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 2vix_1_C DATA FIRST_RESID 72 DATA SEQUENCE HMSQERILDG EEDEINHXIF DLXRTLXDNL PLDRDFIDRL XRYFXDPSDQ DATA SEQUENCE VLALRELLNE XDLTAEQVEL LTXIINEIIS GSEXSVNAGI NSAIQAXLFG DATA SEQUENCE NXMXLEPQLL RACYRGFIMG NISTTDQYIE WLGNFGFNHR HTIVNFVEQS DATA SEQUENCE LIVDMDSEXP SCNAYEFGFV LSXLIAIXMI RTSDVIFMXX LESSSLLXDG DATA SEQUENCE SLSAEQLLLT LLYIFQYPSE SEQILTSVIE VSRASHEDSV VYQTYLSSVN DATA SEQUENCE ESPHDIFXSE SEREIAINIL RELVTSAYXX E 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 72 H HA 0.000 nan 4.556 nan 0.000 0.296 72 H C 0.000 175.333 175.328 0.008 0.000 0.993 72 H CA 0.000 56.058 56.048 0.017 0.000 1.023 72 H CB 0.000 29.773 29.762 0.018 0.000 1.292 73 M N 0.449 119.990 119.600 -0.099 0.000 2.103 73 M HA -0.210 4.270 4.480 0.001 0.000 0.255 73 M C 1.290 177.604 176.300 0.023 0.000 1.074 73 M CA 2.858 58.132 55.300 -0.044 0.000 1.090 73 M CB -0.187 32.406 32.600 -0.013 0.000 1.325 73 M HN 0.400 nan 8.290 nan 0.000 0.403 74 S N -0.952 114.790 115.700 0.069 0.000 2.421 74 S HA -0.090 4.381 4.470 0.001 0.000 0.224 74 S C 1.609 176.218 174.600 0.015 0.000 1.035 74 S CA 0.598 58.817 58.200 0.032 0.000 0.953 74 S CB -0.081 63.136 63.200 0.028 0.000 0.810 74 S HN 0.531 nan 8.310 nan 0.000 0.497 75 Q N 1.169 120.996 119.800 0.045 0.000 2.167 75 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 75 Q C 1.603 177.619 176.000 0.026 0.000 0.970 75 Q CA 1.091 56.914 55.803 0.033 0.000 0.855 75 Q CB -0.012 28.773 28.738 0.079 0.000 0.911 75 Q HN 0.561 nan 8.270 nan 0.000 0.438 76 E N -0.220 119.996 120.200 0.027 0.000 2.204 76 E HA -0.164 4.187 4.350 0.001 0.000 0.195 76 E C 1.398 178.003 176.600 0.009 0.000 0.990 76 E CA 0.719 57.128 56.400 0.016 0.000 0.821 76 E CB 0.125 29.825 29.700 0.001 0.000 0.750 76 E HN 0.246 nan 8.360 nan 0.000 0.477 77 R N 0.208 120.708 120.500 0.001 0.000 2.334 77 R HA 0.203 4.544 4.340 0.001 0.000 0.220 77 R C 0.159 176.453 176.300 -0.010 0.000 0.917 77 R CA -0.113 55.987 56.100 0.000 0.000 1.073 77 R CB 0.269 30.569 30.300 0.001 0.000 1.056 77 R HN 0.094 nan 8.270 nan 0.000 0.506 78 I N 1.292 121.847 120.570 -0.025 0.000 2.474 78 I HA 0.030 4.200 4.170 0.001 0.000 0.287 78 I C 1.019 177.146 176.117 0.017 0.000 1.048 78 I CA 0.034 61.305 61.300 -0.048 0.000 1.383 78 I CB 1.203 39.129 38.000 -0.123 0.000 1.412 78 I HN 0.039 nan 8.210 nan 0.000 0.531 79 L N 3.865 125.113 121.223 0.041 0.000 2.906 79 L HA 0.270 4.611 4.340 0.001 0.000 0.255 79 L C -0.003 176.929 176.870 0.104 0.000 1.166 79 L CA -0.006 54.874 54.840 0.067 0.000 0.977 79 L CB 0.058 42.152 42.059 0.059 0.000 1.313 79 L HN 0.529 nan 8.230 nan 0.000 0.549 80 D N 1.853 122.353 120.400 0.165 0.000 2.411 80 D HA 0.458 5.099 4.640 0.001 0.000 0.225 80 D C 0.682 177.098 176.300 0.193 0.000 1.156 80 D CA 0.977 55.106 54.000 0.215 0.000 0.874 80 D CB 0.819 41.844 40.800 0.375 0.000 1.034 80 D HN 0.291 nan 8.370 nan 0.000 0.502 81 G N 3.236 112.107 108.800 0.118 0.000 2.728 81 G HA2 -0.182 3.779 3.960 0.001 0.000 0.294 81 G HA3 -0.182 3.779 3.960 0.001 0.000 0.294 81 G C -0.222 174.723 174.900 0.077 0.000 1.342 81 G CA -0.789 44.362 45.100 0.086 0.000 0.866 81 G HN 0.436 nan 8.290 nan 0.000 0.534 82 E N 0.160 120.394 120.200 0.056 0.000 2.371 82 E HA 0.223 4.574 4.350 0.001 0.000 0.257 82 E C 1.699 178.334 176.600 0.058 0.000 1.134 82 E CA -0.063 56.364 56.400 0.045 0.000 0.919 82 E CB 0.683 30.398 29.700 0.026 0.000 1.025 82 E HN 0.633 nan 8.360 nan 0.000 0.438 83 E N 0.757 120.986 120.200 0.048 0.000 2.070 83 E HA -0.233 4.118 4.350 0.001 0.000 0.197 83 E C 1.096 177.731 176.600 0.059 0.000 1.004 83 E CA 1.492 57.925 56.400 0.056 0.000 0.805 83 E CB 0.097 29.821 29.700 0.041 0.000 0.744 83 E HN 0.376 nan 8.360 nan 0.000 0.451 84 D N 0.206 120.628 120.400 0.037 0.000 2.149 84 D HA -0.176 4.465 4.640 0.001 0.000 0.198 84 D C 1.755 178.081 176.300 0.044 0.000 0.990 84 D CA 0.983 54.998 54.000 0.026 0.000 0.839 84 D CB -0.144 40.654 40.800 -0.003 0.000 0.948 84 D HN 0.223 nan 8.370 nan 0.000 0.460 85 E N -0.136 120.091 120.200 0.045 0.000 2.107 85 E HA -0.081 4.270 4.350 0.001 0.000 0.191 85 E C 2.156 178.815 176.600 0.099 0.000 0.982 85 E CA 0.317 56.751 56.400 0.056 0.000 0.809 85 E CB 0.031 29.750 29.700 0.032 0.000 0.756 85 E HN 0.249 nan 8.360 nan 0.000 0.459 86 I N 1.017 121.667 120.570 0.133 0.000 2.226 86 I HA -0.269 3.902 4.170 0.001 0.000 0.245 86 I C 2.359 178.596 176.117 0.200 0.000 1.100 86 I CA 1.227 62.658 61.300 0.218 0.000 1.374 86 I CB -0.325 37.798 38.000 0.205 0.000 1.057 86 I HN 0.174 nan 8.210 nan 0.000 0.413 87 N N -0.439 118.357 118.700 0.160 0.000 2.120 87 N HA -0.203 4.537 4.740 0.001 0.000 0.188 87 N C 1.166 176.800 175.510 0.207 0.000 1.024 87 N CA 0.645 53.807 53.050 0.187 0.000 0.852 87 N CB -0.064 38.500 38.487 0.129 0.000 1.003 87 N HN 0.352 nan 8.380 nan 0.000 0.424 91 F N 1.748 121.654 119.950 -0.074 0.000 2.134 91 F HA -0.213 4.315 4.527 0.001 0.000 0.299 91 F C 2.395 178.146 175.800 -0.081 0.000 1.097 91 F CA 2.304 60.267 58.000 -0.063 0.000 1.264 91 F CB -0.095 38.867 39.000 -0.062 0.000 1.001 91 F HN 0.168 nan 8.300 nan 0.000 0.479 92 D N 0.638 121.018 120.400 -0.033 0.000 2.149 92 D HA -0.146 4.495 4.640 0.001 0.000 0.198 92 D C 1.109 177.467 176.300 0.098 0.000 0.990 92 D CA 0.771 54.737 54.000 -0.056 0.000 0.839 92 D CB -0.060 40.577 40.800 -0.272 0.000 0.948 92 D HN 0.112 nan 8.370 nan 0.000 0.460 96 T N 1.489 116.072 114.554 0.047 0.000 3.023 96 T HA 0.136 4.487 4.350 0.001 0.000 0.266 96 T C 0.733 175.358 174.700 -0.124 0.000 1.093 96 T CA 0.740 62.828 62.100 -0.019 0.000 1.129 96 T CB 0.016 68.894 68.868 0.017 0.000 0.899 96 T HN 0.030 nan 8.240 nan 0.000 0.491 100 N N 0.620 119.294 118.700 -0.045 0.000 2.708 100 N HA -0.225 4.516 4.740 0.001 0.000 0.249 100 N C -0.381 175.096 175.510 -0.056 0.000 1.097 100 N CA 0.234 53.252 53.050 -0.053 0.000 0.710 100 N CB -0.854 37.611 38.487 -0.037 0.000 1.032 100 N HN 0.306 nan 8.380 nan 0.000 0.551 101 L N 1.393 122.578 121.223 -0.062 0.000 2.363 101 L HA 0.255 4.596 4.340 0.001 0.000 0.286 101 L C -1.816 175.002 176.870 -0.088 0.000 1.106 101 L CA -1.535 53.272 54.840 -0.055 0.000 0.859 101 L CB 0.520 42.558 42.059 -0.034 0.000 1.223 101 L HN -0.112 nan 8.230 nan 0.000 0.446 102 P HA 0.075 nan 4.420 nan 0.000 0.220 102 P C -0.081 177.184 177.300 -0.058 0.000 1.806 102 P CA -0.220 62.828 63.100 -0.086 0.000 0.976 102 P CB 0.357 32.020 31.700 -0.061 0.000 1.952 103 L N 1.155 122.345 121.223 -0.056 0.000 3.036 103 L HA 0.265 4.606 4.340 0.001 0.000 0.237 103 L C -0.294 176.600 176.870 0.039 0.000 1.319 103 L CA -0.044 54.797 54.840 0.002 0.000 1.112 103 L CB -0.793 41.283 42.059 0.029 0.000 1.480 103 L HN -0.118 nan 8.230 nan 0.000 0.506 104 D N -0.022 120.375 120.400 -0.005 0.000 2.662 104 D HA 0.121 4.762 4.640 0.001 0.000 0.228 104 D C 1.205 177.579 176.300 0.123 0.000 1.093 104 D CA 0.255 54.295 54.000 0.066 0.000 1.075 104 D CB 0.291 41.075 40.800 -0.026 0.000 1.122 104 D HN 0.179 nan 8.370 nan 0.000 0.475 105 R N -0.092 120.493 120.500 0.141 0.000 2.834 105 R HA 0.047 4.388 4.340 0.001 0.000 0.129 105 R C 0.588 176.938 176.300 0.082 0.000 0.870 105 R CA 0.156 56.312 56.100 0.094 0.000 1.989 105 R CB 0.145 30.477 30.300 0.055 0.000 1.647 105 R HN -0.016 nan 8.270 nan 0.000 0.512 106 D N -0.391 120.065 120.400 0.093 0.000 2.354 106 D HA 0.023 4.664 4.640 0.001 0.000 0.209 106 D C 1.201 177.553 176.300 0.086 0.000 1.015 106 D CA 0.269 54.306 54.000 0.062 0.000 0.867 106 D CB 0.245 41.075 40.800 0.050 0.000 0.933 106 D HN 0.205 nan 8.370 nan 0.000 0.520 107 F N 0.852 120.798 119.950 -0.008 0.000 2.128 107 F HA -0.014 4.514 4.527 0.002 0.000 0.295 107 F C 2.016 177.818 175.800 0.002 0.000 1.100 107 F CA 1.084 59.085 58.000 0.002 0.000 1.260 107 F CB -0.111 38.897 39.000 0.014 0.000 1.009 107 F HN -0.171 nan 8.300 nan 0.000 0.476 108 I N 0.554 121.137 120.570 0.022 0.000 2.226 108 I HA -0.293 3.878 4.170 0.001 0.000 0.245 108 I C 1.977 178.014 176.117 -0.134 0.000 1.100 108 I CA 1.489 62.734 61.300 -0.091 0.000 1.374 108 I CB -0.614 37.419 38.000 0.056 0.000 1.057 108 I HN 0.163 nan 8.210 nan 0.000 0.413 109 D N 0.429 120.779 120.400 -0.084 0.000 2.178 109 D HA -0.180 4.461 4.640 0.001 0.000 0.201 109 D C 2.249 178.442 176.300 -0.179 0.000 0.980 109 D CA 1.033 54.975 54.000 -0.097 0.000 0.842 109 D CB -0.087 40.677 40.800 -0.059 0.000 0.948 109 D HN 0.284 nan 8.370 nan 0.000 0.472 110 R N 0.125 120.480 120.500 -0.241 0.000 2.073 110 R HA 0.028 4.369 4.340 0.001 0.000 0.229 110 R C 1.498 177.497 176.300 -0.501 0.000 1.120 110 R CA 0.082 55.946 56.100 -0.394 0.000 0.967 110 R CB -0.163 29.944 30.300 -0.322 0.000 0.862 110 R HN 0.088 nan 8.270 nan 0.000 0.436 114 Y N 0.657 120.805 120.300 -0.253 0.000 2.242 114 Y HA 0.032 4.583 4.550 0.001 0.000 0.291 114 Y C 0.680 176.147 175.900 -0.723 0.000 1.137 114 Y CA 0.724 58.497 58.100 -0.545 0.000 1.181 114 Y CB 0.184 38.191 38.460 -0.755 0.000 0.989 114 Y HN -0.103 nan 8.280 nan 0.000 0.527 118 P HA -0.065 nan 4.420 nan 0.000 0.216 118 P C 1.411 178.726 177.300 0.025 0.000 1.153 118 P CA 0.863 63.989 63.100 0.044 0.000 0.848 118 P CB 0.358 32.082 31.700 0.041 0.000 0.787 119 S N -0.546 115.170 115.700 0.028 0.000 2.370 119 S HA -0.174 4.297 4.470 0.001 0.000 0.226 119 S C 1.552 176.128 174.600 -0.041 0.000 1.033 119 S CA 1.581 59.788 58.200 0.011 0.000 1.011 119 S CB -1.093 62.128 63.200 0.035 0.000 0.852 119 S HN 0.222 nan 8.310 nan 0.000 0.457 120 D N 1.118 121.478 120.400 -0.066 0.000 2.144 120 D HA -0.077 4.564 4.640 0.001 0.000 0.200 120 D C 2.147 178.253 176.300 -0.324 0.000 0.978 120 D CA 0.905 54.763 54.000 -0.236 0.000 0.833 120 D CB -0.342 40.324 40.800 -0.224 0.000 0.961 120 D HN 0.496 nan 8.370 nan 0.000 0.470 121 Q N 0.246 119.977 119.800 -0.116 0.000 2.084 121 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 121 Q C 2.418 178.388 176.000 -0.050 0.000 0.978 121 Q CA 0.840 56.618 55.803 -0.041 0.000 0.844 121 Q CB 0.016 28.781 28.738 0.044 0.000 0.898 121 Q HN 0.129 nan 8.270 nan 0.000 0.426 122 V N 1.090 120.981 119.914 -0.038 0.000 2.295 122 V HA -0.268 3.853 4.120 0.001 0.000 0.246 122 V C 2.194 178.265 176.094 -0.038 0.000 1.049 122 V CA 1.630 63.919 62.300 -0.019 0.000 1.024 122 V CB -0.542 31.279 31.823 -0.003 0.000 0.648 122 V HN 0.339 nan 8.190 nan 0.000 0.447 123 L N 0.040 121.218 121.223 -0.076 0.000 2.046 123 L HA -0.172 4.169 4.340 0.001 0.000 0.208 123 L C 2.747 179.559 176.870 -0.096 0.000 1.077 123 L CA 1.600 56.392 54.840 -0.080 0.000 0.747 123 L CB -0.833 41.165 42.059 -0.102 0.000 0.896 123 L HN 0.364 nan 8.230 nan 0.000 0.432 124 A N 0.146 122.861 122.820 -0.175 0.000 1.908 124 A HA -0.190 4.131 4.320 0.001 0.000 0.218 124 A C 2.229 179.805 177.584 -0.014 0.000 1.181 124 A CA 1.597 53.555 52.037 -0.131 0.000 0.627 124 A CB -0.770 18.111 19.000 -0.198 0.000 0.818 124 A HN 0.375 nan 8.150 nan 0.000 0.445 125 L N -1.316 119.911 121.223 0.007 0.000 2.201 125 L HA -0.118 4.223 4.340 0.001 0.000 0.212 125 L C 2.757 179.645 176.870 0.030 0.000 1.105 125 L CA 1.018 55.890 54.840 0.052 0.000 0.775 125 L CB -0.328 41.772 42.059 0.068 0.000 0.913 125 L HN 0.332 nan 8.230 nan 0.000 0.440 126 R N -0.516 119.989 120.500 0.009 0.000 2.148 126 R HA -0.147 4.194 4.340 0.001 0.000 0.223 126 R C 2.107 178.410 176.300 0.005 0.000 1.088 126 R CA 0.788 56.894 56.100 0.009 0.000 0.985 126 R CB -0.002 30.303 30.300 0.008 0.000 0.880 126 R HN 0.169 nan 8.270 nan 0.000 0.451 127 E N 0.634 120.833 120.200 -0.002 0.000 2.107 127 E HA -0.099 4.252 4.350 0.001 0.000 0.191 127 E C 1.545 178.120 176.600 -0.041 0.000 0.982 127 E CA 0.768 57.158 56.400 -0.015 0.000 0.809 127 E CB -0.001 29.693 29.700 -0.010 0.000 0.756 127 E HN 0.030 nan 8.360 nan 0.000 0.459 128 L N 0.251 121.463 121.223 -0.019 0.000 2.083 128 L HA -0.115 4.226 4.340 0.001 0.000 0.209 128 L C 2.246 179.097 176.870 -0.033 0.000 1.083 128 L CA 1.358 56.184 54.840 -0.023 0.000 0.752 128 L CB -0.651 41.431 42.059 0.039 0.000 0.899 128 L HN 0.251 nan 8.230 nan 0.000 0.433 129 L N -0.796 120.417 121.223 -0.015 0.000 2.131 129 L HA -0.213 4.128 4.340 0.001 0.000 0.210 129 L C 1.828 178.680 176.870 -0.031 0.000 1.092 129 L CA 0.766 55.596 54.840 -0.017 0.000 0.759 129 L CB -0.453 41.605 42.059 -0.002 0.000 0.903 129 L HN 0.346 nan 8.230 nan 0.000 0.435 130 N N -0.065 118.609 118.700 -0.042 0.000 2.573 130 N HA -0.113 4.628 4.740 0.001 0.000 0.187 130 N C 0.762 176.222 175.510 -0.083 0.000 1.107 130 N CA 0.322 53.336 53.050 -0.060 0.000 0.918 130 N CB -0.242 38.192 38.487 -0.088 0.000 0.966 130 N HN 0.362 nan 8.380 nan 0.000 0.448 134 L N 0.971 122.170 121.223 -0.041 0.000 2.439 134 L HA 0.688 5.029 4.340 0.001 0.000 0.261 134 L C 0.821 177.669 176.870 -0.035 0.000 1.153 134 L CA -0.652 54.162 54.840 -0.043 0.000 0.808 134 L CB 0.115 42.143 42.059 -0.052 0.000 1.126 134 L HN -0.100 nan 8.230 nan 0.000 0.460 135 T N -1.414 113.118 114.554 -0.037 0.000 2.918 135 T HA 0.351 4.702 4.350 0.001 0.000 0.302 135 T C 1.328 176.012 174.700 -0.027 0.000 1.045 135 T CA -0.205 61.877 62.100 -0.030 0.000 1.114 135 T CB 1.387 70.237 68.868 -0.031 0.000 0.965 135 T HN 0.842 nan 8.240 nan 0.000 0.540 136 A N 1.820 124.627 122.820 -0.021 0.000 1.971 136 A HA -0.231 4.090 4.320 0.001 0.000 0.222 136 A C 2.265 179.839 177.584 -0.017 0.000 1.182 136 A CA 2.175 54.202 52.037 -0.017 0.000 0.649 136 A CB -1.025 17.967 19.000 -0.013 0.000 0.818 136 A HN 1.068 nan 8.150 nan 0.000 0.458 137 E N -0.904 119.284 120.200 -0.020 0.000 2.230 137 E HA -0.147 4.203 4.350 0.001 0.000 0.192 137 E C 1.895 178.480 176.600 -0.026 0.000 0.987 137 E CA 0.841 57.229 56.400 -0.020 0.000 0.841 137 E CB -0.367 29.321 29.700 -0.020 0.000 0.783 137 E HN 0.729 nan 8.360 nan 0.000 0.481 138 Q N 0.739 120.518 119.800 -0.035 0.000 2.167 138 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 138 Q C 2.272 178.252 176.000 -0.032 0.000 0.970 138 Q CA 1.492 57.267 55.803 -0.046 0.000 0.855 138 Q CB 0.148 28.848 28.738 -0.062 0.000 0.911 138 Q HN 0.228 nan 8.270 nan 0.000 0.438 139 V N 1.003 120.903 119.914 -0.023 0.000 2.307 139 V HA -0.228 3.893 4.120 0.001 0.000 0.245 139 V C 2.248 178.338 176.094 -0.006 0.000 1.045 139 V CA 1.860 64.152 62.300 -0.013 0.000 1.024 139 V CB -0.537 31.279 31.823 -0.012 0.000 0.651 139 V HN 0.410 nan 8.190 nan 0.000 0.449 140 E N 0.087 120.283 120.200 -0.007 0.000 2.106 140 E HA -0.224 4.127 4.350 0.001 0.000 0.192 140 E C 2.147 178.748 176.600 0.002 0.000 0.984 140 E CA 1.322 57.721 56.400 -0.002 0.000 0.806 140 E CB -0.013 29.685 29.700 -0.004 0.000 0.750 140 E HN 0.484 nan 8.360 nan 0.000 0.458 141 L N 0.454 121.675 121.223 -0.003 0.000 2.131 141 L HA -0.061 4.279 4.340 0.001 0.000 0.206 141 L C 2.298 179.178 176.870 0.017 0.000 1.087 141 L CA 0.742 55.583 54.840 0.002 0.000 0.767 141 L CB -0.303 41.747 42.059 -0.014 0.000 0.917 141 L HN 0.129 nan 8.230 nan 0.000 0.441 142 L N -0.651 120.580 121.223 0.014 0.000 2.027 142 L HA -0.061 4.280 4.340 0.001 0.000 0.206 142 L C 1.725 178.621 176.870 0.043 0.000 1.074 142 L CA 1.631 56.494 54.840 0.039 0.000 0.745 142 L CB -1.034 41.042 42.059 0.027 0.000 0.898 142 L HN 0.528 nan 8.230 nan 0.000 0.433 146 I N 2.285 122.882 120.570 0.045 0.000 2.151 146 I HA -0.302 3.869 4.170 0.001 0.000 0.243 146 I C 2.081 178.215 176.117 0.028 0.000 1.080 146 I CA 1.931 63.252 61.300 0.035 0.000 1.339 146 I CB -0.406 37.612 38.000 0.031 0.000 1.039 146 I HN 0.368 nan 8.210 nan 0.000 0.409 147 N N 0.571 119.287 118.700 0.025 0.000 2.244 147 N HA -0.159 4.582 4.740 0.001 0.000 0.183 147 N C 1.694 177.216 175.510 0.020 0.000 1.016 147 N CA 1.039 54.102 53.050 0.020 0.000 0.866 147 N CB -0.214 38.283 38.487 0.018 0.000 0.980 147 N HN 0.447 nan 8.380 nan 0.000 0.430 148 E N 0.388 120.602 120.200 0.024 0.000 2.077 148 E HA -0.074 4.277 4.350 0.001 0.000 0.193 148 E C 1.900 178.513 176.600 0.021 0.000 0.989 148 E CA 0.699 57.112 56.400 0.022 0.000 0.800 148 E CB -0.023 29.693 29.700 0.026 0.000 0.746 148 E HN 0.381 nan 8.360 nan 0.000 0.452 149 I N 0.907 121.492 120.570 0.025 0.000 2.286 149 I HA -0.221 3.950 4.170 0.001 0.000 0.245 149 I C 2.615 178.744 176.117 0.021 0.000 1.104 149 I CA 0.655 61.969 61.300 0.024 0.000 1.397 149 I CB -0.188 37.828 38.000 0.027 0.000 1.072 149 I HN 0.134 nan 8.210 nan 0.000 0.417 150 I N 0.984 121.566 120.570 0.020 0.000 2.127 150 I HA -0.208 3.963 4.170 0.001 0.000 0.241 150 I C 1.511 177.637 176.117 0.015 0.000 1.075 150 I CA 0.844 62.155 61.300 0.018 0.000 1.334 150 I CB 0.050 38.060 38.000 0.018 0.000 1.040 150 I HN 0.277 nan 8.210 nan 0.000 0.405 151 S N 0.660 116.367 115.700 0.013 0.000 2.537 151 S HA 0.321 4.791 4.470 0.001 0.000 0.286 151 S C 0.891 175.496 174.600 0.009 0.000 1.299 151 S CA -0.061 58.144 58.200 0.009 0.000 1.067 151 S CB 0.990 64.195 63.200 0.009 0.000 0.864 151 S HN 0.837 nan 8.310 nan 0.000 0.494 152 G N 1.025 109.827 108.800 0.005 0.000 2.176 152 G HA2 -0.233 3.727 3.960 0.001 0.000 0.253 152 G HA3 -0.233 3.727 3.960 0.001 0.000 0.253 152 G C 0.370 175.273 174.900 0.005 0.000 0.979 152 G CA 0.256 45.358 45.100 0.004 0.000 0.641 152 G HN 1.631 nan 8.290 nan 0.000 0.530 153 S N -0.379 115.325 115.700 0.007 0.000 2.865 153 S HA 0.336 4.807 4.470 0.001 0.000 0.229 153 S C 0.445 175.052 174.600 0.011 0.000 0.759 153 S CA 0.639 58.845 58.200 0.010 0.000 1.142 153 S CB 0.081 63.292 63.200 0.017 0.000 1.380 153 S HN 0.500 nan 8.310 nan 0.000 0.525 157 V N 3.021 122.964 119.914 0.048 0.000 2.307 157 V HA -0.085 4.036 4.120 0.001 0.000 0.245 157 V C 1.961 178.093 176.094 0.064 0.000 1.045 157 V CA 2.577 64.908 62.300 0.051 0.000 1.024 157 V CB -1.015 30.830 31.823 0.037 0.000 0.651 157 V HN 0.521 nan 8.190 nan 0.000 0.449 158 N N 0.343 119.081 118.700 0.063 0.000 2.166 158 N HA -0.112 4.629 4.740 0.001 0.000 0.186 158 N C 1.869 177.453 175.510 0.124 0.000 1.019 158 N CA 1.282 54.379 53.050 0.078 0.000 0.856 158 N CB -0.338 38.190 38.487 0.068 0.000 0.993 158 N HN 0.477 nan 8.380 nan 0.000 0.426 159 A N 0.550 123.460 122.820 0.152 0.000 1.898 159 A HA 0.012 4.333 4.320 0.001 0.000 0.216 159 A C 2.342 180.096 177.584 0.284 0.000 1.181 159 A CA 1.678 53.880 52.037 0.275 0.000 0.620 159 A CB -1.174 17.957 19.000 0.218 0.000 0.819 159 A HN 0.382 nan 8.150 nan 0.000 0.442 160 G N -0.011 108.904 108.800 0.193 0.000 2.422 160 G HA2 -0.153 3.808 3.960 0.001 0.000 0.218 160 G HA3 -0.153 3.808 3.960 0.001 0.000 0.218 160 G C 1.506 176.474 174.900 0.115 0.000 1.146 160 G CA 1.144 46.343 45.100 0.164 0.000 0.769 160 G HN 0.481 nan 8.290 nan 0.000 0.547 161 I N 0.994 121.617 120.570 0.090 0.000 2.193 161 I HA -0.124 4.046 4.170 0.001 0.000 0.240 161 I C 2.376 178.522 176.117 0.049 0.000 1.084 161 I CA 0.841 62.175 61.300 0.056 0.000 1.365 161 I CB -0.247 37.779 38.000 0.043 0.000 1.064 161 I HN 0.024 nan 8.210 nan 0.000 0.410 162 N N 0.700 119.438 118.700 0.063 0.000 2.272 162 N HA -0.141 4.600 4.740 0.001 0.000 0.185 162 N C 1.734 177.224 175.510 -0.033 0.000 1.014 162 N CA 1.718 54.787 53.050 0.032 0.000 0.870 162 N CB -0.372 38.157 38.487 0.071 0.000 0.975 162 N HN 0.403 nan 8.380 nan 0.000 0.433 163 S N -1.073 114.598 115.700 -0.048 0.000 2.577 163 S HA 0.422 4.892 4.470 0.001 0.000 0.219 163 S C 1.698 176.302 174.600 0.007 0.000 0.962 163 S CA 0.086 58.194 58.200 -0.153 0.000 0.921 163 S CB 0.366 63.331 63.200 -0.393 0.000 0.789 163 S HN 0.266 nan 8.310 nan 0.000 0.497 164 A N 2.952 125.793 122.820 0.034 0.000 1.877 164 A HA 0.046 4.366 4.320 0.001 0.000 0.216 164 A C 2.096 179.713 177.584 0.055 0.000 1.186 164 A CA 1.423 53.493 52.037 0.054 0.000 0.620 164 A CB -0.664 18.358 19.000 0.036 0.000 0.822 164 A HN 0.534 nan 8.150 nan 0.000 0.443 165 I N -0.005 120.586 120.570 0.036 0.000 2.226 165 I HA -0.219 3.952 4.170 0.001 0.000 0.245 165 I C 2.501 178.665 176.117 0.078 0.000 1.100 165 I CA 1.290 62.612 61.300 0.036 0.000 1.374 165 I CB -1.534 36.474 38.000 0.013 0.000 1.057 165 I HN 0.395 nan 8.210 nan 0.000 0.413 166 Q N 0.772 120.644 119.800 0.120 0.000 2.167 166 Q HA 0.048 4.389 4.340 0.001 0.000 0.202 166 Q C 1.385 177.622 176.000 0.394 0.000 0.970 166 Q CA 0.781 56.753 55.803 0.281 0.000 0.855 166 Q CB -0.449 28.409 28.738 0.199 0.000 0.911 166 Q HN 0.513 nan 8.270 nan 0.000 0.438 170 F N 0.782 120.671 119.950 -0.102 0.000 2.259 170 F HA 0.051 4.578 4.527 0.001 0.000 0.298 170 F C 2.252 177.904 175.800 -0.247 0.000 1.088 170 F CA 1.765 59.660 58.000 -0.175 0.000 1.358 170 F CB -0.568 38.294 39.000 -0.230 0.000 1.040 170 F HN 0.232 nan 8.300 nan 0.000 0.505 171 G N -0.583 108.169 108.800 -0.080 0.000 2.422 171 G HA2 -0.276 3.685 3.960 0.001 0.000 0.218 171 G HA3 -0.276 3.685 3.960 0.001 0.000 0.218 171 G C 0.844 175.688 174.900 -0.094 0.000 1.146 171 G CA 0.587 45.608 45.100 -0.133 0.000 0.769 171 G HN 0.343 nan 8.290 nan 0.000 0.547 177 E N 2.973 123.166 120.200 -0.012 0.000 2.351 177 E HA 0.123 4.474 4.350 0.001 0.000 0.266 177 E C -1.664 174.922 176.600 -0.024 0.000 1.031 177 E CA -1.367 55.032 56.400 -0.002 0.000 0.911 177 E CB 1.022 30.738 29.700 0.026 0.000 0.986 177 E HN 0.294 nan 8.360 nan 0.000 0.446 178 P HA -0.239 nan 4.420 nan 0.000 0.216 178 P C 1.091 178.388 177.300 -0.006 0.000 1.150 178 P CA 1.369 64.446 63.100 -0.039 0.000 0.837 178 P CB 0.208 31.904 31.700 -0.007 0.000 0.786 179 Q N -1.318 118.502 119.800 0.033 0.000 2.291 179 Q HA -0.116 4.225 4.340 0.001 0.000 0.206 179 Q C 1.692 177.740 176.000 0.080 0.000 0.976 179 Q CA 1.326 57.168 55.803 0.064 0.000 0.875 179 Q CB -1.366 27.416 28.738 0.074 0.000 0.927 179 Q HN 0.118 nan 8.270 nan 0.000 0.450 180 L N 0.110 121.375 121.223 0.070 0.000 2.109 180 L HA 0.024 4.365 4.340 0.001 0.000 0.207 180 L C 2.053 179.016 176.870 0.156 0.000 1.086 180 L CA 1.415 56.333 54.840 0.130 0.000 0.760 180 L CB -0.584 41.569 42.059 0.157 0.000 0.910 180 L HN 0.336 nan 8.230 nan 0.000 0.437 181 L N -1.340 119.863 121.223 -0.033 0.000 2.156 181 L HA -0.145 4.196 4.340 0.001 0.000 0.208 181 L C 2.644 179.577 176.870 0.104 0.000 1.095 181 L CA 0.692 55.373 54.840 -0.265 0.000 0.770 181 L CB -0.363 41.214 42.059 -0.803 0.000 0.914 181 L HN 0.245 nan 8.230 nan 0.000 0.439 182 R N 0.568 121.158 120.500 0.151 0.000 2.096 182 R HA -0.155 4.186 4.340 0.001 0.000 0.235 182 R C 2.306 178.766 176.300 0.267 0.000 1.127 182 R CA 1.379 57.624 56.100 0.242 0.000 0.968 182 R CB -0.159 30.240 30.300 0.165 0.000 0.861 182 R HN 0.309 nan 8.270 nan 0.000 0.440 183 A N 0.200 123.154 122.820 0.224 0.000 1.969 183 A HA -0.185 4.135 4.320 0.001 0.000 0.218 183 A C 2.450 180.216 177.584 0.302 0.000 1.169 183 A CA 1.400 53.573 52.037 0.226 0.000 0.635 183 A CB -1.112 18.001 19.000 0.188 0.000 0.810 183 A HN 0.652 nan 8.150 nan 0.000 0.445 184 C N -1.856 117.662 119.300 0.363 0.000 2.429 184 C HA -0.120 4.341 4.460 0.001 0.000 0.277 184 C C 2.421 177.692 174.990 0.468 0.000 1.262 184 C CA 1.374 60.656 59.018 0.439 0.000 1.733 184 C CB -1.310 26.583 27.740 0.256 0.000 2.010 184 C HN 0.688 nan 8.230 nan 0.000 0.483 185 Y N 1.393 121.879 120.300 0.309 0.000 2.184 185 Y HA 0.036 4.586 4.550 0.001 0.000 0.290 185 Y C 2.660 178.722 175.900 0.269 0.000 1.129 185 Y CA 1.874 60.106 58.100 0.221 0.000 1.144 185 Y CB -0.599 37.901 38.460 0.066 0.000 0.995 185 Y HN 0.254 nan 8.280 nan 0.000 0.513 186 R N -0.437 120.180 120.500 0.196 0.000 2.097 186 R HA -0.178 4.162 4.340 0.001 0.000 0.236 186 R C 2.584 178.923 176.300 0.065 0.000 1.135 186 R CA 1.591 57.737 56.100 0.076 0.000 0.934 186 R CB -1.188 29.192 30.300 0.135 0.000 0.846 186 R HN 0.519 nan 8.270 nan 0.000 0.431 187 G N 0.280 109.180 108.800 0.166 0.000 2.469 187 G HA2 -0.315 3.645 3.960 0.001 0.000 0.220 187 G HA3 -0.315 3.645 3.960 0.001 0.000 0.220 187 G C 1.233 176.243 174.900 0.183 0.000 1.136 187 G CA 0.648 45.850 45.100 0.172 0.000 0.759 187 G HN 0.294 nan 8.290 nan 0.000 0.562 188 F N 2.206 122.215 119.950 0.098 0.000 2.134 188 F HA -0.020 4.509 4.527 0.002 0.000 0.299 188 F C 2.393 178.183 175.800 -0.016 0.000 1.097 188 F CA 1.349 59.408 58.000 0.098 0.000 1.264 188 F CB -0.165 38.961 39.000 0.211 0.000 1.001 188 F HN 0.244 nan 8.300 nan 0.000 0.479 189 I N -1.866 118.588 120.570 -0.194 0.000 3.564 189 I HA 0.103 4.274 4.170 0.001 0.000 0.294 189 I C 0.210 176.215 176.117 -0.188 0.000 1.289 189 I CA 0.628 61.760 61.300 -0.280 0.000 1.325 189 I CB -0.244 37.584 38.000 -0.285 0.000 1.039 189 I HN 0.064 nan 8.210 nan 0.000 0.474 190 M N 1.596 121.124 119.600 -0.120 0.000 3.600 190 M HA 0.472 4.953 4.480 0.001 0.000 0.397 190 M C 0.273 176.549 176.300 -0.039 0.000 1.860 190 M CA -0.098 55.155 55.300 -0.078 0.000 0.514 190 M CB 1.618 34.186 32.600 -0.054 0.000 1.473 190 M HN 0.259 nan 8.290 nan 0.000 0.485 191 G N -0.346 108.426 108.800 -0.048 0.000 2.834 191 G HA2 -0.133 3.827 3.960 0.001 0.000 0.217 191 G HA3 -0.133 3.827 3.960 0.001 0.000 0.217 191 G C 0.370 175.230 174.900 -0.066 0.000 0.974 191 G CA -0.385 44.655 45.100 -0.101 0.000 0.826 191 G HN 0.498 nan 8.290 nan 0.000 0.584 192 N N 0.422 119.100 118.700 -0.036 0.000 2.109 192 N HA 0.042 4.782 4.740 0.001 0.000 0.188 192 N C 1.741 177.246 175.510 -0.007 0.000 1.034 192 N CA 1.109 54.148 53.050 -0.017 0.000 0.846 192 N CB 0.095 38.575 38.487 -0.012 0.000 1.010 192 N HN 0.758 nan 8.380 nan 0.000 0.425 193 I N 0.919 121.480 120.570 -0.015 0.000 3.161 193 I HA -0.021 4.149 4.170 0.001 0.000 0.284 193 I C 0.947 177.049 176.117 -0.026 0.000 1.252 193 I CA -0.513 60.778 61.300 -0.015 0.000 1.374 193 I CB 0.395 38.382 38.000 -0.021 0.000 1.359 193 I HN 0.005 nan 8.210 nan 0.000 0.606 194 S N 2.608 118.294 115.700 -0.024 0.000 2.634 194 S HA 0.207 4.678 4.470 0.001 0.000 0.261 194 S C 1.026 175.590 174.600 -0.061 0.000 1.271 194 S CA -0.048 58.132 58.200 -0.035 0.000 0.985 194 S CB 1.190 64.376 63.200 -0.023 0.000 0.968 194 S HN 0.771 nan 8.310 nan 0.000 0.568 195 T N 1.753 116.264 114.554 -0.071 0.000 2.622 195 T HA -0.140 4.211 4.350 0.001 0.000 0.266 195 T C 2.208 176.853 174.700 -0.091 0.000 1.047 195 T CA 2.288 64.339 62.100 -0.082 0.000 1.159 195 T CB -1.359 67.444 68.868 -0.108 0.000 0.863 195 T HN 0.967 nan 8.240 nan 0.000 0.422 196 T N 0.682 115.175 114.554 -0.101 0.000 2.833 196 T HA -0.130 4.221 4.350 0.001 0.000 0.269 196 T C 1.590 176.264 174.700 -0.044 0.000 1.054 196 T CA 1.278 63.328 62.100 -0.082 0.000 1.135 196 T CB -0.468 68.340 68.868 -0.101 0.000 0.869 196 T HN 0.171 nan 8.240 nan 0.000 0.466 197 D N 0.959 121.327 120.400 -0.053 0.000 2.144 197 D HA -0.070 4.571 4.640 0.001 0.000 0.200 197 D C 2.256 178.494 176.300 -0.104 0.000 0.978 197 D CA 1.147 55.122 54.000 -0.042 0.000 0.833 197 D CB -0.367 40.423 40.800 -0.017 0.000 0.961 197 D HN 0.448 nan 8.370 nan 0.000 0.470 198 Q N -0.371 119.319 119.800 -0.184 0.000 2.050 198 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 198 Q C 2.026 177.696 176.000 -0.550 0.000 0.980 198 Q CA 1.266 56.798 55.803 -0.452 0.000 0.840 198 Q CB -0.564 27.862 28.738 -0.521 0.000 0.898 198 Q HN 0.337 nan 8.270 nan 0.000 0.424 199 Y N 0.101 120.179 120.300 -0.370 0.000 2.128 199 Y HA -0.224 4.327 4.550 0.001 0.000 0.284 199 Y C 1.824 177.702 175.900 -0.037 0.000 1.154 199 Y CA 1.927 59.946 58.100 -0.135 0.000 1.149 199 Y CB -0.168 38.261 38.460 -0.053 0.000 0.976 199 Y HN 0.173 nan 8.280 nan 0.000 0.505 200 I N -0.102 120.495 120.570 0.046 0.000 2.226 200 I HA -0.318 3.853 4.170 0.001 0.000 0.245 200 I C 2.527 178.645 176.117 0.002 0.000 1.100 200 I CA 1.906 63.209 61.300 0.004 0.000 1.374 200 I CB -0.479 37.501 38.000 -0.035 0.000 1.057 200 I HN 0.283 nan 8.210 nan 0.000 0.413 201 E N 0.366 120.541 120.200 -0.041 0.000 2.110 201 E HA -0.243 4.108 4.350 0.001 0.000 0.193 201 E C 2.093 178.779 176.600 0.143 0.000 0.988 201 E CA 1.410 57.809 56.400 -0.001 0.000 0.804 201 E CB -0.032 29.626 29.700 -0.069 0.000 0.745 201 E HN 0.461 nan 8.360 nan 0.000 0.458 202 W N 0.727 122.061 121.300 0.057 0.000 2.436 202 W HA -0.016 4.644 4.660 0.001 0.000 0.284 202 W C 2.135 178.703 176.519 0.080 0.000 1.225 202 W CA 0.117 57.553 57.345 0.152 0.000 1.271 202 W CB -0.930 28.577 29.460 0.078 0.000 1.114 202 W HN 0.191 nan 8.180 nan 0.000 0.559 203 L N 0.028 121.343 121.223 0.154 0.000 2.083 203 L HA -0.116 4.225 4.340 0.001 0.000 0.209 203 L C 2.279 179.209 176.870 0.100 0.000 1.083 203 L CA 1.994 56.874 54.840 0.067 0.000 0.752 203 L CB -0.927 41.141 42.059 0.015 0.000 0.899 203 L HN 0.013 nan 8.230 nan 0.000 0.433 204 G N -1.194 107.651 108.800 0.075 0.000 2.426 204 G HA2 -0.199 3.762 3.960 0.001 0.000 0.214 204 G HA3 -0.199 3.762 3.960 0.001 0.000 0.214 204 G C 1.277 176.156 174.900 -0.034 0.000 1.156 204 G CA 0.201 45.323 45.100 0.036 0.000 0.802 204 G HN 0.308 nan 8.290 nan 0.000 0.534 205 N N 0.139 118.764 118.700 -0.125 0.000 2.270 205 N HA 0.025 4.766 4.740 0.001 0.000 0.181 205 N C 1.233 176.368 175.510 -0.625 0.000 1.016 205 N CA 0.761 53.544 53.050 -0.445 0.000 0.870 205 N CB -0.140 37.923 38.487 -0.706 0.000 0.979 205 N HN 0.363 nan 8.380 nan 0.000 0.431 206 F N -0.599 119.398 119.950 0.078 0.000 2.746 206 F HA 0.417 4.945 4.527 0.001 0.000 0.313 206 F C 1.346 177.236 175.800 0.150 0.000 1.095 206 F CA 0.177 58.224 58.000 0.077 0.000 1.224 206 F CB 0.234 39.232 39.000 -0.003 0.000 1.060 206 F HN -0.058 nan 8.300 nan 0.000 0.584 207 G N 0.353 109.283 108.800 0.217 0.000 2.662 207 G HA2 -0.262 3.699 3.960 0.001 0.000 0.686 207 G HA3 -0.262 3.699 3.960 0.001 0.000 0.686 207 G C 0.092 175.073 174.900 0.136 0.000 1.271 207 G CA -0.399 44.799 45.100 0.163 0.000 0.816 207 G HN 0.070 nan 8.290 nan 0.000 0.608 208 F N 1.432 121.363 119.950 -0.033 0.000 2.095 208 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 208 F C 2.387 178.102 175.800 -0.140 0.000 1.104 208 F CA 2.681 60.638 58.000 -0.071 0.000 1.232 208 F CB -0.248 38.722 39.000 -0.050 0.000 0.987 208 F HN 0.518 nan 8.300 nan 0.000 0.475 209 N N -1.278 117.355 118.700 -0.112 0.000 2.381 209 N HA -0.147 4.593 4.740 0.001 0.000 0.182 209 N C 1.191 176.488 175.510 -0.354 0.000 1.025 209 N CA 1.295 54.175 53.050 -0.284 0.000 0.888 209 N CB -0.355 37.951 38.487 -0.302 0.000 0.965 209 N HN 0.359 nan 8.380 nan 0.000 0.438 210 H N 0.030 119.030 119.070 -0.117 0.000 2.622 210 H HA 0.189 4.746 4.556 0.002 0.000 0.269 210 H C 1.595 176.808 175.328 -0.191 0.000 0.977 210 H CA 0.159 56.135 56.048 -0.120 0.000 1.179 210 H CB 0.261 29.986 29.762 -0.062 0.000 1.458 210 H HN 0.385 nan 8.280 nan 0.000 0.531 211 R N 0.757 121.136 120.500 -0.201 0.000 2.139 211 R HA -0.150 4.190 4.340 0.001 0.000 0.243 211 R C 0.844 177.052 176.300 -0.154 0.000 1.145 211 R CA 1.723 57.661 56.100 -0.270 0.000 0.976 211 R CB -0.686 29.342 30.300 -0.454 0.000 0.866 211 R HN 0.442 nan 8.270 nan 0.000 0.449 212 H N -0.170 118.868 119.070 -0.054 0.000 2.465 212 H HA 0.108 4.665 4.556 0.001 0.000 0.289 212 H C 1.660 176.980 175.328 -0.013 0.000 1.022 212 H CA 1.160 57.210 56.048 0.003 0.000 1.340 212 H CB 0.422 30.186 29.762 0.004 0.000 1.437 212 H HN 0.214 nan 8.280 nan 0.000 0.539 213 T N 0.884 115.486 114.554 0.080 0.000 2.904 213 T HA -0.094 4.257 4.350 0.001 0.000 0.267 213 T C 1.974 176.610 174.700 -0.106 0.000 1.059 213 T CA 0.724 62.857 62.100 0.055 0.000 1.137 213 T CB -0.105 68.827 68.868 0.106 0.000 0.879 213 T HN 0.165 nan 8.240 nan 0.000 0.467 214 I N 1.208 121.642 120.570 -0.228 0.000 2.286 214 I HA -0.094 4.077 4.170 0.001 0.000 0.248 214 I C 2.350 178.148 176.117 -0.532 0.000 1.115 214 I CA 0.780 61.778 61.300 -0.504 0.000 1.392 214 I CB -0.231 37.361 38.000 -0.681 0.000 1.065 214 I HN 0.077 nan 8.210 nan 0.000 0.418 215 V N 0.801 120.530 119.914 -0.308 0.000 2.515 215 V HA -0.225 3.896 4.120 0.001 0.000 0.250 215 V C 2.137 178.095 176.094 -0.227 0.000 1.058 215 V CA 2.157 64.324 62.300 -0.222 0.000 1.064 215 V CB -0.776 31.089 31.823 0.071 0.000 0.675 215 V HN 0.491 nan 8.190 nan 0.000 0.461 216 N N 0.144 118.740 118.700 -0.173 0.000 2.188 216 N HA -0.145 4.596 4.740 0.001 0.000 0.184 216 N C 1.649 176.919 175.510 -0.400 0.000 1.018 216 N CA 1.901 54.865 53.050 -0.144 0.000 0.858 216 N CB -0.584 37.932 38.487 0.050 0.000 0.989 216 N HN 0.700 nan 8.380 nan 0.000 0.426 217 F N 1.807 121.202 119.950 -0.925 0.000 2.134 217 F HA -0.104 4.423 4.527 0.001 0.000 0.299 217 F C 2.004 177.354 175.800 -0.750 0.000 1.097 217 F CA 0.894 58.042 58.000 -1.420 0.000 1.264 217 F CB -0.520 37.653 39.000 -1.379 0.000 1.001 217 F HN -0.222 nan 8.300 nan 0.000 0.479 218 V N 0.745 120.135 119.914 -0.874 0.000 2.343 218 V HA -0.301 3.820 4.120 0.001 0.000 0.247 218 V C 2.469 178.293 176.094 -0.450 0.000 1.051 218 V CA 2.301 64.160 62.300 -0.735 0.000 1.036 218 V CB -0.794 30.659 31.823 -0.617 0.000 0.654 218 V HN 0.482 nan 8.190 nan 0.000 0.451 219 E N -0.550 119.449 120.200 -0.336 0.000 2.047 219 E HA -0.233 4.118 4.350 0.001 0.000 0.191 219 E C 2.355 178.838 176.600 -0.194 0.000 0.987 219 E CA 1.044 57.338 56.400 -0.176 0.000 0.799 219 E CB -0.021 29.615 29.700 -0.107 0.000 0.752 219 E HN 0.509 nan 8.360 nan 0.000 0.449 220 Q N 0.127 119.778 119.800 -0.248 0.000 2.124 220 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 220 Q C 2.336 178.171 176.000 -0.275 0.000 0.977 220 Q CA 1.245 56.946 55.803 -0.170 0.000 0.850 220 Q CB -0.160 28.574 28.738 -0.008 0.000 0.901 220 Q HN 0.182 nan 8.270 nan 0.000 0.429 221 S N 1.138 116.515 115.700 -0.538 0.000 2.383 221 S HA -0.099 4.372 4.470 0.001 0.000 0.227 221 S C 1.887 176.189 174.600 -0.496 0.000 1.026 221 S CA 0.638 58.396 58.200 -0.736 0.000 0.981 221 S CB -0.189 62.127 63.200 -1.473 0.000 0.818 221 S HN 0.246 nan 8.310 nan 0.000 0.472 222 L N 1.964 123.055 121.223 -0.221 0.000 2.046 222 L HA 0.013 4.354 4.340 0.001 0.000 0.208 222 L C 1.850 178.659 176.870 -0.102 0.000 1.077 222 L CA 1.572 56.444 54.840 0.054 0.000 0.747 222 L CB -0.549 41.595 42.059 0.142 0.000 0.896 222 L HN 0.260 nan 8.230 nan 0.000 0.432 223 I N -1.636 118.853 120.570 -0.135 0.000 2.179 223 I HA -0.273 3.898 4.170 0.001 0.000 0.242 223 I C 2.314 178.345 176.117 -0.143 0.000 1.088 223 I CA 1.199 62.413 61.300 -0.142 0.000 1.357 223 I CB -0.354 37.584 38.000 -0.103 0.000 1.051 223 I HN 0.059 nan 8.210 nan 0.000 0.409 224 V N 0.504 120.338 119.914 -0.134 0.000 2.515 224 V HA -0.287 3.834 4.120 0.001 0.000 0.250 224 V C 2.183 178.230 176.094 -0.079 0.000 1.058 224 V CA 2.007 64.245 62.300 -0.104 0.000 1.064 224 V CB -0.600 31.158 31.823 -0.108 0.000 0.675 224 V HN 0.451 nan 8.190 nan 0.000 0.461 225 D N -0.084 120.275 120.400 -0.069 0.000 2.144 225 D HA -0.170 4.471 4.640 0.001 0.000 0.199 225 D C 2.113 178.427 176.300 0.023 0.000 0.984 225 D CA 1.525 55.567 54.000 0.071 0.000 0.834 225 D CB -0.108 40.873 40.800 0.301 0.000 0.955 225 D HN 0.382 nan 8.370 nan 0.000 0.465 226 M N -0.254 119.191 119.600 -0.259 0.000 2.319 226 M HA -0.066 4.415 4.480 0.001 0.000 0.265 226 M C 0.756 176.971 176.300 -0.141 0.000 1.068 226 M CA 0.857 55.917 55.300 -0.401 0.000 1.118 226 M CB 0.248 32.475 32.600 -0.622 0.000 1.395 226 M HN -0.167 nan 8.290 nan 0.000 0.435 227 D N 0.035 120.378 120.400 -0.096 0.000 2.339 227 D HA 0.127 4.768 4.640 0.001 0.000 0.217 227 D C 0.116 176.406 176.300 -0.017 0.000 1.050 227 D CA 0.238 54.207 54.000 -0.052 0.000 0.856 227 D CB 0.261 41.027 40.800 -0.057 0.000 0.922 227 D HN 0.095 nan 8.370 nan 0.000 0.518 228 S N 0.958 116.661 115.700 0.006 0.000 2.592 228 S HA 0.144 4.614 4.470 0.001 0.000 0.271 228 S C 0.690 175.311 174.600 0.035 0.000 1.326 228 S CA -0.694 57.522 58.200 0.026 0.000 1.024 228 S CB 1.286 64.517 63.200 0.051 0.000 0.921 228 S HN 0.252 nan 8.310 nan 0.000 0.527 232 S N -1.644 114.143 115.700 0.144 0.000 2.481 232 S HA 0.069 4.540 4.470 0.001 0.000 0.231 232 S C 0.690 175.184 174.600 -0.176 0.000 0.996 232 S CA 0.534 58.739 58.200 0.009 0.000 0.942 232 S CB -0.205 63.026 63.200 0.052 0.000 0.768 232 S HN 0.513 nan 8.310 nan 0.000 0.520 233 C N 2.546 121.582 119.300 -0.440 0.000 2.848 233 C HA 0.735 5.196 4.460 0.001 0.000 0.317 233 C C 0.279 174.983 174.990 -0.476 0.000 1.260 233 C CA -1.122 57.455 59.018 -0.736 0.000 1.656 233 C CB 1.566 28.397 27.740 -1.516 0.000 2.174 233 C HN 0.752 nan 8.230 nan 0.000 0.479 234 N N 0.934 119.469 118.700 -0.276 0.000 2.476 234 N HA 0.506 5.247 4.740 0.001 0.000 0.287 234 N C 0.737 176.263 175.510 0.027 0.000 1.262 234 N CA -0.029 52.978 53.050 -0.071 0.000 0.980 234 N CB 0.045 38.494 38.487 -0.064 0.000 1.163 234 N HN 0.658 nan 8.380 nan 0.000 0.592 235 A N -0.681 122.148 122.820 0.015 0.000 1.865 235 A HA -0.179 4.141 4.320 0.001 0.000 0.217 235 A C 1.863 179.507 177.584 0.100 0.000 1.191 235 A CA 1.426 53.484 52.037 0.036 0.000 0.623 235 A CB -1.395 17.517 19.000 -0.146 0.000 0.826 235 A HN 0.652 nan 8.150 nan 0.000 0.444 236 Y N 0.104 120.443 120.300 0.065 0.000 2.114 236 Y HA -0.175 4.376 4.550 0.001 0.000 0.284 236 Y C 2.487 178.427 175.900 0.067 0.000 1.143 236 Y CA 1.316 59.451 58.100 0.057 0.000 1.135 236 Y CB -1.026 37.440 38.460 0.009 0.000 0.980 236 Y HN 0.467 nan 8.280 nan 0.000 0.499 237 E N -0.877 119.411 120.200 0.146 0.000 2.070 237 E HA -0.231 4.120 4.350 0.001 0.000 0.197 237 E C 2.026 178.679 176.600 0.087 0.000 1.004 237 E CA 1.545 57.951 56.400 0.010 0.000 0.805 237 E CB -0.441 29.149 29.700 -0.184 0.000 0.744 237 E HN 0.294 nan 8.360 nan 0.000 0.451 238 F N 0.459 120.482 119.950 0.120 0.000 2.171 238 F HA -0.089 4.439 4.527 0.001 0.000 0.300 238 F C 2.417 178.298 175.800 0.135 0.000 1.090 238 F CA 1.382 59.451 58.000 0.116 0.000 1.293 238 F CB -0.982 38.069 39.000 0.085 0.000 1.013 238 F HN 0.054 nan 8.300 nan 0.000 0.486 239 G N -1.207 107.796 108.800 0.338 0.000 2.402 239 G HA2 -0.304 3.657 3.960 0.001 0.000 0.216 239 G HA3 -0.304 3.657 3.960 0.001 0.000 0.216 239 G C 1.718 176.751 174.900 0.221 0.000 1.162 239 G CA 0.570 45.816 45.100 0.245 0.000 0.777 239 G HN 0.353 nan 8.290 nan 0.000 0.539 240 F N 1.125 121.130 119.950 0.093 0.000 2.126 240 F HA -0.100 4.428 4.527 0.002 0.000 0.299 240 F C 2.664 178.479 175.800 0.024 0.000 1.096 240 F CA 1.373 59.394 58.000 0.034 0.000 1.255 240 F CB -0.071 38.925 39.000 -0.006 0.000 0.997 240 F HN 0.008 nan 8.300 nan 0.000 0.479 241 V N 0.582 120.638 119.914 0.236 0.000 2.358 241 V HA -0.284 3.837 4.120 0.001 0.000 0.246 241 V C 2.484 178.682 176.094 0.174 0.000 1.047 241 V CA 1.685 64.070 62.300 0.141 0.000 1.035 241 V CB -0.674 31.275 31.823 0.210 0.000 0.658 241 V HN 0.428 nan 8.190 nan 0.000 0.452 242 L N -0.024 121.311 121.223 0.188 0.000 2.013 242 L HA -0.142 4.199 4.340 0.001 0.000 0.212 242 L C 1.700 178.615 176.870 0.074 0.000 1.073 242 L CA 1.483 56.410 54.840 0.144 0.000 0.753 242 L CB -0.364 41.767 42.059 0.119 0.000 0.890 242 L HN 0.414 nan 8.230 nan 0.000 0.432 246 I N 0.843 121.446 120.570 0.055 0.000 2.226 246 I HA -0.183 3.988 4.170 0.001 0.000 0.245 246 I C 2.484 178.591 176.117 -0.018 0.000 1.100 246 I CA 1.421 62.728 61.300 0.011 0.000 1.374 246 I CB -0.414 37.585 38.000 -0.002 0.000 1.057 246 I HN 0.397 nan 8.210 nan 0.000 0.413 247 A N 1.121 123.924 122.820 -0.029 0.000 1.908 247 A HA -0.101 4.220 4.320 0.001 0.000 0.218 247 A C 1.550 179.083 177.584 -0.086 0.000 1.181 247 A CA 1.025 53.018 52.037 -0.074 0.000 0.627 247 A CB -0.756 18.193 19.000 -0.085 0.000 0.818 247 A HN 0.280 nan 8.150 nan 0.000 0.445 251 I N 0.999 121.381 120.570 -0.313 0.000 2.202 251 I HA -0.256 3.915 4.170 0.001 0.000 0.242 251 I C 2.453 178.352 176.117 -0.363 0.000 1.091 251 I CA 1.669 62.694 61.300 -0.459 0.000 1.368 251 I CB -0.479 37.111 38.000 -0.683 0.000 1.058 251 I HN 0.354 nan 8.210 nan 0.000 0.410 252 R N 0.664 121.010 120.500 -0.257 0.000 2.091 252 R HA -0.187 4.154 4.340 0.001 0.000 0.238 252 R C 2.235 178.486 176.300 -0.082 0.000 1.136 252 R CA 2.172 58.245 56.100 -0.045 0.000 0.959 252 R CB -0.338 30.007 30.300 0.076 0.000 0.856 252 R HN 0.230 nan 8.270 nan 0.000 0.437 253 T N 0.021 114.516 114.554 -0.099 0.000 2.788 253 T HA -0.141 4.210 4.350 0.001 0.000 0.268 253 T C 1.804 176.480 174.700 -0.041 0.000 1.044 253 T CA 1.683 63.735 62.100 -0.080 0.000 1.139 253 T CB -0.189 68.632 68.868 -0.078 0.000 0.867 253 T HN 0.563 nan 8.240 nan 0.000 0.454 254 S N 1.208 116.882 115.700 -0.044 0.000 2.428 254 S HA -0.112 4.359 4.470 0.001 0.000 0.230 254 S C 1.798 176.466 174.600 0.114 0.000 1.014 254 S CA 1.135 59.354 58.200 0.033 0.000 0.957 254 S CB -0.356 62.862 63.200 0.029 0.000 0.784 254 S HN 0.415 nan 8.310 nan 0.000 0.499 255 D N 1.925 122.381 120.400 0.094 0.000 2.097 255 D HA -0.087 4.554 4.640 0.001 0.000 0.195 255 D C 1.900 178.338 176.300 0.228 0.000 0.989 255 D CA 1.302 55.435 54.000 0.222 0.000 0.827 255 D CB -0.534 40.445 40.800 0.298 0.000 0.966 255 D HN 0.273 nan 8.370 nan 0.000 0.456 256 V N 0.743 120.711 119.914 0.091 0.000 2.392 256 V HA -0.222 3.898 4.120 0.001 0.000 0.249 256 V C 2.651 178.789 176.094 0.074 0.000 1.059 256 V CA 1.371 63.694 62.300 0.040 0.000 1.051 256 V CB -0.386 31.393 31.823 -0.074 0.000 0.658 256 V HN 0.288 nan 8.190 nan 0.000 0.455 257 I N -1.198 119.424 120.570 0.087 0.000 2.315 257 I HA -0.210 3.961 4.170 0.001 0.000 0.248 257 I C 2.272 178.473 176.117 0.139 0.000 1.117 257 I CA 1.522 62.877 61.300 0.091 0.000 1.404 257 I CB -0.357 37.694 38.000 0.085 0.000 1.071 257 I HN 0.314 nan 8.210 nan 0.000 0.419 258 F N 1.236 121.200 119.950 0.023 0.000 2.134 258 F HA -0.109 4.420 4.527 0.004 0.000 0.299 258 F C 1.778 177.578 175.800 -0.000 0.000 1.097 258 F CA 1.062 59.061 58.000 -0.001 0.000 1.264 258 F CB -0.080 38.928 39.000 0.013 0.000 1.001 258 F HN -0.159 nan 8.300 nan 0.000 0.479 263 E N 1.245 121.368 120.200 -0.129 0.000 2.072 263 E HA -0.197 4.154 4.350 0.001 0.000 0.191 263 E C 1.969 178.537 176.600 -0.053 0.000 0.985 263 E CA 1.848 58.206 56.400 -0.070 0.000 0.801 263 E CB 0.196 29.870 29.700 -0.043 0.000 0.750 263 E HN 0.490 nan 8.360 nan 0.000 0.452 264 S N -0.511 115.156 115.700 -0.055 0.000 2.383 264 S HA -0.060 4.411 4.470 0.001 0.000 0.227 264 S C 2.051 176.632 174.600 -0.032 0.000 1.026 264 S CA 1.271 59.450 58.200 -0.034 0.000 0.981 264 S CB -0.075 63.108 63.200 -0.028 0.000 0.818 264 S HN 0.107 nan 8.310 nan 0.000 0.472 265 S N 1.021 116.687 115.700 -0.057 0.000 2.562 265 S HA 0.253 4.724 4.470 0.001 0.000 0.221 265 S C 0.460 175.043 174.600 -0.030 0.000 0.975 265 S CA 0.483 58.655 58.200 -0.046 0.000 0.918 265 S CB -0.415 62.734 63.200 -0.084 0.000 0.772 265 S HN 0.589 nan 8.310 nan 0.000 0.531 266 S N 0.835 116.514 115.700 -0.035 0.000 3.608 266 S HA -0.136 4.335 4.470 0.001 0.000 0.382 266 S C 0.423 175.039 174.600 0.027 0.000 0.945 266 S CA -0.024 58.174 58.200 -0.004 0.000 1.256 266 S CB -1.332 61.881 63.200 0.021 0.000 0.913 266 S HN 0.344 nan 8.310 nan 0.000 0.518 267 L N 0.110 121.303 121.223 -0.049 0.000 2.591 267 L HA 0.374 4.715 4.340 0.001 0.000 0.228 267 L C 0.964 177.830 176.870 -0.006 0.000 1.133 267 L CA 0.785 55.571 54.840 -0.090 0.000 0.880 267 L CB -0.033 41.877 42.059 -0.249 0.000 1.033 267 L HN 0.621 nan 8.230 nan 0.000 0.450 271 G N 1.309 110.109 108.800 -0.000 0.000 2.483 271 G HA2 -0.388 3.573 3.960 0.001 0.000 0.309 271 G HA3 -0.388 3.573 3.960 0.001 0.000 0.309 271 G C 1.255 176.153 174.900 -0.003 0.000 0.908 271 G CA 1.478 46.572 45.100 -0.010 0.000 0.943 271 G HN 0.464 nan 8.290 nan 0.000 0.511 272 S N -1.529 114.182 115.700 0.017 0.000 2.377 272 S HA 0.268 4.739 4.470 0.001 0.000 0.223 272 S C 0.810 175.420 174.600 0.017 0.000 1.030 272 S CA 0.822 59.039 58.200 0.027 0.000 0.970 272 S CB 0.252 63.489 63.200 0.061 0.000 0.830 272 S HN 0.413 nan 8.310 nan 0.000 0.473 273 L N 2.015 123.243 121.223 0.007 0.000 2.342 273 L HA 0.608 4.949 4.340 0.001 0.000 0.271 273 L C 0.058 176.898 176.870 -0.049 0.000 1.008 273 L CA -0.580 54.250 54.840 -0.016 0.000 0.818 273 L CB 1.834 43.878 42.059 -0.026 0.000 1.296 273 L HN 0.165 nan 8.230 nan 0.000 0.427 274 S N 0.505 116.166 115.700 -0.065 0.000 2.541 274 S HA 0.659 5.130 4.470 0.001 0.000 0.283 274 S C 0.999 175.507 174.600 -0.153 0.000 1.196 274 S CA -0.154 57.968 58.200 -0.130 0.000 1.062 274 S CB 1.711 64.825 63.200 -0.144 0.000 1.009 274 S HN 0.780 nan 8.310 nan 0.000 0.502 275 A N 1.714 124.381 122.820 -0.255 0.000 1.972 275 A HA -0.097 4.224 4.320 0.001 0.000 0.219 275 A C 2.034 179.524 177.584 -0.157 0.000 1.169 275 A CA 1.717 53.637 52.037 -0.196 0.000 0.635 275 A CB -0.991 17.889 19.000 -0.201 0.000 0.810 275 A HN 1.016 nan 8.150 nan 0.000 0.446 276 E N -0.714 119.228 120.200 -0.431 0.000 2.051 276 E HA -0.232 4.118 4.350 0.001 0.000 0.192 276 E C 2.079 178.708 176.600 0.048 0.000 0.991 276 E CA 1.307 57.618 56.400 -0.149 0.000 0.799 276 E CB -0.108 29.469 29.700 -0.206 0.000 0.748 276 E HN 0.547 nan 8.360 nan 0.000 0.449 277 Q N -0.045 119.761 119.800 0.011 0.000 2.167 277 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 277 Q C 2.255 178.332 176.000 0.128 0.000 0.970 277 Q CA 0.720 56.565 55.803 0.070 0.000 0.855 277 Q CB -0.145 28.619 28.738 0.044 0.000 0.911 277 Q HN 0.291 nan 8.270 nan 0.000 0.438 278 L N 0.259 121.572 121.223 0.149 0.000 2.141 278 L HA -0.101 4.240 4.340 0.001 0.000 0.209 278 L C 2.203 179.309 176.870 0.393 0.000 1.094 278 L CA 1.140 56.151 54.840 0.285 0.000 0.763 278 L CB -0.757 41.437 42.059 0.225 0.000 0.908 278 L HN 0.185 nan 8.230 nan 0.000 0.437 279 L N -1.523 119.901 121.223 0.336 0.000 2.044 279 L HA -0.198 4.143 4.340 0.001 0.000 0.205 279 L C 2.442 179.351 176.870 0.064 0.000 1.075 279 L CA 1.132 56.128 54.840 0.260 0.000 0.747 279 L CB -0.120 42.167 42.059 0.380 0.000 0.903 279 L HN 0.216 nan 8.230 nan 0.000 0.435 280 L N -0.343 120.917 121.223 0.063 0.000 2.013 280 L HA -0.299 4.042 4.340 0.001 0.000 0.212 280 L C 2.720 179.504 176.870 -0.144 0.000 1.073 280 L CA 2.258 57.038 54.840 -0.099 0.000 0.753 280 L CB -0.795 41.284 42.059 0.033 0.000 0.890 280 L HN 0.506 nan 8.230 nan 0.000 0.432 281 T N -1.792 112.801 114.554 0.066 0.000 2.684 281 T HA -0.277 4.074 4.350 0.001 0.000 0.267 281 T C 1.785 176.418 174.700 -0.111 0.000 1.036 281 T CA 1.424 63.572 62.100 0.081 0.000 1.148 281 T CB -0.756 68.157 68.868 0.075 0.000 0.863 281 T HN 0.198 nan 8.240 nan 0.000 0.436 282 L N 0.813 121.941 121.223 -0.158 0.000 2.079 282 L HA 0.099 4.440 4.340 0.001 0.000 0.210 282 L C 2.331 178.756 176.870 -0.742 0.000 1.081 282 L CA 1.462 56.023 54.840 -0.466 0.000 0.752 282 L CB -0.696 40.919 42.059 -0.741 0.000 0.896 282 L HN 0.315 nan 8.230 nan 0.000 0.433 283 L N -2.262 118.692 121.223 -0.449 0.000 2.109 283 L HA -0.178 4.163 4.340 0.001 0.000 0.207 283 L C 2.243 178.912 176.870 -0.336 0.000 1.086 283 L CA 0.760 55.411 54.840 -0.315 0.000 0.760 283 L CB -0.640 41.270 42.059 -0.248 0.000 0.910 283 L HN 0.219 nan 8.230 nan 0.000 0.437 284 Y N -0.287 119.880 120.300 -0.222 0.000 2.421 284 Y HA -0.117 4.434 4.550 0.002 0.000 0.292 284 Y C 2.302 177.991 175.900 -0.351 0.000 1.136 284 Y CA 0.646 58.576 58.100 -0.283 0.000 1.255 284 Y CB -0.497 37.898 38.460 -0.109 0.000 0.991 284 Y HN 0.121 nan 8.280 nan 0.000 0.552 285 I N -1.876 118.567 120.570 -0.212 0.000 2.500 285 I HA -0.245 3.926 4.170 0.001 0.000 0.252 285 I C 1.620 177.621 176.117 -0.194 0.000 1.142 285 I CA 0.685 61.860 61.300 -0.208 0.000 1.451 285 I CB -0.305 37.515 38.000 -0.300 0.000 1.093 285 I HN 0.034 nan 8.210 nan 0.000 0.430 286 F N 1.251 121.018 119.950 -0.306 0.000 2.186 286 F HA -0.176 4.351 4.527 0.001 0.000 0.299 286 F C 2.610 178.211 175.800 -0.331 0.000 1.090 286 F CA 1.108 58.810 58.000 -0.496 0.000 1.307 286 F CB -0.875 37.808 39.000 -0.527 0.000 1.019 286 F HN 0.122 nan 8.300 nan 0.000 0.489 287 Q N -0.621 119.070 119.800 -0.182 0.000 1.946 287 Q HA -0.111 4.230 4.340 0.001 0.000 0.199 287 Q C -0.398 175.491 176.000 -0.185 0.000 0.979 287 Q CA 1.397 57.013 55.803 -0.311 0.000 0.834 287 Q CB -0.383 27.934 28.738 -0.702 0.000 0.899 287 Q HN 0.485 nan 8.270 nan 0.000 0.431 288 Y N -2.260 118.103 120.300 0.105 0.000 2.402 288 Y HA 0.413 4.964 4.550 0.002 0.000 0.325 288 Y C -2.462 173.488 175.900 0.083 0.000 1.009 288 Y CA -3.212 54.942 58.100 0.089 0.000 1.278 288 Y CB 0.866 39.361 38.460 0.059 0.000 1.105 288 Y HN -0.006 nan 8.280 nan 0.000 0.476 289 P HA -0.018 nan 4.420 nan 0.000 0.231 289 P C 1.213 178.601 177.300 0.147 0.000 1.168 289 P CA 1.034 64.241 63.100 0.178 0.000 0.779 289 P CB 0.487 32.308 31.700 0.201 0.000 0.844 290 S N -0.213 115.580 115.700 0.154 0.000 2.507 290 S HA -0.077 4.394 4.470 0.001 0.000 0.235 290 S C 0.939 175.582 174.600 0.071 0.000 0.988 290 S CA 1.005 59.262 58.200 0.096 0.000 0.944 290 S CB -0.588 62.660 63.200 0.079 0.000 0.762 290 S HN 0.371 nan 8.310 nan 0.000 0.526 291 E N 0.055 120.317 120.200 0.103 0.000 3.157 291 E HA 0.264 4.615 4.350 0.001 0.000 0.203 291 E C 0.438 177.086 176.600 0.081 0.000 0.982 291 E CA -0.145 56.291 56.400 0.060 0.000 1.217 291 E CB 0.651 30.347 29.700 -0.007 0.000 1.123 291 E HN 0.149 nan 8.360 nan 0.000 0.457 292 S N 0.916 116.662 115.700 0.077 0.000 2.399 292 S HA -0.201 4.270 4.470 0.001 0.000 0.231 292 S C 1.805 176.429 174.600 0.039 0.000 1.022 292 S CA 1.054 59.284 58.200 0.050 0.000 0.983 292 S CB 0.072 63.298 63.200 0.043 0.000 0.803 292 S HN 0.398 nan 8.310 nan 0.000 0.480 293 E N 1.195 121.423 120.200 0.047 0.000 2.031 293 E HA -0.263 4.087 4.350 0.001 0.000 0.193 293 E C 2.117 178.739 176.600 0.038 0.000 0.994 293 E CA 1.469 57.901 56.400 0.054 0.000 0.800 293 E CB -0.099 29.625 29.700 0.038 0.000 0.752 293 E HN 0.667 nan 8.360 nan 0.000 0.447 294 Q N 0.095 119.905 119.800 0.017 0.000 2.364 294 Q HA -0.073 4.268 4.340 0.001 0.000 0.207 294 Q C 1.777 177.772 176.000 -0.008 0.000 0.970 294 Q CA 1.281 57.084 55.803 -0.001 0.000 0.888 294 Q CB -0.265 28.460 28.738 -0.021 0.000 0.951 294 Q HN 0.385 nan 8.270 nan 0.000 0.469 295 I N -0.272 120.298 120.570 0.001 0.000 2.333 295 I HA -0.120 4.051 4.170 0.001 0.000 0.246 295 I C 1.586 177.693 176.117 -0.017 0.000 1.106 295 I CA 0.457 61.754 61.300 -0.004 0.000 1.411 295 I CB -0.048 37.971 38.000 0.032 0.000 1.082 295 I HN 0.249 nan 8.210 nan 0.000 0.420 296 L N 0.467 121.669 121.223 -0.035 0.000 2.478 296 L HA -0.057 4.283 4.340 0.001 0.000 0.223 296 L C 2.343 179.204 176.870 -0.016 0.000 1.140 296 L CA 1.507 56.304 54.840 -0.072 0.000 0.842 296 L CB -1.408 40.597 42.059 -0.089 0.000 0.953 296 L HN 0.288 nan 8.230 nan 0.000 0.452 297 T N -0.592 113.969 114.554 0.013 0.000 2.867 297 T HA -0.121 4.230 4.350 0.001 0.000 0.268 297 T C 1.997 176.708 174.700 0.018 0.000 1.057 297 T CA 1.434 63.550 62.100 0.026 0.000 1.136 297 T CB -0.057 68.825 68.868 0.023 0.000 0.874 297 T HN 0.517 nan 8.240 nan 0.000 0.466 298 S N 0.694 116.400 115.700 0.011 0.000 2.481 298 S HA 0.060 4.531 4.470 0.001 0.000 0.231 298 S C 1.885 176.499 174.600 0.022 0.000 0.996 298 S CA 0.167 58.377 58.200 0.017 0.000 0.942 298 S CB -0.441 62.770 63.200 0.020 0.000 0.768 298 S HN 0.283 nan 8.310 nan 0.000 0.520 299 V N 1.574 121.497 119.914 0.016 0.000 3.623 299 V HA 0.387 4.508 4.120 0.001 0.000 0.271 299 V C -0.261 175.842 176.094 0.015 0.000 1.248 299 V CA 0.340 62.650 62.300 0.017 0.000 1.156 299 V CB -0.364 31.468 31.823 0.016 0.000 0.870 299 V HN 0.575 nan 8.190 nan 0.000 0.453 300 I N 0.252 120.835 120.570 0.022 0.000 2.649 300 I HA 0.459 4.630 4.170 0.001 0.000 0.275 300 I C 0.154 176.295 176.117 0.040 0.000 1.180 300 I CA -0.171 61.151 61.300 0.037 0.000 1.049 300 I CB 0.559 38.590 38.000 0.051 0.000 1.234 300 I HN 0.185 nan 8.210 nan 0.000 0.506 301 E N 1.675 121.896 120.200 0.034 0.000 3.148 301 E HA -0.243 4.108 4.350 0.001 0.000 0.288 301 E C 0.662 177.288 176.600 0.043 0.000 1.422 301 E CA 1.486 57.906 56.400 0.034 0.000 1.799 301 E CB -0.460 29.257 29.700 0.029 0.000 1.952 301 E HN 0.253 nan 8.360 nan 0.000 0.525 302 V N 0.197 120.140 119.914 0.048 0.000 2.295 302 V HA -0.194 3.927 4.120 0.001 0.000 0.246 302 V C 1.665 177.822 176.094 0.105 0.000 1.049 302 V CA 2.333 64.675 62.300 0.069 0.000 1.024 302 V CB -0.481 31.385 31.823 0.072 0.000 0.648 302 V HN 0.469 nan 8.190 nan 0.000 0.447 303 S N -0.172 115.589 115.700 0.103 0.000 3.110 303 S HA 0.051 4.522 4.470 0.001 0.000 0.253 303 S C 1.428 176.097 174.600 0.114 0.000 1.074 303 S CA 0.418 58.702 58.200 0.140 0.000 1.201 303 S CB -0.575 62.679 63.200 0.091 0.000 0.889 303 S HN 0.519 nan 8.310 nan 0.000 0.490 304 R N -0.444 120.108 120.500 0.086 0.000 2.544 304 R HA 0.337 4.678 4.340 0.001 0.000 0.303 304 R C 1.320 177.644 176.300 0.040 0.000 0.939 304 R CA 0.546 56.682 56.100 0.061 0.000 1.102 304 R CB 0.273 30.603 30.300 0.050 0.000 1.440 304 R HN 0.393 nan 8.270 nan 0.000 0.532 305 A N -0.439 122.403 122.820 0.037 0.000 2.026 305 A HA 0.089 4.409 4.320 0.001 0.000 0.198 305 A C 1.522 179.091 177.584 -0.026 0.000 1.390 305 A CA 0.715 52.757 52.037 0.009 0.000 0.915 305 A CB 0.303 19.310 19.000 0.012 0.000 0.974 305 A HN 0.278 nan 8.150 nan 0.000 0.477 306 S N -1.212 114.464 115.700 -0.041 0.000 2.564 306 S HA 0.300 4.771 4.470 0.001 0.000 0.231 306 S C 0.585 174.959 174.600 -0.377 0.000 1.067 306 S CA 0.001 58.070 58.200 -0.218 0.000 0.908 306 S CB -0.290 62.742 63.200 -0.282 0.000 0.809 306 S HN 0.522 nan 8.310 nan 0.000 0.491 307 H N 0.448 119.527 119.070 0.016 0.000 2.812 307 H HA 0.742 5.298 4.556 0.000 0.000 0.355 307 H C -0.521 174.829 175.328 0.036 0.000 1.207 307 H CA -0.858 55.205 56.048 0.024 0.000 1.217 307 H CB 0.786 30.563 29.762 0.025 0.000 1.874 307 H HN 0.046 nan 8.280 nan 0.000 0.581 308 E N 0.367 120.684 120.200 0.194 0.000 2.232 308 E HA 0.156 4.507 4.350 0.001 0.000 0.264 308 E C -0.584 176.124 176.600 0.180 0.000 0.973 308 E CA -0.617 55.866 56.400 0.138 0.000 0.849 308 E CB 1.061 30.816 29.700 0.091 0.000 1.198 308 E HN 0.565 nan 8.360 nan 0.000 0.407 309 D N 0.274 120.788 120.400 0.191 0.000 3.032 309 D HA 0.170 4.811 4.640 0.001 0.000 0.241 309 D C 0.159 176.688 176.300 0.381 0.000 1.196 309 D CA 0.358 54.554 54.000 0.327 0.000 0.927 309 D CB 0.111 41.089 40.800 0.297 0.000 1.129 309 D HN 0.082 nan 8.370 nan 0.000 0.458 310 S N -1.655 114.249 115.700 0.339 0.000 2.786 310 S HA -0.002 4.469 4.470 0.001 0.000 0.269 310 S C 1.763 176.529 174.600 0.277 0.000 1.040 310 S CA -0.260 58.130 58.200 0.317 0.000 1.099 310 S CB 0.441 63.798 63.200 0.261 0.000 0.936 310 S HN 0.182 nan 8.310 nan 0.000 0.450 311 V N 3.350 123.388 119.914 0.206 0.000 2.548 311 V HA -0.095 4.025 4.120 0.001 0.000 0.249 311 V C 2.462 178.624 176.094 0.113 0.000 1.055 311 V CA 1.759 64.147 62.300 0.146 0.000 1.065 311 V CB -0.939 30.957 31.823 0.122 0.000 0.681 311 V HN 0.541 nan 8.190 nan 0.000 0.462 312 V N -2.363 117.611 119.914 0.101 0.000 2.379 312 V HA -0.208 3.913 4.120 0.001 0.000 0.245 312 V C 2.252 178.418 176.094 0.120 0.000 1.044 312 V CA 1.615 63.929 62.300 0.023 0.000 1.036 312 V CB -1.304 30.471 31.823 -0.080 0.000 0.664 312 V HN 0.437 nan 8.190 nan 0.000 0.453 313 Y N 0.574 120.990 120.300 0.193 0.000 2.352 313 Y HA -0.046 4.505 4.550 0.001 0.000 0.292 313 Y C 2.912 178.935 175.900 0.205 0.000 1.136 313 Y CA 1.818 60.043 58.100 0.209 0.000 1.227 313 Y CB -0.262 38.274 38.460 0.128 0.000 0.991 313 Y HN 0.241 nan 8.280 nan 0.000 0.545 314 Q N 0.006 119.980 119.800 0.290 0.000 2.230 314 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 314 Q C 1.687 177.782 176.000 0.158 0.000 0.963 314 Q CA 1.600 57.521 55.803 0.196 0.000 0.866 314 Q CB -0.065 28.761 28.738 0.147 0.000 0.931 314 Q HN 0.455 nan 8.270 nan 0.000 0.452 315 T N 0.005 114.633 114.554 0.123 0.000 2.746 315 T HA -0.146 4.205 4.350 0.001 0.000 0.267 315 T C 1.448 176.186 174.700 0.063 0.000 1.039 315 T CA 1.397 63.508 62.100 0.019 0.000 1.142 315 T CB -0.427 68.362 68.868 -0.132 0.000 0.866 315 T HN 0.345 nan 8.240 nan 0.000 0.444 316 Y N 0.594 120.994 120.300 0.167 0.000 2.314 316 Y HA 0.104 4.656 4.550 0.003 0.000 0.293 316 Y C 2.170 178.146 175.900 0.125 0.000 1.129 316 Y CA 0.113 58.304 58.100 0.152 0.000 1.201 316 Y CB -0.461 38.041 38.460 0.071 0.000 0.999 316 Y HN 0.083 nan 8.280 nan 0.000 0.541 317 L N 0.022 121.408 121.223 0.271 0.000 1.994 317 L HA -0.234 4.107 4.340 0.001 0.000 0.208 317 L C 2.547 179.510 176.870 0.156 0.000 1.071 317 L CA 2.352 57.307 54.840 0.191 0.000 0.745 317 L CB -1.025 41.129 42.059 0.159 0.000 0.892 317 L HN 0.263 nan 8.230 nan 0.000 0.431 318 S N -2.445 113.336 115.700 0.134 0.000 2.447 318 S HA -0.094 4.377 4.470 0.001 0.000 0.233 318 S C 1.907 176.581 174.600 0.123 0.000 1.006 318 S CA 1.044 59.309 58.200 0.108 0.000 0.957 318 S CB -0.574 62.674 63.200 0.080 0.000 0.773 318 S HN 0.468 nan 8.310 nan 0.000 0.507 319 S N 1.349 117.144 115.700 0.159 0.000 2.387 319 S HA 0.051 4.522 4.470 0.001 0.000 0.226 319 S C 1.928 176.640 174.600 0.187 0.000 1.026 319 S CA 0.965 59.279 58.200 0.189 0.000 0.972 319 S CB -0.466 62.908 63.200 0.290 0.000 0.814 319 S HN 0.419 nan 8.310 nan 0.000 0.477 320 V N 3.436 123.476 119.914 0.209 0.000 2.261 320 V HA -0.183 3.938 4.120 0.001 0.000 0.246 320 V C 2.130 178.352 176.094 0.212 0.000 1.047 320 V CA 1.575 64.041 62.300 0.276 0.000 1.015 320 V CB -0.792 31.224 31.823 0.322 0.000 0.642 320 V HN 0.445 nan 8.190 nan 0.000 0.446 321 N N 0.478 119.272 118.700 0.156 0.000 2.149 321 N HA -0.191 4.550 4.740 0.001 0.000 0.188 321 N C 1.580 177.151 175.510 0.101 0.000 1.019 321 N CA 1.434 54.556 53.050 0.119 0.000 0.857 321 N CB -0.292 38.251 38.487 0.094 0.000 0.997 321 N HN 0.629 nan 8.380 nan 0.000 0.426 322 E N 0.080 120.334 120.200 0.091 0.000 2.445 322 E HA 0.149 4.500 4.350 0.001 0.000 0.189 322 E C -0.291 176.331 176.600 0.036 0.000 1.069 322 E CA -0.086 56.350 56.400 0.061 0.000 0.871 322 E CB 0.352 30.087 29.700 0.059 0.000 0.991 322 E HN 0.110 nan 8.360 nan 0.000 0.481 323 S N 1.198 116.924 115.700 0.043 0.000 2.607 323 S HA 0.411 4.882 4.470 0.001 0.000 0.303 323 S C -2.425 172.098 174.600 -0.128 0.000 1.086 323 S CA -1.483 56.713 58.200 -0.006 0.000 0.995 323 S CB 1.471 64.714 63.200 0.072 0.000 1.084 323 S HN -0.079 nan 8.310 nan 0.000 0.507 324 P HA 0.006 nan 4.420 nan 0.000 0.268 324 P C 0.471 177.595 177.300 -0.293 0.000 1.189 324 P CA 0.246 63.120 63.100 -0.377 0.000 0.771 324 P CB 0.252 31.814 31.700 -0.229 0.000 0.822 325 H N 0.155 119.260 119.070 0.057 0.000 2.451 325 H HA 0.041 4.598 4.556 0.002 0.000 0.294 325 H C 0.034 175.443 175.328 0.134 0.000 1.028 325 H CA 0.744 56.854 56.048 0.104 0.000 1.349 325 H CB -0.405 29.379 29.762 0.036 0.000 1.444 325 H HN 0.432 nan 8.280 nan 0.000 0.538 326 D N 1.808 122.292 120.400 0.141 0.000 2.977 326 D HA 0.111 4.752 4.640 0.001 0.000 0.241 326 D C 0.937 177.226 176.300 -0.019 0.000 1.206 326 D CA 0.112 54.158 54.000 0.077 0.000 0.902 326 D CB -0.676 40.146 40.800 0.036 0.000 1.131 326 D HN 0.583 nan 8.370 nan 0.000 0.447 327 I N -4.265 116.288 120.570 -0.028 0.000 3.376 327 I HA 0.362 4.533 4.170 0.001 0.000 0.326 327 I C -0.658 175.221 176.117 -0.396 0.000 1.538 327 I CA -0.624 60.488 61.300 -0.314 0.000 0.989 327 I CB -0.060 37.551 38.000 -0.649 0.000 1.413 327 I HN -0.236 nan 8.210 nan 0.000 0.547 331 E N 1.154 121.369 120.200 0.024 0.000 2.274 331 E HA -0.011 4.340 4.350 0.001 0.000 0.194 331 E C 1.642 178.212 176.600 -0.049 0.000 0.996 331 E CA 1.393 57.779 56.400 -0.025 0.000 0.840 331 E CB -0.226 29.451 29.700 -0.037 0.000 0.772 331 E HN 0.377 nan 8.360 nan 0.000 0.491 332 S N 1.017 116.707 115.700 -0.017 0.000 2.355 332 S HA -0.205 4.266 4.470 0.001 0.000 0.222 332 S C 1.939 176.529 174.600 -0.017 0.000 1.031 332 S CA 1.388 59.578 58.200 -0.017 0.000 0.993 332 S CB -0.169 63.032 63.200 0.002 0.000 0.859 332 S HN 0.404 nan 8.310 nan 0.000 0.453 333 E N 0.060 120.269 120.200 0.015 0.000 2.482 333 E HA 0.025 4.376 4.350 0.001 0.000 0.196 333 E C 2.226 178.807 176.600 -0.032 0.000 1.047 333 E CA 0.007 56.436 56.400 0.048 0.000 0.869 333 E CB 0.073 29.852 29.700 0.133 0.000 0.836 333 E HN 0.244 nan 8.360 nan 0.000 0.520 334 R N 0.696 121.069 120.500 -0.212 0.000 2.093 334 R HA -0.071 4.269 4.340 0.001 0.000 0.224 334 R C 1.502 177.555 176.300 -0.411 0.000 1.101 334 R CA 0.899 56.583 56.100 -0.692 0.000 0.979 334 R CB 0.140 30.023 30.300 -0.695 0.000 0.877 334 R HN 0.162 nan 8.270 nan 0.000 0.441 335 E N 0.900 120.977 120.200 -0.205 0.000 2.152 335 E HA -0.132 4.219 4.350 0.001 0.000 0.192 335 E C 1.916 178.472 176.600 -0.073 0.000 0.983 335 E CA 1.095 57.423 56.400 -0.121 0.000 0.818 335 E CB -0.129 29.523 29.700 -0.080 0.000 0.758 335 E HN 0.560 nan 8.360 nan 0.000 0.467 336 I N -2.530 118.010 120.570 -0.051 0.000 3.291 336 I HA 0.108 4.279 4.170 0.001 0.000 0.279 336 I C 2.034 178.159 176.117 0.014 0.000 1.294 336 I CA 0.724 62.019 61.300 -0.008 0.000 1.428 336 I CB -0.025 37.983 38.000 0.014 0.000 1.070 336 I HN -0.170 nan 8.210 nan 0.000 0.478 337 A N 2.044 124.862 122.820 -0.003 0.000 1.935 337 A HA 0.145 4.466 4.320 0.001 0.000 0.214 337 A C 2.232 179.846 177.584 0.049 0.000 1.178 337 A CA 0.995 53.070 52.037 0.063 0.000 0.640 337 A CB -0.593 18.492 19.000 0.141 0.000 0.825 337 A HN 0.493 nan 8.150 nan 0.000 0.447 338 I N -0.010 120.559 120.570 -0.001 0.000 2.546 338 I HA -0.189 3.982 4.170 0.001 0.000 0.255 338 I C 2.085 178.215 176.117 0.022 0.000 1.163 338 I CA 0.867 62.179 61.300 0.021 0.000 1.457 338 I CB -0.460 37.538 38.000 -0.004 0.000 1.092 338 I HN 0.402 nan 8.210 nan 0.000 0.434 339 N N 1.165 119.870 118.700 0.009 0.000 2.216 339 N HA -0.062 4.678 4.740 0.001 0.000 0.183 339 N C 1.973 177.492 175.510 0.014 0.000 1.017 339 N CA 1.091 54.145 53.050 0.007 0.000 0.861 339 N CB 0.099 38.586 38.487 -0.001 0.000 0.986 339 N HN 0.308 nan 8.380 nan 0.000 0.428 340 I N 1.147 121.732 120.570 0.026 0.000 2.676 340 I HA -0.177 3.994 4.170 0.001 0.000 0.259 340 I C 2.009 178.147 176.117 0.035 0.000 1.194 340 I CA 0.545 61.862 61.300 0.028 0.000 1.473 340 I CB -0.036 37.988 38.000 0.040 0.000 1.096 340 I HN 0.126 nan 8.210 nan 0.000 0.443 341 L N 0.312 121.570 121.223 0.057 0.000 2.005 341 L HA -0.185 4.156 4.340 0.001 0.000 0.207 341 L C 2.749 179.650 176.870 0.052 0.000 1.072 341 L CA 1.163 56.057 54.840 0.091 0.000 0.744 341 L CB -0.475 41.657 42.059 0.122 0.000 0.895 341 L HN 0.167 nan 8.230 nan 0.000 0.433 342 R N 0.272 120.791 120.500 0.031 0.000 2.152 342 R HA -0.173 4.168 4.340 0.001 0.000 0.232 342 R C 2.100 178.384 176.300 -0.026 0.000 1.117 342 R CA 1.267 57.370 56.100 0.005 0.000 0.981 342 R CB -0.387 29.913 30.300 0.001 0.000 0.870 342 R HN 0.247 nan 8.270 nan 0.000 0.451 343 E N -0.077 120.108 120.200 -0.026 0.000 2.106 343 E HA -0.117 4.234 4.350 0.001 0.000 0.192 343 E C 1.505 178.053 176.600 -0.086 0.000 0.984 343 E CA 0.879 57.254 56.400 -0.042 0.000 0.806 343 E CB 0.060 29.744 29.700 -0.025 0.000 0.750 343 E HN 0.293 nan 8.360 nan 0.000 0.458 344 L N 0.467 121.609 121.223 -0.134 0.000 2.240 344 L HA -0.063 4.278 4.340 0.001 0.000 0.211 344 L C 2.474 179.097 176.870 -0.411 0.000 1.106 344 L CA 0.605 55.251 54.840 -0.323 0.000 0.793 344 L CB -0.789 40.994 42.059 -0.460 0.000 0.927 344 L HN 0.023 nan 8.230 nan 0.000 0.446 345 V N -0.724 119.059 119.914 -0.218 0.000 2.358 345 V HA -0.256 3.865 4.120 0.001 0.000 0.246 345 V C 2.644 178.717 176.094 -0.035 0.000 1.047 345 V CA 2.196 64.438 62.300 -0.097 0.000 1.035 345 V CB -0.502 31.326 31.823 0.008 0.000 0.658 345 V HN 0.448 nan 8.190 nan 0.000 0.452 346 T N -1.455 113.068 114.554 -0.052 0.000 2.978 346 T HA -0.097 4.253 4.350 0.001 0.000 0.262 346 T C 2.044 176.760 174.700 0.027 0.000 1.063 346 T CA 1.639 63.726 62.100 -0.022 0.000 1.140 346 T CB -0.095 68.740 68.868 -0.054 0.000 0.886 346 T HN 0.481 nan 8.240 nan 0.000 0.470 347 S N 0.849 116.532 115.700 -0.029 0.000 2.406 347 S HA 0.176 4.647 4.470 0.001 0.000 0.228 347 S C 2.153 176.744 174.600 -0.014 0.000 1.020 347 S CA 0.886 59.071 58.200 -0.025 0.000 0.965 347 S CB -0.247 62.919 63.200 -0.057 0.000 0.798 347 S HN 0.632 nan 8.310 nan 0.000 0.488 348 A N -0.414 122.382 122.820 -0.041 0.000 2.238 348 A HA 0.304 4.625 4.320 0.001 0.000 0.210 348 A C 0.622 178.240 177.584 0.058 0.000 1.179 348 A CA -0.189 51.839 52.037 -0.016 0.000 0.827 348 A CB -0.262 18.689 19.000 -0.081 0.000 0.856 348 A HN 0.485 nan 8.150 nan 0.000 0.488 352 E N 0.000 120.149 120.200 -0.086 0.000 2.725 352 E HA 0.000 4.351 4.350 0.001 0.000 0.291 352 E CA 0.000 56.323 56.400 -0.129 0.000 0.976 352 E CB 0.000 29.590 29.700 -0.183 0.000 0.812 352 E HN 0.000 nan 8.360 nan 0.000 0.440