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 2w80_1_F DATA FIRST_RESID 80 DATA SEQUENCE GLADALTAPL DHKDKGLQSL TLDQSVRKNE KLKLAAQGAE KTYGNGDSLN DATA SEQUENCE TGKLKNDKVS RFDFIRQIEV DGQLITLESG EFQVYKQSHS ALTAFQTEQI DATA SEQUENCE QDSEHSGKMV AKRQFRIGDI AGEHTSFDKL PEGGRATYRG TAFGSDDAGG DATA SEQUENCE KLTYTIDFAA KQGNGKIEHL KSPELNVDLA AADIKPDGKR HAVISGSVLY DATA SEQUENCE NQAEKGSYSL GIFGGKAQEV AGSAEVKTVN GIRHIGLAAK QELE 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 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 80 G C 0.000 174.910 174.900 0.016 0.000 0.946 80 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 81 L N 0.598 121.803 121.223 -0.029 0.000 1.955 81 L HA -0.082 4.256 4.340 -0.002 0.000 0.213 81 L C 3.138 180.111 176.870 0.172 0.000 1.072 81 L CA 1.978 56.815 54.840 -0.004 0.000 0.755 81 L CB -0.810 41.100 42.059 -0.249 0.000 0.888 81 L HN 0.312 nan 8.230 nan 0.000 0.432 82 A N 0.435 123.312 122.820 0.096 0.000 2.084 82 A HA -0.235 4.083 4.320 -0.002 0.000 0.221 82 A C 1.691 179.339 177.584 0.106 0.000 1.161 82 A CA 2.248 54.352 52.037 0.111 0.000 0.653 82 A CB -0.731 18.305 19.000 0.059 0.000 0.802 82 A HN 0.565 nan 8.150 nan 0.000 0.457 83 D N 0.048 120.502 120.400 0.089 0.000 2.213 83 D HA 0.160 4.798 4.640 -0.002 0.000 0.205 83 D C 1.975 178.327 176.300 0.085 0.000 0.961 83 D CA 1.060 55.099 54.000 0.066 0.000 0.853 83 D CB -0.320 40.503 40.800 0.040 0.000 0.967 83 D HN 0.416 nan 8.370 nan 0.000 0.496 84 A N 0.375 123.278 122.820 0.138 0.000 2.015 84 A HA -0.057 4.262 4.320 -0.002 0.000 0.219 84 A C 1.742 179.404 177.584 0.130 0.000 1.163 84 A CA 0.810 52.932 52.037 0.141 0.000 0.646 84 A CB -0.352 18.780 19.000 0.222 0.000 0.806 84 A HN 0.112 nan 8.150 nan 0.000 0.448 85 L N -0.227 121.090 121.223 0.157 0.000 2.240 85 L HA -0.014 4.324 4.340 -0.002 0.000 0.211 85 L C 2.550 179.458 176.870 0.063 0.000 1.106 85 L CA 2.312 57.229 54.840 0.129 0.000 0.793 85 L CB -0.907 41.248 42.059 0.160 0.000 0.927 85 L HN 0.655 nan 8.230 nan 0.000 0.446 86 T N -4.537 110.049 114.554 0.054 0.000 3.058 86 T HA 0.371 4.719 4.350 -0.002 0.000 0.247 86 T C 1.013 175.720 174.700 0.012 0.000 0.987 86 T CA 0.318 62.431 62.100 0.022 0.000 1.062 86 T CB -0.259 68.623 68.868 0.022 0.000 1.048 86 T HN 0.089 nan 8.240 nan 0.000 0.468 87 A N 3.738 126.568 122.820 0.018 0.000 2.483 87 A HA 0.567 4.885 4.320 -0.002 0.000 0.238 87 A C -2.423 175.158 177.584 -0.006 0.000 1.070 87 A CA -0.935 51.103 52.037 0.003 0.000 0.770 87 A CB -0.473 18.528 19.000 0.003 0.000 1.008 87 A HN 0.393 nan 8.150 nan 0.000 0.497 88 P HA 0.272 nan 4.420 nan 0.000 0.284 88 P C -0.514 176.746 177.300 -0.066 0.000 1.258 88 P CA -0.741 62.338 63.100 -0.036 0.000 0.824 88 P CB 0.448 32.123 31.700 -0.041 0.000 1.038 89 L N 2.411 123.591 121.223 -0.072 0.000 2.706 89 L HA -0.063 4.275 4.340 -0.002 0.000 0.282 89 L C 0.743 177.467 176.870 -0.243 0.000 1.219 89 L CA 1.418 56.190 54.840 -0.113 0.000 0.935 89 L CB -1.295 40.715 42.059 -0.083 0.000 1.204 89 L HN 0.486 nan 8.230 nan 0.000 0.491 90 D N 2.533 122.815 120.400 -0.196 0.000 2.192 90 D HA 0.170 4.809 4.640 -0.002 0.000 0.246 90 D C 0.915 177.101 176.300 -0.190 0.000 1.042 90 D CA -0.400 53.463 54.000 -0.228 0.000 0.847 90 D CB 0.812 41.552 40.800 -0.099 0.000 1.186 90 D HN 0.484 nan 8.370 nan 0.000 0.461 91 H N 1.485 120.558 119.070 0.004 0.000 2.535 91 H HA 0.119 4.674 4.556 -0.002 0.000 0.273 91 H C 0.749 176.077 175.328 0.000 0.000 0.983 91 H CA 0.552 56.602 56.048 0.003 0.000 1.238 91 H CB 0.760 30.526 29.762 0.006 0.000 1.412 91 H HN 0.190 nan 8.280 nan 0.000 0.562 92 K N 0.844 121.294 120.400 0.084 0.000 2.469 92 K HA 0.037 4.356 4.320 -0.002 0.000 0.201 92 K C -0.474 176.138 176.600 0.021 0.000 1.028 92 K CA -0.083 56.233 56.287 0.048 0.000 1.170 92 K CB 0.535 33.056 32.500 0.035 0.000 0.874 92 K HN 0.219 nan 8.250 nan 0.000 0.507 93 D N 1.957 122.367 120.400 0.016 0.000 2.304 93 D HA 0.100 4.739 4.640 -0.002 0.000 0.247 93 D C -0.208 176.088 176.300 -0.007 0.000 1.089 93 D CA -0.103 53.895 54.000 -0.003 0.000 0.910 93 D CB 1.014 41.807 40.800 -0.012 0.000 1.199 93 D HN -0.109 nan 8.370 nan 0.000 0.426 94 K N 0.625 121.012 120.400 -0.023 0.000 2.379 94 K HA 0.365 4.684 4.320 -0.002 0.000 0.284 94 K C 0.756 177.323 176.600 -0.055 0.000 1.044 94 K CA -0.398 55.865 56.287 -0.039 0.000 0.974 94 K CB 0.726 33.197 32.500 -0.049 0.000 0.962 94 K HN 0.380 nan 8.250 nan 0.000 0.474 95 G N 2.067 110.824 108.800 -0.072 0.000 2.636 95 G HA2 0.114 4.073 3.960 -0.002 0.000 0.246 95 G HA3 0.114 4.073 3.960 -0.002 0.000 0.246 95 G C -0.587 174.234 174.900 -0.132 0.000 1.216 95 G CA -0.655 44.388 45.100 -0.096 0.000 0.854 95 G HN 0.472 nan 8.290 nan 0.000 0.572 96 L N -0.011 121.133 121.223 -0.131 0.000 2.453 96 L HA 0.166 4.504 4.340 -0.002 0.000 0.272 96 L C 1.568 178.401 176.870 -0.062 0.000 1.182 96 L CA 0.554 55.334 54.840 -0.100 0.000 0.858 96 L CB 0.976 42.969 42.059 -0.110 0.000 1.120 96 L HN 0.738 nan 8.230 nan 0.000 0.474 97 Q N 1.487 121.267 119.800 -0.033 0.000 2.297 97 Q HA 0.145 4.483 4.340 -0.002 0.000 0.203 97 Q C 0.009 176.008 176.000 -0.002 0.000 0.931 97 Q CA 0.520 56.317 55.803 -0.009 0.000 0.885 97 Q CB 0.485 29.235 28.738 0.020 0.000 0.991 97 Q HN 0.696 nan 8.270 nan 0.000 0.498 98 S N -0.139 115.559 115.700 -0.002 0.000 2.540 98 S HA 0.583 5.051 4.470 -0.002 0.000 0.275 98 S C -1.820 172.775 174.600 -0.008 0.000 1.123 98 S CA -0.721 57.482 58.200 0.006 0.000 0.907 98 S CB 1.210 64.426 63.200 0.027 0.000 1.081 98 S HN 0.231 nan 8.310 nan 0.000 0.476 99 L N 3.900 125.118 121.223 -0.009 0.000 2.404 99 L HA 0.548 4.887 4.340 -0.002 0.000 0.272 99 L C -0.581 176.288 176.870 -0.003 0.000 0.980 99 L CA -0.301 54.529 54.840 -0.017 0.000 0.836 99 L CB 2.013 44.051 42.059 -0.035 0.000 1.238 99 L HN 0.677 nan 8.230 nan 0.000 0.408 100 T N 5.769 120.332 114.554 0.015 0.000 2.794 100 T HA 0.359 4.707 4.350 -0.002 0.000 0.296 100 T C 0.108 174.821 174.700 0.022 0.000 0.949 100 T CA -0.122 61.995 62.100 0.028 0.000 1.101 100 T CB 0.277 69.174 68.868 0.049 0.000 0.905 100 T HN 0.357 nan 8.240 nan 0.000 0.516 101 L N 4.100 125.326 121.223 0.006 0.000 2.295 101 L HA 0.302 4.640 4.340 -0.002 0.000 0.288 101 L C 1.065 177.950 176.870 0.025 0.000 1.079 101 L CA -0.289 54.550 54.840 -0.001 0.000 0.830 101 L CB 0.409 42.423 42.059 -0.075 0.000 1.200 101 L HN 0.634 nan 8.230 nan 0.000 0.438 102 D N 0.966 121.390 120.400 0.041 0.000 2.766 102 D HA -0.048 4.590 4.640 -0.002 0.000 0.284 102 D C 1.473 177.797 176.300 0.039 0.000 1.050 102 D CA 0.860 54.884 54.000 0.041 0.000 0.945 102 D CB 0.567 41.397 40.800 0.050 0.000 1.272 102 D HN 0.483 nan 8.370 nan 0.000 0.482 103 Q N -0.266 119.569 119.800 0.057 0.000 2.356 103 Q HA 0.203 4.542 4.340 -0.002 0.000 0.205 103 Q C 1.404 177.451 176.000 0.079 0.000 0.901 103 Q CA 0.207 56.045 55.803 0.058 0.000 0.938 103 Q CB 0.768 29.547 28.738 0.068 0.000 1.081 103 Q HN 0.084 nan 8.270 nan 0.000 0.517 104 S N -0.168 115.604 115.700 0.119 0.000 2.478 104 S HA 0.074 4.542 4.470 -0.002 0.000 0.222 104 S C 0.432 175.050 174.600 0.030 0.000 1.008 104 S CA 0.198 58.535 58.200 0.229 0.000 0.928 104 S CB 0.686 64.061 63.200 0.292 0.000 0.781 104 S HN -0.017 nan 8.310 nan 0.000 0.518 105 V N 2.373 122.284 119.914 -0.006 0.000 2.612 105 V HA 0.350 4.468 4.120 -0.002 0.000 0.301 105 V C -0.312 175.769 176.094 -0.022 0.000 1.059 105 V CA -0.994 61.285 62.300 -0.037 0.000 0.886 105 V CB 1.919 33.730 31.823 -0.019 0.000 1.007 105 V HN 0.148 nan 8.190 nan 0.000 0.426 106 R N 2.155 122.634 120.500 -0.035 0.000 2.707 106 R HA 0.243 4.582 4.340 -0.002 0.000 0.270 106 R C 1.342 177.636 176.300 -0.009 0.000 1.083 106 R CA -0.667 55.420 56.100 -0.021 0.000 1.182 106 R CB 0.376 30.658 30.300 -0.030 0.000 1.084 106 R HN 0.493 nan 8.270 nan 0.000 0.528 107 K N 1.586 121.984 120.400 -0.004 0.000 2.066 107 K HA -0.266 4.052 4.320 -0.002 0.000 0.221 107 K C 0.377 176.978 176.600 0.001 0.000 1.056 107 K CA 2.182 58.469 56.287 0.001 0.000 0.950 107 K CB -0.330 32.170 32.500 -0.000 0.000 0.726 107 K HN 0.574 nan 8.250 nan 0.000 0.456 108 N N 0.193 118.892 118.700 -0.002 0.000 2.291 108 N HA 0.044 4.782 4.740 -0.002 0.000 0.244 108 N C -0.908 174.602 175.510 -0.001 0.000 1.216 108 N CA -0.244 52.805 53.050 -0.001 0.000 0.879 108 N CB 0.910 39.396 38.487 -0.002 0.000 1.167 108 N HN 0.350 nan 8.380 nan 0.000 0.515 109 E N 0.171 120.369 120.200 -0.003 0.000 2.227 109 E HA 0.368 4.717 4.350 -0.002 0.000 0.268 109 E C -0.657 175.947 176.600 0.007 0.000 0.990 109 E CA -0.776 55.623 56.400 -0.002 0.000 0.856 109 E CB 1.163 30.856 29.700 -0.012 0.000 1.159 109 E HN -0.247 nan 8.360 nan 0.000 0.401 110 K N 1.649 122.058 120.400 0.015 0.000 2.207 110 K HA 0.433 4.752 4.320 -0.002 0.000 0.255 110 K C -1.043 175.584 176.600 0.045 0.000 0.941 110 K CA -1.026 55.278 56.287 0.028 0.000 0.825 110 K CB 1.697 34.210 32.500 0.022 0.000 1.119 110 K HN 0.488 nan 8.250 nan 0.000 0.430 111 L N 1.965 123.228 121.223 0.067 0.000 2.343 111 L HA 0.370 4.709 4.340 -0.002 0.000 0.278 111 L C -0.652 176.298 176.870 0.133 0.000 0.996 111 L CA -0.212 54.676 54.840 0.080 0.000 0.831 111 L CB 1.221 43.274 42.059 -0.011 0.000 1.232 111 L HN 0.473 nan 8.230 nan 0.000 0.413 112 K N 6.113 126.595 120.400 0.138 0.000 2.293 112 K HA 0.532 4.851 4.320 -0.002 0.000 0.267 112 K C -1.512 175.182 176.600 0.156 0.000 1.010 112 K CA -0.516 55.848 56.287 0.128 0.000 0.875 112 K CB 0.713 33.267 32.500 0.090 0.000 1.106 112 K HN 0.679 nan 8.250 nan 0.000 0.450 113 L N 3.131 124.444 121.223 0.149 0.000 2.317 113 L HA 0.676 5.014 4.340 -0.002 0.000 0.281 113 L C -0.414 176.570 176.870 0.191 0.000 1.024 113 L CA -0.849 54.073 54.840 0.138 0.000 0.810 113 L CB 1.839 43.865 42.059 -0.055 0.000 1.240 113 L HN 0.729 nan 8.230 nan 0.000 0.427 114 A N 3.035 126.017 122.820 0.271 0.000 2.455 114 A HA 0.945 5.264 4.320 -0.002 0.000 0.300 114 A C -1.090 176.668 177.584 0.291 0.000 1.040 114 A CA -0.313 51.867 52.037 0.238 0.000 0.697 114 A CB 1.946 21.036 19.000 0.151 0.000 1.265 114 A HN 0.852 nan 8.150 nan 0.000 0.407 115 A N 1.467 124.426 122.820 0.232 0.000 2.572 115 A HA 0.617 4.936 4.320 -0.002 0.000 0.303 115 A C -0.221 177.409 177.584 0.076 0.000 1.059 115 A CA 0.341 52.458 52.037 0.132 0.000 0.788 115 A CB 0.668 19.707 19.000 0.064 0.000 1.282 115 A HN 2.231 nan 8.150 nan 0.000 0.397 116 Q N 0.726 120.541 119.800 0.026 0.000 2.468 116 Q HA -0.072 4.266 4.340 -0.002 0.000 0.289 116 Q C 1.109 177.125 176.000 0.027 0.000 1.299 116 Q CA 2.886 58.695 55.803 0.010 0.000 0.838 116 Q CB -1.581 27.149 28.738 -0.012 0.000 1.195 116 Q HN 2.930 nan 8.270 nan 0.000 0.456 117 G N -3.084 105.738 108.800 0.036 0.000 2.141 117 G HA2 0.044 4.002 3.960 -0.002 0.000 0.242 117 G HA3 0.044 4.002 3.960 -0.002 0.000 0.242 117 G C 0.162 175.087 174.900 0.042 0.000 0.982 117 G CA 0.401 45.521 45.100 0.033 0.000 0.662 117 G HN 1.460 nan 8.290 nan 0.000 0.527 118 A N -0.874 121.985 122.820 0.065 0.000 2.437 118 A HA 1.001 5.320 4.320 -0.002 0.000 0.288 118 A C -0.208 177.430 177.584 0.090 0.000 1.201 118 A CA 0.304 52.385 52.037 0.074 0.000 0.795 118 A CB 1.907 20.963 19.000 0.093 0.000 1.359 118 A HN 1.143 nan 8.150 nan 0.000 0.435 119 E N -0.171 120.075 120.200 0.077 0.000 2.478 119 E HA 0.472 4.821 4.350 -0.002 0.000 0.293 119 E C -1.821 174.793 176.600 0.022 0.000 1.011 119 E CA -0.430 56.011 56.400 0.067 0.000 0.834 119 E CB 1.427 31.155 29.700 0.047 0.000 1.226 119 E HN 0.671 nan 8.360 nan 0.000 0.419 120 K N 1.537 121.944 120.400 0.013 0.000 2.556 120 K HA 0.537 4.856 4.320 -0.002 0.000 0.274 120 K C -1.705 174.798 176.600 -0.162 0.000 0.966 120 K CA -0.501 55.709 56.287 -0.127 0.000 0.865 120 K CB 2.387 34.756 32.500 -0.218 0.000 1.444 120 K HN 0.435 nan 8.250 nan 0.000 0.433 121 T N 1.847 116.189 114.554 -0.354 0.000 2.863 121 T HA 0.607 4.956 4.350 -0.002 0.000 0.285 121 T C -1.685 172.722 174.700 -0.489 0.000 1.009 121 T CA -0.477 61.478 62.100 -0.241 0.000 0.989 121 T CB 0.543 69.344 68.868 -0.111 0.000 1.004 121 T HN 0.374 nan 8.240 nan 0.000 0.455 122 Y N -0.564 119.695 120.300 -0.069 0.000 2.513 122 Y HA 0.610 5.159 4.550 -0.002 0.000 0.340 122 Y C 0.400 176.264 175.900 -0.059 0.000 1.055 122 Y CA -1.207 56.852 58.100 -0.069 0.000 1.020 122 Y CB 2.169 40.568 38.460 -0.102 0.000 1.301 122 Y HN 1.024 nan 8.280 nan 0.000 0.453 123 G N 2.721 111.585 108.800 0.105 0.000 2.698 123 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.360 123 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.360 123 G C -1.070 173.878 174.900 0.079 0.000 1.005 123 G CA -0.892 44.262 45.100 0.089 0.000 1.293 123 G HN 0.794 nan 8.290 nan 0.000 0.590 124 N N 0.893 119.619 118.700 0.043 0.000 2.438 124 N HA 0.413 5.151 4.740 -0.002 0.000 0.267 124 N C 1.465 176.998 175.510 0.038 0.000 1.222 124 N CA 1.990 55.060 53.050 0.033 0.000 0.930 124 N CB 0.583 39.082 38.487 0.020 0.000 1.083 124 N HN 1.915 nan 8.380 nan 0.000 0.476 125 G N 2.816 111.642 108.800 0.043 0.000 2.179 125 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.220 125 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.220 125 G C -0.315 174.619 174.900 0.056 0.000 0.990 125 G CA -0.183 44.944 45.100 0.045 0.000 0.646 125 G HN 0.620 nan 8.290 nan 0.000 0.517 126 D N 0.631 121.078 120.400 0.079 0.000 2.339 126 D HA 0.514 5.153 4.640 -0.002 0.000 0.245 126 D C 0.519 176.889 176.300 0.116 0.000 1.115 126 D CA 0.621 54.693 54.000 0.119 0.000 0.917 126 D CB 1.567 42.495 40.800 0.213 0.000 1.192 126 D HN 0.205 nan 8.370 nan 0.000 0.428 127 S N 1.046 116.819 115.700 0.121 0.000 2.499 127 S HA 0.408 4.877 4.470 -0.002 0.000 0.279 127 S C -0.677 173.994 174.600 0.119 0.000 1.219 127 S CA -0.855 57.397 58.200 0.087 0.000 1.062 127 S CB 0.431 63.671 63.200 0.068 0.000 0.978 127 S HN 0.325 nan 8.310 nan 0.000 0.489 128 L N 5.478 126.715 121.223 0.023 0.000 2.272 128 L HA 0.464 4.802 4.340 -0.002 0.000 0.289 128 L C 0.272 177.150 176.870 0.012 0.000 1.032 128 L CA -0.016 54.810 54.840 -0.023 0.000 0.810 128 L CB 0.843 42.803 42.059 -0.165 0.000 1.205 128 L HN 0.847 nan 8.230 nan 0.000 0.422 129 N N 3.533 122.259 118.700 0.044 0.000 2.744 129 N HA 0.017 4.756 4.740 -0.002 0.000 0.290 129 N C -0.286 175.241 175.510 0.029 0.000 1.206 129 N CA -0.058 53.013 53.050 0.035 0.000 1.119 129 N CB 0.109 38.622 38.487 0.043 0.000 1.449 129 N HN 0.856 nan 8.380 nan 0.000 0.514 130 T N -0.839 113.720 114.554 0.009 0.000 2.788 130 T HA 0.456 4.804 4.350 -0.002 0.000 0.287 130 T C 1.374 176.069 174.700 -0.009 0.000 1.007 130 T CA 0.157 62.257 62.100 0.000 0.000 1.005 130 T CB 1.602 70.453 68.868 -0.028 0.000 1.012 130 T HN 0.477 nan 8.240 nan 0.000 0.530 131 G N 0.823 109.610 108.800 -0.023 0.000 2.308 131 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.221 131 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.221 131 G C 0.958 175.847 174.900 -0.018 0.000 1.032 131 G CA 0.193 45.276 45.100 -0.028 0.000 0.623 131 G HN 0.659 nan 8.290 nan 0.000 0.506 132 K N 0.482 120.883 120.400 0.001 0.000 2.487 132 K HA 0.383 4.702 4.320 -0.002 0.000 0.192 132 K C 1.092 177.697 176.600 0.008 0.000 1.027 132 K CA 0.268 56.561 56.287 0.010 0.000 1.054 132 K CB 0.180 32.700 32.500 0.034 0.000 0.824 132 K HN 0.497 nan 8.250 nan 0.000 0.510 133 L N 0.994 122.215 121.223 -0.003 0.000 2.334 133 L HA 0.305 4.644 4.340 -0.002 0.000 0.272 133 L C 0.160 176.988 176.870 -0.070 0.000 1.020 133 L CA -0.919 53.906 54.840 -0.024 0.000 0.812 133 L CB 1.329 43.386 42.059 -0.003 0.000 1.264 133 L HN -0.205 nan 8.230 nan 0.000 0.439 134 K N 1.405 121.748 120.400 -0.096 0.000 2.298 134 K HA 0.162 4.481 4.320 -0.002 0.000 0.280 134 K C -0.596 175.899 176.600 -0.175 0.000 1.032 134 K CA -0.408 55.809 56.287 -0.117 0.000 0.958 134 K CB 0.431 32.864 32.500 -0.112 0.000 0.978 134 K HN 0.374 nan 8.250 nan 0.000 0.472 135 N N 2.224 120.827 118.700 -0.162 0.000 2.508 135 N HA 0.008 4.747 4.740 -0.002 0.000 0.264 135 N C -0.722 174.626 175.510 -0.269 0.000 1.216 135 N CA 0.320 53.246 53.050 -0.206 0.000 0.943 135 N CB 0.493 38.900 38.487 -0.134 0.000 1.113 135 N HN 0.515 nan 8.380 nan 0.000 0.447 136 D N -0.581 119.562 120.400 -0.428 0.000 3.012 136 D HA -0.186 4.453 4.640 -0.002 0.000 0.222 136 D C -0.698 175.306 176.300 -0.494 0.000 1.167 136 D CA 1.240 54.975 54.000 -0.441 0.000 0.854 136 D CB -0.773 39.977 40.800 -0.084 0.000 1.107 136 D HN 0.568 nan 8.370 nan 0.000 0.421 137 K N -0.850 119.148 120.400 -0.670 0.000 2.480 137 K HA 0.603 4.921 4.320 -0.002 0.000 0.258 137 K C -0.423 175.920 176.600 -0.429 0.000 0.990 137 K CA -0.909 55.141 56.287 -0.394 0.000 0.857 137 K CB 2.606 34.974 32.500 -0.219 0.000 1.384 137 K HN -0.219 nan 8.250 nan 0.000 0.446 138 V N 2.218 122.002 119.914 -0.216 0.000 2.372 138 V HA 0.119 4.237 4.120 -0.002 0.000 0.261 138 V C -0.194 175.781 176.094 -0.197 0.000 1.055 138 V CA -0.264 61.901 62.300 -0.225 0.000 0.930 138 V CB 0.837 32.507 31.823 -0.254 0.000 1.031 138 V HN 0.667 nan 8.190 nan 0.000 0.479 139 S N 5.894 121.480 115.700 -0.190 0.000 2.565 139 S HA 0.565 5.034 4.470 -0.002 0.000 0.274 139 S C 0.071 174.556 174.600 -0.192 0.000 1.309 139 S CA -0.610 57.475 58.200 -0.192 0.000 1.043 139 S CB 0.696 63.826 63.200 -0.117 0.000 0.939 139 S HN 0.681 nan 8.310 nan 0.000 0.504 140 R N 1.417 121.728 120.500 -0.314 0.000 2.599 140 R HA 0.622 4.961 4.340 -0.002 0.000 0.295 140 R C -1.391 174.680 176.300 -0.380 0.000 0.963 140 R CA -0.374 55.610 56.100 -0.194 0.000 0.883 140 R CB 1.275 31.514 30.300 -0.102 0.000 1.171 140 R HN 0.477 nan 8.270 nan 0.000 0.450 141 F N -0.052 119.971 119.950 0.122 0.000 2.603 141 F HA 0.330 4.857 4.527 -0.001 0.000 0.317 141 F C 0.018 175.957 175.800 0.231 0.000 1.066 141 F CA -1.040 57.070 58.000 0.182 0.000 0.941 141 F CB 1.809 40.966 39.000 0.262 0.000 1.291 141 F HN 0.252 nan 8.300 nan 0.000 0.472 142 D N 1.591 122.222 120.400 0.386 0.000 2.210 142 D HA 0.376 5.014 4.640 -0.002 0.000 0.249 142 D C -0.898 175.609 176.300 0.345 0.000 1.062 142 D CA 0.144 54.311 54.000 0.279 0.000 0.891 142 D CB 1.602 42.490 40.800 0.147 0.000 1.186 142 D HN 0.345 nan 8.370 nan 0.000 0.432 143 F N 0.252 120.319 119.950 0.194 0.000 2.576 143 F HA 0.696 5.221 4.527 -0.003 0.000 0.313 143 F C -1.499 174.373 175.800 0.121 0.000 1.078 143 F CA -1.071 57.024 58.000 0.157 0.000 0.921 143 F CB 1.167 40.295 39.000 0.214 0.000 1.232 143 F HN 0.137 nan 8.300 nan 0.000 0.459 144 I N 3.710 124.416 120.570 0.226 0.000 2.499 144 I HA 0.434 4.603 4.170 -0.002 0.000 0.288 144 I C -0.825 175.442 176.117 0.251 0.000 1.048 144 I CA -0.797 60.570 61.300 0.111 0.000 1.062 144 I CB 2.165 40.191 38.000 0.043 0.000 1.238 144 I HN 0.767 nan 8.210 nan 0.000 0.426 145 R N 6.128 126.778 120.500 0.249 0.000 2.294 145 R HA 0.608 4.946 4.340 -0.002 0.000 0.319 145 R C -1.135 175.213 176.300 0.080 0.000 0.984 145 R CA -0.281 55.919 56.100 0.167 0.000 0.861 145 R CB 1.310 31.704 30.300 0.157 0.000 1.104 145 R HN 0.655 nan 8.270 nan 0.000 0.451 146 Q N 3.632 123.462 119.800 0.051 0.000 2.495 146 Q HA 0.544 4.883 4.340 -0.002 0.000 0.287 146 Q C -1.020 174.990 176.000 0.016 0.000 1.078 146 Q CA -1.004 54.817 55.803 0.030 0.000 0.793 146 Q CB 2.852 31.608 28.738 0.029 0.000 1.459 146 Q HN 0.671 nan 8.270 nan 0.000 0.422 147 I N -3.012 117.565 120.570 0.011 0.000 2.769 147 I HA 0.513 4.681 4.170 -0.002 0.000 0.298 147 I C -0.877 175.242 176.117 0.004 0.000 1.128 147 I CA -0.951 60.352 61.300 0.004 0.000 1.031 147 I CB 2.369 40.369 38.000 0.000 0.000 1.235 147 I HN 0.414 nan 8.210 nan 0.000 0.423 148 E N 4.260 124.461 120.200 0.001 0.000 2.001 148 E HA 0.407 4.755 4.350 -0.002 0.000 0.279 148 E C -1.150 175.449 176.600 -0.002 0.000 1.045 148 E CA -0.512 55.888 56.400 -0.000 0.000 0.833 148 E CB 1.900 31.600 29.700 -0.001 0.000 1.077 148 E HN 0.424 nan 8.360 nan 0.000 0.397 149 V N 4.817 124.729 119.914 -0.003 0.000 2.357 149 V HA 0.172 4.290 4.120 -0.002 0.000 0.284 149 V C 0.018 176.109 176.094 -0.005 0.000 1.018 149 V CA -0.723 61.574 62.300 -0.006 0.000 0.841 149 V CB 1.118 32.936 31.823 -0.009 0.000 0.991 149 V HN 0.738 nan 8.190 nan 0.000 0.437 150 D N 3.016 123.413 120.400 -0.006 0.000 4.658 150 D HA -0.146 4.493 4.640 -0.002 0.000 0.304 150 D C 0.647 176.945 176.300 -0.003 0.000 2.363 150 D CA 1.356 55.353 54.000 -0.005 0.000 1.179 150 D CB -0.252 40.545 40.800 -0.005 0.000 1.091 150 D HN 0.956 nan 8.370 nan 0.000 1.274 151 G N 0.654 109.453 108.800 -0.002 0.000 2.605 151 G HA2 0.397 4.355 3.960 -0.002 0.000 0.301 151 G HA3 0.397 4.355 3.960 -0.002 0.000 0.301 151 G C -0.128 174.772 174.900 -0.000 0.000 0.881 151 G CA 0.601 45.700 45.100 -0.001 0.000 1.553 151 G HN 0.522 nan 8.290 nan 0.000 0.483 152 Q N 1.306 121.106 119.800 0.000 0.000 2.844 152 Q HA 0.223 4.562 4.340 -0.002 0.000 0.230 152 Q C -1.625 174.377 176.000 0.003 0.000 1.005 152 Q CA -0.572 55.232 55.803 0.002 0.000 1.020 152 Q CB 0.445 29.185 28.738 0.004 0.000 1.920 152 Q HN 0.377 nan 8.270 nan 0.000 0.488 153 L N 3.758 124.984 121.223 0.005 0.000 2.334 153 L HA 0.686 5.025 4.340 -0.002 0.000 0.277 153 L C -0.361 176.515 176.870 0.010 0.000 1.075 153 L CA -0.624 54.220 54.840 0.007 0.000 0.804 153 L CB 0.973 43.037 42.059 0.008 0.000 1.174 153 L HN 0.594 nan 8.230 nan 0.000 0.438 154 I N 0.755 121.332 120.570 0.011 0.000 2.509 154 I HA 0.278 4.446 4.170 -0.002 0.000 0.293 154 I C 0.179 176.307 176.117 0.017 0.000 1.020 154 I CA -0.082 61.227 61.300 0.015 0.000 1.088 154 I CB 2.234 40.242 38.000 0.012 0.000 1.267 154 I HN 0.460 nan 8.210 nan 0.000 0.430 155 T N 6.412 120.977 114.554 0.019 0.000 2.779 155 T HA 0.326 4.674 4.350 -0.002 0.000 0.296 155 T C 1.211 175.924 174.700 0.021 0.000 0.938 155 T CA 0.083 62.195 62.100 0.020 0.000 1.119 155 T CB 0.363 69.238 68.868 0.011 0.000 0.891 155 T HN 0.402 nan 8.240 nan 0.000 0.526 156 L N 2.419 123.658 121.223 0.026 0.000 2.425 156 L HA 0.417 4.756 4.340 -0.002 0.000 0.215 156 L C 1.013 177.903 176.870 0.032 0.000 1.065 156 L CA 0.232 55.087 54.840 0.024 0.000 0.842 156 L CB 0.349 42.419 42.059 0.017 0.000 1.033 156 L HN 0.618 nan 8.230 nan 0.000 0.474 157 E N -0.102 120.128 120.200 0.051 0.000 2.380 157 E HA 0.424 4.772 4.350 -0.002 0.000 0.281 157 E C -1.382 175.210 176.600 -0.013 0.000 0.999 157 E CA -0.522 55.919 56.400 0.068 0.000 0.800 157 E CB 2.177 31.967 29.700 0.149 0.000 1.228 157 E HN -0.038 nan 8.360 nan 0.000 0.436 158 S N 1.713 117.290 115.700 -0.204 0.000 2.579 158 S HA 0.973 5.441 4.470 -0.002 0.000 0.272 158 S C 0.072 174.245 174.600 -0.711 0.000 1.141 158 S CA 0.154 57.977 58.200 -0.627 0.000 0.843 158 S CB 1.806 64.824 63.200 -0.304 0.000 1.122 158 S HN 1.231 nan 8.310 nan 0.000 0.468 159 G N 1.072 109.270 108.800 -1.004 0.000 2.553 159 G HA2 0.278 4.237 3.960 -0.002 0.000 0.106 159 G HA3 0.278 4.237 3.960 -0.002 0.000 0.106 159 G C -1.749 173.122 174.900 -0.048 0.000 1.126 159 G CA -0.255 44.642 45.100 -0.339 0.000 1.075 159 G HN 0.952 nan 8.290 nan 0.000 0.472 160 E N -0.358 120.108 120.200 0.443 0.000 2.199 160 E HA 0.596 4.945 4.350 -0.002 0.000 0.265 160 E C -1.730 175.283 176.600 0.688 0.000 0.882 160 E CA -0.828 55.889 56.400 0.528 0.000 0.759 160 E CB 1.674 31.554 29.700 0.300 0.000 1.148 160 E HN 0.323 nan 8.360 nan 0.000 0.412 161 F N 3.916 124.117 119.950 0.419 0.000 2.391 161 F HA 0.305 4.831 4.527 -0.002 0.000 0.359 161 F C -0.468 175.361 175.800 0.049 0.000 1.122 161 F CA -0.320 57.677 58.000 -0.005 0.000 1.120 161 F CB 0.959 39.917 39.000 -0.068 0.000 1.142 161 F HN 0.431 nan 8.300 nan 0.000 0.483 162 Q N 4.174 123.633 119.800 -0.569 0.000 2.235 162 Q HA 0.717 5.055 4.340 -0.002 0.000 0.256 162 Q C -1.390 174.205 176.000 -0.675 0.000 0.951 162 Q CA -1.098 54.464 55.803 -0.402 0.000 0.890 162 Q CB 2.774 31.431 28.738 -0.135 0.000 1.279 162 Q HN 0.482 nan 8.270 nan 0.000 0.444 163 V N 2.327 122.020 119.914 -0.369 0.000 2.569 163 V HA 0.265 4.384 4.120 -0.002 0.000 0.301 163 V C -1.589 174.406 176.094 -0.164 0.000 1.044 163 V CA -0.862 61.273 62.300 -0.274 0.000 0.874 163 V CB 1.185 32.921 31.823 -0.145 0.000 1.002 163 V HN 0.671 nan 8.190 nan 0.000 0.424 164 Y N 4.618 124.776 120.300 -0.237 0.000 2.341 164 Y HA 0.635 5.183 4.550 -0.003 0.000 0.337 164 Y C 0.004 175.837 175.900 -0.111 0.000 1.014 164 Y CA -0.407 57.570 58.100 -0.205 0.000 1.111 164 Y CB 1.407 39.740 38.460 -0.210 0.000 1.194 164 Y HN 0.610 nan 8.280 nan 0.000 0.462 165 K N 5.634 125.794 120.400 -0.400 0.000 2.324 165 K HA 0.465 4.783 4.320 -0.002 0.000 0.253 165 K C -1.266 175.188 176.600 -0.243 0.000 0.932 165 K CA -0.489 55.660 56.287 -0.229 0.000 0.799 165 K CB 1.502 33.878 32.500 -0.207 0.000 1.154 165 K HN 0.884 nan 8.250 nan 0.000 0.425 166 Q N 0.646 120.393 119.800 -0.088 0.000 3.017 166 Q HA 0.313 4.651 4.340 -0.002 0.000 0.299 166 Q C 0.433 176.370 176.000 -0.106 0.000 1.046 166 Q CA -0.837 54.941 55.803 -0.042 0.000 0.821 166 Q CB 1.770 30.558 28.738 0.084 0.000 1.481 166 Q HN 0.638 nan 8.270 nan 0.000 0.494 167 S N -0.207 115.415 115.700 -0.131 0.000 2.425 167 S HA -0.015 4.454 4.470 -0.002 0.000 0.225 167 S C 0.777 175.040 174.600 -0.562 0.000 1.024 167 S CA 0.758 58.738 58.200 -0.367 0.000 0.951 167 S CB 0.027 62.937 63.200 -0.483 0.000 0.796 167 S HN 0.434 nan 8.310 nan 0.000 0.498 168 H N 0.161 119.228 119.070 -0.004 0.000 3.078 168 H HA 0.393 4.947 4.556 -0.002 0.000 0.263 168 H C 0.145 175.386 175.328 -0.145 0.000 1.177 168 H CA 0.252 56.296 56.048 -0.007 0.000 1.128 168 H CB 0.486 30.301 29.762 0.088 0.000 1.623 168 H HN 0.395 nan 8.280 nan 0.000 0.592 169 S N 0.288 115.889 115.700 -0.165 0.000 2.615 169 S HA 0.830 5.299 4.470 -0.002 0.000 0.269 169 S C -1.131 173.308 174.600 -0.268 0.000 1.161 169 S CA -0.385 57.527 58.200 -0.479 0.000 0.817 169 S CB 2.933 65.651 63.200 -0.804 0.000 1.131 169 S HN 0.352 nan 8.310 nan 0.000 0.467 170 A N 0.079 122.722 122.820 -0.295 0.000 2.583 170 A HA 0.705 5.023 4.320 -0.002 0.000 0.292 170 A C -1.884 175.648 177.584 -0.088 0.000 1.045 170 A CA -0.615 51.357 52.037 -0.109 0.000 0.672 170 A CB 0.648 19.589 19.000 -0.098 0.000 1.283 170 A HN 2.108 nan 8.150 nan 0.000 0.419 171 L N -1.171 120.063 121.223 0.018 0.000 2.376 171 L HA 1.013 5.351 4.340 -0.002 0.000 0.258 171 L C -0.067 176.796 176.870 -0.011 0.000 1.013 171 L CA -0.193 54.659 54.840 0.020 0.000 0.822 171 L CB 1.727 43.823 42.059 0.061 0.000 1.388 171 L HN 1.148 nan 8.230 nan 0.000 0.413 172 T N -0.883 113.622 114.554 -0.082 0.000 2.940 172 T HA 0.988 5.337 4.350 -0.002 0.000 0.288 172 T C -0.281 174.243 174.700 -0.293 0.000 1.033 172 T CA -0.038 61.871 62.100 -0.318 0.000 1.033 172 T CB 1.674 70.385 68.868 -0.262 0.000 1.079 172 T HN 1.445 nan 8.240 nan 0.000 0.496 173 A N 1.292 123.771 122.820 -0.570 0.000 2.587 173 A HA 0.803 5.122 4.320 -0.002 0.000 0.293 173 A C -1.757 175.407 177.584 -0.701 0.000 1.087 173 A CA -0.979 50.793 52.037 -0.442 0.000 0.692 173 A CB 1.291 20.251 19.000 -0.067 0.000 1.291 173 A HN 0.744 nan 8.150 nan 0.000 0.407 174 F N 0.370 120.108 119.950 -0.353 0.000 2.507 174 F HA 0.534 5.059 4.527 -0.002 0.000 0.328 174 F C 0.164 175.946 175.800 -0.031 0.000 1.136 174 F CA -0.284 57.623 58.000 -0.155 0.000 0.930 174 F CB 2.573 41.452 39.000 -0.201 0.000 1.166 174 F HN 0.552 nan 8.300 nan 0.000 0.436 175 Q N 2.922 122.983 119.800 0.436 0.000 2.465 175 Q HA 0.331 4.669 4.340 -0.002 0.000 0.237 175 Q C -0.644 175.645 176.000 0.481 0.000 1.051 175 Q CA -0.221 55.874 55.803 0.488 0.000 0.874 175 Q CB 0.880 29.885 28.738 0.446 0.000 1.207 175 Q HN 0.617 nan 8.270 nan 0.000 0.508 176 T N 4.079 118.867 114.554 0.389 0.000 2.870 176 T HA 0.135 4.484 4.350 -0.002 0.000 0.300 176 T C 0.517 175.325 174.700 0.180 0.000 0.989 176 T CA -0.294 61.990 62.100 0.307 0.000 1.139 176 T CB 0.703 69.704 68.868 0.221 0.000 0.920 176 T HN 0.545 nan 8.240 nan 0.000 0.537 177 E N 1.679 121.938 120.200 0.098 0.000 2.421 177 E HA 0.123 4.472 4.350 -0.002 0.000 0.209 177 E C 0.224 176.839 176.600 0.024 0.000 0.871 177 E CA 0.409 56.840 56.400 0.053 0.000 1.064 177 E CB 0.752 30.468 29.700 0.027 0.000 1.075 177 E HN 0.645 nan 8.360 nan 0.000 0.513 178 Q N 0.665 120.468 119.800 0.004 0.000 2.284 178 Q HA 0.520 4.859 4.340 -0.002 0.000 0.269 178 Q C -0.642 175.363 176.000 0.007 0.000 1.026 178 Q CA -0.429 55.372 55.803 -0.002 0.000 0.831 178 Q CB 3.020 31.743 28.738 -0.025 0.000 1.322 178 Q HN 0.091 nan 8.270 nan 0.000 0.419 179 I N -1.870 118.711 120.570 0.018 0.000 2.846 179 I HA 0.492 4.661 4.170 -0.002 0.000 0.307 179 I C -0.410 175.718 176.117 0.018 0.000 1.053 179 I CA -1.111 60.203 61.300 0.023 0.000 1.050 179 I CB 1.993 40.010 38.000 0.028 0.000 1.239 179 I HN 0.572 nan 8.210 nan 0.000 0.439 180 Q N 2.736 122.548 119.800 0.020 0.000 2.330 180 Q HA 0.002 4.341 4.340 -0.002 0.000 0.279 180 Q C -0.399 175.617 176.000 0.028 0.000 1.024 180 Q CA 0.109 55.927 55.803 0.025 0.000 0.900 180 Q CB 0.623 29.376 28.738 0.025 0.000 1.221 180 Q HN 0.779 nan 8.270 nan 0.000 0.396 181 D N 1.110 121.533 120.400 0.037 0.000 2.419 181 D HA -0.089 4.549 4.640 -0.002 0.000 0.236 181 D C 0.907 177.231 176.300 0.040 0.000 1.165 181 D CA 0.899 54.923 54.000 0.041 0.000 0.882 181 D CB 0.877 41.712 40.800 0.058 0.000 1.201 181 D HN 0.598 nan 8.370 nan 0.000 0.443 182 S N 2.065 117.785 115.700 0.033 0.000 2.387 182 S HA -0.134 4.335 4.470 -0.002 0.000 0.226 182 S C 1.249 175.864 174.600 0.025 0.000 1.026 182 S CA 0.606 58.820 58.200 0.024 0.000 0.972 182 S CB -0.137 63.074 63.200 0.018 0.000 0.814 182 S HN 0.585 nan 8.310 nan 0.000 0.477 183 E N 0.298 120.525 120.200 0.044 0.000 2.364 183 E HA 0.184 4.532 4.350 -0.002 0.000 0.196 183 E C 0.120 176.761 176.600 0.068 0.000 0.990 183 E CA 0.379 56.807 56.400 0.047 0.000 0.886 183 E CB 0.036 29.769 29.700 0.055 0.000 0.866 183 E HN 0.608 nan 8.360 nan 0.000 0.493 184 H N 0.630 119.700 119.070 0.000 0.000 2.782 184 H HA 0.210 4.765 4.556 -0.002 0.000 0.347 184 H C -0.916 174.412 175.328 -0.000 0.000 1.038 184 H CA -0.499 55.549 56.048 -0.000 0.000 1.255 184 H CB 1.713 31.475 29.762 -0.000 0.000 1.623 184 H HN -0.102 nan 8.280 nan 0.000 0.525 185 S N 2.714 118.394 115.700 -0.035 0.000 2.400 185 S HA 0.462 4.930 4.470 -0.002 0.000 0.295 185 S C 1.040 175.757 174.600 0.194 0.000 1.113 185 S CA 0.357 58.586 58.200 0.049 0.000 1.064 185 S CB 0.364 63.539 63.200 -0.041 0.000 0.990 185 S HN 0.967 nan 8.310 nan 0.000 0.502 186 G N 2.290 111.203 108.800 0.189 0.000 2.273 186 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.162 186 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.162 186 G C -0.277 174.675 174.900 0.086 0.000 1.006 186 G CA -0.324 44.866 45.100 0.149 0.000 0.704 186 G HN 0.818 nan 8.290 nan 0.000 0.487 187 K N 1.006 121.467 120.400 0.102 0.000 2.376 187 K HA 0.704 5.023 4.320 -0.002 0.000 0.257 187 K C -0.176 176.442 176.600 0.031 0.000 0.939 187 K CA -0.931 55.370 56.287 0.024 0.000 0.809 187 K CB 0.633 33.128 32.500 -0.008 0.000 1.121 187 K HN 0.008 nan 8.250 nan 0.000 0.425 188 M N 3.315 122.921 119.600 0.010 0.000 2.423 188 M HA 0.394 4.873 4.480 -0.002 0.000 0.335 188 M C -0.499 175.804 176.300 0.005 0.000 1.177 188 M CA -0.954 54.351 55.300 0.008 0.000 1.038 188 M CB 1.513 34.112 32.600 -0.002 0.000 1.641 188 M HN 0.289 nan 8.290 nan 0.000 0.455 189 V N 1.431 121.350 119.914 0.009 0.000 2.735 189 V HA 0.634 4.753 4.120 -0.002 0.000 0.310 189 V C -0.152 175.948 176.094 0.010 0.000 1.061 189 V CA -1.277 61.028 62.300 0.009 0.000 0.913 189 V CB 2.089 33.919 31.823 0.013 0.000 1.005 189 V HN 0.981 nan 8.190 nan 0.000 0.428 190 A N 4.267 127.093 122.820 0.009 0.000 2.451 190 A HA 0.574 4.893 4.320 -0.002 0.000 0.266 190 A C -0.026 177.570 177.584 0.020 0.000 1.119 190 A CA 0.264 52.309 52.037 0.013 0.000 0.786 190 A CB -0.104 18.903 19.000 0.011 0.000 1.061 190 A HN 0.744 nan 8.150 nan 0.000 0.503 191 K N 2.904 123.321 120.400 0.028 0.000 2.589 191 K HA 0.294 4.612 4.320 -0.002 0.000 0.253 191 K C -1.135 175.497 176.600 0.053 0.000 0.974 191 K CA -0.469 55.839 56.287 0.035 0.000 0.835 191 K CB 1.167 33.686 32.500 0.032 0.000 1.272 191 K HN 0.811 nan 8.250 nan 0.000 0.444 192 R N 3.446 123.980 120.500 0.057 0.000 2.229 192 R HA 0.285 4.624 4.340 -0.002 0.000 0.332 192 R C -0.638 175.717 176.300 0.093 0.000 0.989 192 R CA -0.554 55.596 56.100 0.083 0.000 0.842 192 R CB 1.628 31.973 30.300 0.074 0.000 1.119 192 R HN 0.544 nan 8.270 nan 0.000 0.456 193 Q N 2.191 122.067 119.800 0.128 0.000 2.389 193 Q HA 0.416 4.755 4.340 -0.002 0.000 0.277 193 Q C -1.613 174.512 176.000 0.209 0.000 1.082 193 Q CA -0.800 55.075 55.803 0.120 0.000 0.810 193 Q CB 2.954 31.730 28.738 0.063 0.000 1.374 193 Q HN 0.442 nan 8.270 nan 0.000 0.422 194 F N 2.682 122.631 119.950 -0.001 0.000 2.518 194 F HA 0.591 5.117 4.527 -0.001 0.000 0.323 194 F C -1.067 174.681 175.800 -0.087 0.000 1.129 194 F CA -0.446 57.570 58.000 0.026 0.000 0.920 194 F CB 1.120 40.146 39.000 0.043 0.000 1.160 194 F HN 0.505 nan 8.300 nan 0.000 0.440 195 R N 6.076 126.235 120.500 -0.568 0.000 2.698 195 R HA 0.611 4.949 4.340 -0.002 0.000 0.275 195 R C -2.111 174.034 176.300 -0.259 0.000 1.001 195 R CA -0.981 54.962 56.100 -0.262 0.000 0.896 195 R CB 1.530 31.762 30.300 -0.113 0.000 1.218 195 R HN 0.422 nan 8.270 nan 0.000 0.462 196 I N 2.744 123.350 120.570 0.059 0.000 2.395 196 I HA 0.271 4.440 4.170 -0.002 0.000 0.289 196 I C 1.075 177.227 176.117 0.058 0.000 1.023 196 I CA 0.009 61.283 61.300 -0.042 0.000 1.350 196 I CB 0.831 38.792 38.000 -0.065 0.000 1.409 196 I HN 1.021 nan 8.210 nan 0.000 0.507 197 G N 5.918 114.764 108.800 0.077 0.000 3.199 197 G HA2 0.058 4.017 3.960 -0.002 0.000 0.184 197 G HA3 0.058 4.017 3.960 -0.002 0.000 0.184 197 G C -0.077 174.881 174.900 0.097 0.000 1.974 197 G CA -0.103 45.101 45.100 0.174 0.000 0.885 197 G HN 0.512 nan 8.290 nan 0.000 0.575 198 D N 0.533 120.989 120.400 0.092 0.000 2.345 198 D HA 0.392 5.030 4.640 -0.002 0.000 0.247 198 D C -0.339 175.982 176.300 0.035 0.000 1.108 198 D CA 0.406 54.445 54.000 0.066 0.000 0.894 198 D CB 1.819 42.657 40.800 0.064 0.000 1.203 198 D HN 0.053 nan 8.370 nan 0.000 0.430 199 I N 1.831 122.433 120.570 0.052 0.000 2.448 199 I HA 0.487 4.656 4.170 -0.002 0.000 0.281 199 I C -0.004 176.144 176.117 0.052 0.000 1.027 199 I CA -0.394 60.931 61.300 0.041 0.000 1.111 199 I CB 1.421 39.480 38.000 0.098 0.000 1.236 199 I HN 0.287 nan 8.210 nan 0.000 0.452 200 A N 4.353 127.097 122.820 -0.127 0.000 2.504 200 A HA 1.064 5.382 4.320 -0.002 0.000 0.285 200 A C -0.098 177.150 177.584 -0.560 0.000 1.261 200 A CA -0.272 51.663 52.037 -0.169 0.000 0.741 200 A CB 1.701 20.674 19.000 -0.046 0.000 1.327 200 A HN 0.941 nan 8.150 nan 0.000 0.441 201 G N -0.953 107.625 108.800 -0.370 0.000 2.293 201 G HA2 0.271 4.229 3.960 -0.002 0.000 0.282 201 G HA3 0.271 4.229 3.960 -0.002 0.000 0.282 201 G C -0.813 174.027 174.900 -0.100 0.000 1.299 201 G CA -0.121 44.772 45.100 -0.344 0.000 1.018 201 G HN 0.993 nan 8.290 nan 0.000 0.478 202 E N 1.004 121.251 120.200 0.080 0.000 1.861 202 E HA 0.224 4.573 4.350 -0.002 0.000 0.263 202 E C -0.048 176.684 176.600 0.221 0.000 1.137 202 E CA -0.499 55.993 56.400 0.153 0.000 0.944 202 E CB -0.392 29.410 29.700 0.171 0.000 1.092 202 E HN 0.444 nan 8.360 nan 0.000 0.420 203 H N 2.769 121.905 119.070 0.110 0.000 3.070 203 H HA -0.011 4.544 4.556 -0.002 0.000 0.313 203 H C -0.011 175.223 175.328 -0.156 0.000 0.997 203 H CA 0.432 56.339 56.048 -0.235 0.000 1.438 203 H CB 0.623 29.909 29.762 -0.793 0.000 1.455 203 H HN 0.360 nan 8.280 nan 0.000 0.575 204 T N 2.867 117.390 114.554 -0.052 0.000 2.870 204 T HA 0.003 4.352 4.350 -0.002 0.000 0.300 204 T C 0.818 175.581 174.700 0.105 0.000 0.989 204 T CA -0.247 61.865 62.100 0.020 0.000 1.139 204 T CB 0.702 69.569 68.868 -0.001 0.000 0.920 204 T HN 0.492 nan 8.240 nan 0.000 0.537 205 S N 2.269 118.046 115.700 0.129 0.000 2.531 205 S HA 0.125 4.594 4.470 -0.002 0.000 0.279 205 S C 1.019 175.709 174.600 0.150 0.000 1.305 205 S CA -0.739 57.569 58.200 0.180 0.000 1.058 205 S CB -0.162 63.119 63.200 0.134 0.000 0.899 205 S HN 0.634 nan 8.310 nan 0.000 0.493 206 F N 3.944 123.926 119.950 0.054 0.000 2.216 206 F HA -0.066 4.460 4.527 -0.002 0.000 0.300 206 F C 1.703 177.519 175.800 0.027 0.000 1.085 206 F CA 1.736 59.759 58.000 0.039 0.000 1.326 206 F CB 0.030 39.042 39.000 0.020 0.000 1.027 206 F HN 0.635 nan 8.300 nan 0.000 0.497 207 D N 0.019 120.493 120.400 0.123 0.000 2.347 207 D HA -0.051 4.587 4.640 -0.002 0.000 0.215 207 D C 1.150 177.421 176.300 -0.047 0.000 0.976 207 D CA 0.795 54.816 54.000 0.035 0.000 0.884 207 D CB -0.092 40.764 40.800 0.095 0.000 0.915 207 D HN 0.400 nan 8.370 nan 0.000 0.526 208 K N 0.291 120.661 120.400 -0.051 0.000 2.537 208 K HA 0.246 4.565 4.320 -0.002 0.000 0.206 208 K C 0.260 176.785 176.600 -0.125 0.000 1.041 208 K CA -0.193 56.054 56.287 -0.067 0.000 1.090 208 K CB 1.074 33.560 32.500 -0.024 0.000 0.833 208 K HN -0.025 nan 8.250 nan 0.000 0.493 209 L N 1.948 123.059 121.223 -0.186 0.000 2.453 209 L HA 0.231 4.570 4.340 -0.002 0.000 0.261 209 L C -1.928 174.762 176.870 -0.300 0.000 1.179 209 L CA -1.957 52.727 54.840 -0.259 0.000 0.813 209 L CB 0.010 41.930 42.059 -0.231 0.000 1.110 209 L HN -0.068 nan 8.230 nan 0.000 0.466 210 P HA 0.069 nan 4.420 nan 0.000 0.271 210 P C -0.340 176.844 177.300 -0.193 0.000 1.233 210 P CA -0.216 62.653 63.100 -0.385 0.000 0.789 210 P CB 0.606 31.934 31.700 -0.620 0.000 0.951 211 E N -0.827 119.318 120.200 -0.092 0.000 2.472 211 E HA 0.277 4.625 4.350 -0.002 0.000 0.196 211 E C 0.659 177.289 176.600 0.049 0.000 1.033 211 E CA -0.026 56.365 56.400 -0.015 0.000 0.886 211 E CB 0.283 29.969 29.700 -0.023 0.000 0.944 211 E HN 0.615 nan 8.360 nan 0.000 0.492 212 G N -1.286 107.558 108.800 0.074 0.000 2.649 212 G HA2 0.546 4.504 3.960 -0.002 0.000 0.290 212 G HA3 0.546 4.504 3.960 -0.002 0.000 0.290 212 G C -0.356 174.646 174.900 0.169 0.000 1.426 212 G CA -0.291 44.874 45.100 0.108 0.000 0.794 212 G HN 0.287 nan 8.290 nan 0.000 0.483 213 G N -0.935 107.944 108.800 0.131 0.000 2.746 213 G HA2 0.146 4.105 3.960 -0.002 0.000 0.685 213 G HA3 0.146 4.105 3.960 -0.002 0.000 0.685 213 G C -0.661 174.333 174.900 0.156 0.000 1.350 213 G CA -0.364 44.814 45.100 0.130 0.000 0.837 213 G HN 0.884 nan 8.290 nan 0.000 0.564 214 R N 0.084 120.637 120.500 0.087 0.000 2.422 214 R HA 0.640 4.979 4.340 -0.002 0.000 0.307 214 R C 0.197 176.511 176.300 0.023 0.000 1.004 214 R CA -0.118 55.990 56.100 0.013 0.000 0.882 214 R CB 1.788 32.071 30.300 -0.027 0.000 1.164 214 R HN 1.185 nan 8.270 nan 0.000 0.489 215 A N 2.421 125.263 122.820 0.037 0.000 2.302 215 A HA 0.332 4.651 4.320 -0.002 0.000 0.295 215 A C 0.385 177.908 177.584 -0.103 0.000 1.235 215 A CA -0.432 51.598 52.037 -0.012 0.000 0.876 215 A CB 0.310 19.389 19.000 0.131 0.000 1.133 215 A HN 0.675 nan 8.150 nan 0.000 0.533 216 T N 0.674 115.143 114.554 -0.141 0.000 2.837 216 T HA 0.626 4.975 4.350 -0.002 0.000 0.285 216 T C -0.614 173.997 174.700 -0.149 0.000 0.984 216 T CA -0.227 61.846 62.100 -0.045 0.000 1.049 216 T CB 0.447 69.311 68.868 -0.007 0.000 0.947 216 T HN 0.396 nan 8.240 nan 0.000 0.472 217 Y N 0.800 121.162 120.300 0.105 0.000 2.429 217 Y HA 0.638 5.187 4.550 -0.003 0.000 0.342 217 Y C 0.826 176.792 175.900 0.110 0.000 1.004 217 Y CA -1.348 56.828 58.100 0.127 0.000 1.075 217 Y CB 2.024 40.587 38.460 0.172 0.000 1.214 217 Y HN 0.438 nan 8.280 nan 0.000 0.455 218 R N 1.413 122.055 120.500 0.236 0.000 2.621 218 R HA 0.768 5.106 4.340 -0.002 0.000 0.292 218 R C -0.381 176.015 176.300 0.161 0.000 0.969 218 R CA -0.743 55.457 56.100 0.165 0.000 0.887 218 R CB 2.217 32.585 30.300 0.114 0.000 1.180 218 R HN 0.962 nan 8.270 nan 0.000 0.450 219 G N 0.531 109.410 108.800 0.131 0.000 2.529 219 G HA2 0.203 4.161 3.960 -0.002 0.000 0.238 219 G HA3 0.203 4.161 3.960 -0.002 0.000 0.238 219 G C -1.252 173.693 174.900 0.075 0.000 1.207 219 G CA -0.335 44.839 45.100 0.123 0.000 0.928 219 G HN 0.366 nan 8.290 nan 0.000 0.495 220 T N 0.457 115.014 114.554 0.006 0.000 2.895 220 T HA 0.722 5.071 4.350 -0.002 0.000 0.283 220 T C -0.270 174.392 174.700 -0.063 0.000 1.014 220 T CA 0.373 62.455 62.100 -0.029 0.000 1.037 220 T CB 1.571 70.384 68.868 -0.091 0.000 1.006 220 T HN 1.339 nan 8.240 nan 0.000 0.468 221 A N 2.829 125.651 122.820 0.002 0.000 2.335 221 A HA 0.792 5.110 4.320 -0.002 0.000 0.304 221 A C -0.972 176.644 177.584 0.052 0.000 1.118 221 A CA -0.843 51.168 52.037 -0.043 0.000 0.757 221 A CB 0.345 19.300 19.000 -0.075 0.000 1.188 221 A HN 0.779 nan 8.150 nan 0.000 0.460 222 F N 0.960 120.854 119.950 -0.093 0.000 2.529 222 F HA 0.887 5.412 4.527 -0.003 0.000 0.320 222 F C 0.249 175.987 175.800 -0.104 0.000 1.118 222 F CA -0.710 57.242 58.000 -0.081 0.000 0.915 222 F CB 1.315 40.288 39.000 -0.045 0.000 1.161 222 F HN 0.696 nan 8.300 nan 0.000 0.445 223 G N 0.369 109.054 108.800 -0.192 0.000 3.175 223 G HA2 0.453 4.411 3.960 -0.002 0.000 0.255 223 G HA3 0.453 4.411 3.960 -0.002 0.000 0.255 223 G C -1.234 173.085 174.900 -0.967 0.000 1.352 223 G CA -1.138 43.590 45.100 -0.620 0.000 1.037 223 G HN 0.803 nan 8.290 nan 0.000 0.556 224 S N 0.126 115.158 115.700 -1.113 0.000 2.515 224 S HA 0.264 4.732 4.470 -0.002 0.000 0.285 224 S C 0.187 174.619 174.600 -0.279 0.000 1.265 224 S CA 0.621 58.417 58.200 -0.674 0.000 1.079 224 S CB -0.239 62.792 63.200 -0.282 0.000 0.877 224 S HN 0.497 nan 8.310 nan 0.000 0.493 225 D N 1.911 122.218 120.400 -0.157 0.000 3.041 225 D HA -0.144 4.495 4.640 -0.002 0.000 0.220 225 D C -0.610 175.653 176.300 -0.062 0.000 1.157 225 D CA 1.532 55.493 54.000 -0.064 0.000 0.876 225 D CB -1.068 39.707 40.800 -0.041 0.000 1.107 225 D HN 0.661 nan 8.370 nan 0.000 0.422 226 D N -0.875 119.477 120.400 -0.080 0.000 2.318 226 D HA 0.485 5.123 4.640 -0.002 0.000 0.233 226 D C -0.308 176.002 176.300 0.016 0.000 1.348 226 D CA -0.074 53.904 54.000 -0.037 0.000 0.983 226 D CB 0.606 41.375 40.800 -0.052 0.000 1.416 226 D HN -0.023 nan 8.370 nan 0.000 0.558 227 A N 2.027 124.872 122.820 0.041 0.000 2.545 227 A HA 0.520 4.839 4.320 -0.002 0.000 0.277 227 A C 1.345 178.975 177.584 0.078 0.000 1.301 227 A CA 0.262 52.352 52.037 0.088 0.000 0.935 227 A CB 0.278 19.284 19.000 0.009 0.000 1.093 227 A HN 0.424 nan 8.150 nan 0.000 0.519 228 G N -0.317 108.520 108.800 0.061 0.000 3.337 228 G HA2 0.406 4.364 3.960 -0.002 0.000 0.246 228 G HA3 0.406 4.364 3.960 -0.002 0.000 0.246 228 G C 0.682 175.632 174.900 0.084 0.000 1.131 228 G CA 0.458 45.594 45.100 0.060 0.000 0.773 228 G HN 0.637 nan 8.290 nan 0.000 0.544 229 G N 0.384 109.233 108.800 0.082 0.000 2.483 229 G HA2 0.461 4.420 3.960 -0.002 0.000 0.248 229 G HA3 0.461 4.420 3.960 -0.002 0.000 0.248 229 G C -0.357 174.591 174.900 0.080 0.000 1.248 229 G CA -0.489 44.655 45.100 0.073 0.000 0.838 229 G HN 0.223 nan 8.290 nan 0.000 0.566 230 K N 1.081 121.530 120.400 0.081 0.000 2.307 230 K HA 0.334 4.653 4.320 -0.002 0.000 0.263 230 K C -1.170 175.444 176.600 0.024 0.000 0.973 230 K CA -0.819 55.518 56.287 0.083 0.000 0.846 230 K CB 2.141 34.746 32.500 0.174 0.000 1.100 230 K HN 0.238 nan 8.250 nan 0.000 0.438 231 L N 2.619 123.861 121.223 0.032 0.000 2.296 231 L HA 0.435 4.774 4.340 -0.002 0.000 0.286 231 L C -0.942 175.968 176.870 0.067 0.000 1.023 231 L CA 0.167 55.019 54.840 0.020 0.000 0.812 231 L CB 1.502 43.554 42.059 -0.011 0.000 1.223 231 L HN 0.552 nan 8.230 nan 0.000 0.421 232 T N 4.887 119.485 114.554 0.073 0.000 2.824 232 T HA 0.521 4.870 4.350 -0.002 0.000 0.282 232 T C -1.502 173.310 174.700 0.185 0.000 0.993 232 T CA -0.313 61.855 62.100 0.113 0.000 0.967 232 T CB 1.186 70.090 68.868 0.060 0.000 0.960 232 T HN 0.438 nan 8.240 nan 0.000 0.441 233 Y N 1.160 121.500 120.300 0.067 0.000 2.504 233 Y HA 0.542 5.090 4.550 -0.003 0.000 0.344 233 Y C -0.751 175.244 175.900 0.158 0.000 1.023 233 Y CA -0.575 57.560 58.100 0.058 0.000 1.020 233 Y CB 2.215 40.671 38.460 -0.008 0.000 1.282 233 Y HN 0.656 nan 8.280 nan 0.000 0.454 234 T N 6.454 120.786 114.554 -0.370 0.000 2.848 234 T HA 0.592 4.941 4.350 -0.002 0.000 0.285 234 T C -0.865 173.646 174.700 -0.315 0.000 0.995 234 T CA -0.476 61.513 62.100 -0.185 0.000 0.970 234 T CB 0.819 69.587 68.868 -0.166 0.000 0.976 234 T HN 0.419 nan 8.240 nan 0.000 0.441 235 I N 2.790 123.281 120.570 -0.131 0.000 2.362 235 I HA 0.292 4.461 4.170 -0.002 0.000 0.289 235 I C -0.449 175.390 176.117 -0.462 0.000 0.994 235 I CA -0.741 60.366 61.300 -0.321 0.000 1.158 235 I CB 1.536 39.298 38.000 -0.397 0.000 1.315 235 I HN 0.520 nan 8.210 nan 0.000 0.451 236 D N 6.309 126.499 120.400 -0.349 0.000 2.396 236 D HA 0.175 4.814 4.640 -0.002 0.000 0.225 236 D C 0.451 176.624 176.300 -0.212 0.000 1.121 236 D CA -0.247 53.618 54.000 -0.224 0.000 0.853 236 D CB 0.750 41.484 40.800 -0.110 0.000 1.043 236 D HN 0.259 nan 8.370 nan 0.000 0.500 237 F N 2.293 122.252 119.950 0.014 0.000 2.558 237 F HA 0.074 4.600 4.527 -0.002 0.000 0.298 237 F C 2.308 178.096 175.800 -0.020 0.000 1.119 237 F CA 0.500 58.498 58.000 -0.003 0.000 1.451 237 F CB -0.214 38.780 39.000 -0.009 0.000 1.091 237 F HN 0.512 nan 8.300 nan 0.000 0.563 238 A N -0.197 122.700 122.820 0.128 0.000 1.874 238 A HA 0.154 4.472 4.320 -0.002 0.000 0.214 238 A C 2.312 179.923 177.584 0.045 0.000 1.189 238 A CA 1.288 53.368 52.037 0.071 0.000 0.615 238 A CB -1.012 18.017 19.000 0.049 0.000 0.830 238 A HN 0.219 nan 8.150 nan 0.000 0.443 239 A N -1.283 121.552 122.820 0.025 0.000 2.169 239 A HA 0.221 4.540 4.320 -0.002 0.000 0.212 239 A C 1.062 178.661 177.584 0.025 0.000 1.153 239 A CA 0.824 52.870 52.037 0.016 0.000 0.756 239 A CB -0.391 18.606 19.000 -0.004 0.000 0.813 239 A HN 0.451 nan 8.150 nan 0.000 0.471 240 K N -0.456 119.960 120.400 0.027 0.000 3.156 240 K HA -0.199 4.120 4.320 -0.002 0.000 0.266 240 K C -0.706 175.915 176.600 0.035 0.000 0.966 240 K CA 0.981 57.295 56.287 0.046 0.000 0.719 240 K CB -1.395 31.164 32.500 0.098 0.000 1.333 240 K HN 0.790 nan 8.250 nan 0.000 0.468 241 Q N -0.741 119.047 119.800 -0.020 0.000 2.387 241 Q HA 0.659 4.997 4.340 -0.002 0.000 0.273 241 Q C 0.158 176.116 176.000 -0.069 0.000 1.089 241 Q CA -0.790 55.003 55.803 -0.016 0.000 0.824 241 Q CB 2.495 31.223 28.738 -0.017 0.000 1.367 241 Q HN 0.285 nan 8.270 nan 0.000 0.443 242 G N 1.391 110.178 108.800 -0.022 0.000 2.533 242 G HA2 0.674 4.632 3.960 -0.002 0.000 0.304 242 G HA3 0.674 4.632 3.960 -0.002 0.000 0.304 242 G C -1.372 173.407 174.900 -0.201 0.000 1.263 242 G CA -0.459 44.558 45.100 -0.138 0.000 0.964 242 G HN 0.677 nan 8.290 nan 0.000 0.479 243 N N -0.357 117.915 118.700 -0.714 0.000 2.815 243 N HA 0.638 5.376 4.740 -0.002 0.000 0.253 243 N C -0.432 174.682 175.510 -0.660 0.000 1.202 243 N CA -0.128 52.660 53.050 -0.437 0.000 0.925 243 N CB 1.597 39.976 38.487 -0.179 0.000 1.622 243 N HN 1.063 nan 8.380 nan 0.000 0.497 244 G N 0.398 109.091 108.800 -0.177 0.000 2.753 244 G HA2 0.584 4.543 3.960 -0.002 0.000 0.303 244 G HA3 0.584 4.543 3.960 -0.002 0.000 0.303 244 G C -1.816 173.079 174.900 -0.009 0.000 1.242 244 G CA -0.582 44.515 45.100 -0.004 0.000 0.810 244 G HN 0.692 nan 8.290 nan 0.000 0.515 245 K N -0.548 119.857 120.400 0.009 0.000 2.557 245 K HA 0.555 4.873 4.320 -0.002 0.000 0.261 245 K C -1.715 174.859 176.600 -0.043 0.000 0.932 245 K CA -0.643 55.625 56.287 -0.032 0.000 0.829 245 K CB 2.273 34.753 32.500 -0.033 0.000 1.358 245 K HN 0.399 nan 8.250 nan 0.000 0.430 246 I N 2.715 123.248 120.570 -0.062 0.000 2.433 246 I HA 0.374 4.543 4.170 -0.002 0.000 0.292 246 I C -0.659 175.398 176.117 -0.098 0.000 1.001 246 I CA -0.583 60.674 61.300 -0.072 0.000 1.119 246 I CB 2.025 39.981 38.000 -0.073 0.000 1.289 246 I HN 0.549 nan 8.210 nan 0.000 0.438 247 E N 3.613 123.724 120.200 -0.149 0.000 2.383 247 E HA 0.463 4.811 4.350 -0.002 0.000 0.275 247 E C -0.947 175.502 176.600 -0.252 0.000 0.918 247 E CA -0.811 55.395 56.400 -0.323 0.000 0.764 247 E CB 1.901 31.231 29.700 -0.618 0.000 1.252 247 E HN 0.724 nan 8.360 nan 0.000 0.449 248 H N -0.537 118.541 119.070 0.013 0.000 3.270 248 H HA -0.144 4.412 4.556 -0.000 0.000 0.215 248 H C -0.406 174.924 175.328 0.003 0.000 1.133 248 H CA -0.040 56.015 56.048 0.010 0.000 1.150 248 H CB -1.362 28.407 29.762 0.013 0.000 1.166 248 H HN 0.278 nan 8.280 nan 0.000 0.315 249 L N 1.338 122.604 121.223 0.071 0.000 2.380 249 L HA 0.090 4.428 4.340 -0.002 0.000 0.273 249 L C 1.599 178.484 176.870 0.024 0.000 1.138 249 L CA 0.069 54.926 54.840 0.029 0.000 0.832 249 L CB 0.725 42.776 42.059 -0.014 0.000 1.124 249 L HN 0.197 nan 8.230 nan 0.000 0.454 250 K N 0.587 120.994 120.400 0.011 0.000 2.280 250 K HA -0.072 4.246 4.320 -0.002 0.000 0.202 250 K C 0.747 177.343 176.600 -0.006 0.000 1.047 250 K CA 0.605 56.896 56.287 0.007 0.000 0.942 250 K CB 0.031 32.529 32.500 -0.002 0.000 0.739 250 K HN 0.387 nan 8.250 nan 0.000 0.457 251 S N 1.321 117.005 115.700 -0.026 0.000 2.409 251 S HA 0.167 4.636 4.470 -0.002 0.000 0.308 251 S C -2.015 172.554 174.600 -0.052 0.000 1.080 251 S CA -1.881 56.292 58.200 -0.045 0.000 1.081 251 S CB 0.767 63.927 63.200 -0.067 0.000 1.009 251 S HN -0.053 nan 8.310 nan 0.000 0.502 252 P HA -0.073 nan 4.420 nan 0.000 0.219 252 P C 0.714 177.964 177.300 -0.082 0.000 1.146 252 P CA 0.920 64.023 63.100 0.006 0.000 0.808 252 P CB 0.166 31.899 31.700 0.056 0.000 0.779 253 E N -0.832 119.203 120.200 -0.276 0.000 2.418 253 E HA -0.015 4.334 4.350 -0.002 0.000 0.197 253 E C 1.495 177.782 176.600 -0.523 0.000 1.026 253 E CA 0.445 56.402 56.400 -0.738 0.000 0.862 253 E CB -0.327 29.057 29.700 -0.526 0.000 0.799 253 E HN 0.317 nan 8.360 nan 0.000 0.518 254 L N 0.606 121.688 121.223 -0.234 0.000 2.567 254 L HA 0.074 4.413 4.340 -0.002 0.000 0.225 254 L C 0.442 177.270 176.870 -0.070 0.000 1.119 254 L CA -0.075 54.685 54.840 -0.134 0.000 0.871 254 L CB 0.056 42.056 42.059 -0.098 0.000 1.036 254 L HN -0.031 nan 8.230 nan 0.000 0.459 255 N N 1.780 120.464 118.700 -0.027 0.000 3.178 255 N HA 0.105 4.843 4.740 -0.002 0.000 0.300 255 N C -0.031 175.532 175.510 0.089 0.000 1.242 255 N CA 0.113 53.174 53.050 0.019 0.000 1.192 255 N CB 0.266 38.769 38.487 0.027 0.000 1.463 255 N HN 0.067 nan 8.380 nan 0.000 0.539 256 V N -2.226 117.720 119.914 0.052 0.000 3.234 256 V HA 0.503 4.622 4.120 -0.002 0.000 0.317 256 V C 0.285 176.389 176.094 0.016 0.000 1.081 256 V CA -0.924 61.430 62.300 0.090 0.000 1.037 256 V CB 1.671 33.537 31.823 0.072 0.000 1.148 256 V HN 0.045 nan 8.190 nan 0.000 0.453 257 D N 1.425 121.837 120.400 0.020 0.000 2.210 257 D HA 0.469 5.107 4.640 -0.002 0.000 0.249 257 D C -0.722 175.547 176.300 -0.051 0.000 1.078 257 D CA -0.065 53.925 54.000 -0.018 0.000 0.875 257 D CB 1.760 42.558 40.800 -0.003 0.000 1.175 257 D HN 0.370 nan 8.370 nan 0.000 0.440 258 L N 2.266 123.412 121.223 -0.128 0.000 2.315 258 L HA 0.317 4.656 4.340 -0.002 0.000 0.278 258 L C 0.826 177.700 176.870 0.007 0.000 1.088 258 L CA -0.690 53.963 54.840 -0.312 0.000 0.899 258 L CB 0.043 41.669 42.059 -0.722 0.000 1.277 258 L HN 0.330 nan 8.230 nan 0.000 0.431 259 A N 2.527 125.452 122.820 0.175 0.000 2.507 259 A HA 0.524 4.842 4.320 -0.002 0.000 0.235 259 A C 0.913 178.624 177.584 0.212 0.000 1.070 259 A CA 0.084 52.219 52.037 0.164 0.000 0.768 259 A CB 0.068 19.153 19.000 0.142 0.000 1.011 259 A HN 0.834 nan 8.150 nan 0.000 0.502 260 A N 0.509 123.390 122.820 0.100 0.000 2.580 260 A HA 0.450 4.769 4.320 -0.002 0.000 0.244 260 A C 0.634 178.277 177.584 0.099 0.000 1.045 260 A CA 0.888 52.968 52.037 0.072 0.000 0.761 260 A CB -0.725 18.288 19.000 0.022 0.000 0.962 260 A HN 2.429 nan 8.150 nan 0.000 0.512 261 A N 3.021 125.905 122.820 0.107 0.000 2.539 261 A HA 0.655 4.974 4.320 -0.002 0.000 0.296 261 A C -1.023 176.592 177.584 0.052 0.000 1.073 261 A CA -0.824 51.251 52.037 0.063 0.000 0.700 261 A CB 1.046 20.061 19.000 0.024 0.000 1.296 261 A HN 0.728 nan 8.150 nan 0.000 0.405 262 D N 1.185 121.601 120.400 0.026 0.000 2.256 262 D HA 0.426 5.064 4.640 -0.002 0.000 0.250 262 D C -0.006 176.334 176.300 0.065 0.000 1.093 262 D CA 0.328 54.355 54.000 0.045 0.000 0.882 262 D CB 1.147 41.968 40.800 0.034 0.000 1.185 262 D HN 0.436 nan 8.370 nan 0.000 0.437 263 I N 2.025 122.670 120.570 0.125 0.000 2.529 263 I HA 0.117 4.285 4.170 -0.002 0.000 0.284 263 I C 0.954 177.218 176.117 0.245 0.000 1.082 263 I CA 0.175 61.594 61.300 0.199 0.000 1.406 263 I CB 0.496 38.659 38.000 0.272 0.000 1.405 263 I HN -0.036 nan 8.210 nan 0.000 0.548 264 K N 6.878 127.336 120.400 0.097 0.000 2.444 264 K HA 0.540 4.858 4.320 -0.002 0.000 0.252 264 K C -2.658 173.644 176.600 -0.497 0.000 0.993 264 K CA -1.721 54.431 56.287 -0.225 0.000 0.847 264 K CB 2.455 34.846 32.500 -0.181 0.000 1.340 264 K HN 0.244 nan 8.250 nan 0.000 0.446 265 P HA 0.115 nan 4.420 nan 0.000 0.284 265 P C -0.862 176.244 177.300 -0.324 0.000 1.253 265 P CA -0.205 62.469 63.100 -0.710 0.000 0.800 265 P CB 0.767 31.957 31.700 -0.850 0.000 0.961 266 D N 1.144 121.422 120.400 -0.203 0.000 2.393 266 D HA 0.210 4.849 4.640 -0.002 0.000 0.246 266 D C 1.880 178.063 176.300 -0.195 0.000 1.275 266 D CA 0.066 53.962 54.000 -0.173 0.000 0.979 266 D CB 0.159 40.854 40.800 -0.175 0.000 1.101 266 D HN 0.405 nan 8.370 nan 0.000 0.505 267 G N -0.156 108.544 108.800 -0.167 0.000 2.443 267 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.219 267 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.219 267 G C 0.992 175.781 174.900 -0.185 0.000 1.131 267 G CA 0.596 45.608 45.100 -0.146 0.000 0.775 267 G HN 0.398 nan 8.290 nan 0.000 0.547 268 K N -0.483 119.742 120.400 -0.292 0.000 2.358 268 K HA 0.248 4.566 4.320 -0.002 0.000 0.197 268 K C 0.513 176.808 176.600 -0.508 0.000 1.025 268 K CA -0.446 55.593 56.287 -0.412 0.000 1.104 268 K CB 0.522 32.688 32.500 -0.557 0.000 0.855 268 K HN 0.062 nan 8.250 nan 0.000 0.531 269 R N 0.688 120.971 120.500 -0.361 0.000 3.654 269 R HA -0.138 4.201 4.340 -0.002 0.000 0.302 269 R C -1.113 175.134 176.300 -0.089 0.000 1.166 269 R CA 0.394 56.377 56.100 -0.196 0.000 0.810 269 R CB -2.635 27.608 30.300 -0.095 0.000 1.323 269 R HN 0.490 nan 8.270 nan 0.000 0.478 270 H N -0.198 118.853 119.070 -0.032 0.000 2.525 270 H HA 0.487 5.042 4.556 -0.002 0.000 0.339 270 H C 0.654 176.006 175.328 0.041 0.000 1.109 270 H CA -0.176 55.867 56.048 -0.009 0.000 1.352 270 H CB 1.083 30.757 29.762 -0.146 0.000 1.461 270 H HN 0.345 nan 8.280 nan 0.000 0.533 271 A N 3.001 125.970 122.820 0.248 0.000 2.491 271 A HA 0.379 4.698 4.320 -0.002 0.000 0.261 271 A C 0.157 177.807 177.584 0.109 0.000 1.101 271 A CA -0.256 51.939 52.037 0.264 0.000 0.772 271 A CB -0.532 18.609 19.000 0.234 0.000 1.043 271 A HN 0.527 nan 8.150 nan 0.000 0.501 272 V N 0.781 120.753 119.914 0.097 0.000 3.078 272 V HA 0.851 4.970 4.120 -0.002 0.000 0.311 272 V C -0.602 175.507 176.094 0.026 0.000 1.138 272 V CA -0.969 61.344 62.300 0.023 0.000 1.007 272 V CB 1.839 33.656 31.823 -0.010 0.000 1.045 272 V HN 0.674 nan 8.190 nan 0.000 0.432 273 I N 1.459 122.022 120.570 -0.012 0.000 2.569 273 I HA 0.678 4.847 4.170 -0.002 0.000 0.290 273 I C -0.440 175.582 176.117 -0.160 0.000 1.088 273 I CA -0.262 61.019 61.300 -0.032 0.000 1.047 273 I CB 2.275 40.306 38.000 0.052 0.000 1.237 273 I HN 0.708 nan 8.210 nan 0.000 0.421 274 S N 2.802 118.365 115.700 -0.228 0.000 2.571 274 S HA 0.895 5.363 4.470 -0.002 0.000 0.284 274 S C -0.170 174.167 174.600 -0.439 0.000 1.128 274 S CA -0.616 57.352 58.200 -0.388 0.000 0.970 274 S CB 2.289 65.353 63.200 -0.227 0.000 1.039 274 S HN 0.939 nan 8.310 nan 0.000 0.485 275 G N 1.261 109.618 108.800 -0.738 0.000 2.815 275 G HA2 0.696 4.654 3.960 -0.002 0.000 0.305 275 G HA3 0.696 4.654 3.960 -0.002 0.000 0.305 275 G C -0.997 173.778 174.900 -0.209 0.000 1.277 275 G CA -0.484 44.375 45.100 -0.403 0.000 0.795 275 G HN 0.858 nan 8.290 nan 0.000 0.528 276 S N -1.532 114.207 115.700 0.065 0.000 2.681 276 S HA 0.781 5.250 4.470 -0.002 0.000 0.299 276 S C -0.746 174.024 174.600 0.283 0.000 1.113 276 S CA -0.707 57.579 58.200 0.144 0.000 1.013 276 S CB 1.898 65.148 63.200 0.083 0.000 1.076 276 S HN 0.746 nan 8.310 nan 0.000 0.534 277 V N 1.753 121.784 119.914 0.195 0.000 2.513 277 V HA 0.484 4.602 4.120 -0.002 0.000 0.299 277 V C -0.616 175.543 176.094 0.109 0.000 1.035 277 V CA -0.712 61.677 62.300 0.149 0.000 0.889 277 V CB 1.199 33.092 31.823 0.116 0.000 0.988 277 V HN 0.795 nan 8.190 nan 0.000 0.440 278 L N 4.945 126.224 121.223 0.094 0.000 2.341 278 L HA 0.540 4.878 4.340 -0.002 0.000 0.278 278 L C -1.353 175.601 176.870 0.141 0.000 1.005 278 L CA -0.753 54.143 54.840 0.093 0.000 0.818 278 L CB 1.756 43.847 42.059 0.055 0.000 1.259 278 L HN 0.640 nan 8.230 nan 0.000 0.418 279 Y N 4.233 124.535 120.300 0.003 0.000 2.338 279 Y HA 0.316 4.865 4.550 -0.003 0.000 0.328 279 Y C 0.289 176.188 175.900 -0.002 0.000 0.965 279 Y CA -0.912 57.186 58.100 -0.003 0.000 1.208 279 Y CB 0.782 39.242 38.460 -0.001 0.000 1.132 279 Y HN 0.694 nan 8.280 nan 0.000 0.469 280 N N 4.600 123.050 118.700 -0.416 0.000 2.725 280 N HA -0.285 4.454 4.740 -0.002 0.000 0.249 280 N C -0.011 175.404 175.510 -0.159 0.000 1.103 280 N CA 1.634 54.467 53.050 -0.362 0.000 0.707 280 N CB -1.172 36.996 38.487 -0.533 0.000 1.043 280 N HN 0.953 nan 8.380 nan 0.000 0.553 281 Q N -4.914 114.836 119.800 -0.083 0.000 2.429 281 Q HA -0.215 4.123 4.340 -0.002 0.000 0.232 281 Q C -0.252 175.745 176.000 -0.005 0.000 0.724 281 Q CA 1.326 57.109 55.803 -0.033 0.000 1.287 281 Q CB -1.515 27.199 28.738 -0.041 0.000 1.429 281 Q HN 0.621 nan 8.270 nan 0.000 0.721 282 A N 0.959 123.786 122.820 0.011 0.000 2.292 282 A HA 0.449 4.767 4.320 -0.002 0.000 0.319 282 A C 0.035 177.659 177.584 0.068 0.000 1.206 282 A CA -0.419 51.642 52.037 0.040 0.000 0.835 282 A CB 0.994 20.025 19.000 0.052 0.000 1.164 282 A HN 0.197 nan 8.150 nan 0.000 0.505 283 E N 1.480 121.713 120.200 0.056 0.000 2.415 283 E HA 0.049 4.398 4.350 -0.002 0.000 0.260 283 E C -0.452 176.190 176.600 0.069 0.000 1.016 283 E CA 0.311 56.747 56.400 0.061 0.000 0.924 283 E CB 0.368 30.096 29.700 0.046 0.000 0.961 283 E HN 0.434 nan 8.360 nan 0.000 0.459 284 K N 2.447 122.895 120.400 0.079 0.000 2.734 284 K HA 0.290 4.609 4.320 -0.002 0.000 0.200 284 K C 0.118 176.752 176.600 0.057 0.000 1.120 284 K CA 0.088 56.418 56.287 0.072 0.000 1.067 284 K CB 1.193 33.750 32.500 0.095 0.000 0.771 284 K HN 0.736 nan 8.250 nan 0.000 0.481 285 G N -0.214 108.621 108.800 0.059 0.000 2.340 285 G HA2 0.034 3.992 3.960 -0.002 0.000 0.282 285 G HA3 0.034 3.992 3.960 -0.002 0.000 0.282 285 G C -1.399 173.541 174.900 0.066 0.000 1.312 285 G CA -0.758 44.374 45.100 0.053 0.000 0.942 285 G HN -0.038 nan 8.290 nan 0.000 0.495 286 S N -1.081 114.655 115.700 0.060 0.000 2.595 286 S HA 0.848 5.316 4.470 -0.002 0.000 0.281 286 S C -1.317 173.343 174.600 0.100 0.000 1.117 286 S CA -0.343 57.891 58.200 0.057 0.000 0.873 286 S CB 1.829 65.020 63.200 -0.015 0.000 1.108 286 S HN 1.606 nan 8.310 nan 0.000 0.477 287 Y N -1.097 119.179 120.300 -0.040 0.000 2.524 287 Y HA 0.872 5.421 4.550 -0.002 0.000 0.347 287 Y C -0.902 174.960 175.900 -0.062 0.000 1.005 287 Y CA -0.781 57.280 58.100 -0.065 0.000 1.025 287 Y CB 1.205 39.627 38.460 -0.064 0.000 1.275 287 Y HN 0.466 nan 8.280 nan 0.000 0.460 288 S N 3.615 119.295 115.700 -0.034 0.000 2.526 288 S HA 0.767 5.236 4.470 -0.002 0.000 0.293 288 S C -1.210 173.401 174.600 0.018 0.000 1.092 288 S CA -0.810 57.336 58.200 -0.091 0.000 0.980 288 S CB 1.367 64.523 63.200 -0.074 0.000 1.048 288 S HN 0.663 nan 8.310 nan 0.000 0.483 289 L N 1.667 122.882 121.223 -0.013 0.000 2.408 289 L HA 0.702 5.041 4.340 -0.002 0.000 0.268 289 L C 0.506 177.369 176.870 -0.013 0.000 0.986 289 L CA -0.824 54.004 54.840 -0.019 0.000 0.820 289 L CB 2.112 44.092 42.059 -0.133 0.000 1.303 289 L HN 0.789 nan 8.230 nan 0.000 0.411 290 G N 2.243 111.069 108.800 0.044 0.000 2.451 290 G HA2 0.705 4.664 3.960 -0.002 0.000 0.303 290 G HA3 0.705 4.664 3.960 -0.002 0.000 0.303 290 G C -0.682 174.023 174.900 -0.325 0.000 1.166 290 G CA -0.507 44.497 45.100 -0.161 0.000 0.884 290 G HN 0.434 nan 8.290 nan 0.000 0.514 291 I N 0.511 120.778 120.570 -0.505 0.000 2.362 291 I HA 0.392 4.561 4.170 -0.002 0.000 0.289 291 I C -0.966 174.829 176.117 -0.536 0.000 0.994 291 I CA -0.355 60.763 61.300 -0.302 0.000 1.158 291 I CB 1.467 39.442 38.000 -0.042 0.000 1.315 291 I HN 0.190 nan 8.210 nan 0.000 0.451 292 F N 3.064 123.044 119.950 0.050 0.000 2.561 292 F HA 0.837 5.362 4.527 -0.002 0.000 0.321 292 F C 0.697 176.495 175.800 -0.003 0.000 1.065 292 F CA -0.659 57.351 58.000 0.016 0.000 0.934 292 F CB 2.114 41.117 39.000 0.004 0.000 1.215 292 F HN 0.610 nan 8.300 nan 0.000 0.471 293 G N 0.480 109.348 108.800 0.114 0.000 2.675 293 G HA2 0.171 4.130 3.960 -0.002 0.000 0.686 293 G HA3 0.171 4.130 3.960 -0.002 0.000 0.686 293 G C 0.636 175.463 174.900 -0.121 0.000 1.215 293 G CA -0.543 44.423 45.100 -0.223 0.000 0.777 293 G HN 1.222 nan 8.290 nan 0.000 0.638 294 G N -0.151 108.561 108.800 -0.147 0.000 2.432 294 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.219 294 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.219 294 G C 1.173 176.025 174.900 -0.080 0.000 1.135 294 G CA 1.428 46.486 45.100 -0.070 0.000 0.767 294 G HN 0.760 nan 8.290 nan 0.000 0.550 295 K N -0.046 120.290 120.400 -0.107 0.000 2.514 295 K HA 0.508 4.827 4.320 -0.002 0.000 0.207 295 K C 0.854 177.423 176.600 -0.053 0.000 1.035 295 K CA 0.208 56.440 56.287 -0.092 0.000 1.113 295 K CB 0.787 33.240 32.500 -0.078 0.000 0.846 295 K HN 0.259 nan 8.250 nan 0.000 0.491 296 A N 1.198 124.014 122.820 -0.007 0.000 2.822 296 A HA -0.295 4.024 4.320 -0.002 0.000 0.287 296 A C 1.144 178.895 177.584 0.278 0.000 1.479 296 A CA 1.066 53.194 52.037 0.151 0.000 0.779 296 A CB -1.891 17.234 19.000 0.207 0.000 1.022 296 A HN 0.510 nan 8.150 nan 0.000 0.532 297 Q N -0.407 119.474 119.800 0.135 0.000 2.234 297 Q HA 0.011 4.349 4.340 -0.002 0.000 0.206 297 Q C 0.828 177.072 176.000 0.407 0.000 0.980 297 Q CA 1.960 57.866 55.803 0.173 0.000 0.869 297 Q CB 0.093 28.856 28.738 0.042 0.000 0.912 297 Q HN 0.924 nan 8.270 nan 0.000 0.436 298 E N -1.514 118.952 120.200 0.443 0.000 2.429 298 E HA 0.575 4.924 4.350 -0.002 0.000 0.276 298 E C -1.549 175.209 176.600 0.264 0.000 0.953 298 E CA -0.760 55.904 56.400 0.440 0.000 0.787 298 E CB 2.734 32.659 29.700 0.375 0.000 1.307 298 E HN -0.246 nan 8.360 nan 0.000 0.458 299 V N 0.773 120.755 119.914 0.112 0.000 2.638 299 V HA 0.786 4.905 4.120 -0.002 0.000 0.306 299 V C -1.106 175.052 176.094 0.106 0.000 1.052 299 V CA -0.628 61.668 62.300 -0.007 0.000 0.885 299 V CB 1.648 33.230 31.823 -0.402 0.000 0.999 299 V HN 0.764 nan 8.190 nan 0.000 0.424 300 A N 2.914 125.874 122.820 0.233 0.000 2.408 300 A HA 1.005 5.324 4.320 -0.002 0.000 0.295 300 A C -0.031 177.635 177.584 0.136 0.000 1.040 300 A CA 0.231 52.348 52.037 0.133 0.000 0.707 300 A CB 1.856 nan 19.000 nan 0.000 1.235 300 A HN 1.365 nan 8.150 nan 0.000 0.418 301 G N -0.187 108.622 108.800 0.015 0.000 2.726 301 G HA2 0.724 4.683 3.960 -0.002 0.000 0.198 301 G HA3 0.724 4.683 3.960 -0.002 0.000 0.198 301 G C -0.717 174.147 174.900 -0.060 0.000 1.195 301 G CA 0.397 45.499 45.100 0.005 0.000 0.951 301 G HN 1.818 nan 8.290 nan 0.000 0.532 302 S N -1.464 114.202 115.700 -0.056 0.000 2.537 302 S HA 0.740 5.209 4.470 -0.002 0.000 0.271 302 S C -1.088 173.478 174.600 -0.056 0.000 1.148 302 S CA 0.498 58.638 58.200 -0.101 0.000 0.868 302 S CB 1.222 64.346 63.200 -0.127 0.000 1.115 302 S HN 2.013 nan 8.310 nan 0.000 0.461 303 A N 2.789 125.559 122.820 -0.084 0.000 2.374 303 A HA 0.850 5.168 4.320 -0.002 0.000 0.317 303 A C -0.993 176.543 177.584 -0.081 0.000 1.094 303 A CA -0.634 51.384 52.037 -0.031 0.000 0.765 303 A CB 1.306 20.290 19.000 -0.028 0.000 1.268 303 A HN 0.786 nan 8.150 nan 0.000 0.438 304 E N 1.035 121.205 120.200 -0.050 0.000 2.220 304 E HA 0.496 4.845 4.350 -0.002 0.000 0.256 304 E C -1.471 175.154 176.600 0.042 0.000 0.881 304 E CA -0.465 55.922 56.400 -0.022 0.000 0.766 304 E CB 2.114 31.759 29.700 -0.091 0.000 1.187 304 E HN 0.361 nan 8.360 nan 0.000 0.419 305 V N 3.255 123.206 119.914 0.062 0.000 2.555 305 V HA 0.274 4.392 4.120 -0.002 0.000 0.302 305 V C -0.166 175.942 176.094 0.023 0.000 1.038 305 V CA -0.991 61.326 62.300 0.029 0.000 0.887 305 V CB 1.941 33.759 31.823 -0.008 0.000 0.991 305 V HN 0.541 nan 8.190 nan 0.000 0.434 306 K N 3.219 123.628 120.400 0.014 0.000 2.316 306 K HA 0.435 4.753 4.320 -0.002 0.000 0.289 306 K C 0.343 176.925 176.600 -0.031 0.000 1.070 306 K CA -0.113 56.178 56.287 0.007 0.000 0.928 306 K CB 0.978 33.491 32.500 0.021 0.000 1.039 306 K HN 0.942 nan 8.250 nan 0.000 0.480 307 T N -1.964 112.568 114.554 -0.036 0.000 2.919 307 T HA 0.197 4.546 4.350 -0.002 0.000 0.282 307 T C 1.129 175.812 174.700 -0.029 0.000 1.020 307 T CA -0.866 61.195 62.100 -0.065 0.000 0.994 307 T CB 1.151 69.973 68.868 -0.077 0.000 1.180 307 T HN 0.239 nan 8.240 nan 0.000 0.566 308 V N -0.372 119.525 119.914 -0.028 0.000 3.592 308 V HA 0.328 4.447 4.120 -0.002 0.000 0.272 308 V C 0.641 176.732 176.094 -0.004 0.000 1.228 308 V CA 0.668 62.964 62.300 -0.007 0.000 1.173 308 V CB -1.461 30.362 31.823 -0.001 0.000 0.873 308 V HN 0.732 nan 8.190 nan 0.000 0.476 309 N N -0.067 118.628 118.700 -0.009 0.000 2.118 309 N HA 0.337 5.076 4.740 -0.002 0.000 0.226 309 N C 1.058 176.569 175.510 0.001 0.000 1.305 309 N CA 0.857 53.905 53.050 -0.003 0.000 0.890 309 N CB 1.533 40.015 38.487 -0.007 0.000 1.118 309 N HN 0.530 nan 8.380 nan 0.000 0.511 310 G N -0.128 108.674 108.800 0.004 0.000 2.451 310 G HA2 0.320 4.279 3.960 -0.002 0.000 0.188 310 G HA3 0.320 4.279 3.960 -0.002 0.000 0.188 310 G C -0.010 174.894 174.900 0.007 0.000 1.512 310 G CA -0.157 44.945 45.100 0.003 0.000 0.679 310 G HN 0.080 nan 8.290 nan 0.000 0.640 311 I N 2.716 123.300 120.570 0.023 0.000 2.452 311 I HA 0.327 4.495 4.170 -0.002 0.000 0.287 311 I C -0.199 175.958 176.117 0.067 0.000 1.079 311 I CA -0.206 61.124 61.300 0.049 0.000 1.387 311 I CB 0.768 38.809 38.000 0.068 0.000 1.404 311 I HN 0.056 nan 8.210 nan 0.000 0.522 312 R N 5.591 126.149 120.500 0.096 0.000 2.750 312 R HA 0.506 4.844 4.340 -0.002 0.000 0.281 312 R C -0.779 175.686 176.300 0.274 0.000 0.972 312 R CA -0.928 55.250 56.100 0.130 0.000 0.912 312 R CB 1.591 31.922 30.300 0.051 0.000 1.187 312 R HN 0.612 nan 8.270 nan 0.000 0.464 313 H N 1.709 120.862 119.070 0.139 0.000 2.472 313 H HA 0.511 5.065 4.556 -0.003 0.000 0.335 313 H C -0.077 175.332 175.328 0.134 0.000 1.136 313 H CA -0.633 55.499 56.048 0.141 0.000 1.264 313 H CB 1.783 31.644 29.762 0.164 0.000 1.486 313 H HN 0.253 nan 8.280 nan 0.000 0.517 314 I N 1.678 122.307 120.570 0.100 0.000 2.478 314 I HA 0.227 4.396 4.170 -0.002 0.000 0.287 314 I C 0.574 176.539 176.117 -0.253 0.000 1.042 314 I CA -0.738 60.515 61.300 -0.078 0.000 1.067 314 I CB 1.990 39.923 38.000 -0.112 0.000 1.233 314 I HN 0.626 nan 8.210 nan 0.000 0.431 315 G N 6.906 115.337 108.800 -0.614 0.000 2.442 315 G HA2 0.580 4.538 3.960 -0.002 0.000 0.249 315 G HA3 0.580 4.538 3.960 -0.002 0.000 0.249 315 G C -0.662 173.854 174.900 -0.639 0.000 1.263 315 G CA -0.240 44.292 45.100 -0.946 0.000 0.846 315 G HN 0.486 nan 8.290 nan 0.000 0.555 316 L N 1.287 122.309 121.223 -0.335 0.000 2.409 316 L HA 0.722 5.061 4.340 -0.002 0.000 0.272 316 L C -0.041 176.742 176.870 -0.145 0.000 0.980 316 L CA -0.845 53.866 54.840 -0.215 0.000 0.826 316 L CB 2.302 44.248 42.059 -0.188 0.000 1.268 316 L HN 0.682 nan 8.230 nan 0.000 0.407 317 A N 2.788 125.514 122.820 -0.157 0.000 2.465 317 A HA 0.938 5.257 4.320 -0.002 0.000 0.292 317 A C -1.194 176.386 177.584 -0.006 0.000 1.041 317 A CA -0.202 51.786 52.037 -0.081 0.000 0.718 317 A CB 1.814 20.734 19.000 -0.133 0.000 1.266 317 A HN 0.810 nan 8.150 nan 0.000 0.403 318 A N 2.263 125.130 122.820 0.079 0.000 2.556 318 A HA 0.930 5.249 4.320 -0.002 0.000 0.294 318 A C -0.772 176.992 177.584 0.300 0.000 1.091 318 A CA -0.471 51.672 52.037 0.177 0.000 0.704 318 A CB 1.517 20.625 19.000 0.180 0.000 1.300 318 A HN 1.396 nan 8.150 nan 0.000 0.406 319 K N 0.719 121.324 120.400 0.342 0.000 2.477 319 K HA 0.618 4.936 4.320 -0.002 0.000 0.255 319 K C -0.709 176.042 176.600 0.251 0.000 0.952 319 K CA -0.743 55.771 56.287 0.378 0.000 0.826 319 K CB 1.653 34.310 32.500 0.261 0.000 1.331 319 K HN 0.884 nan 8.250 nan 0.000 0.437 320 Q N 1.144 121.001 119.800 0.096 0.000 2.221 320 Q HA 0.187 4.526 4.340 -0.002 0.000 0.242 320 Q C -0.833 175.154 176.000 -0.022 0.000 0.940 320 Q CA -0.795 54.925 55.803 -0.138 0.000 0.896 320 Q CB 1.469 29.927 28.738 -0.467 0.000 1.226 320 Q HN 0.711 nan 8.270 nan 0.000 0.463 321 E N 2.493 122.673 120.200 -0.034 0.000 2.257 321 E HA 0.109 4.458 4.350 -0.002 0.000 0.278 321 E C -0.730 175.870 176.600 0.000 0.000 1.049 321 E CA -0.495 55.905 56.400 0.001 0.000 0.876 321 E CB 0.662 30.363 29.700 0.001 0.000 1.035 321 E HN 0.466 nan 8.360 nan 0.000 0.419 322 L N 3.854 125.089 121.223 0.020 0.000 2.418 322 L HA 0.397 4.735 4.340 -0.002 0.000 0.265 322 L C 0.401 177.280 176.870 0.015 0.000 1.143 322 L CA 0.545 55.399 54.840 0.023 0.000 0.809 322 L CB 1.149 43.234 42.059 0.044 0.000 1.124 322 L HN 0.835 nan 8.230 nan 0.000 0.456 323 E N 0.000 120.207 120.200 0.012 0.000 2.725 323 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 323 E CA 0.000 56.405 56.400 0.008 0.000 0.976 323 E CB 0.000 29.702 29.700 0.003 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440