131 T N 3.161 117.704 114.554 -0.019 0.000 2.797 131 T HA 0.612 4.966 4.350 0.006 0.000 0.279 131 T C -0.285 174.408 174.700 -0.012 0.000 0.991 131 T CA -0.437 61.656 62.100 -0.011 0.000 0.979 131 T CB 1.320 70.181 68.868 -0.012 0.000 0.943 131 T HN 0.251 nan 8.240 nan 0.000 0.444 132 L N 2.659 123.879 121.223 -0.006 0.000 2.330 132 L HA 0.446 4.790 4.340 0.006 0.000 0.271 132 L C 0.661 177.530 176.870 -0.002 0.000 1.013 132 L CA -1.032 53.805 54.840 -0.005 0.000 0.816 132 L CB 1.554 43.611 42.059 -0.002 0.000 1.287 132 L HN 0.687 nan 8.230 nan 0.000 0.435 133 D N 0.672 121.071 120.400 -0.003 0.000 2.413 133 D HA 0.212 4.856 4.640 0.006 0.000 0.237 133 D C -0.136 176.165 176.300 0.001 0.000 1.171 133 D CA -0.081 53.918 54.000 -0.001 0.000 0.839 133 D CB 0.333 41.131 40.800 -0.003 0.000 0.950 133 D HN 0.412 nan 8.370 nan 0.000 0.499 134 A N -0.790 122.032 122.820 0.003 0.000 2.422 134 A HA 0.755 5.079 4.320 0.006 0.000 0.302 134 A C 0.097 177.687 177.584 0.009 0.000 1.041 134 A CA -0.344 51.696 52.037 0.006 0.000 0.708 134 A CB 1.933 20.937 19.000 0.006 0.000 1.257 134 A HN 0.264 nan 8.150 nan 0.000 0.414 135 G N -0.042 108.763 108.800 0.009 0.000 3.259 135 G HA2 0.422 4.385 3.960 0.006 0.000 0.178 135 G HA3 0.422 4.385 3.960 0.006 0.000 0.178 135 G C 0.613 175.520 174.900 0.012 0.000 1.129 135 G CA -0.161 44.946 45.100 0.012 0.000 0.816 135 G HN 0.701 nan 8.290 nan 0.000 0.634 136 R N -0.135 120.371 120.500 0.011 0.000 2.189 136 R HA -0.056 4.288 4.340 0.006 0.000 0.223 136 R C 2.555 178.860 176.300 0.008 0.000 1.092 136 R CA 1.721 57.827 56.100 0.010 0.000 0.989 136 R CB -0.139 30.166 30.300 0.009 0.000 0.876 136 R HN 0.452 nan 8.270 nan 0.000 0.457 137 S N -0.400 115.304 115.700 0.007 0.000 2.489 137 S HA -0.007 4.467 4.470 0.006 0.000 0.228 137 S C 1.238 175.841 174.600 0.005 0.000 0.995 137 S CA 0.587 58.790 58.200 0.006 0.000 0.934 137 S CB 0.223 63.426 63.200 0.005 0.000 0.771 137 S HN 0.251 nan 8.310 nan 0.000 0.522 138 K N 0.353 120.757 120.400 0.007 0.000 2.469 138 K HA 0.363 4.687 4.320 0.006 0.000 0.204 138 K C 0.703 177.308 176.600 0.008 0.000 1.047 138 K CA 0.285 56.575 56.287 0.007 0.000 1.072 138 K CB 0.882 33.386 32.500 0.006 0.000 0.863 138 K HN 0.423 nan 8.250 nan 0.000 0.530 139 G N 1.295 110.100 108.800 0.009 0.000 2.134 139 G HA2 -0.248 3.716 3.960 0.006 0.000 0.209 139 G HA3 -0.248 3.716 3.960 0.006 0.000 0.209 139 G C 0.119 175.027 174.900 0.014 0.000 0.993 139 G CA -0.060 45.046 45.100 0.010 0.000 0.669 139 G HN 0.390 nan 8.290 nan 0.000 0.519 140 A N -0.058 122.771 122.820 0.016 0.000 2.425 140 A HA 0.773 5.097 4.320 0.006 0.000 0.249 140 A C 0.665 178.263 177.584 0.023 0.000 1.084 140 A CA 1.043 53.093 52.037 0.022 0.000 0.781 140 A CB 0.579 19.593 19.000 0.023 0.000 1.019 140 A HN 1.297 nan 8.150 nan 0.000 0.490 141 S N 0.365 116.084 115.700 0.031 0.000 2.570 141 S HA 0.397 4.871 4.470 0.006 0.000 0.286 141 S C 0.501 175.127 174.600 0.042 0.000 1.099 141 S CA -0.655 57.561 58.200 0.026 0.000 0.913 141 S CB 1.637 64.847 63.200 0.016 0.000 1.085 141 S HN 0.755 nan 8.310 nan 0.000 0.480 142 E N 1.477 121.693 120.200 0.026 0.000 2.478 142 E HA -0.132 4.222 4.350 0.006 0.000 0.198 142 E C 0.515 177.121 176.600 0.010 0.000 1.046 142 E CA 0.651 57.074 56.400 0.039 0.000 0.870 142 E CB -0.534 29.171 29.700 0.008 0.000 0.818 142 E HN 0.651 nan 8.360 nan 0.000 0.527 143 N N 0.701 119.383 118.700 -0.030 0.000 2.322 143 N HA 0.012 4.756 4.740 0.006 0.000 0.194 143 N C 0.410 176.000 175.510 0.134 0.000 1.126 143 N CA -0.027 52.951 53.050 -0.121 0.000 0.845 143 N CB -0.158 38.252 38.487 -0.128 0.000 0.976 143 N HN 0.077 nan 8.380 nan 0.000 0.475 144 M N 0.638 120.370 119.600 0.220 0.000 2.274 144 M HA 0.315 4.799 4.480 0.006 0.000 0.344 144 M C -0.091 176.367 176.300 0.265 0.000 1.161 144 M CA -0.436 54.989 55.300 0.209 0.000 1.126 144 M CB 1.514 34.182 32.600 0.114 0.000 1.522 144 M HN -0.042 nan 8.290 nan 0.000 0.461 145 L N 1.297 122.610 121.223 0.150 0.000 2.352 145 L HA 0.752 5.096 4.340 0.006 0.000 0.269 145 L C -0.167 176.706 176.870 0.004 0.000 1.034 145 L CA -0.902 53.958 54.840 0.033 0.000 0.806 145 L CB 1.738 43.815 42.059 0.030 0.000 1.244 145 L HN 0.734 nan 8.230 nan 0.000 0.447 146 A N 3.065 125.862 122.820 -0.039 0.000 2.287 146 A HA 0.747 5.071 4.320 0.006 0.000 0.317 146 A C -0.751 176.814 177.584 -0.033 0.000 1.220 146 A CA -0.404 51.614 52.037 -0.032 0.000 0.835 146 A CB 0.522 19.494 19.000 -0.047 0.000 1.180 146 A HN 0.585 nan 8.150 nan 0.000 0.500 147 I N 1.842 122.401 120.570 -0.019 0.000 2.441 147 I HA 0.696 4.869 4.170 0.006 0.000 0.295 147 I C 0.305 176.412 176.117 -0.016 0.000 0.994 147 I CA -0.206 61.084 61.300 -0.016 0.000 1.144 147 I CB 2.042 40.038 38.000 -0.007 0.000 1.314 147 I HN 0.777 nan 8.210 nan 0.000 0.445 148 A N 3.920 126.729 122.820 -0.017 0.000 2.594 148 A HA 0.557 4.880 4.320 0.006 0.000 0.296 148 A C -0.348 177.230 177.584 -0.009 0.000 1.061 148 A CA -0.650 51.379 52.037 -0.014 0.000 0.689 148 A CB 1.053 20.041 19.000 -0.020 0.000 1.280 148 A HN 0.708 nan 8.150 nan 0.000 0.406 149 N N 0.081 118.780 118.700 -0.003 0.000 2.721 149 N HA -0.173 4.571 4.740 0.006 0.000 0.249 149 N C 0.961 176.475 175.510 0.005 0.000 1.072 149 N CA 3.051 56.103 53.050 0.004 0.000 0.710 149 N CB -1.112 37.380 38.487 0.009 0.000 0.993 149 N HN 2.398 nan 8.380 nan 0.000 0.547 150 G N -3.485 105.316 108.800 0.002 0.000 2.201 150 G HA2 0.204 4.168 3.960 0.006 0.000 0.212 150 G HA3 0.204 4.168 3.960 0.006 0.000 0.212 150 G C 0.455 175.355 174.900 0.001 0.000 0.994 150 G CA 0.446 45.548 45.100 0.003 0.000 0.644 150 G HN 1.380 nan 8.290 nan 0.000 0.508 151 G N -1.199 107.599 108.800 -0.003 0.000 2.335 151 G HA2 0.558 4.522 3.960 0.006 0.000 0.291 151 G HA3 0.558 4.522 3.960 0.006 0.000 0.291 151 G C -1.176 173.715 174.900 -0.015 0.000 1.261 151 G CA -0.071 45.025 45.100 -0.006 0.000 0.871 151 G HN 1.263 nan 8.290 nan 0.000 0.491 152 L N 1.258 122.470 121.223 -0.019 0.000 2.513 152 L HA 0.431 4.775 4.340 0.006 0.000 0.272 152 L C 1.434 178.275 176.870 -0.048 0.000 1.187 152 L CA 0.735 55.554 54.840 -0.034 0.000 0.895 152 L CB 0.302 42.339 42.059 -0.036 0.000 1.147 152 L HN 0.602 nan 8.230 nan 0.000 0.483 153 I N 1.483 122.015 120.570 -0.062 0.000 4.323 153 I HA 0.669 4.843 4.170 0.006 0.000 0.328 153 I C 0.721 176.774 176.117 -0.108 0.000 1.310 153 I CA 0.377 61.628 61.300 -0.081 0.000 1.186 153 I CB 0.277 38.235 38.000 -0.069 0.000 1.130 153 I HN 0.613 nan 8.210 nan 0.000 0.411 154 G N 0.908 109.640 108.800 -0.114 0.000 2.340 154 G HA2 0.503 4.467 3.960 0.006 0.000 0.299 154 G HA3 0.503 4.467 3.960 0.006 0.000 0.299 154 G C -1.597 173.182 174.900 -0.202 0.000 1.291 154 G CA 0.014 45.025 45.100 -0.148 0.000 0.841 154 G HN 0.336 nan 8.290 nan 0.000 0.500 155 S N -1.192 114.346 115.700 -0.270 0.000 2.548 155 S HA 0.706 5.180 4.470 0.006 0.000 0.286 155 S C -0.386 174.104 174.600 -0.184 0.000 1.098 155 S CA -0.731 57.218 58.200 -0.418 0.000 0.930 155 S CB 1.787 64.351 63.200 -1.060 0.000 1.070 155 S HN 1.130 nan 8.310 nan 0.000 0.480 156 V N 3.227 123.134 119.914 -0.012 0.000 2.599 156 V HA 0.149 4.273 4.120 0.006 0.000 0.300 156 V C 1.432 177.620 176.094 0.157 0.000 1.034 156 V CA 0.870 63.228 62.300 0.098 0.000 1.115 156 V CB 0.638 32.557 31.823 0.160 0.000 0.934 156 V HN 1.169 nan 8.190 nan 0.000 0.485 157 S N 2.936 118.693 115.700 0.095 0.000 2.539 157 S HA 0.290 4.764 4.470 0.006 0.000 0.226 157 S C 0.401 175.051 174.600 0.084 0.000 1.054 157 S CA -0.250 58.012 58.200 0.102 0.000 0.910 157 S CB 0.421 63.657 63.200 0.060 0.000 0.818 157 S HN 0.642 nan 8.310 nan 0.000 0.490 158 K N 0.779 121.218 120.400 0.065 0.000 2.525 158 K HA 0.599 4.923 4.320 0.006 0.000 0.254 158 K C -2.144 174.482 176.600 0.043 0.000 0.934 158 K CA -0.531 55.786 56.287 0.050 0.000 0.802 158 K CB 2.572 35.096 32.500 0.040 0.000 1.295 158 K HN 0.044 nan 8.250 nan 0.000 0.433 159 V N 3.013 122.948 119.914 0.036 0.000 2.459 159 V HA 0.375 4.498 4.120 0.006 0.000 0.295 159 V C -0.381 175.726 176.094 0.022 0.000 1.029 159 V CA -0.701 61.617 62.300 0.029 0.000 0.874 159 V CB 1.631 33.471 31.823 0.028 0.000 0.985 159 V HN 0.803 nan 8.190 nan 0.000 0.438 160 E N 1.823 122.034 120.200 0.019 0.000 2.405 160 E HA 0.393 4.746 4.350 0.006 0.000 0.249 160 E C 0.811 177.418 176.600 0.012 0.000 1.028 160 E CA -0.574 55.835 56.400 0.015 0.000 0.897 160 E CB 1.017 30.725 29.700 0.014 0.000 1.262 160 E HN 0.695 nan 8.360 nan 0.000 0.442 161 E N 0.058 120.264 120.200 0.010 0.000 2.072 161 E HA -0.097 4.257 4.350 0.006 0.000 0.191 161 E C 0.430 177.034 176.600 0.008 0.000 0.985 161 E CA 1.647 58.051 56.400 0.008 0.000 0.801 161 E CB 0.152 29.856 29.700 0.007 0.000 0.750 161 E HN 0.333 nan 8.360 nan 0.000 0.452 162 N N -0.819 117.886 118.700 0.007 0.000 2.159 162 N HA 0.123 4.867 4.740 0.006 0.000 0.217 162 N C -0.926 174.587 175.510 0.006 0.000 1.223 162 N CA 0.578 53.632 53.050 0.006 0.000 0.896 162 N CB 1.216 39.706 38.487 0.004 0.000 1.064 162 N HN 0.125 nan 8.380 nan 0.000 0.518 163 S N -1.150 114.555 115.700 0.008 0.000 2.638 163 S HA 0.698 5.172 4.470 0.006 0.000 0.274 163 S C -0.679 173.928 174.600 0.012 0.000 1.157 163 S CA -0.542 57.663 58.200 0.008 0.000 0.826 163 S CB 2.714 65.917 63.200 0.006 0.000 1.139 163 S HN -0.123 nan 8.310 nan 0.000 0.474 164 T N 1.567 116.128 114.554 0.012 0.000 2.912 164 T HA 0.545 4.899 4.350 0.006 0.000 0.299 164 T C -1.000 173.709 174.700 0.015 0.000 1.052 164 T CA -0.610 61.501 62.100 0.017 0.000 0.996 164 T CB 0.985 69.865 68.868 0.020 0.000 1.070 164 T HN 0.591 nan 8.240 nan 0.000 0.465 165 I N 2.950 123.533 120.570 0.021 0.000 2.359 165 I HA 0.453 4.627 4.170 0.006 0.000 0.294 165 I C -0.137 175.989 176.117 0.015 0.000 0.987 165 I CA -0.799 60.511 61.300 0.017 0.000 1.225 165 I CB 1.339 39.354 38.000 0.026 0.000 1.366 165 I HN 0.308 nan 8.210 nan 0.000 0.466 166 V N 6.729 126.642 119.914 -0.003 0.000 2.417 166 V HA 0.299 4.423 4.120 0.006 0.000 0.291 166 V C 0.425 176.498 176.094 -0.035 0.000 1.024 166 V CA -0.847 61.440 62.300 -0.021 0.000 0.861 166 V CB 1.834 33.638 31.823 -0.032 0.000 0.985 166 V HN 0.712 nan 8.190 nan 0.000 0.436 167 N N 4.847 123.515 118.700 -0.052 0.000 2.444 167 N HA 0.363 5.107 4.740 0.006 0.000 0.271 167 N C -0.811 174.642 175.510 -0.095 0.000 1.069 167 N CA -0.482 52.531 53.050 -0.060 0.000 0.965 167 N CB 0.914 39.366 38.487 -0.059 0.000 1.092 167 N HN 0.557 nan 8.380 nan 0.000 0.476 168 L N 3.930 125.099 121.223 -0.091 0.000 2.395 168 L HA 0.180 4.524 4.340 0.006 0.000 0.269 168 L C 1.852 178.633 176.870 -0.148 0.000 1.133 168 L CA -0.524 54.242 54.840 -0.123 0.000 0.812 168 L CB 1.262 43.244 42.059 -0.129 0.000 1.125 168 L HN 0.532 nan 8.230 nan 0.000 0.452 169 L N 1.170 122.286 121.223 -0.178 0.000 2.456 169 L HA -0.122 4.222 4.340 0.006 0.000 0.224 169 L C 2.035 178.711 176.870 -0.323 0.000 1.148 169 L CA 1.018 55.748 54.840 -0.184 0.000 0.825 169 L CB -0.637 41.333 42.059 -0.147 0.000 0.937 169 L HN 0.859 nan 8.230 nan 0.000 0.450 170 T N -4.865 109.406 114.554 -0.471 0.000 3.129 170 T HA 0.020 4.374 4.350 0.006 0.000 0.251 170 T C 0.674 175.213 174.700 -0.268 0.000 1.117 170 T CA -0.342 61.279 62.100 -0.798 0.000 1.034 170 T CB -0.663 67.782 68.868 -0.705 0.000 0.968 170 T HN 0.227 nan 8.240 nan 0.000 0.526 171 N N 2.055 120.681 118.700 -0.124 0.000 2.454 171 N HA 0.128 4.872 4.740 0.006 0.000 0.260 171 N C 1.098 176.650 175.510 0.070 0.000 1.218 171 N CA 0.136 53.178 53.050 -0.013 0.000 0.904 171 N CB 0.726 39.203 38.487 -0.016 0.000 1.065 171 N HN 0.058 nan 8.380 nan 0.000 0.462 172 T N 1.181 115.788 114.554 0.088 0.000 2.684 172 T HA -0.130 4.224 4.350 0.006 0.000 0.267 172 T C 0.381 175.125 174.700 0.072 0.000 1.036 172 T CA 1.330 63.492 62.100 0.103 0.000 1.148 172 T CB -0.001 68.909 68.868 0.070 0.000 0.863 172 T HN 0.497 nan 8.240 nan 0.000 0.436 173 E N 1.790 122.018 120.200 0.047 0.000 2.191 173 E HA 0.425 4.779 4.350 0.006 0.000 0.274 173 E C -0.602 176.015 176.600 0.029 0.000 0.948 173 E CA -0.510 55.910 56.400 0.034 0.000 0.802 173 E CB 1.194 30.908 29.700 0.023 0.000 1.137 173 E HN 0.092 nan 8.360 nan 0.000 0.397 174 N N 0.814 119.530 118.700 0.027 0.000 2.461 174 N HA 0.309 5.053 4.740 0.006 0.000 0.284 174 N C -0.846 174.680 175.510 0.026 0.000 1.049 174 N CA -0.213 52.849 53.050 0.019 0.000 0.889 174 N CB 1.744 40.238 38.487 0.012 0.000 1.365 174 N HN 0.446 nan 8.380 nan 0.000 0.499 175 A N 2.301 125.140 122.820 0.031 0.000 2.348 175 A HA 0.150 4.474 4.320 0.006 0.000 0.224 175 A C 0.690 178.314 177.584 0.066 0.000 1.227 175 A CA 0.132 52.194 52.037 0.041 0.000 0.885 175 A CB 0.231 19.252 19.000 0.036 0.000 0.933 175 A HN 0.579 nan 8.150 nan 0.000 0.506 176 D N 0.621 121.067 120.400 0.077 0.000 2.349 176 D HA 0.020 4.664 4.640 0.006 0.000 0.224 176 D C -0.087 176.335 176.300 0.203 0.000 1.029 176 D CA 0.343 54.438 54.000 0.159 0.000 0.879 176 D CB -0.100 40.770 40.800 0.116 0.000 0.906 176 D HN 0.407 nan 8.370 nan 0.000 0.528 177 K N 0.464 120.937 120.400 0.122 0.000 3.148 177 K HA -0.188 4.136 4.320 0.006 0.000 0.267 177 K C -0.325 176.374 176.600 0.165 0.000 0.996 177 K CA 0.119 56.478 56.287 0.119 0.000 0.737 177 K CB -1.679 30.882 32.500 0.102 0.000 1.308 177 K HN 0.303 nan 8.250 nan 0.000 0.470 178 I N 1.303 121.954 120.570 0.135 0.000 2.517 178 I HA -0.039 4.134 4.170 0.006 0.000 0.285 178 I C 1.113 177.298 176.117 0.112 0.000 1.106 178 I CA 0.029 61.411 61.300 0.138 0.000 1.402 178 I CB 1.196 39.189 38.000 -0.011 0.000 1.399 178 I HN 0.181 nan 8.210 nan 0.000 0.535 179 S N 7.125 122.911 115.700 0.144 0.000 2.510 179 S HA 0.409 4.883 4.470 0.006 0.000 0.279 179 S C -0.333 174.328 174.600 0.101 0.000 1.284 179 S CA -0.696 57.587 58.200 0.138 0.000 1.059 179 S CB 0.276 63.578 63.200 0.169 0.000 0.901 179 S HN 0.457 nan 8.310 nan 0.000 0.491 180 V N 2.820 122.777 119.914 0.072 0.000 2.962 180 V HA 0.852 4.976 4.120 0.006 0.000 0.313 180 V C -0.871 175.153 176.094 -0.117 0.000 1.099 180 V CA -1.181 61.113 62.300 -0.010 0.000 0.971 180 V CB 1.683 33.499 31.823 -0.012 0.000 1.028 180 V HN 0.997 nan 8.190 nan 0.000 0.430 181 K N 2.556 122.799 120.400 -0.263 0.000 2.385 181 K HA 0.850 5.174 4.320 0.006 0.000 0.248 181 K C -1.600 174.856 176.600 -0.240 0.000 0.955 181 K CA -0.901 55.102 56.287 -0.474 0.000 0.816 181 K CB 2.838 34.737 32.500 -1.002 0.000 1.250 181 K HN 0.687 nan 8.250 nan 0.000 0.434 182 I N 1.662 122.121 120.570 -0.185 0.000 2.465 182 I HA 0.161 4.335 4.170 0.006 0.000 0.291 182 I C -0.945 175.143 176.117 -0.049 0.000 1.014 182 I CA -0.853 60.399 61.300 -0.080 0.000 1.093 182 I CB 2.175 40.153 38.000 -0.037 0.000 1.267 182 I HN 0.612 nan 8.210 nan 0.000 0.431 183 Q N 5.046 124.835 119.800 -0.019 0.000 2.340 183 Q HA 0.292 4.636 4.340 0.006 0.000 0.259 183 Q C -1.202 174.838 176.000 0.066 0.000 0.964 183 Q CA -0.278 55.531 55.803 0.010 0.000 0.900 183 Q CB 0.685 29.413 28.738 -0.015 0.000 1.228 183 Q HN 0.529 nan 8.270 nan 0.000 0.449 184 H N 3.800 122.862 119.070 -0.014 0.000 2.786 184 H HA 0.506 5.066 4.556 0.006 0.000 0.284 184 H C 0.841 176.169 175.328 0.000 0.000 1.104 184 H CA 0.681 56.726 56.048 -0.005 0.000 1.339 184 H CB 0.235 29.997 29.762 0.000 0.000 1.427 184 H HN 0.846 nan 8.280 nan 0.000 0.497 185 G N 2.649 111.320 108.800 -0.216 0.000 2.686 185 G HA2 -0.453 3.511 3.960 0.006 0.000 0.329 185 G HA3 -0.453 3.511 3.960 0.006 0.000 0.329 185 G C 1.366 176.241 174.900 -0.041 0.000 1.187 185 G CA 0.883 45.897 45.100 -0.143 0.000 0.965 185 G HN 0.583 nan 8.290 nan 0.000 0.549 186 S N 0.309 116.006 115.700 -0.005 0.000 2.503 186 S HA 0.329 4.803 4.470 0.006 0.000 0.215 186 S C 1.047 175.674 174.600 0.046 0.000 1.003 186 S CA 1.408 59.620 58.200 0.020 0.000 0.910 186 S CB -0.050 63.163 63.200 0.021 0.000 0.790 186 S HN 0.812 nan 8.310 nan 0.000 0.514 187 T N 2.226 116.825 114.554 0.076 0.000 2.882 187 T HA 0.422 4.776 4.350 0.006 0.000 0.287 187 T C -0.481 174.270 174.700 0.085 0.000 0.992 187 T CA -0.130 62.025 62.100 0.092 0.000 1.076 187 T CB 1.547 70.486 68.868 0.119 0.000 0.961 187 T HN 0.026 nan 8.240 nan 0.000 0.490 188 T N 3.334 117.940 114.554 0.086 0.000 2.786 188 T HA 0.548 4.901 4.350 0.006 0.000 0.283 188 T C -0.270 174.496 174.700 0.109 0.000 0.992 188 T CA -0.495 61.641 62.100 0.060 0.000 0.954 188 T CB 0.394 69.303 68.868 0.068 0.000 0.934 188 T HN 0.318 nan 8.240 nan 0.000 0.440 189 I N 3.472 124.066 120.570 0.041 0.000 2.354 189 I HA 0.423 4.597 4.170 0.006 0.000 0.292 189 I C -0.669 175.472 176.117 0.039 0.000 0.989 189 I CA -0.675 60.675 61.300 0.084 0.000 1.188 189 I CB 0.788 38.807 38.000 0.032 0.000 1.342 189 I HN 0.523 nan 8.210 nan 0.000 0.457 190 Y N 3.618 123.925 120.300 0.012 0.000 2.419 190 Y HA 0.850 5.410 4.550 0.017 0.000 0.328 190 Y C 0.819 176.724 175.900 0.008 0.000 1.162 190 Y CA -0.424 57.684 58.100 0.013 0.000 1.174 190 Y CB 1.885 40.354 38.460 0.015 0.000 1.228 190 Y HN 0.671 nan 8.280 nan 0.000 0.473 191 G N 0.618 109.513 108.800 0.158 0.000 2.677 191 G HA2 0.603 4.567 3.960 0.006 0.000 0.283 191 G HA3 0.603 4.567 3.960 0.006 0.000 0.283 191 G C -1.685 173.267 174.900 0.088 0.000 1.221 191 G CA -0.645 44.514 45.100 0.098 0.000 0.851 191 G HN 0.727 nan 8.290 nan 0.000 0.504 192 I N -2.066 118.538 120.570 0.057 0.000 2.894 192 I HA 0.678 4.851 4.170 0.006 0.000 0.302 192 I C -0.945 175.194 176.117 0.036 0.000 1.188 192 I CA -1.346 59.987 61.300 0.056 0.000 1.014 192 I CB 2.382 40.419 38.000 0.062 0.000 1.242 192 I HN 0.403 nan 8.210 nan 0.000 0.430 193 I N 4.364 124.953 120.570 0.033 0.000 2.471 193 I HA 0.160 4.334 4.170 0.006 0.000 0.286 193 I C 1.024 177.157 176.117 0.027 0.000 1.079 193 I CA 0.081 61.395 61.300 0.024 0.000 1.398 193 I CB 1.169 39.176 38.000 0.011 0.000 1.403 193 I HN 0.691 nan 8.210 nan 0.000 0.530 194 I N 2.387 122.972 120.570 0.026 0.000 4.187 194 I HA 0.614 4.787 4.170 0.006 0.000 0.326 194 I C 0.783 176.919 176.117 0.031 0.000 1.302 194 I CA -0.037 61.278 61.300 0.025 0.000 1.196 194 I CB 0.455 38.465 38.000 0.016 0.000 1.095 194 I HN 0.618 nan 8.210 nan 0.000 0.411 195 G N 0.150 108.978 108.800 0.046 0.000 2.335 195 G HA2 0.325 4.289 3.960 0.006 0.000 0.291 195 G HA3 0.325 4.289 3.960 0.006 0.000 0.291 195 G C -2.430 172.555 174.900 0.141 0.000 1.261 195 G CA -0.537 44.608 45.100 0.074 0.000 0.871 195 G HN 0.090 nan 8.290 nan 0.000 0.491 196 Y N 0.267 120.558 120.300 -0.014 0.000 2.534 196 Y HA 0.592 5.144 4.550 0.003 0.000 0.345 196 Y C -1.643 174.251 175.900 -0.010 0.000 1.031 196 Y CA -0.849 57.242 58.100 -0.014 0.000 1.022 196 Y CB 2.637 41.086 38.460 -0.018 0.000 1.292 196 Y HN 0.561 nan 8.280 nan 0.000 0.459 197 D N 4.467 124.535 120.400 -0.553 0.000 2.392 197 D HA 0.257 4.901 4.640 0.006 0.000 0.228 197 D C -0.029 175.985 176.300 -0.477 0.000 1.074 197 D CA -0.179 53.601 54.000 -0.366 0.000 0.838 197 D CB 1.519 42.148 40.800 -0.285 0.000 1.067 197 D HN 0.711 nan 8.370 nan 0.000 0.511 198 K N 2.099 122.436 120.400 -0.105 0.000 2.167 198 K HA -0.022 4.302 4.320 0.006 0.000 0.203 198 K C 1.383 177.993 176.600 0.016 0.000 1.052 198 K CA 0.701 57.035 56.287 0.079 0.000 0.956 198 K CB 0.548 33.136 32.500 0.148 0.000 0.735 198 K HN 0.481 nan 8.250 nan 0.000 0.451 199 E N 0.659 120.843 120.200 -0.025 0.000 2.072 199 E HA -0.089 4.265 4.350 0.006 0.000 0.190 199 E C 1.369 177.949 176.600 -0.034 0.000 0.982 199 E CA 0.775 57.165 56.400 -0.016 0.000 0.803 199 E CB 0.099 29.789 29.700 -0.017 0.000 0.755 199 E HN 0.235 nan 8.360 nan 0.000 0.453 200 N N 0.540 119.189 118.700 -0.084 0.000 2.299 200 N HA -0.036 4.708 4.740 0.006 0.000 0.187 200 N C -0.641 174.799 175.510 -0.116 0.000 1.099 200 N CA 0.348 53.347 53.050 -0.086 0.000 0.867 200 N CB 0.543 38.975 38.487 -0.092 0.000 0.974 200 N HN 0.013 nan 8.380 nan 0.000 0.477 201 D N 0.712 120.998 120.400 -0.191 0.000 2.746 201 D HA -0.124 4.520 4.640 0.006 0.000 0.241 201 D C -0.537 175.616 176.300 -0.246 0.000 1.140 201 D CA 0.548 54.440 54.000 -0.179 0.000 0.707 201 D CB -1.116 39.724 40.800 0.066 0.000 1.034 201 D HN 0.143 nan 8.370 nan 0.000 0.423 202 V N -2.270 117.326 119.914 -0.531 0.000 2.789 202 V HA 0.669 4.793 4.120 0.006 0.000 0.311 202 V C 0.027 175.869 176.094 -0.420 0.000 1.073 202 V CA -1.308 60.806 62.300 -0.310 0.000 0.921 202 V CB 2.331 34.054 31.823 -0.167 0.000 1.009 202 V HN 0.054 nan 8.190 nan 0.000 0.426 203 L N 3.378 124.566 121.223 -0.059 0.000 2.397 203 L HA 0.480 4.824 4.340 0.006 0.000 0.271 203 L C 0.331 177.201 176.870 0.000 0.000 1.148 203 L CA 0.445 55.344 54.840 0.099 0.000 0.825 203 L CB 0.643 42.794 42.059 0.154 0.000 1.117 203 L HN 0.789 nan 8.230 nan 0.000 0.456 204 K N 5.895 126.305 120.400 0.016 0.000 2.185 204 K HA 0.551 4.875 4.320 0.006 0.000 0.269 204 K C -1.107 175.497 176.600 0.006 0.000 0.987 204 K CA -0.347 55.936 56.287 -0.007 0.000 0.865 204 K CB 1.437 33.929 32.500 -0.013 0.000 1.090 204 K HN 0.502 nan 8.250 nan 0.000 0.450 205 I N 1.360 121.926 120.570 -0.007 0.000 2.465 205 I HA 0.246 4.420 4.170 0.006 0.000 0.291 205 I C -0.144 175.965 176.117 -0.014 0.000 1.014 205 I CA -0.266 61.032 61.300 -0.003 0.000 1.093 205 I CB 2.086 40.083 38.000 -0.004 0.000 1.267 205 I HN 0.580 nan 8.210 nan 0.000 0.431 206 S N 3.009 118.705 115.700 -0.006 0.000 2.911 206 S HA 0.417 4.891 4.470 0.006 0.000 0.319 206 S C -1.026 173.575 174.600 0.002 0.000 1.154 206 S CA -0.340 57.852 58.200 -0.014 0.000 0.857 206 S CB 1.373 64.563 63.200 -0.016 0.000 1.279 206 S HN 0.666 nan 8.310 nan 0.000 0.593 207 Q N 0.346 120.145 119.800 -0.001 0.000 2.451 207 Q HA -0.168 4.176 4.340 0.006 0.000 0.305 207 Q C -0.901 175.112 176.000 0.022 0.000 1.345 207 Q CA 0.340 56.149 55.803 0.011 0.000 0.854 207 Q CB -1.756 26.994 28.738 0.020 0.000 1.162 207 Q HN 0.477 nan 8.270 nan 0.000 0.440 208 L N 1.328 122.558 121.223 0.011 0.000 2.416 208 L HA 0.066 4.410 4.340 0.006 0.000 0.272 208 L C 1.593 178.483 176.870 0.033 0.000 1.161 208 L CA -0.045 54.810 54.840 0.025 0.000 0.845 208 L CB 0.286 42.346 42.059 0.001 0.000 1.119 208 L HN 0.309 nan 8.230 nan 0.000 0.464 209 N N 0.520 119.256 118.700 0.059 0.000 2.370 209 N HA -0.007 4.737 4.740 0.006 0.000 0.198 209 N C -0.187 175.349 175.510 0.043 0.000 1.156 209 N CA -0.029 53.051 53.050 0.049 0.000 0.839 209 N CB 0.632 39.153 38.487 0.056 0.000 0.989 209 N HN 0.489 nan 8.380 nan 0.000 0.468 210 S N -0.770 114.952 115.700 0.036 0.000 2.570 210 S HA 0.371 4.845 4.470 0.006 0.000 0.270 210 S C -0.732 173.874 174.600 0.011 0.000 1.149 210 S CA -0.696 57.520 58.200 0.026 0.000 0.837 210 S CB 0.901 64.122 63.200 0.035 0.000 1.124 210 S HN 0.099 nan 8.310 nan 0.000 0.465 211 N N 1.461 120.167 118.700 0.010 0.000 2.268 211 N HA 0.131 4.875 4.740 0.006 0.000 0.204 211 N C 0.263 175.767 175.510 -0.010 0.000 1.124 211 N CA 0.105 53.161 53.050 0.009 0.000 0.838 211 N CB 0.655 39.154 38.487 0.021 0.000 0.994 211 N HN 0.591 nan 8.380 nan 0.000 0.489 212 S N 0.462 116.147 115.700 -0.024 0.000 2.566 212 S HA -0.077 4.396 4.470 0.006 0.000 0.280 212 S C 0.240 174.751 174.600 -0.150 0.000 1.343 212 S CA -0.339 57.823 58.200 -0.063 0.000 1.036 212 S CB 0.589 63.763 63.200 -0.044 0.000 0.866 212 S HN 0.157 nan 8.310 nan 0.000 0.526 213 D N 1.597 121.858 120.400 -0.231 0.000 2.533 213 D HA 0.103 4.746 4.640 0.006 0.000 0.236 213 D C -0.300 175.560 176.300 -0.734 0.000 1.137 213 D CA 0.846 54.615 54.000 -0.385 0.000 0.867 213 D CB 0.116 40.721 40.800 -0.326 0.000 1.170 213 D HN 0.514 nan 8.370 nan 0.000 0.474 214 I N 2.054 122.397 120.570 -0.377 0.000 2.498 214 I HA 0.127 4.301 4.170 0.006 0.000 0.290 214 I C -0.072 176.023 176.117 -0.036 0.000 1.032 214 I CA -0.491 60.678 61.300 -0.218 0.000 1.073 214 I CB 1.968 39.913 38.000 -0.091 0.000 1.251 214 I HN 0.097 nan 8.210 nan 0.000 0.426 215 S N 3.675 119.457 115.700 0.136 0.000 2.536 215 S HA 0.682 5.156 4.470 0.006 0.000 0.298 215 S C -0.027 174.627 174.600 0.090 0.000 1.083 215 S CA -0.644 57.642 58.200 0.143 0.000 0.995 215 S CB 1.956 65.296 63.200 0.232 0.000 1.058 215 S HN 0.711 nan 8.310 nan 0.000 0.488 216 A N 1.072 123.925 122.820 0.055 0.000 2.561 216 A HA 0.460 4.784 4.320 0.006 0.000 0.234 216 A C 1.528 179.132 177.584 0.032 0.000 1.055 216 A CA 0.701 52.758 52.037 0.034 0.000 0.756 216 A CB -1.035 17.979 19.000 0.024 0.000 0.986 216 A HN 1.948 nan 8.150 nan 0.000 0.505 217 G N 1.659 110.473 108.800 0.023 0.000 2.199 217 G HA2 -0.210 3.754 3.960 0.006 0.000 0.254 217 G HA3 -0.210 3.754 3.960 0.006 0.000 0.254 217 G C 0.007 174.917 174.900 0.016 0.000 0.982 217 G CA 0.398 45.507 45.100 0.015 0.000 0.632 217 G HN 0.887 nan 8.290 nan 0.000 0.529 218 D N 1.246 121.666 120.400 0.034 0.000 2.414 218 D HA 0.368 5.012 4.640 0.006 0.000 0.242 218 D C 0.756 177.066 176.300 0.017 0.000 1.129 218 D CA 0.407 54.430 54.000 0.038 0.000 0.885 218 D CB 0.634 41.491 40.800 0.095 0.000 1.198 218 D HN 0.320 nan 8.370 nan 0.000 0.437 219 K N 0.961 121.363 120.400 0.003 0.000 2.234 219 K HA 0.364 4.687 4.320 0.006 0.000 0.282 219 K C -0.725 175.864 176.600 -0.020 0.000 1.039 219 K CA -0.644 55.638 56.287 -0.008 0.000 0.928 219 K CB 1.394 33.886 32.500 -0.013 0.000 1.039 219 K HN 0.130 nan 8.250 nan 0.000 0.470 220 V N 3.123 123.025 119.914 -0.021 0.000 2.417 220 V HA 0.327 4.450 4.120 0.006 0.000 0.291 220 V C 0.085 176.158 176.094 -0.035 0.000 1.024 220 V CA -0.658 61.622 62.300 -0.033 0.000 0.861 220 V CB 1.368 33.178 31.823 -0.021 0.000 0.985 220 V HN 0.974 nan 8.190 nan 0.000 0.436 221 T N -0.124 114.397 114.554 -0.055 0.000 2.901 221 T HA 0.590 4.944 4.350 0.006 0.000 0.293 221 T C -0.021 174.651 174.700 -0.048 0.000 1.084 221 T CA -0.560 61.514 62.100 -0.044 0.000 1.008 221 T CB 1.719 70.560 68.868 -0.045 0.000 1.170 221 T HN 0.745 nan 8.240 nan 0.000 0.509 222 T N -1.153 113.390 114.554 -0.018 0.000 2.926 222 T HA 0.442 4.796 4.350 0.006 0.000 0.307 222 T C 1.380 176.086 174.700 0.010 0.000 1.059 222 T CA -0.045 62.059 62.100 0.006 0.000 1.122 222 T CB 0.631 69.518 68.868 0.033 0.000 0.972 222 T HN 1.022 nan 8.240 nan 0.000 0.545 223 G N -0.344 108.491 108.800 0.059 0.000 2.833 223 G HA2 0.445 4.408 3.960 0.006 0.000 0.210 223 G HA3 0.445 4.408 3.960 0.006 0.000 0.210 223 G C 1.182 176.215 174.900 0.221 0.000 1.139 223 G CA 0.053 45.247 45.100 0.156 0.000 0.771 223 G HN 1.836 nan 8.290 nan 0.000 0.535 224 G N -0.361 108.528 108.800 0.149 0.000 2.153 224 G HA2 -0.253 3.710 3.960 0.006 0.000 0.252 224 G HA3 -0.253 3.710 3.960 0.006 0.000 0.252 224 G C 0.270 175.233 174.900 0.104 0.000 0.994 224 G CA 0.596 45.768 45.100 0.120 0.000 0.698 224 G HN 0.494 nan 8.290 nan 0.000 0.521 225 L N -0.763 120.532 121.223 0.121 0.000 2.376 225 L HA 0.764 5.108 4.340 0.006 0.000 0.267 225 L C 1.742 178.651 176.870 0.065 0.000 1.035 225 L CA -0.007 54.876 54.840 0.073 0.000 0.800 225 L CB 0.909 43.003 42.059 0.058 0.000 1.290 225 L HN 0.961 nan 8.230 nan 0.000 0.462 226 G N 0.532 109.349 108.800 0.028 0.000 2.566 226 G HA2 -0.330 3.634 3.960 0.006 0.000 0.280 226 G HA3 -0.330 3.634 3.960 0.006 0.000 0.280 226 G C 0.560 175.433 174.900 -0.045 0.000 1.225 226 G CA 0.464 45.568 45.100 0.007 0.000 0.966 226 G HN 0.686 nan 8.290 nan 0.000 0.560 227 N N -0.335 118.296 118.700 -0.114 0.000 2.290 227 N HA 0.058 4.802 4.740 0.006 0.000 0.179 227 N C 1.102 176.327 175.510 -0.475 0.000 1.016 227 N CA 0.965 53.811 53.050 -0.340 0.000 0.871 227 N CB -0.070 38.110 38.487 -0.512 0.000 0.987 227 N HN 0.322 nan 8.380 nan 0.000 0.431 228 F N 2.698 122.659 119.950 0.018 0.000 2.606 228 F HA 0.175 4.697 4.527 -0.009 0.000 0.347 228 F C 0.711 176.525 175.800 0.023 0.000 1.207 228 F CA -0.896 57.115 58.000 0.018 0.000 1.306 228 F CB -0.598 38.413 39.000 0.017 0.000 1.657 228 F HN -0.007 nan 8.300 nan 0.000 0.606 229 N N 1.040 119.787 118.700 0.078 0.000 3.091 229 N HA 0.067 4.810 4.740 0.006 0.000 0.301 229 N C -0.802 174.750 175.510 0.069 0.000 1.325 229 N CA 0.103 53.189 53.050 0.060 0.000 1.143 229 N CB 0.837 39.329 38.487 0.009 0.000 1.450 229 N HN 0.260 nan 8.380 nan 0.000 0.542 230 V N 0.145 120.116 119.914 0.095 0.000 2.409 230 V HA 0.720 4.844 4.120 0.006 0.000 0.290 230 V C -0.207 175.931 176.094 0.073 0.000 1.017 230 V CA -0.810 61.535 62.300 0.075 0.000 0.841 230 V CB 0.876 32.742 31.823 0.072 0.000 1.003 230 V HN 0.573 nan 8.190 nan 0.000 0.426 231 A N 4.459 127.319 122.820 0.065 0.000 2.304 231 A HA 0.666 4.990 4.320 0.006 0.000 0.271 231 A C 0.638 178.244 177.584 0.037 0.000 1.091 231 A CA 0.536 52.609 52.037 0.060 0.000 0.812 231 A CB 0.188 19.231 19.000 0.072 0.000 1.056 231 A HN 1.186 nan 8.150 nan 0.000 0.489 232 D N -1.294 119.119 120.400 0.021 0.000 3.044 232 D HA -0.131 4.513 4.640 0.006 0.000 0.206 232 D C -0.310 175.993 176.300 0.005 0.000 1.053 232 D CA 0.982 54.986 54.000 0.008 0.000 0.990 232 D CB -1.750 39.059 40.800 0.014 0.000 1.078 232 D HN 0.547 nan 8.370 nan 0.000 0.433 233 I N 2.497 123.072 120.570 0.008 0.000 2.416 233 I HA 0.160 4.334 4.170 0.006 0.000 0.288 233 I C -1.743 174.372 176.117 -0.003 0.000 1.051 233 I CA -1.537 59.766 61.300 0.005 0.000 1.375 233 I CB 0.822 38.827 38.000 0.009 0.000 1.407 233 I HN -0.295 nan 8.210 nan 0.000 0.516 234 P HA -0.018 nan 4.420 nan 0.000 0.264 234 P C 0.417 177.713 177.300 -0.007 0.000 1.193 234 P CA 0.186 63.282 63.100 -0.006 0.000 0.763 234 P CB 1.276 32.974 31.700 -0.003 0.000 0.810 235 V N 2.403 122.312 119.914 -0.008 0.000 2.690 235 V HA 0.371 4.495 4.120 0.006 0.000 0.240 235 V C 1.309 177.406 176.094 0.006 0.000 1.078 235 V CA 1.762 64.060 62.300 -0.004 0.000 1.102 235 V CB -0.400 31.419 31.823 -0.006 0.000 0.800 235 V HN 0.930 nan 8.190 nan 0.000 0.479 236 G N -0.468 108.334 108.800 0.004 0.000 2.404 236 G HA2 0.288 4.252 3.960 0.006 0.000 0.253 236 G HA3 0.288 4.252 3.960 0.006 0.000 0.253 236 G C -1.773 173.131 174.900 0.005 0.000 1.253 236 G CA -0.621 44.485 45.100 0.010 0.000 0.917 236 G HN 0.190 nan 8.290 nan 0.000 0.480 237 E N -0.956 119.249 120.200 0.009 0.000 2.317 237 E HA 0.552 4.905 4.350 0.006 0.000 0.270 237 E C -0.555 176.051 176.600 0.008 0.000 0.885 237 E CA -0.898 55.507 56.400 0.007 0.000 0.760 237 E CB 3.102 32.807 29.700 0.007 0.000 1.227 237 E HN 0.358 nan 8.360 nan 0.000 0.434 238 V N 2.666 122.586 119.914 0.010 0.000 2.673 238 V HA -0.061 4.063 4.120 0.006 0.000 0.303 238 V C 0.853 176.952 176.094 0.008 0.000 1.046 238 V CA 0.455 62.761 62.300 0.009 0.000 1.126 238 V CB 1.067 32.900 31.823 0.016 0.000 0.934 238 V HN 0.638 nan 8.190 nan 0.000 0.487 239 V N 3.574 123.489 119.914 0.000 0.000 2.788 239 V HA 0.488 4.612 4.120 0.006 0.000 0.241 239 V C 0.663 176.757 176.094 -0.000 0.000 1.083 239 V CA 1.341 63.640 62.300 -0.002 0.000 1.103 239 V CB 0.570 32.386 31.823 -0.012 0.000 0.800 239 V HN 0.997 nan 8.190 nan 0.000 0.476 240 A N -0.400 122.417 122.820 -0.005 0.000 2.608 240 A HA 0.655 4.979 4.320 0.006 0.000 0.292 240 A C -0.438 177.143 177.584 -0.006 0.000 1.066 240 A CA 0.097 52.134 52.037 -0.001 0.000 0.676 240 A CB 1.271 20.270 19.000 -0.003 0.000 1.277 240 A HN 0.218 nan 8.150 nan 0.000 0.413 241 T N -0.228 114.328 114.554 0.004 0.000 2.794 241 T HA 0.725 5.079 4.350 0.006 0.000 0.280 241 T C -0.146 174.562 174.700 0.013 0.000 0.987 241 T CA -0.312 61.783 62.100 -0.008 0.000 0.993 241 T CB 1.106 69.975 68.868 0.001 0.000 0.939 241 T HN 0.814 nan 8.240 nan 0.000 0.449 242 T N 2.311 116.842 114.554 -0.038 0.000 2.888 242 T HA 0.509 4.863 4.350 0.006 0.000 0.284 242 T C 0.219 174.865 174.700 -0.091 0.000 1.017 242 T CA -0.863 61.228 62.100 -0.015 0.000 1.022 242 T CB 2.042 70.891 68.868 -0.032 0.000 1.013 242 T HN 0.765 nan 8.240 nan 0.000 0.465 243 H N 0.425 119.489 119.070 -0.011 0.000 2.027 243 H HA 0.376 4.938 4.556 0.010 0.000 0.209 243 H C 1.161 176.485 175.328 -0.007 0.000 0.903 243 H CA 0.987 57.029 56.048 -0.009 0.000 1.078 243 H CB 0.683 30.440 29.762 -0.009 0.000 1.248 243 H HN 0.755 nan 8.280 nan 0.000 0.432 251 E N 2.447 122.523 120.200 -0.207 0.000 2.299 251 E HA 0.638 4.992 4.350 0.006 0.000 0.265 251 E C -1.429 175.112 176.600 -0.098 0.000 0.911 251 E CA -0.971 55.361 56.400 -0.113 0.000 0.789 251 E CB 2.349 32.001 29.700 -0.081 0.000 1.246 251 E HN 0.269 nan 8.360 nan 0.000 0.427 252 V N 1.857 121.734 119.914 -0.062 0.000 2.656 252 V HA 0.395 4.519 4.120 0.006 0.000 0.307 252 V C -0.225 175.847 176.094 -0.036 0.000 1.051 252 V CA -0.850 61.422 62.300 -0.045 0.000 0.893 252 V CB 1.704 33.506 31.823 -0.035 0.000 0.999 252 V HN 0.868 nan 8.190 nan 0.000 0.426 253 T N 1.286 115.819 114.554 -0.034 0.000 2.867 253 T HA 0.828 5.182 4.350 0.006 0.000 0.282 253 T C -0.682 174.004 174.700 -0.024 0.000 1.000 253 T CA -0.727 61.350 62.100 -0.038 0.000 1.042 253 T CB 1.741 70.579 68.868 -0.051 0.000 0.973 253 T HN 0.408 nan 8.240 nan 0.000 0.465 254 V N 2.325 122.227 119.914 -0.020 0.000 2.668 254 V HA 0.450 4.574 4.120 0.006 0.000 0.304 254 V C -0.163 175.938 176.094 0.012 0.000 1.071 254 V CA -1.065 61.235 62.300 0.000 0.000 0.894 254 V CB 2.093 33.922 31.823 0.009 0.000 1.008 254 V HN 0.971 nan 8.190 nan 0.000 0.425 255 K N 3.872 124.281 120.400 0.016 0.000 2.285 255 K HA 0.476 4.800 4.320 0.006 0.000 0.286 255 K C -0.820 175.807 176.600 0.046 0.000 1.072 255 K CA -0.677 55.630 56.287 0.033 0.000 0.913 255 K CB 0.632 33.147 32.500 0.024 0.000 1.067 255 K HN 0.444 nan 8.250 nan 0.000 0.479 256 L N 3.165 124.432 121.223 0.074 0.000 2.453 256 L HA -0.015 4.329 4.340 0.006 0.000 0.272 256 L C 1.490 178.385 176.870 0.042 0.000 1.182 256 L CA 0.595 55.472 54.840 0.060 0.000 0.858 256 L CB 0.988 43.093 42.059 0.076 0.000 1.120 256 L HN 0.674 nan 8.230 nan 0.000 0.474 257 S N 1.333 117.048 115.700 0.025 0.000 2.368 257 S HA 0.009 4.482 4.470 0.006 0.000 0.224 257 S C 0.975 175.586 174.600 0.019 0.000 1.029 257 S CA 0.641 58.852 58.200 0.019 0.000 0.988 257 S CB -0.263 62.943 63.200 0.010 0.000 0.838 257 S HN 0.763 nan 8.310 nan 0.000 0.462 258 A N 2.677 125.505 122.820 0.013 0.000 2.546 258 A HA 0.142 4.466 4.320 0.006 0.000 0.243 258 A C 0.186 177.782 177.584 0.021 0.000 1.063 258 A CA -0.137 51.905 52.037 0.007 0.000 0.757 258 A CB -0.017 18.976 19.000 -0.011 0.000 0.991 258 A HN 0.262 nan 8.150 nan 0.000 0.503 259 D N 1.709 122.127 120.400 0.030 0.000 2.304 259 D HA 0.170 4.814 4.640 0.006 0.000 0.250 259 D C 0.742 177.065 176.300 0.037 0.000 1.107 259 D CA 0.231 54.269 54.000 0.064 0.000 0.885 259 D CB 1.231 42.077 40.800 0.076 0.000 1.192 259 D HN 0.481 nan 8.370 nan 0.000 0.436 260 T N 2.485 117.058 114.554 0.032 0.000 3.067 260 T HA 0.004 4.358 4.350 0.006 0.000 0.257 260 T C 0.468 175.060 174.700 -0.178 0.000 1.105 260 T CA 0.222 62.254 62.100 -0.112 0.000 1.104 260 T CB 0.054 68.807 68.868 -0.191 0.000 0.925 260 T HN 0.367 nan 8.240 nan 0.000 0.498 261 H N 2.150 121.208 119.070 -0.020 0.000 2.487 261 H HA 0.236 4.796 4.556 0.007 0.000 0.333 261 H C 0.231 175.548 175.328 -0.019 0.000 1.114 261 H CA -0.576 55.462 56.048 -0.018 0.000 1.310 261 H CB 0.624 30.380 29.762 -0.009 0.000 1.462 261 H HN 0.068 nan 8.280 nan 0.000 0.516 262 N N 0.745 119.494 118.700 0.081 0.000 2.738 262 N HA -0.172 4.571 4.740 0.006 0.000 0.249 262 N C -0.759 174.760 175.510 0.015 0.000 1.047 262 N CA 0.284 53.358 53.050 0.041 0.000 0.707 262 N CB -1.459 37.057 38.487 0.047 0.000 0.937 262 N HN 0.274 nan 8.380 nan 0.000 0.545 263 V N 0.673 120.583 119.914 -0.006 0.000 2.370 263 V HA 0.073 4.197 4.120 0.006 0.000 0.257 263 V C 1.103 177.186 176.094 -0.017 0.000 1.064 263 V CA 0.199 62.489 62.300 -0.017 0.000 0.975 263 V CB 1.161 32.962 31.823 -0.037 0.000 1.067 263 V HN 0.181 nan 8.190 nan 0.000 0.485 264 D N 2.864 123.257 120.400 -0.011 0.000 2.482 264 D HA 0.167 4.810 4.640 0.006 0.000 0.251 264 D C 0.144 176.438 176.300 -0.010 0.000 1.073 264 D CA 0.657 54.651 54.000 -0.010 0.000 0.892 264 D CB 1.332 42.129 40.800 -0.006 0.000 1.202 264 D HN 0.384 nan 8.370 nan 0.000 0.496 265 V N 2.005 121.914 119.914 -0.009 0.000 2.531 265 V HA 0.435 4.559 4.120 0.006 0.000 0.301 265 V C -0.329 175.759 176.094 -0.009 0.000 1.034 265 V CA -0.666 61.630 62.300 -0.008 0.000 0.865 265 V CB 2.602 34.422 31.823 -0.005 0.000 0.995 265 V HN -0.086 nan 8.190 nan 0.000 0.424 266 I N 3.247 123.812 120.570 -0.009 0.000 2.530 266 I HA 0.440 4.614 4.170 0.006 0.000 0.297 266 I C 0.038 176.152 176.117 -0.005 0.000 1.011 266 I CA -0.490 60.804 61.300 -0.010 0.000 1.107 266 I CB 2.199 40.191 38.000 -0.014 0.000 1.285 266 I HN 0.692 nan 8.210 nan 0.000 0.436 267 E N 7.269 127.467 120.200 -0.004 0.000 2.130 267 E HA 0.350 4.704 4.350 0.006 0.000 0.284 267 E C -1.380 175.223 176.600 0.004 0.000 1.018 267 E CA -0.555 55.846 56.400 0.001 0.000 0.817 267 E CB 0.896 30.597 29.700 0.002 0.000 1.078 267 E HN 0.512 nan 8.360 nan 0.000 0.396 268 L N 4.853 126.082 121.223 0.009 0.000 2.305 268 L HA 0.407 4.751 4.340 0.006 0.000 0.281 268 L C -0.258 176.627 176.870 0.024 0.000 1.085 268 L CA -0.640 54.211 54.840 0.018 0.000 0.813 268 L CB 1.420 43.492 42.059 0.022 0.000 1.157 268 L HN 0.389 nan 8.230 nan 0.000 0.436 269 V N 3.053 122.987 119.914 0.034 0.000 2.686 269 V HA 0.938 5.062 4.120 0.006 0.000 0.306 269 V C -0.221 175.907 176.094 0.057 0.000 1.065 269 V CA -0.012 62.310 62.300 0.037 0.000 0.894 269 V CB 1.946 33.788 31.823 0.031 0.000 1.004 269 V HN 0.828 nan 8.190 nan 0.000 0.424 270 G N 3.814 112.644 108.800 0.049 0.000 2.695 270 G HA2 0.356 4.320 3.960 0.006 0.000 0.290 270 G HA3 0.356 4.320 3.960 0.006 0.000 0.290 270 G C -1.337 173.585 174.900 0.037 0.000 1.410 270 G CA -0.824 44.309 45.100 0.055 0.000 0.844 270 G HN 0.713 nan 8.290 nan 0.000 0.478 271 N N 0.194 118.913 118.700 0.031 0.000 2.520 271 N HA 0.264 5.008 4.740 0.006 0.000 0.273 271 N C 0.679 176.196 175.510 0.012 0.000 1.155 271 N CA -0.175 52.888 53.050 0.021 0.000 0.967 271 N CB 0.890 39.386 38.487 0.016 0.000 1.092 271 N HN 0.400 nan 8.380 nan 0.000 0.457 272 S N 0.000 115.707 115.700 0.011 0.000 2.498 272 S HA 0.000 4.474 4.470 0.006 0.000 0.327 272 S CA 0.000 58.205 58.200 0.008 0.000 1.107 272 S CB 0.000 63.205 63.200 0.008 0.000 0.593 272 S HN 0.000 nan 8.310 nan 0.000 0.517