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 3b90_1_B DATA FIRST_RESID 119 DATA SEQUENCE SEcKPGATFE NRTVDcGGVT IGTScPNDSD KQKPLIILKN ATVKNLRISA DATA SEQUENCE SGGADGIHcD SGNcTIENVI WEDIcEDAAT NNGKTMTIVG GIAHNAKDGY DATA SEQUENCE GGKPDKVLQH NSKNSTTVVK GNFTLTGEHG KLWRSCGDCS NNGGPRFLTV DATA SEQUENCE TSATVNGTID SIAGVNRNYG DVATISGLKI KNYKEGKPPV cEEFKGVVKG DATA SEQUENCE QGSTEKYGEK WDTTNcKVSR SGVSKL 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 119 S HA 0.000 nan 4.470 nan 0.000 0.327 119 S C 0.000 174.676 174.600 0.127 0.000 1.055 119 S CA 0.000 58.277 58.200 0.128 0.000 1.107 119 S CB 0.000 63.256 63.200 0.094 0.000 0.593 120 E N 1.279 121.556 120.200 0.129 0.000 2.354 120 E HA 0.449 4.800 4.350 0.001 0.000 0.269 120 E C -0.481 176.239 176.600 0.199 0.000 1.036 120 E CA -0.434 56.030 56.400 0.105 0.000 0.876 120 E CB 0.762 30.498 29.700 0.060 0.000 1.009 120 E HN 0.672 nan 8.360 nan 0.000 0.416 121 c N 6.836 125.534 118.600 0.164 0.000 2.345 121 c HA 0.349 4.919 4.570 0.001 0.000 0.349 121 c C -0.103 174.047 174.090 0.101 0.000 1.130 121 c CA -0.384 56.079 56.329 0.224 0.000 1.574 121 c CB -2.002 40.583 42.510 0.126 0.000 2.108 121 c HN 0.564 nan 8.230 nan 0.000 0.516 122 K N 2.543 122.986 120.400 0.070 0.000 2.482 122 K HA 0.666 4.986 4.320 0.001 0.000 0.257 122 K C -3.360 173.218 176.600 -0.035 0.000 0.969 122 K CA -1.919 54.372 56.287 0.007 0.000 0.842 122 K CB 1.085 33.587 32.500 0.003 0.000 1.359 122 K HN -0.028 nan 8.250 nan 0.000 0.441 123 P HA 0.010 nan 4.420 nan 0.000 0.265 123 P C 0.532 177.783 177.300 -0.082 0.000 1.193 123 P CA 1.411 64.475 63.100 -0.061 0.000 0.765 123 P CB 0.555 32.227 31.700 -0.046 0.000 0.823 124 G N 1.519 110.253 108.800 -0.109 0.000 2.205 124 G HA2 -0.222 3.738 3.960 0.001 0.000 0.261 124 G HA3 -0.222 3.738 3.960 0.001 0.000 0.261 124 G C 0.465 175.263 174.900 -0.169 0.000 0.980 124 G CA 0.040 45.067 45.100 -0.121 0.000 0.632 124 G HN 0.857 nan 8.290 nan 0.000 0.533 125 A N 0.097 122.780 122.820 -0.229 0.000 2.425 125 A HA 0.668 4.988 4.320 0.001 0.000 0.249 125 A C 0.507 177.737 177.584 -0.591 0.000 1.084 125 A CA 1.258 53.071 52.037 -0.374 0.000 0.781 125 A CB 0.503 19.262 19.000 -0.402 0.000 1.019 125 A HN 0.752 nan 8.150 nan 0.000 0.490 126 T N 2.334 116.560 114.554 -0.547 0.000 2.807 126 T HA 0.574 4.925 4.350 0.001 0.000 0.279 126 T C -0.821 173.615 174.700 -0.440 0.000 0.993 126 T CA 0.122 61.951 62.100 -0.453 0.000 0.970 126 T CB 0.317 69.072 68.868 -0.188 0.000 0.950 126 T HN 0.378 nan 8.240 nan 0.000 0.441 127 F N 1.760 121.711 119.950 0.001 0.000 2.458 127 F HA 0.568 5.096 4.527 0.001 0.000 0.336 127 F C 0.620 176.422 175.800 0.004 0.000 1.114 127 F CA -1.001 56.998 58.000 -0.000 0.000 0.987 127 F CB 1.728 40.726 39.000 -0.003 0.000 1.130 127 F HN 0.425 nan 8.300 nan 0.000 0.458 128 E N 2.263 122.574 120.200 0.186 0.000 2.263 128 E HA 0.293 4.644 4.350 0.001 0.000 0.268 128 E C -0.828 175.817 176.600 0.076 0.000 0.884 128 E CA -0.655 55.806 56.400 0.102 0.000 0.766 128 E CB 0.953 30.692 29.700 0.064 0.000 1.196 128 E HN 0.769 nan 8.360 nan 0.000 0.416 129 N N 2.662 121.397 118.700 0.058 0.000 2.721 129 N HA -0.273 4.467 4.740 0.001 0.000 0.249 129 N C -0.876 174.650 175.510 0.027 0.000 1.072 129 N CA 1.463 54.535 53.050 0.036 0.000 0.710 129 N CB -0.824 37.679 38.487 0.028 0.000 0.993 129 N HN 0.609 nan 8.380 nan 0.000 0.547 130 R N -2.862 117.654 120.500 0.028 0.000 2.766 130 R HA 0.665 5.005 4.340 0.001 0.000 0.270 130 R C -1.549 174.731 176.300 -0.034 0.000 1.035 130 R CA -0.923 55.175 56.100 -0.004 0.000 0.911 130 R CB 1.211 31.507 30.300 -0.006 0.000 1.243 130 R HN -0.119 nan 8.270 nan 0.000 0.460 131 T N 1.111 115.620 114.554 -0.074 0.000 2.840 131 T HA 0.442 4.792 4.350 0.001 0.000 0.287 131 T C -0.912 173.680 174.700 -0.180 0.000 0.991 131 T CA -0.599 61.438 62.100 -0.105 0.000 0.964 131 T CB 1.604 70.432 68.868 -0.068 0.000 0.954 131 T HN 0.329 nan 8.240 nan 0.000 0.438 132 V N 3.151 122.894 119.914 -0.285 0.000 2.459 132 V HA 0.462 4.582 4.120 0.001 0.000 0.295 132 V C -0.365 175.575 176.094 -0.257 0.000 1.029 132 V CA -0.884 61.188 62.300 -0.380 0.000 0.874 132 V CB 1.901 33.210 31.823 -0.856 0.000 0.985 132 V HN 0.805 nan 8.190 nan 0.000 0.438 133 D N 2.807 123.095 120.400 -0.185 0.000 2.329 133 D HA 0.249 4.889 4.640 0.001 0.000 0.232 133 D C 0.637 176.868 176.300 -0.116 0.000 1.088 133 D CA -0.318 53.609 54.000 -0.122 0.000 0.835 133 D CB 1.686 42.434 40.800 -0.086 0.000 1.078 133 D HN 0.566 nan 8.370 nan 0.000 0.495 134 c N 2.542 121.083 118.600 -0.098 0.000 2.500 134 c HA 0.266 4.836 4.570 0.001 0.000 0.273 134 c C 1.768 175.827 174.090 -0.051 0.000 1.428 134 c CA 0.322 56.609 56.329 -0.070 0.000 1.766 134 c CB -1.186 41.292 42.510 -0.053 0.000 1.817 134 c HN 0.912 nan 8.230 nan 0.000 0.543 135 G N 0.186 108.956 108.800 -0.050 0.000 2.249 135 G HA2 0.064 4.025 3.960 0.001 0.000 0.273 135 G HA3 0.064 4.025 3.960 0.001 0.000 0.273 135 G C 0.932 175.812 174.900 -0.033 0.000 1.036 135 G CA 0.605 45.682 45.100 -0.038 0.000 0.824 135 G HN 1.541 nan 8.290 nan 0.000 0.504 136 G N -2.654 106.123 108.800 -0.038 0.000 2.184 136 G HA2 0.028 3.988 3.960 0.001 0.000 0.264 136 G HA3 0.028 3.988 3.960 0.001 0.000 0.264 136 G C 1.185 176.063 174.900 -0.037 0.000 0.975 136 G CA 1.351 46.429 45.100 -0.036 0.000 0.642 136 G HN 2.347 nan 8.290 nan 0.000 0.536 137 V N -1.066 118.826 119.914 -0.035 0.000 2.872 137 V HA 0.623 4.744 4.120 0.001 0.000 0.307 137 V C 0.593 176.663 176.094 -0.041 0.000 1.072 137 V CA 0.627 62.908 62.300 -0.031 0.000 1.148 137 V CB 1.046 32.856 31.823 -0.021 0.000 0.954 137 V HN 0.406 nan 8.190 nan 0.000 0.490 138 T N 6.783 121.315 114.554 -0.037 0.000 2.829 138 T HA 0.736 5.087 4.350 0.001 0.000 0.282 138 T C -0.032 174.643 174.700 -0.041 0.000 0.990 138 T CA -0.039 62.034 62.100 -0.045 0.000 1.028 138 T CB 0.927 69.772 68.868 -0.038 0.000 0.951 138 T HN 1.006 nan 8.240 nan 0.000 0.460 139 I N -0.818 119.722 120.570 -0.051 0.000 2.994 139 I HA 0.997 5.168 4.170 0.001 0.000 0.306 139 I C -0.346 175.741 176.117 -0.050 0.000 1.195 139 I CA -1.005 60.270 61.300 -0.043 0.000 1.001 139 I CB 2.402 40.380 38.000 -0.036 0.000 1.244 139 I HN 0.818 nan 8.210 nan 0.000 0.437 140 G N 1.357 110.132 108.800 -0.042 0.000 2.355 140 G HA2 0.459 4.419 3.960 0.001 0.000 0.296 140 G HA3 0.459 4.419 3.960 0.001 0.000 0.296 140 G C -0.666 174.214 174.900 -0.034 0.000 1.507 140 G CA 0.106 45.181 45.100 -0.042 0.000 0.823 140 G HN 1.034 nan 8.290 nan 0.000 0.569 141 T N -2.789 111.747 114.554 -0.030 0.000 3.426 141 T HA 0.739 5.090 4.350 0.001 0.000 0.195 141 T C 0.962 175.654 174.700 -0.013 0.000 0.963 141 T CA 1.308 63.396 62.100 -0.020 0.000 1.154 141 T CB 0.312 69.170 68.868 -0.016 0.000 1.377 141 T HN 2.104 nan 8.240 nan 0.000 0.342 142 S N -1.053 114.646 115.700 -0.001 0.000 2.643 142 S HA 0.633 5.103 4.470 0.001 0.000 0.270 142 S C -1.295 173.333 174.600 0.046 0.000 1.166 142 S CA -0.626 57.587 58.200 0.022 0.000 0.815 142 S CB 1.626 64.848 63.200 0.038 0.000 1.139 142 S HN 1.060 nan 8.310 nan 0.000 0.472 143 c N 2.832 121.496 118.600 0.105 0.000 3.392 143 c HA 0.493 5.063 4.570 0.001 0.000 0.217 143 c C -2.807 171.381 174.090 0.163 0.000 1.222 143 c CA -1.110 55.307 56.329 0.146 0.000 1.200 143 c CB -0.686 41.948 42.510 0.206 0.000 1.818 143 c HN 0.784 nan 8.230 nan 0.000 0.586 144 P HA 0.175 nan 4.420 nan 0.000 0.271 144 P C 0.543 177.872 177.300 0.048 0.000 1.216 144 P CA 0.527 63.668 63.100 0.069 0.000 0.771 144 P CB 0.849 32.578 31.700 0.047 0.000 0.864 145 N N 1.170 119.886 118.700 0.027 0.000 2.192 145 N HA -0.182 4.559 4.740 0.001 0.000 0.188 145 N C -0.259 175.257 175.510 0.010 0.000 1.013 145 N CA 1.575 54.630 53.050 0.008 0.000 0.863 145 N CB -0.272 38.208 38.487 -0.012 0.000 0.990 145 N HN 0.632 nan 8.380 nan 0.000 0.430 146 D N -1.245 119.162 120.400 0.011 0.000 2.686 146 D HA 0.512 5.153 4.640 0.001 0.000 0.249 146 D C -1.019 175.288 176.300 0.012 0.000 1.260 146 D CA -0.863 53.142 54.000 0.009 0.000 0.910 146 D CB 1.422 42.223 40.800 0.003 0.000 1.323 146 D HN 0.067 nan 8.370 nan 0.000 0.561 147 S N 0.603 116.311 115.700 0.013 0.000 2.588 147 S HA 0.385 4.856 4.470 0.001 0.000 0.269 147 S C -0.202 174.405 174.600 0.011 0.000 1.157 147 S CA -0.911 57.297 58.200 0.013 0.000 0.824 147 S CB 1.587 64.798 63.200 0.018 0.000 1.126 147 S HN 0.448 nan 8.310 nan 0.000 0.464 148 D N -0.025 120.381 120.400 0.009 0.000 2.348 148 D HA 0.109 4.750 4.640 0.001 0.000 0.211 148 D C 0.368 176.675 176.300 0.011 0.000 0.998 148 D CA 0.268 54.272 54.000 0.007 0.000 0.873 148 D CB 0.020 40.823 40.800 0.005 0.000 0.925 148 D HN 0.767 nan 8.370 nan 0.000 0.524 149 K N -1.063 119.347 120.400 0.016 0.000 2.607 149 K HA 0.317 4.638 4.320 0.001 0.000 0.287 149 K C -1.478 175.139 176.600 0.027 0.000 0.996 149 K CA -0.957 55.344 56.287 0.023 0.000 0.876 149 K CB 1.569 34.083 32.500 0.023 0.000 1.496 149 K HN -0.295 nan 8.250 nan 0.000 0.415 150 Q N 1.560 121.382 119.800 0.037 0.000 2.310 150 Q HA 0.320 4.661 4.340 0.001 0.000 0.270 150 Q C -1.262 174.753 176.000 0.024 0.000 1.025 150 Q CA -0.756 55.068 55.803 0.034 0.000 0.772 150 Q CB 2.349 31.116 28.738 0.049 0.000 1.253 150 Q HN 0.519 nan 8.270 nan 0.000 0.450 151 K N 3.112 123.509 120.400 -0.005 0.000 2.185 151 K HA 0.353 4.674 4.320 0.001 0.000 0.271 151 K C -2.154 174.379 176.600 -0.111 0.000 1.013 151 K CA -1.519 54.739 56.287 -0.049 0.000 0.943 151 K CB 0.416 32.889 32.500 -0.046 0.000 0.998 151 K HN 0.299 nan 8.250 nan 0.000 0.468 152 P HA 0.020 nan 4.420 nan 0.000 0.275 152 P C 0.179 177.364 177.300 -0.193 0.000 1.227 152 P CA -0.015 62.863 63.100 -0.370 0.000 0.781 152 P CB 0.801 31.995 31.700 -0.842 0.000 0.906 153 L N 1.967 123.120 121.223 -0.116 0.000 2.131 153 L HA 0.087 4.428 4.340 0.001 0.000 0.206 153 L C 1.051 177.858 176.870 -0.104 0.000 1.087 153 L CA 1.121 55.913 54.840 -0.081 0.000 0.767 153 L CB -0.116 41.919 42.059 -0.040 0.000 0.917 153 L HN 0.327 nan 8.230 nan 0.000 0.441 154 I N 0.006 120.515 120.570 -0.101 0.000 2.619 154 I HA 0.336 4.507 4.170 0.001 0.000 0.292 154 I C -0.562 175.491 176.117 -0.107 0.000 1.100 154 I CA -0.453 60.776 61.300 -0.118 0.000 1.043 154 I CB 2.405 40.404 38.000 -0.002 0.000 1.239 154 I HN -0.111 nan 8.210 nan 0.000 0.420 155 I N 6.154 126.626 120.570 -0.164 0.000 2.362 155 I HA 0.406 4.576 4.170 0.001 0.000 0.289 155 I C -0.546 175.553 176.117 -0.031 0.000 0.994 155 I CA -0.524 60.733 61.300 -0.072 0.000 1.158 155 I CB 1.681 39.629 38.000 -0.088 0.000 1.315 155 I HN 0.216 nan 8.210 nan 0.000 0.451 156 L N 6.952 128.215 121.223 0.066 0.000 2.296 156 L HA 0.508 4.848 4.340 0.001 0.000 0.286 156 L C -0.138 176.777 176.870 0.076 0.000 1.023 156 L CA -0.652 54.251 54.840 0.103 0.000 0.812 156 L CB 1.293 43.429 42.059 0.128 0.000 1.223 156 L HN 0.498 nan 8.230 nan 0.000 0.421 157 K N 3.072 123.517 120.400 0.075 0.000 2.540 157 K HA 0.186 4.506 4.320 0.001 0.000 0.218 157 K C -0.335 176.297 176.600 0.054 0.000 1.017 157 K CA -0.455 55.864 56.287 0.053 0.000 1.029 157 K CB 0.530 33.054 32.500 0.040 0.000 1.348 157 K HN 0.571 nan 8.250 nan 0.000 0.508 158 N N 1.221 119.949 118.700 0.047 0.000 2.756 158 N HA -0.233 4.507 4.740 0.001 0.000 0.248 158 N C -1.642 173.896 175.510 0.047 0.000 1.062 158 N CA 0.925 53.998 53.050 0.038 0.000 0.696 158 N CB -0.441 38.064 38.487 0.030 0.000 0.946 158 N HN 0.626 nan 8.380 nan 0.000 0.548 159 A N -0.753 122.106 122.820 0.064 0.000 2.527 159 A HA 0.834 5.154 4.320 0.001 0.000 0.293 159 A C -0.274 177.346 177.584 0.060 0.000 1.117 159 A CA -0.290 51.789 52.037 0.072 0.000 0.723 159 A CB 1.702 20.786 19.000 0.141 0.000 1.313 159 A HN 0.177 nan 8.150 nan 0.000 0.411 160 T N 0.488 115.056 114.554 0.023 0.000 2.841 160 T HA 0.577 4.928 4.350 0.001 0.000 0.283 160 T C -1.194 173.484 174.700 -0.037 0.000 1.000 160 T CA -0.344 61.758 62.100 0.004 0.000 0.977 160 T CB 1.405 70.263 68.868 -0.016 0.000 0.979 160 T HN 0.942 nan 8.240 nan 0.000 0.446 161 V N 4.270 124.179 119.914 -0.007 0.000 2.680 161 V HA 0.861 4.981 4.120 0.001 0.000 0.309 161 V C -1.166 174.903 176.094 -0.042 0.000 1.052 161 V CA -0.633 61.642 62.300 -0.042 0.000 0.908 161 V CB 1.636 33.497 31.823 0.063 0.000 1.001 161 V HN 0.975 nan 8.190 nan 0.000 0.431 162 K N 2.918 123.276 120.400 -0.070 0.000 2.522 162 K HA 0.551 4.871 4.320 0.001 0.000 0.275 162 K C -0.427 176.134 176.600 -0.065 0.000 1.006 162 K CA -0.770 55.483 56.287 -0.057 0.000 0.890 162 K CB 1.351 33.823 32.500 -0.047 0.000 1.475 162 K HN 0.622 nan 8.250 nan 0.000 0.441 163 N N 0.719 119.386 118.700 -0.055 0.000 2.667 163 N HA -0.198 4.543 4.740 0.001 0.000 0.263 163 N C -1.228 174.240 175.510 -0.070 0.000 1.038 163 N CA 0.285 53.303 53.050 -0.054 0.000 0.749 163 N CB -0.662 37.799 38.487 -0.044 0.000 0.892 163 N HN 0.458 nan 8.380 nan 0.000 0.546 164 L N 0.488 121.650 121.223 -0.102 0.000 2.422 164 L HA 0.626 4.967 4.340 0.001 0.000 0.264 164 L C -0.601 176.165 176.870 -0.175 0.000 0.984 164 L CA -0.733 54.034 54.840 -0.123 0.000 0.819 164 L CB 2.174 44.158 42.059 -0.125 0.000 1.330 164 L HN 0.377 nan 8.230 nan 0.000 0.410 165 R N 4.204 124.617 120.500 -0.145 0.000 2.534 165 R HA 0.688 5.029 4.340 0.001 0.000 0.301 165 R C -1.466 174.740 176.300 -0.156 0.000 0.961 165 R CA -0.571 55.438 56.100 -0.152 0.000 0.871 165 R CB 1.660 31.911 30.300 -0.083 0.000 1.170 165 R HN 0.689 nan 8.270 nan 0.000 0.446 166 I N 2.727 123.182 120.570 -0.193 0.000 2.339 166 I HA 0.180 4.351 4.170 0.001 0.000 0.290 166 I C 0.301 176.383 176.117 -0.059 0.000 0.994 166 I CA -0.574 60.642 61.300 -0.139 0.000 1.191 166 I CB 1.969 39.852 38.000 -0.196 0.000 1.343 166 I HN 0.615 nan 8.210 nan 0.000 0.458 167 S N 3.781 119.446 115.700 -0.058 0.000 2.558 167 S HA 0.104 4.574 4.470 0.001 0.000 0.288 167 S C 1.349 175.897 174.600 -0.087 0.000 1.318 167 S CA 0.207 58.368 58.200 -0.065 0.000 1.056 167 S CB 1.070 64.224 63.200 -0.077 0.000 0.853 167 S HN 0.755 nan 8.310 nan 0.000 0.505 168 A N 3.218 125.973 122.820 -0.108 0.000 1.972 168 A HA -0.073 4.248 4.320 0.001 0.000 0.219 168 A C 2.178 179.439 177.584 -0.538 0.000 1.169 168 A CA 1.915 53.851 52.037 -0.169 0.000 0.635 168 A CB -0.723 18.224 19.000 -0.089 0.000 0.810 168 A HN 0.990 nan 8.150 nan 0.000 0.446 169 S N -1.856 113.490 115.700 -0.589 0.000 2.548 169 S HA 0.338 4.808 4.470 0.001 0.000 0.215 169 S C 1.070 175.424 174.600 -0.411 0.000 0.976 169 S CA 0.551 58.194 58.200 -0.928 0.000 0.908 169 S CB 0.107 63.022 63.200 -0.475 0.000 0.781 169 S HN 0.779 nan 8.310 nan 0.000 0.519 170 G N 0.098 108.762 108.800 -0.226 0.000 4.716 170 G HA2 0.521 4.482 3.960 0.001 0.000 0.282 170 G HA3 0.521 4.482 3.960 0.001 0.000 0.282 170 G C 0.747 175.626 174.900 -0.035 0.000 1.173 170 G CA -0.026 45.018 45.100 -0.093 0.000 0.913 170 G HN 0.411 nan 8.290 nan 0.000 0.566 171 G N 0.648 109.440 108.800 -0.012 0.000 2.408 171 G HA2 0.255 4.215 3.960 0.001 0.000 0.217 171 G HA3 0.255 4.215 3.960 0.001 0.000 0.217 171 G C 1.521 176.474 174.900 0.089 0.000 1.150 171 G CA 1.440 46.587 45.100 0.078 0.000 0.776 171 G HN 1.495 nan 8.290 nan 0.000 0.542 172 A N 0.418 123.275 122.820 0.062 0.000 5.318 172 A HA -0.349 3.972 4.320 0.001 0.000 0.329 172 A C 1.094 178.724 177.584 0.076 0.000 1.789 172 A CA 2.060 54.129 52.037 0.054 0.000 0.711 172 A CB -1.390 17.622 19.000 0.022 0.000 1.398 172 A HN 0.484 nan 8.150 nan 0.000 0.392 173 D N -0.159 120.278 120.400 0.062 0.000 2.643 173 D HA 0.464 5.105 4.640 0.001 0.000 0.244 173 D C 1.116 177.496 176.300 0.134 0.000 1.257 173 D CA 1.958 56.019 54.000 0.101 0.000 0.831 173 D CB -0.512 40.355 40.800 0.113 0.000 1.043 173 D HN 1.571 nan 8.370 nan 0.000 0.488 174 G N 0.786 109.694 108.800 0.180 0.000 2.672 174 G HA2 -0.324 3.636 3.960 0.001 0.000 0.324 174 G HA3 -0.324 3.636 3.960 0.001 0.000 0.324 174 G C 0.211 175.232 174.900 0.201 0.000 1.286 174 G CA 0.569 45.852 45.100 0.305 0.000 1.004 174 G HN 0.370 nan 8.290 nan 0.000 0.548 175 I N 0.781 121.533 120.570 0.304 0.000 2.433 175 I HA 0.411 4.582 4.170 0.001 0.000 0.292 175 I C -0.074 176.225 176.117 0.303 0.000 1.001 175 I CA -0.572 60.860 61.300 0.221 0.000 1.119 175 I CB 1.844 39.983 38.000 0.232 0.000 1.289 175 I HN 0.456 nan 8.210 nan 0.000 0.438 176 H N 4.146 123.257 119.070 0.069 0.000 2.457 176 H HA 0.272 4.829 4.556 0.001 0.000 0.335 176 H C -0.843 174.506 175.328 0.035 0.000 1.115 176 H CA -0.727 55.347 56.048 0.043 0.000 1.219 176 H CB 2.299 32.073 29.762 0.020 0.000 1.471 176 H HN 0.570 nan 8.280 nan 0.000 0.491 177 c N 4.940 123.610 118.600 0.118 0.000 2.146 177 c HA 0.140 4.711 4.570 0.001 0.000 0.338 177 c C 0.652 174.760 174.090 0.030 0.000 1.074 177 c CA -0.711 55.655 56.329 0.063 0.000 1.527 177 c CB -1.420 41.103 42.510 0.023 0.000 1.915 177 c HN 0.790 nan 8.230 nan 0.000 0.453 178 D N 2.300 122.731 120.400 0.051 0.000 2.340 178 D HA 0.115 4.756 4.640 0.001 0.000 0.220 178 D C 0.700 177.009 176.300 0.016 0.000 1.039 178 D CA 0.922 54.939 54.000 0.028 0.000 0.866 178 D CB 0.400 41.233 40.800 0.054 0.000 0.913 178 D HN 0.755 nan 8.370 nan 0.000 0.523 179 S N -2.097 113.614 115.700 0.018 0.000 2.614 179 S HA 0.491 4.961 4.470 0.001 0.000 0.280 179 S C 0.447 175.058 174.600 0.018 0.000 1.111 179 S CA -0.197 58.012 58.200 0.015 0.000 0.847 179 S CB 1.180 64.391 63.200 0.018 0.000 1.079 179 S HN 0.291 nan 8.310 nan 0.000 0.452 180 G N 2.794 111.603 108.800 0.016 0.000 2.594 180 G HA2 -0.223 3.738 3.960 0.001 0.000 0.297 180 G HA3 -0.223 3.738 3.960 0.001 0.000 0.297 180 G C -0.670 174.239 174.900 0.015 0.000 1.273 180 G CA 0.284 45.394 45.100 0.017 0.000 0.974 180 G HN 1.254 nan 8.290 nan 0.000 0.552 181 N N 0.332 119.042 118.700 0.016 0.000 2.417 181 N HA 0.502 5.243 4.740 0.001 0.000 0.274 181 N C -0.556 174.964 175.510 0.017 0.000 0.987 181 N CA -0.001 53.056 53.050 0.012 0.000 0.912 181 N CB 1.445 39.938 38.487 0.010 0.000 1.177 181 N HN 0.719 nan 8.380 nan 0.000 0.490 182 c N 0.737 119.346 118.600 0.016 0.000 2.614 182 c HA 0.693 5.263 4.570 0.001 0.000 0.320 182 c C 0.390 174.491 174.090 0.018 0.000 1.200 182 c CA -0.587 55.759 56.329 0.027 0.000 1.700 182 c CB 1.594 44.130 42.510 0.043 0.000 2.275 182 c HN 0.563 nan 8.230 nan 0.000 0.492 183 T N 2.084 116.651 114.554 0.022 0.000 2.879 183 T HA 0.568 4.918 4.350 0.001 0.000 0.290 183 T C -0.734 173.980 174.700 0.023 0.000 0.993 183 T CA -0.091 62.016 62.100 0.012 0.000 0.975 183 T CB 0.719 69.588 68.868 0.002 0.000 0.981 183 T HN 0.486 nan 8.240 nan 0.000 0.439 184 I N 2.968 123.554 120.570 0.026 0.000 2.405 184 I HA 0.351 4.522 4.170 0.001 0.000 0.280 184 I C 0.150 176.286 176.117 0.031 0.000 1.027 184 I CA -0.494 60.834 61.300 0.046 0.000 1.161 184 I CB 1.108 39.173 38.000 0.108 0.000 1.300 184 I HN 0.528 nan 8.210 nan 0.000 0.463 185 E N 6.023 126.232 120.200 0.015 0.000 2.183 185 E HA 0.210 4.561 4.350 0.001 0.000 0.271 185 E C 0.000 176.610 176.600 0.017 0.000 0.919 185 E CA -0.615 55.797 56.400 0.019 0.000 0.781 185 E CB 0.995 30.699 29.700 0.007 0.000 1.140 185 E HN 0.531 nan 8.360 nan 0.000 0.402 186 N N 2.603 121.335 118.700 0.053 0.000 2.714 186 N HA -0.161 4.580 4.740 0.001 0.000 0.253 186 N C -1.952 173.556 175.510 -0.004 0.000 1.024 186 N CA 0.692 53.772 53.050 0.050 0.000 0.726 186 N CB -1.067 37.434 38.487 0.023 0.000 0.908 186 N HN 0.188 nan 8.380 nan 0.000 0.542 187 V N 1.865 121.764 119.914 -0.025 0.000 2.547 187 V HA 0.545 4.665 4.120 0.001 0.000 0.299 187 V C 0.906 176.846 176.094 -0.256 0.000 1.040 187 V CA -0.700 61.434 62.300 -0.277 0.000 0.913 187 V CB 1.749 33.220 31.823 -0.586 0.000 0.992 187 V HN 0.210 nan 8.190 nan 0.000 0.449 188 I N 3.564 123.963 120.570 -0.285 0.000 2.378 188 I HA 0.357 4.527 4.170 0.001 0.000 0.291 188 I C -0.739 175.317 176.117 -0.102 0.000 0.992 188 I CA -0.319 60.958 61.300 -0.038 0.000 1.154 188 I CB 1.452 39.464 38.000 0.019 0.000 1.315 188 I HN 0.502 nan 8.210 nan 0.000 0.448 189 W N 6.243 127.623 121.300 0.133 0.000 2.278 189 W HA 0.315 4.976 4.660 0.002 0.000 0.317 189 W C 0.726 177.323 176.519 0.129 0.000 1.030 189 W CA -0.489 56.929 57.345 0.122 0.000 1.334 189 W CB 1.225 30.778 29.460 0.155 0.000 1.215 189 W HN 0.690 nan 8.180 nan 0.000 0.405 190 E N 1.082 121.428 120.200 0.245 0.000 2.204 190 E HA -0.167 4.184 4.350 0.001 0.000 0.195 190 E C 0.025 176.782 176.600 0.262 0.000 0.990 190 E CA 1.109 57.618 56.400 0.181 0.000 0.821 190 E CB 0.343 30.082 29.700 0.064 0.000 0.750 190 E HN 0.181 nan 8.360 nan 0.000 0.477 191 D N -0.439 120.112 120.400 0.251 0.000 2.300 191 D HA 0.127 4.767 4.640 0.001 0.000 0.218 191 D C -0.921 175.483 176.300 0.175 0.000 1.326 191 D CA -0.258 53.878 54.000 0.226 0.000 0.942 191 D CB 0.372 41.297 40.800 0.208 0.000 1.495 191 D HN -0.095 nan 8.370 nan 0.000 0.545 192 I N 2.470 123.122 120.570 0.137 0.000 2.826 192 I HA -0.077 4.094 4.170 0.001 0.000 0.295 192 I C 1.806 177.973 176.117 0.084 0.000 1.213 192 I CA -0.054 61.304 61.300 0.097 0.000 1.436 192 I CB 0.725 38.716 38.000 -0.016 0.000 1.348 192 I HN 0.479 nan 8.210 nan 0.000 0.570 193 c N 5.373 124.036 118.600 0.104 0.000 6.017 193 c HA 0.005 4.576 4.570 0.001 0.000 0.243 193 c C 2.469 176.598 174.090 0.065 0.000 1.723 193 c CA 0.380 56.767 56.329 0.098 0.000 1.633 193 c CB -0.176 42.396 42.510 0.104 0.000 1.875 193 c HN 0.974 nan 8.230 nan 0.000 0.525 194 E N 0.617 120.857 120.200 0.066 0.000 2.033 194 E HA 0.011 4.361 4.350 0.001 0.000 0.189 194 E C -0.426 176.193 176.600 0.033 0.000 0.979 194 E CA 1.589 58.017 56.400 0.047 0.000 0.802 194 E CB 0.121 29.855 29.700 0.057 0.000 0.763 194 E HN 0.904 nan 8.360 nan 0.000 0.449 195 D N -3.287 117.139 120.400 0.044 0.000 2.710 195 D HA 0.340 4.980 4.640 0.001 0.000 0.276 195 D C -0.205 176.091 176.300 -0.007 0.000 1.267 195 D CA -0.134 53.873 54.000 0.012 0.000 0.772 195 D CB 0.776 41.587 40.800 0.018 0.000 1.299 195 D HN -0.009 nan 8.370 nan 0.000 0.421 196 A N -0.036 122.692 122.820 -0.153 0.000 1.903 196 A HA 0.607 4.928 4.320 0.001 0.000 0.213 196 A C 0.993 178.588 177.584 0.019 0.000 1.185 196 A CA 1.466 53.253 52.037 -0.417 0.000 0.628 196 A CB -0.431 17.873 19.000 -1.160 0.000 0.830 196 A HN 1.021 nan 8.150 nan 0.000 0.446 197 A N -1.975 120.859 122.820 0.024 0.000 2.572 197 A HA 0.639 4.959 4.320 0.001 0.000 0.295 197 A C -0.774 176.868 177.584 0.098 0.000 1.072 197 A CA -0.282 51.842 52.037 0.144 0.000 0.691 197 A CB 0.992 20.065 19.000 0.121 0.000 1.291 197 A HN 0.126 nan 8.150 nan 0.000 0.404 198 T N 2.027 116.643 114.554 0.104 0.000 2.840 198 T HA 0.349 4.699 4.350 0.001 0.000 0.287 198 T C -0.622 174.039 174.700 -0.065 0.000 0.991 198 T CA -0.487 61.598 62.100 -0.024 0.000 0.964 198 T CB 0.915 69.655 68.868 -0.214 0.000 0.954 198 T HN 0.572 nan 8.240 nan 0.000 0.438 199 N N 2.707 121.361 118.700 -0.077 0.000 2.469 199 N HA 0.207 4.948 4.740 0.001 0.000 0.239 199 N C -0.033 175.394 175.510 -0.139 0.000 1.053 199 N CA -0.287 52.676 53.050 -0.145 0.000 0.937 199 N CB 0.128 38.416 38.487 -0.333 0.000 1.163 199 N HN 0.566 nan 8.380 nan 0.000 0.509 200 N N 1.015 119.651 118.700 -0.107 0.000 2.235 200 N HA 0.238 4.979 4.740 0.001 0.000 0.231 200 N C 0.376 175.858 175.510 -0.047 0.000 1.177 200 N CA -0.504 52.498 53.050 -0.080 0.000 0.874 200 N CB 1.010 39.439 38.487 -0.097 0.000 1.097 200 N HN 0.486 nan 8.380 nan 0.000 0.518 201 G N 0.097 108.866 108.800 -0.052 0.000 3.119 201 G HA2 0.140 4.100 3.960 0.001 0.000 0.206 201 G HA3 0.140 4.100 3.960 0.001 0.000 0.206 201 G C 0.464 175.355 174.900 -0.015 0.000 1.313 201 G CA -0.172 44.914 45.100 -0.024 0.000 1.010 201 G HN -0.106 nan 8.290 nan 0.000 0.578 202 K N -1.301 119.102 120.400 0.005 0.000 2.067 202 K HA 0.216 4.537 4.320 0.001 0.000 0.203 202 K C 0.353 176.970 176.600 0.028 0.000 1.048 202 K CA 1.169 57.474 56.287 0.029 0.000 0.954 202 K CB -0.053 32.466 32.500 0.032 0.000 0.737 202 K HN 0.395 nan 8.250 nan 0.000 0.444 203 T N 0.310 114.866 114.554 0.004 0.000 3.032 203 T HA 0.379 4.729 4.350 0.001 0.000 0.312 203 T C -1.410 173.277 174.700 -0.021 0.000 1.078 203 T CA -0.573 61.526 62.100 -0.002 0.000 1.028 203 T CB 1.452 70.328 68.868 0.014 0.000 1.091 203 T HN 0.172 nan 8.240 nan 0.000 0.457 204 M N 3.057 122.632 119.600 -0.041 0.000 2.142 204 M HA 0.489 4.970 4.480 0.001 0.000 0.299 204 M C -1.269 175.010 176.300 -0.034 0.000 0.960 204 M CA -0.273 55.007 55.300 -0.035 0.000 0.920 204 M CB 1.111 33.680 32.600 -0.052 0.000 1.541 204 M HN 0.515 nan 8.290 nan 0.000 0.429 205 T N 5.852 120.390 114.554 -0.027 0.000 2.770 205 T HA 0.552 4.903 4.350 0.001 0.000 0.283 205 T C -0.568 174.100 174.700 -0.054 0.000 0.988 205 T CA -0.370 61.706 62.100 -0.039 0.000 0.957 205 T CB 0.619 69.472 68.868 -0.024 0.000 0.930 205 T HN 0.492 nan 8.240 nan 0.000 0.443 206 I N 3.903 124.409 120.570 -0.107 0.000 2.307 206 I HA 0.295 4.465 4.170 0.001 0.000 0.289 206 I C -0.235 175.810 176.117 -0.119 0.000 1.021 206 I CA -0.481 60.710 61.300 -0.182 0.000 1.224 206 I CB 1.249 38.963 38.000 -0.477 0.000 1.376 206 I HN 0.323 nan 8.210 nan 0.000 0.470 207 V N 6.757 126.648 119.914 -0.040 0.000 2.313 207 V HA 0.806 4.927 4.120 0.001 0.000 0.278 207 V C 0.869 177.009 176.094 0.078 0.000 1.017 207 V CA -0.164 62.147 62.300 0.018 0.000 0.823 207 V CB 0.146 31.979 31.823 0.017 0.000 1.010 207 V HN 1.071 nan 8.190 nan 0.000 0.443 208 G N 3.984 112.872 108.800 0.146 0.000 2.569 208 G HA2 0.329 4.289 3.960 0.001 0.000 0.259 208 G HA3 0.329 4.289 3.960 0.001 0.000 0.259 208 G C 0.494 175.619 174.900 0.376 0.000 1.263 208 G CA -0.203 45.030 45.100 0.222 0.000 0.928 208 G HN 2.474 nan 8.290 nan 0.000 0.572 209 G N -2.150 106.837 108.800 0.311 0.000 2.756 209 G HA2 0.313 4.274 3.960 0.001 0.000 0.678 209 G HA3 0.313 4.274 3.960 0.001 0.000 0.678 209 G C -0.542 174.620 174.900 0.436 0.000 1.349 209 G CA 0.094 45.428 45.100 0.389 0.000 0.847 209 G HN 1.769 nan 8.290 nan 0.000 0.548 210 I N 0.445 121.270 120.570 0.424 0.000 2.499 210 I HA 0.631 4.801 4.170 0.001 0.000 0.288 210 I C 0.369 176.766 176.117 0.467 0.000 1.048 210 I CA -0.721 60.752 61.300 0.288 0.000 1.062 210 I CB 2.170 40.281 38.000 0.184 0.000 1.238 210 I HN 1.114 nan 8.210 nan 0.000 0.426 211 A N 4.727 127.697 122.820 0.250 0.000 2.328 211 A HA 0.512 4.833 4.320 0.001 0.000 0.318 211 A C -0.914 176.844 177.584 0.289 0.000 1.347 211 A CA -0.351 51.874 52.037 0.314 0.000 0.842 211 A CB 0.004 19.025 19.000 0.035 0.000 1.148 211 A HN 0.789 nan 8.150 nan 0.000 0.499 212 H N 2.212 121.435 119.070 0.254 0.000 2.487 212 H HA 0.630 5.187 4.556 0.001 0.000 0.333 212 H C -0.443 174.938 175.328 0.088 0.000 1.114 212 H CA 0.096 56.261 56.048 0.196 0.000 1.310 212 H CB 0.767 30.613 29.762 0.140 0.000 1.462 212 H HN 0.604 nan 8.280 nan 0.000 0.516 213 N N 2.206 120.433 118.700 -0.788 0.000 2.264 213 N HA 0.538 5.278 4.740 0.001 0.000 0.288 213 N C -1.890 173.217 175.510 -0.671 0.000 1.094 213 N CA -0.322 52.319 53.050 -0.681 0.000 0.817 213 N CB 2.065 39.970 38.487 -0.970 0.000 1.604 213 N HN 0.764 nan 8.380 nan 0.000 0.473 214 A N 1.929 124.581 122.820 -0.279 0.000 2.350 214 A HA 0.569 4.890 4.320 0.001 0.000 0.324 214 A C -0.480 177.058 177.584 -0.076 0.000 1.118 214 A CA -0.668 51.304 52.037 -0.109 0.000 0.783 214 A CB 0.879 19.933 19.000 0.090 0.000 1.236 214 A HN 0.587 nan 8.150 nan 0.000 0.457 215 K N 2.153 122.521 120.400 -0.054 0.000 2.402 215 K HA 0.180 4.501 4.320 0.001 0.000 0.285 215 K C -0.233 176.353 176.600 -0.022 0.000 1.054 215 K CA 1.013 57.277 56.287 -0.038 0.000 1.001 215 K CB -0.292 32.195 32.500 -0.021 0.000 0.946 215 K HN 0.669 nan 8.250 nan 0.000 0.473 216 D N 1.568 121.951 120.400 -0.029 0.000 3.046 216 D HA -0.189 4.452 4.640 0.001 0.000 0.210 216 D C 0.586 176.862 176.300 -0.041 0.000 1.124 216 D CA 1.397 55.379 54.000 -0.031 0.000 0.986 216 D CB -1.286 39.498 40.800 -0.028 0.000 1.118 216 D HN 0.719 nan 8.370 nan 0.000 0.416 217 G N -0.659 108.131 108.800 -0.017 0.000 2.580 217 G HA2 0.290 4.250 3.960 0.001 0.000 0.225 217 G HA3 0.290 4.250 3.960 0.001 0.000 0.225 217 G C -0.087 174.796 174.900 -0.027 0.000 1.521 217 G CA -0.481 44.615 45.100 -0.005 0.000 1.068 217 G HN 0.139 nan 8.290 nan 0.000 0.564 218 Y N 0.121 120.433 120.300 0.021 0.000 2.610 218 Y HA 0.311 4.862 4.550 0.001 0.000 0.332 218 Y C 1.644 177.550 175.900 0.011 0.000 1.201 218 Y CA 1.623 59.736 58.100 0.022 0.000 1.465 218 Y CB 0.956 39.439 38.460 0.039 0.000 1.283 218 Y HN 0.860 nan 8.280 nan 0.000 0.563 219 G N 0.903 109.790 108.800 0.144 0.000 2.241 219 G HA2 0.007 3.967 3.960 0.001 0.000 0.244 219 G HA3 0.007 3.967 3.960 0.001 0.000 0.244 219 G C 0.635 175.553 174.900 0.030 0.000 0.998 219 G CA 0.111 45.261 45.100 0.084 0.000 0.621 219 G HN 1.836 nan 8.290 nan 0.000 0.519 220 G N -0.200 108.604 108.800 0.008 0.000 2.568 220 G HA2 0.034 3.994 3.960 0.001 0.000 0.222 220 G HA3 0.034 3.994 3.960 0.001 0.000 0.222 220 G C -0.017 174.872 174.900 -0.019 0.000 1.321 220 G CA 0.593 45.685 45.100 -0.014 0.000 0.893 220 G HN 1.282 nan 8.290 nan 0.000 0.569 221 K N 1.515 121.902 120.400 -0.022 0.000 2.466 221 K HA 0.287 4.607 4.320 0.001 0.000 0.278 221 K C -1.848 174.732 176.600 -0.032 0.000 1.048 221 K CA -0.422 55.848 56.287 -0.027 0.000 1.088 221 K CB -0.052 32.435 32.500 -0.022 0.000 0.884 221 K HN 0.267 nan 8.250 nan 0.000 0.478 222 P HA -0.033 nan 4.420 nan 0.000 0.265 222 P C -0.825 176.453 177.300 -0.037 0.000 1.187 222 P CA 0.162 63.220 63.100 -0.070 0.000 0.766 222 P CB 0.746 32.375 31.700 -0.119 0.000 0.820 223 D N 0.663 121.047 120.400 -0.027 0.000 3.543 223 D HA 0.251 4.892 4.640 0.001 0.000 0.249 223 D C -0.582 175.723 176.300 0.010 0.000 1.444 223 D CA -0.487 53.506 54.000 -0.012 0.000 1.032 223 D CB 0.611 41.398 40.800 -0.021 0.000 1.283 223 D HN 0.057 nan 8.370 nan 0.000 0.639 224 K N 0.449 120.848 120.400 -0.002 0.000 2.448 224 K HA 0.164 4.484 4.320 0.001 0.000 0.278 224 K C 0.754 177.375 176.600 0.034 0.000 1.009 224 K CA -0.203 56.092 56.287 0.012 0.000 0.995 224 K CB 1.443 33.926 32.500 -0.029 0.000 0.917 224 K HN 0.096 nan 8.250 nan 0.000 0.481 225 V N 3.611 123.568 119.914 0.073 0.000 2.331 225 V HA -0.059 4.061 4.120 0.001 0.000 0.242 225 V C 0.804 176.914 176.094 0.026 0.000 1.034 225 V CA 1.001 63.337 62.300 0.060 0.000 1.027 225 V CB -0.109 31.777 31.823 0.105 0.000 0.667 225 V HN 0.550 nan 8.190 nan 0.000 0.457 226 L N 1.282 122.565 121.223 0.100 0.000 2.298 226 L HA 0.526 4.866 4.340 0.001 0.000 0.284 226 L C -0.417 176.522 176.870 0.115 0.000 1.013 226 L CA -0.274 54.643 54.840 0.128 0.000 0.824 226 L CB 1.431 43.636 42.059 0.244 0.000 1.221 226 L HN 0.197 nan 8.230 nan 0.000 0.418 227 Q N 2.307 122.138 119.800 0.052 0.000 2.259 227 Q HA 0.269 4.609 4.340 0.001 0.000 0.246 227 Q C -1.012 175.022 176.000 0.057 0.000 0.920 227 Q CA -0.025 55.773 55.803 -0.008 0.000 0.895 227 Q CB 0.929 29.648 28.738 -0.031 0.000 1.220 227 Q HN 0.538 nan 8.270 nan 0.000 0.439 228 H N 2.692 121.681 119.070 -0.136 0.000 3.021 228 H HA 0.322 4.878 4.556 0.001 0.000 0.293 228 H C -0.525 174.723 175.328 -0.133 0.000 1.244 228 H CA -0.196 55.812 56.048 -0.066 0.000 1.596 228 H CB 0.543 30.335 29.762 0.049 0.000 1.720 228 H HN 0.889 nan 8.280 nan 0.000 0.537 229 N N 1.127 119.878 118.700 0.085 0.000 2.251 229 N HA -0.080 4.661 4.740 0.001 0.000 0.181 229 N C 0.633 176.167 175.510 0.041 0.000 1.019 229 N CA 0.634 53.686 53.050 0.004 0.000 0.862 229 N CB 0.339 38.792 38.487 -0.058 0.000 0.992 229 N HN 0.482 nan 8.380 nan 0.000 0.429 230 S N 0.643 116.399 115.700 0.093 0.000 2.580 230 S HA 0.153 4.623 4.470 0.001 0.000 0.261 230 S C -0.067 174.591 174.600 0.096 0.000 1.366 230 S CA -0.157 58.085 58.200 0.069 0.000 0.996 230 S CB 0.801 64.026 63.200 0.042 0.000 0.902 230 S HN 0.035 nan 8.310 nan 0.000 0.566 231 K N 0.497 120.915 120.400 0.031 0.000 2.259 231 K HA 0.484 4.804 4.320 0.001 0.000 0.249 231 K C -0.222 176.397 176.600 0.032 0.000 0.942 231 K CA -0.634 55.645 56.287 -0.014 0.000 0.816 231 K CB 0.903 33.353 32.500 -0.084 0.000 1.155 231 K HN 0.704 nan 8.250 nan 0.000 0.428 232 N N 0.715 119.421 118.700 0.011 0.000 2.738 232 N HA -0.182 4.559 4.740 0.001 0.000 0.249 232 N C -1.710 173.922 175.510 0.203 0.000 1.047 232 N CA 0.970 54.085 53.050 0.109 0.000 0.707 232 N CB -1.025 37.524 38.487 0.102 0.000 0.937 232 N HN 0.623 nan 8.380 nan 0.000 0.545 233 S N -2.254 113.600 115.700 0.257 0.000 2.595 233 S HA 0.828 5.298 4.470 0.001 0.000 0.281 233 S C -0.406 174.471 174.600 0.461 0.000 1.117 233 S CA -0.685 57.692 58.200 0.294 0.000 0.873 233 S CB 2.342 65.659 63.200 0.195 0.000 1.108 233 S HN 0.117 nan 8.310 nan 0.000 0.477 234 T N 1.734 116.471 114.554 0.305 0.000 2.848 234 T HA 0.616 4.967 4.350 0.001 0.000 0.285 234 T C -0.863 173.913 174.700 0.127 0.000 0.995 234 T CA -0.476 61.818 62.100 0.323 0.000 0.970 234 T CB 1.690 70.684 68.868 0.211 0.000 0.976 234 T HN 0.658 nan 8.240 nan 0.000 0.441 235 T N 2.964 117.615 114.554 0.161 0.000 2.758 235 T HA 0.547 4.898 4.350 0.001 0.000 0.285 235 T C -0.149 174.520 174.700 -0.052 0.000 0.981 235 T CA -0.440 61.679 62.100 0.033 0.000 0.965 235 T CB 0.704 69.674 68.868 0.170 0.000 0.927 235 T HN 0.335 nan 8.240 nan 0.000 0.448 236 V N 4.175 124.056 119.914 -0.055 0.000 2.581 236 V HA 0.613 4.734 4.120 0.001 0.000 0.303 236 V C -0.252 175.794 176.094 -0.080 0.000 1.041 236 V CA -0.742 61.518 62.300 -0.068 0.000 0.907 236 V CB 2.011 33.807 31.823 -0.044 0.000 0.994 236 V HN 0.625 nan 8.190 nan 0.000 0.442 237 V N 5.408 125.281 119.914 -0.068 0.000 2.483 237 V HA 0.670 4.790 4.120 0.001 0.000 0.297 237 V C -0.160 175.936 176.094 0.005 0.000 1.027 237 V CA -0.538 61.738 62.300 -0.039 0.000 0.855 237 V CB 1.582 33.413 31.823 0.013 0.000 0.995 237 V HN 1.087 nan 8.190 nan 0.000 0.424 238 K N 2.323 122.738 120.400 0.024 0.000 2.454 238 K HA 0.732 5.053 4.320 0.001 0.000 0.279 238 K C 0.565 177.206 176.600 0.067 0.000 1.020 238 K CA -0.365 55.945 56.287 0.038 0.000 0.850 238 K CB 1.274 33.781 32.500 0.011 0.000 1.529 238 K HN 1.167 nan 8.250 nan 0.000 0.390 239 G N 0.796 109.629 108.800 0.055 0.000 2.203 239 G HA2 -0.335 3.626 3.960 0.001 0.000 0.263 239 G HA3 -0.335 3.626 3.960 0.001 0.000 0.263 239 G C 0.078 175.035 174.900 0.095 0.000 1.012 239 G CA 0.782 45.922 45.100 0.065 0.000 0.749 239 G HN 0.965 nan 8.290 nan 0.000 0.512 240 N N -2.120 116.638 118.700 0.096 0.000 2.708 240 N HA -0.194 4.546 4.740 0.001 0.000 0.255 240 N C 0.081 175.686 175.510 0.159 0.000 1.046 240 N CA 1.029 54.138 53.050 0.098 0.000 0.715 240 N CB -1.487 37.037 38.487 0.060 0.000 0.895 240 N HN 1.092 nan 8.380 nan 0.000 0.545 241 F N 1.070 121.036 119.950 0.027 0.000 2.578 241 F HA 0.274 4.802 4.527 0.001 0.000 0.381 241 F C 0.603 176.419 175.800 0.026 0.000 1.069 241 F CA 0.110 58.136 58.000 0.043 0.000 1.231 241 F CB 0.356 39.376 39.000 0.032 0.000 1.086 241 F HN 0.138 nan 8.300 nan 0.000 0.564 242 T N 7.685 122.045 114.554 -0.323 0.000 2.855 242 T HA 0.591 4.941 4.350 0.001 0.000 0.281 242 T C -0.438 173.925 174.700 -0.561 0.000 1.007 242 T CA -0.628 61.258 62.100 -0.357 0.000 1.009 242 T CB 1.244 70.048 68.868 -0.107 0.000 0.983 242 T HN 0.446 nan 8.240 nan 0.000 0.455 243 L N 3.368 124.319 121.223 -0.453 0.000 2.341 243 L HA 0.671 5.012 4.340 0.001 0.000 0.278 243 L C 0.435 177.209 176.870 -0.160 0.000 1.005 243 L CA -0.891 53.681 54.840 -0.446 0.000 0.818 243 L CB 1.921 43.539 42.059 -0.734 0.000 1.259 243 L HN 0.762 nan 8.230 nan 0.000 0.418 244 T N -1.023 113.564 114.554 0.055 0.000 2.907 244 T HA 0.871 5.222 4.350 0.001 0.000 0.292 244 T C 0.240 175.054 174.700 0.191 0.000 1.043 244 T CA 0.019 62.226 62.100 0.178 0.000 1.003 244 T CB 2.306 71.342 68.868 0.279 0.000 1.084 244 T HN 1.035 nan 8.240 nan 0.000 0.483 245 G N 1.621 110.508 108.800 0.146 0.000 2.496 245 G HA2 -0.090 3.871 3.960 0.001 0.000 0.243 245 G HA3 -0.090 3.871 3.960 0.001 0.000 0.243 245 G C -0.971 173.942 174.900 0.022 0.000 1.176 245 G CA -0.237 44.858 45.100 -0.010 0.000 0.940 245 G HN 1.012 nan 8.290 nan 0.000 0.573 246 E N 0.822 120.959 120.200 -0.105 0.000 2.199 246 E HA 0.573 4.924 4.350 0.001 0.000 0.265 246 E C -0.646 175.854 176.600 -0.167 0.000 0.882 246 E CA -0.606 55.768 56.400 -0.043 0.000 0.759 246 E CB 1.528 31.200 29.700 -0.048 0.000 1.148 246 E HN 0.533 nan 8.360 nan 0.000 0.412 247 H N 0.682 119.718 119.070 -0.057 0.000 2.797 247 H HA 0.374 4.930 4.556 0.001 0.000 0.362 247 H C 0.499 175.813 175.328 -0.023 0.000 1.183 247 H CA -0.713 55.306 56.048 -0.049 0.000 1.197 247 H CB 2.316 32.046 29.762 -0.053 0.000 1.835 247 H HN 0.687 nan 8.280 nan 0.000 0.567 248 G N 0.499 109.361 108.800 0.103 0.000 2.680 248 G HA2 0.112 4.072 3.960 0.001 0.000 0.224 248 G HA3 0.112 4.072 3.960 0.001 0.000 0.224 248 G C -0.356 174.587 174.900 0.072 0.000 1.454 248 G CA -0.057 45.077 45.100 0.057 0.000 0.900 248 G HN 0.348 nan 8.290 nan 0.000 0.570 249 K N 0.039 120.479 120.400 0.067 0.000 2.378 249 K HA 0.454 4.774 4.320 0.001 0.000 0.252 249 K C 0.275 176.935 176.600 0.100 0.000 0.931 249 K CA -0.709 55.620 56.287 0.071 0.000 0.794 249 K CB 2.888 35.406 32.500 0.030 0.000 1.181 249 K HN 0.130 nan 8.250 nan 0.000 0.425 250 L N 2.055 123.352 121.223 0.123 0.000 2.023 250 L HA 0.127 4.468 4.340 0.001 0.000 0.205 250 L C -0.229 176.801 176.870 0.266 0.000 1.073 250 L CA 1.525 56.458 54.840 0.155 0.000 0.745 250 L CB 0.110 42.250 42.059 0.135 0.000 0.900 250 L HN 0.738 nan 8.230 nan 0.000 0.435 251 W N -0.428 120.888 121.300 0.026 0.000 3.439 251 W HA 0.510 5.170 4.660 0.000 0.000 0.323 251 W C -1.095 175.423 176.519 -0.002 0.000 1.174 251 W CA -0.864 56.495 57.345 0.023 0.000 1.224 251 W CB 0.750 30.239 29.460 0.048 0.000 1.348 251 W HN -0.054 nan 8.180 nan 0.000 0.498 252 R N 4.410 124.630 120.500 -0.466 0.000 2.518 252 R HA 0.428 4.769 4.340 0.001 0.000 0.287 252 R C -1.404 174.373 176.300 -0.872 0.000 1.135 252 R CA -0.426 55.341 56.100 -0.554 0.000 0.967 252 R CB 1.805 31.924 30.300 -0.301 0.000 1.212 252 R HN 0.311 nan 8.270 nan 0.000 0.422 253 S N 4.037 119.137 115.700 -1.000 0.000 2.516 253 S HA 0.071 4.541 4.470 0.001 0.000 0.282 253 S C 0.278 174.614 174.600 -0.440 0.000 1.286 253 S CA -0.436 57.315 58.200 -0.748 0.000 1.066 253 S CB -0.030 62.846 63.200 -0.540 0.000 0.884 253 S HN 0.752 nan 8.310 nan 0.000 0.491 254 C N 5.695 124.783 119.300 -0.354 0.000 2.419 254 C HA 0.275 4.735 4.460 0.001 0.000 0.398 254 C C 1.831 176.714 174.990 -0.178 0.000 1.498 254 C CA 0.406 59.275 59.018 -0.249 0.000 1.494 254 C CB -1.215 26.409 27.740 -0.193 0.000 2.485 254 C HN 1.059 nan 8.230 nan 0.000 0.608 255 G N 3.474 112.155 108.800 -0.198 0.000 2.551 255 G HA2 0.133 4.093 3.960 0.001 0.000 0.216 255 G HA3 0.133 4.093 3.960 0.001 0.000 0.216 255 G C -0.034 174.837 174.900 -0.049 0.000 1.137 255 G CA 0.846 45.869 45.100 -0.129 0.000 0.798 255 G HN 0.969 nan 8.290 nan 0.000 0.536 256 D N -1.319 119.040 120.400 -0.069 0.000 2.365 256 D HA 0.453 5.093 4.640 0.001 0.000 0.235 256 D C -0.390 175.879 176.300 -0.051 0.000 1.368 256 D CA -0.827 53.150 54.000 -0.039 0.000 1.001 256 D CB 0.278 41.054 40.800 -0.040 0.000 1.364 256 D HN 0.268 nan 8.370 nan 0.000 0.577 257 C N -0.053 119.221 119.300 -0.043 0.000 3.292 257 C HA 0.788 5.249 4.460 0.001 0.000 0.338 257 C C 0.021 174.982 174.990 -0.049 0.000 1.323 257 C CA -1.042 57.945 59.018 -0.053 0.000 1.232 257 C CB 1.113 28.810 27.740 -0.072 0.000 1.517 257 C HN 0.575 nan 8.230 nan 0.000 0.470 258 S N 1.733 117.405 115.700 -0.047 0.000 2.554 258 S HA 0.134 4.605 4.470 0.001 0.000 0.290 258 S C 0.877 175.441 174.600 -0.060 0.000 1.309 258 S CA 0.619 58.793 58.200 -0.044 0.000 1.047 258 S CB -0.163 63.014 63.200 -0.038 0.000 0.828 258 S HN 0.964 nan 8.310 nan 0.000 0.509 259 N N 0.986 119.651 118.700 -0.057 0.000 2.696 259 N HA -0.267 4.474 4.740 0.001 0.000 0.249 259 N C -0.078 175.356 175.510 -0.127 0.000 1.090 259 N CA 0.438 53.442 53.050 -0.077 0.000 0.716 259 N CB -1.133 37.313 38.487 -0.068 0.000 1.020 259 N HN 0.716 nan 8.380 nan 0.000 0.548 260 N N -0.249 118.369 118.700 -0.137 0.000 2.416 260 N HA 0.344 5.084 4.740 0.001 0.000 0.246 260 N C 0.667 175.887 175.510 -0.483 0.000 1.260 260 N CA 0.736 53.642 53.050 -0.239 0.000 0.897 260 N CB 0.600 39.014 38.487 -0.123 0.000 1.110 260 N HN 0.380 nan 8.380 nan 0.000 0.439 261 G N -0.596 107.704 108.800 -0.834 0.000 2.333 261 G HA2 0.463 4.424 3.960 0.001 0.000 0.288 261 G HA3 0.463 4.424 3.960 0.001 0.000 0.288 261 G C -1.128 173.290 174.900 -0.803 0.000 1.286 261 G CA -0.184 44.202 45.100 -1.190 0.000 0.865 261 G HN 0.880 nan 8.290 nan 0.000 0.506 262 G N -1.019 107.504 108.800 -0.462 0.000 2.664 262 G HA2 0.840 4.800 3.960 0.001 0.000 0.303 262 G HA3 0.840 4.800 3.960 0.001 0.000 0.303 262 G C -3.150 171.657 174.900 -0.155 0.000 1.243 262 G CA -0.175 44.775 45.100 -0.249 0.000 0.826 262 G HN 0.756 nan 8.290 nan 0.000 0.498 263 P HA 0.395 nan 4.420 nan 0.000 0.279 263 P C -1.054 175.866 177.300 -0.634 0.000 1.239 263 P CA -0.229 62.612 63.100 -0.432 0.000 0.789 263 P CB 1.397 32.745 31.700 -0.588 0.000 0.933 264 R N 2.694 122.857 120.500 -0.562 0.000 2.343 264 R HA 0.498 4.838 4.340 0.001 0.000 0.320 264 R C -0.504 175.631 176.300 -0.276 0.000 0.956 264 R CA -0.482 55.360 56.100 -0.430 0.000 0.836 264 R CB 0.947 30.965 30.300 -0.470 0.000 1.151 264 R HN 0.453 nan 8.270 nan 0.000 0.450 265 F N 2.699 122.784 119.950 0.226 0.000 2.480 265 F HA 0.478 5.005 4.527 0.001 0.000 0.329 265 F C -0.073 175.689 175.800 -0.063 0.000 1.091 265 F CA -1.272 56.790 58.000 0.103 0.000 0.972 265 F CB 1.528 40.571 39.000 0.072 0.000 1.150 265 F HN 0.200 nan 8.300 nan 0.000 0.467 266 L N 2.085 123.169 121.223 -0.233 0.000 2.406 266 L HA 0.608 4.948 4.340 0.001 0.000 0.272 266 L C -0.903 175.786 176.870 -0.301 0.000 0.980 266 L CA 0.065 54.525 54.840 -0.632 0.000 0.831 266 L CB 1.942 43.041 42.059 -1.599 0.000 1.253 266 L HN 0.559 nan 8.230 nan 0.000 0.406 267 T N 4.796 119.230 114.554 -0.199 0.000 2.864 267 T HA 0.544 4.895 4.350 0.001 0.000 0.310 267 T C -0.854 173.782 174.700 -0.106 0.000 1.040 267 T CA -0.316 61.712 62.100 -0.120 0.000 0.977 267 T CB 1.046 69.866 68.868 -0.079 0.000 0.976 267 T HN 0.305 nan 8.240 nan 0.000 0.459 268 V N 4.032 123.890 119.914 -0.092 0.000 2.370 268 V HA 0.388 4.509 4.120 0.001 0.000 0.283 268 V C 1.366 177.442 176.094 -0.029 0.000 1.023 268 V CA -0.598 61.670 62.300 -0.053 0.000 0.857 268 V CB 1.341 33.138 31.823 -0.043 0.000 0.985 268 V HN 1.036 nan 8.190 nan 0.000 0.443 269 T N -0.781 113.765 114.554 -0.014 0.000 2.990 269 T HA 0.221 4.571 4.350 0.001 0.000 0.249 269 T C 0.512 175.214 174.700 0.004 0.000 1.039 269 T CA 0.471 62.567 62.100 -0.007 0.000 1.036 269 T CB 0.332 69.195 68.868 -0.008 0.000 0.994 269 T HN 0.895 nan 8.240 nan 0.000 0.489 270 S N -0.121 115.590 115.700 0.017 0.000 2.586 270 S HA 0.716 5.187 4.470 0.001 0.000 0.296 270 S C -1.228 173.405 174.600 0.055 0.000 1.120 270 S CA -0.466 57.749 58.200 0.026 0.000 0.927 270 S CB 1.134 64.350 63.200 0.026 0.000 1.114 270 S HN 1.220 nan 8.310 nan 0.000 0.453 271 A N 1.914 124.756 122.820 0.036 0.000 2.594 271 A HA 0.832 5.153 4.320 0.001 0.000 0.296 271 A C -0.692 176.881 177.584 -0.019 0.000 1.056 271 A CA -0.746 51.314 52.037 0.038 0.000 0.693 271 A CB 1.498 20.538 19.000 0.066 0.000 1.278 271 A HN 1.022 nan 8.150 nan 0.000 0.408 272 T N 1.309 115.829 114.554 -0.056 0.000 2.824 272 T HA 0.543 4.894 4.350 0.001 0.000 0.282 272 T C -0.725 173.909 174.700 -0.110 0.000 0.993 272 T CA -0.401 61.661 62.100 -0.063 0.000 0.967 272 T CB 1.435 70.279 68.868 -0.040 0.000 0.960 272 T HN 0.745 nan 8.240 nan 0.000 0.441 273 V N 4.122 123.988 119.914 -0.080 0.000 2.277 273 V HA 0.324 4.445 4.120 0.001 0.000 0.269 273 V C 0.333 176.403 176.094 -0.039 0.000 1.036 273 V CA -0.868 61.376 62.300 -0.094 0.000 0.821 273 V CB 0.372 32.154 31.823 -0.067 0.000 1.052 273 V HN 0.749 nan 8.190 nan 0.000 0.462 274 N N 4.261 122.937 118.700 -0.039 0.000 3.083 274 N HA 0.562 5.303 4.740 0.001 0.000 0.260 274 N C 0.266 175.796 175.510 0.033 0.000 1.163 274 N CA 0.926 53.980 53.050 0.007 0.000 1.060 274 N CB 0.673 39.169 38.487 0.014 0.000 1.345 274 N HN 0.866 nan 8.380 nan 0.000 0.515 275 G N -0.329 108.494 108.800 0.038 0.000 2.404 275 G HA2 0.163 4.124 3.960 0.001 0.000 0.253 275 G HA3 0.163 4.124 3.960 0.001 0.000 0.253 275 G C -1.247 173.688 174.900 0.059 0.000 1.253 275 G CA -0.152 44.985 45.100 0.062 0.000 0.917 275 G HN 0.418 nan 8.290 nan 0.000 0.480 276 T N -1.724 112.873 114.554 0.073 0.000 2.908 276 T HA 0.815 5.166 4.350 0.001 0.000 0.290 276 T C -0.562 174.191 174.700 0.088 0.000 1.034 276 T CA -0.483 61.658 62.100 0.068 0.000 1.010 276 T CB 2.131 71.031 68.868 0.054 0.000 1.068 276 T HN 1.554 nan 8.240 nan 0.000 0.481 277 I N 0.429 121.045 120.570 0.078 0.000 2.842 277 I HA 0.325 4.496 4.170 0.001 0.000 0.297 277 I C -0.618 175.543 176.117 0.074 0.000 1.380 277 I CA -0.836 60.517 61.300 0.088 0.000 1.018 277 I CB 2.299 40.338 38.000 0.065 0.000 1.311 277 I HN 0.669 nan 8.210 nan 0.000 0.439 278 D N 3.037 123.479 120.400 0.069 0.000 2.194 278 D HA 0.034 4.675 4.640 0.001 0.000 0.204 278 D C 0.290 176.632 176.300 0.070 0.000 0.964 278 D CA 1.211 55.246 54.000 0.060 0.000 0.846 278 D CB 0.263 41.091 40.800 0.046 0.000 0.962 278 D HN 0.528 nan 8.370 nan 0.000 0.490 279 S N -0.997 114.749 115.700 0.078 0.000 2.552 279 S HA 0.327 4.798 4.470 0.001 0.000 0.272 279 S C 0.220 174.877 174.600 0.095 0.000 1.150 279 S CA -0.832 57.422 58.200 0.089 0.000 0.849 279 S CB 0.931 64.189 63.200 0.097 0.000 1.113 279 S HN -0.187 nan 8.310 nan 0.000 0.458 280 I N 1.229 121.859 120.570 0.099 0.000 2.405 280 I HA 0.433 4.604 4.170 0.001 0.000 0.236 280 I C 1.368 177.586 176.117 0.169 0.000 1.071 280 I CA 1.062 62.425 61.300 0.105 0.000 1.398 280 I CB -1.271 36.772 38.000 0.071 0.000 1.162 280 I HN 0.937 nan 8.210 nan 0.000 0.432 281 A N 0.011 122.940 122.820 0.182 0.000 2.414 281 A HA 0.742 5.062 4.320 0.001 0.000 0.306 281 A C -0.236 177.541 177.584 0.321 0.000 1.054 281 A CA -0.163 52.068 52.037 0.323 0.000 0.724 281 A CB 1.534 20.682 19.000 0.247 0.000 1.267 281 A HN 0.362 nan 8.150 nan 0.000 0.418 282 G N 0.553 109.579 108.800 0.376 0.000 2.626 282 G HA2 0.654 4.615 3.960 0.001 0.000 0.304 282 G HA3 0.654 4.615 3.960 0.001 0.000 0.304 282 G C -0.620 174.464 174.900 0.306 0.000 1.385 282 G CA -0.117 45.192 45.100 0.348 0.000 0.957 282 G HN 1.781 nan 8.290 nan 0.000 0.504 283 V N -0.101 120.058 119.914 0.407 0.000 2.715 283 V HA 0.610 4.731 4.120 0.001 0.000 0.310 283 V C -0.646 175.621 176.094 0.289 0.000 1.054 283 V CA -1.622 60.866 62.300 0.313 0.000 0.928 283 V CB 2.171 34.169 31.823 0.293 0.000 1.007 283 V HN 0.496 nan 8.190 nan 0.000 0.437 284 N N 2.918 121.731 118.700 0.188 0.000 2.521 284 N HA 0.287 5.027 4.740 0.001 0.000 0.236 284 N C 0.961 176.539 175.510 0.114 0.000 1.067 284 N CA -0.084 53.066 53.050 0.166 0.000 0.939 284 N CB 1.171 39.785 38.487 0.212 0.000 1.201 284 N HN 0.822 nan 8.380 nan 0.000 0.511 285 R N 2.499 123.068 120.500 0.115 0.000 2.119 285 R HA -0.203 4.138 4.340 0.001 0.000 0.246 285 R C 1.329 177.629 176.300 0.000 0.000 1.146 285 R CA 1.780 57.913 56.100 0.056 0.000 0.962 285 R CB 0.108 30.427 30.300 0.033 0.000 0.863 285 R HN 0.550 nan 8.270 nan 0.000 0.442 286 N N -0.770 117.883 118.700 -0.078 0.000 2.494 286 N HA -0.169 4.571 4.740 0.001 0.000 0.182 286 N C 0.618 176.044 175.510 -0.140 0.000 1.076 286 N CA 1.096 54.049 53.050 -0.161 0.000 0.908 286 N CB -0.213 38.107 38.487 -0.279 0.000 0.967 286 N HN 0.456 nan 8.380 nan 0.000 0.449 287 Y N -0.218 120.088 120.300 0.010 0.000 2.458 287 Y HA 0.310 4.861 4.550 0.002 0.000 0.256 287 Y C 1.436 177.312 175.900 -0.040 0.000 1.159 287 Y CA -0.280 57.806 58.100 -0.023 0.000 1.261 287 Y CB 0.548 38.977 38.460 -0.051 0.000 1.119 287 Y HN 0.193 nan 8.280 nan 0.000 0.524 288 G N 0.823 109.693 108.800 0.117 0.000 2.143 288 G HA2 -0.259 3.701 3.960 0.001 0.000 0.248 288 G HA3 -0.259 3.701 3.960 0.001 0.000 0.248 288 G C -0.550 174.368 174.900 0.030 0.000 0.991 288 G CA 0.037 45.189 45.100 0.087 0.000 0.689 288 G HN 0.255 nan 8.290 nan 0.000 0.522 289 D N -0.370 120.042 120.400 0.021 0.000 2.414 289 D HA 0.471 5.112 4.640 0.001 0.000 0.242 289 D C 0.373 176.765 176.300 0.154 0.000 1.129 289 D CA 0.277 54.268 54.000 -0.015 0.000 0.885 289 D CB 1.833 42.696 40.800 0.104 0.000 1.198 289 D HN 0.200 nan 8.370 nan 0.000 0.437 290 V N 1.068 121.154 119.914 0.286 0.000 2.569 290 V HA 0.543 4.664 4.120 0.001 0.000 0.301 290 V C -0.348 175.876 176.094 0.218 0.000 1.044 290 V CA -0.992 61.494 62.300 0.310 0.000 0.874 290 V CB 1.812 33.863 31.823 0.381 0.000 1.002 290 V HN 0.668 nan 8.190 nan 0.000 0.424 291 A N 3.194 126.071 122.820 0.096 0.000 2.280 291 A HA 0.705 5.026 4.320 0.001 0.000 0.320 291 A C 0.237 177.810 177.584 -0.019 0.000 1.366 291 A CA -0.337 51.680 52.037 -0.035 0.000 0.938 291 A CB 0.266 19.250 19.000 -0.027 0.000 1.157 291 A HN 0.717 nan 8.150 nan 0.000 0.536 292 T N 3.895 118.424 114.554 -0.042 0.000 2.753 292 T HA 0.553 4.904 4.350 0.001 0.000 0.297 292 T C -0.179 174.497 174.700 -0.041 0.000 0.981 292 T CA 0.240 62.325 62.100 -0.026 0.000 0.956 292 T CB -0.123 68.725 68.868 -0.033 0.000 0.936 292 T HN 0.466 nan 8.240 nan 0.000 0.463 293 I N 2.995 123.556 120.570 -0.015 0.000 2.545 293 I HA 0.659 4.830 4.170 0.001 0.000 0.292 293 I C 0.068 176.192 176.117 0.011 0.000 1.040 293 I CA -0.608 60.685 61.300 -0.012 0.000 1.068 293 I CB 2.120 40.115 38.000 -0.007 0.000 1.251 293 I HN 0.738 nan 8.210 nan 0.000 0.424 294 S N 2.202 117.902 115.700 0.000 0.000 2.615 294 S HA 0.664 5.134 4.470 0.001 0.000 0.268 294 S C 0.123 174.718 174.600 -0.008 0.000 1.146 294 S CA -0.269 57.932 58.200 0.002 0.000 0.818 294 S CB 1.352 64.553 63.200 0.002 0.000 1.111 294 S HN 1.447 nan 8.310 nan 0.000 0.465 295 G N -0.302 108.490 108.800 -0.012 0.000 2.249 295 G HA2 -0.178 3.782 3.960 0.001 0.000 0.273 295 G HA3 -0.178 3.782 3.960 0.001 0.000 0.273 295 G C -0.426 174.463 174.900 -0.019 0.000 1.036 295 G CA 0.482 45.574 45.100 -0.013 0.000 0.824 295 G HN 1.324 nan 8.290 nan 0.000 0.504 296 L N 0.418 121.619 121.223 -0.036 0.000 2.265 296 L HA 0.716 5.056 4.340 0.001 0.000 0.289 296 L C -0.248 176.572 176.870 -0.084 0.000 1.033 296 L CA -1.016 53.793 54.840 -0.051 0.000 0.814 296 L CB 0.960 42.986 42.059 -0.055 0.000 1.203 296 L HN 0.000 nan 8.230 nan 0.000 0.423 297 K N 6.693 127.056 120.400 -0.061 0.000 2.244 297 K HA 0.601 4.922 4.320 0.001 0.000 0.260 297 K C -1.079 175.496 176.600 -0.040 0.000 0.951 297 K CA -0.311 55.942 56.287 -0.056 0.000 0.826 297 K CB 2.089 34.574 32.500 -0.026 0.000 1.108 297 K HN 0.586 nan 8.250 nan 0.000 0.433 298 I N 1.695 122.255 120.570 -0.016 0.000 2.533 298 I HA 0.218 4.389 4.170 0.001 0.000 0.290 298 I C 0.137 176.317 176.117 0.105 0.000 1.056 298 I CA -1.000 60.329 61.300 0.049 0.000 1.057 298 I CB 2.291 40.354 38.000 0.104 0.000 1.240 298 I HN 0.338 nan 8.210 nan 0.000 0.423 299 K N 6.016 126.461 120.400 0.076 0.000 2.491 299 K HA -0.028 4.293 4.320 0.001 0.000 0.279 299 K C 0.314 176.972 176.600 0.098 0.000 1.026 299 K CA 0.450 56.782 56.287 0.074 0.000 1.070 299 K CB 0.194 32.726 32.500 0.054 0.000 0.887 299 K HN 0.664 nan 8.250 nan 0.000 0.481 300 N N 2.084 120.837 118.700 0.088 0.000 2.708 300 N HA -0.296 4.445 4.740 0.001 0.000 0.249 300 N C -0.907 174.656 175.510 0.087 0.000 1.097 300 N CA 0.906 54.000 53.050 0.073 0.000 0.710 300 N CB -1.729 36.785 38.487 0.044 0.000 1.032 300 N HN 0.568 nan 8.380 nan 0.000 0.551 301 Y N 1.351 121.669 120.300 0.029 0.000 2.811 301 Y HA 0.069 4.621 4.550 0.002 0.000 0.334 301 Y C 0.475 176.399 175.900 0.041 0.000 1.247 301 Y CA 0.599 58.723 58.100 0.040 0.000 1.526 301 Y CB 0.516 39.003 38.460 0.045 0.000 1.284 301 Y HN -0.068 nan 8.280 nan 0.000 0.586 302 K N 5.094 124.912 120.400 -0.970 0.000 2.502 302 K HA 0.154 4.475 4.320 0.001 0.000 0.257 302 K C -1.269 174.748 176.600 -0.973 0.000 0.938 302 K CA -1.070 54.781 56.287 -0.727 0.000 0.819 302 K CB 1.869 34.189 32.500 -0.300 0.000 1.333 302 K HN 0.800 nan 8.250 nan 0.000 0.434 303 E N 0.069 119.965 120.200 -0.506 0.000 2.415 303 E HA 0.197 4.547 4.350 0.001 0.000 0.263 303 E C 0.778 177.369 176.600 -0.014 0.000 0.995 303 E CA 1.378 57.710 56.400 -0.113 0.000 0.915 303 E CB 0.087 29.831 29.700 0.074 0.000 0.951 303 E HN 0.737 nan 8.360 nan 0.000 0.449 304 G N 4.392 113.266 108.800 0.124 0.000 2.179 304 G HA2 -0.357 3.604 3.960 0.001 0.000 0.260 304 G HA3 -0.357 3.604 3.960 0.001 0.000 0.260 304 G C 0.349 175.272 174.900 0.038 0.000 0.977 304 G CA 0.666 45.819 45.100 0.089 0.000 0.641 304 G HN 0.554 nan 8.290 nan 0.000 0.533 305 K N 1.222 121.608 120.400 -0.023 0.000 2.687 305 K HA 0.458 4.779 4.320 0.001 0.000 0.197 305 K C -2.678 173.931 176.600 0.015 0.000 1.049 305 K CA -1.749 54.525 56.287 -0.021 0.000 1.030 305 K CB 2.187 34.649 32.500 -0.063 0.000 1.261 305 K HN 0.213 nan 8.250 nan 0.000 0.565 306 P HA 0.395 nan 4.420 nan 0.000 0.283 306 P C -2.889 174.513 177.300 0.169 0.000 1.278 306 P CA -2.099 61.077 63.100 0.126 0.000 0.834 306 P CB 1.048 32.820 31.700 0.121 0.000 1.150 307 P HA 0.038 nan 4.420 nan 0.000 0.271 307 P C 0.761 178.092 177.300 0.052 0.000 1.216 307 P CA -0.037 63.104 63.100 0.068 0.000 0.776 307 P CB 0.985 32.699 31.700 0.023 0.000 0.881 308 V N 2.123 122.015 119.914 -0.037 0.000 2.374 308 V HA -0.009 4.112 4.120 0.001 0.000 0.241 308 V C 1.188 177.227 176.094 -0.093 0.000 1.034 308 V CA 1.349 63.619 62.300 -0.051 0.000 1.037 308 V CB 0.094 31.884 31.823 -0.055 0.000 0.682 308 V HN 0.672 nan 8.190 nan 0.000 0.463 309 c N 1.373 119.827 118.600 -0.244 0.000 2.381 309 c HA 0.558 5.128 4.570 0.001 0.000 0.328 309 c C -0.490 173.506 174.090 -0.158 0.000 1.190 309 c CA -0.741 55.504 56.329 -0.140 0.000 1.369 309 c CB -0.250 42.170 42.510 -0.150 0.000 2.029 309 c HN 0.577 nan 8.230 nan 0.000 0.448 310 E N 3.381 123.577 120.200 -0.006 0.000 2.195 310 E HA 0.398 4.748 4.350 0.001 0.000 0.271 310 E C -0.805 175.741 176.600 -0.090 0.000 0.923 310 E CA -0.438 55.904 56.400 -0.097 0.000 0.790 310 E CB 2.017 31.675 29.700 -0.070 0.000 1.155 310 E HN 0.658 nan 8.360 nan 0.000 0.402 311 E N 1.967 122.000 120.200 -0.278 0.000 2.231 311 E HA 0.485 4.835 4.350 0.001 0.000 0.277 311 E C -0.982 175.380 176.600 -0.396 0.000 0.999 311 E CA -0.344 55.992 56.400 -0.105 0.000 0.827 311 E CB 1.160 30.871 29.700 0.017 0.000 1.101 311 E HN 0.254 nan 8.360 nan 0.000 0.393 312 F N 0.490 120.544 119.950 0.173 0.000 2.664 312 F HA 0.363 4.891 4.527 0.002 0.000 0.317 312 F C -0.115 175.735 175.800 0.083 0.000 1.108 312 F CA -1.102 56.906 58.000 0.014 0.000 0.957 312 F CB 1.564 40.529 39.000 -0.057 0.000 1.365 312 F HN 0.118 nan 8.300 nan 0.000 0.475 313 K N 1.083 121.566 120.400 0.138 0.000 2.316 313 K HA 0.601 4.921 4.320 0.001 0.000 0.267 313 K C -0.173 176.412 176.600 -0.025 0.000 1.025 313 K CA -0.325 56.002 56.287 0.066 0.000 0.896 313 K CB 0.987 33.511 32.500 0.039 0.000 1.124 313 K HN 0.841 nan 8.250 nan 0.000 0.451 314 G N 1.968 110.681 108.800 -0.145 0.000 2.507 314 G HA2 0.493 4.453 3.960 0.001 0.000 0.271 314 G HA3 0.493 4.453 3.960 0.001 0.000 0.271 314 G C -0.620 174.236 174.900 -0.074 0.000 1.189 314 G CA -0.499 44.568 45.100 -0.055 0.000 0.859 314 G HN 0.534 nan 8.290 nan 0.000 0.542 315 V N -1.636 118.350 119.914 0.119 0.000 3.087 315 V HA 0.707 4.827 4.120 0.001 0.000 0.306 315 V C -0.336 175.846 176.094 0.147 0.000 1.187 315 V CA -1.123 61.249 62.300 0.119 0.000 0.999 315 V CB 1.446 33.288 31.823 0.033 0.000 1.049 315 V HN 0.606 nan 8.190 nan 0.000 0.431 316 V N 2.489 122.477 119.914 0.124 0.000 2.583 316 V HA 0.297 4.418 4.120 0.001 0.000 0.287 316 V C 0.765 176.873 176.094 0.024 0.000 1.051 316 V CA -0.390 61.944 62.300 0.057 0.000 1.010 316 V CB 1.321 33.171 31.823 0.045 0.000 0.988 316 V HN 1.048 nan 8.190 nan 0.000 0.478 317 K N 3.618 124.019 120.400 0.001 0.000 2.473 317 K HA 0.137 4.457 4.320 0.001 0.000 0.277 317 K C 1.085 177.683 176.600 -0.004 0.000 1.052 317 K CA 1.129 57.411 56.287 -0.007 0.000 1.114 317 K CB -0.351 32.138 32.500 -0.018 0.000 0.869 317 K HN 1.154 nan 8.250 nan 0.000 0.481 318 G N 3.353 112.150 108.800 -0.004 0.000 2.141 318 G HA2 -0.200 3.761 3.960 0.001 0.000 0.242 318 G HA3 -0.200 3.761 3.960 0.001 0.000 0.242 318 G C -0.139 174.763 174.900 0.002 0.000 0.982 318 G CA 0.081 45.180 45.100 -0.002 0.000 0.662 318 G HN 0.631 nan 8.290 nan 0.000 0.527 319 Q N -0.117 119.688 119.800 0.008 0.000 2.506 319 Q HA 0.523 4.864 4.340 0.001 0.000 0.380 319 Q C 0.767 176.774 176.000 0.011 0.000 0.867 319 Q CA 0.451 56.262 55.803 0.013 0.000 1.093 319 Q CB 0.750 29.502 28.738 0.024 0.000 1.388 319 Q HN 1.849 nan 8.270 nan 0.000 0.400 320 G N 0.957 109.759 108.800 0.003 0.000 2.498 320 G HA2 -0.113 3.848 3.960 0.001 0.000 0.651 320 G HA3 -0.113 3.848 3.960 0.001 0.000 0.651 320 G C -0.815 174.081 174.900 -0.007 0.000 1.284 320 G CA -0.452 44.647 45.100 -0.002 0.000 0.950 320 G HN 0.375 nan 8.290 nan 0.000 0.511 321 S N -1.057 114.635 115.700 -0.013 0.000 2.536 321 S HA 0.833 5.304 4.470 0.001 0.000 0.298 321 S C 0.365 174.948 174.600 -0.028 0.000 1.083 321 S CA 0.298 58.486 58.200 -0.020 0.000 0.995 321 S CB 1.662 64.849 63.200 -0.021 0.000 1.058 321 S HN 2.124 nan 8.310 nan 0.000 0.488 322 T N -0.205 114.330 114.554 -0.031 0.000 2.802 322 T HA 0.431 4.781 4.350 0.001 0.000 0.305 322 T C -0.427 174.236 174.700 -0.061 0.000 1.053 322 T CA -0.486 61.594 62.100 -0.035 0.000 1.058 322 T CB 0.041 68.892 68.868 -0.027 0.000 0.988 322 T HN 0.747 nan 8.240 nan 0.000 0.539 323 E N 0.490 120.626 120.200 -0.107 0.000 2.275 323 E HA 0.335 4.685 4.350 0.001 0.000 0.270 323 E C -1.000 175.343 176.600 -0.427 0.000 0.882 323 E CA -0.943 55.291 56.400 -0.278 0.000 0.758 323 E CB 2.284 31.744 29.700 -0.399 0.000 1.195 323 E HN 0.556 nan 8.360 nan 0.000 0.419 324 K N 2.174 122.341 120.400 -0.389 0.000 2.213 324 K HA 0.301 4.621 4.320 0.001 0.000 0.270 324 K C -0.322 175.917 176.600 -0.601 0.000 1.002 324 K CA -0.249 55.762 56.287 -0.459 0.000 0.868 324 K CB 1.007 33.412 32.500 -0.158 0.000 1.093 324 K HN 0.578 nan 8.250 nan 0.000 0.454 325 Y N 0.854 120.924 120.300 -0.383 0.000 2.444 325 Y HA 0.160 4.709 4.550 -0.000 0.000 0.249 325 Y C 1.159 176.908 175.900 -0.251 0.000 1.134 325 Y CA -0.011 57.936 58.100 -0.256 0.000 1.261 325 Y CB 1.171 39.499 38.460 -0.220 0.000 1.143 325 Y HN 0.988 nan 8.280 nan 0.000 0.523 326 G N 1.435 110.093 108.800 -0.235 0.000 2.728 326 G HA2 -0.270 3.691 3.960 0.001 0.000 0.294 326 G HA3 -0.270 3.691 3.960 0.001 0.000 0.294 326 G C -0.763 174.025 174.900 -0.186 0.000 1.342 326 G CA -0.648 44.350 45.100 -0.171 0.000 0.866 326 G HN 0.251 nan 8.290 nan 0.000 0.534 327 E N 0.000 120.110 120.200 -0.150 0.000 2.344 327 E HA 0.509 4.859 4.350 0.001 0.000 0.270 327 E C -0.040 176.385 176.600 -0.290 0.000 1.021 327 E CA 0.085 56.340 56.400 -0.241 0.000 0.887 327 E CB 0.343 29.911 29.700 -0.221 0.000 0.997 327 E HN 0.431 nan 8.360 nan 0.000 0.429 328 K N 3.376 123.526 120.400 -0.417 0.000 2.375 328 K HA 0.492 4.813 4.320 0.001 0.000 0.249 328 K C -1.779 174.547 176.600 -0.456 0.000 0.942 328 K CA -0.387 55.715 56.287 -0.308 0.000 0.806 328 K CB 1.160 33.577 32.500 -0.139 0.000 1.227 328 K HN 0.400 nan 8.250 nan 0.000 0.430 329 W N 1.662 122.973 121.300 0.019 0.000 2.883 329 W HA 0.306 4.965 4.660 -0.001 0.000 0.335 329 W C -0.480 176.046 176.519 0.012 0.000 1.083 329 W CA -0.614 56.743 57.345 0.021 0.000 1.233 329 W CB 1.315 30.789 29.460 0.024 0.000 1.412 329 W HN 0.591 nan 8.180 nan 0.000 0.490 330 D N 1.229 121.779 120.400 0.249 0.000 2.708 330 D HA -0.171 4.470 4.640 0.001 0.000 0.236 330 D C 0.417 176.770 176.300 0.088 0.000 1.146 330 D CA 1.637 55.721 54.000 0.141 0.000 0.662 330 D CB -1.247 39.627 40.800 0.123 0.000 1.059 330 D HN 0.464 nan 8.370 nan 0.000 0.428 331 T N -5.038 109.557 114.554 0.069 0.000 2.876 331 T HA 0.433 4.784 4.350 0.001 0.000 0.277 331 T C 1.578 176.299 174.700 0.035 0.000 0.997 331 T CA -0.106 62.016 62.100 0.037 0.000 0.966 331 T CB 1.508 70.383 68.868 0.013 0.000 1.312 331 T HN -0.142 nan 8.240 nan 0.000 0.598 332 T N 1.021 115.590 114.554 0.025 0.000 2.777 332 T HA -0.048 4.303 4.350 0.001 0.000 0.266 332 T C 1.602 176.337 174.700 0.058 0.000 1.040 332 T CA 1.795 63.917 62.100 0.037 0.000 1.141 332 T CB -0.538 68.347 68.868 0.028 0.000 0.868 332 T HN 0.686 nan 8.240 nan 0.000 0.444 333 N N -0.697 118.036 118.700 0.054 0.000 2.356 333 N HA 0.130 4.871 4.740 0.001 0.000 0.178 333 N C -0.164 175.393 175.510 0.078 0.000 1.075 333 N CA 0.131 53.231 53.050 0.084 0.000 0.889 333 N CB 0.419 38.956 38.487 0.083 0.000 0.999 333 N HN 0.226 nan 8.380 nan 0.000 0.464 334 c N 2.087 120.714 118.600 0.046 0.000 2.787 334 c HA 0.288 4.858 4.570 0.001 0.000 0.265 334 c C 0.053 174.168 174.090 0.042 0.000 1.190 334 c CA -1.160 55.184 56.329 0.025 0.000 1.616 334 c CB -0.593 41.898 42.510 -0.031 0.000 1.732 334 c HN 0.164 nan 8.230 nan 0.000 0.433 335 K N 1.775 122.204 120.400 0.048 0.000 2.449 335 K HA 0.205 4.526 4.320 0.001 0.000 0.237 335 K C -0.259 176.379 176.600 0.063 0.000 1.265 335 K CA 0.288 56.606 56.287 0.052 0.000 1.193 335 K CB 0.206 32.727 32.500 0.035 0.000 1.515 335 K HN 0.450 nan 8.250 nan 0.000 0.259 336 V N 0.314 120.293 119.914 0.108 0.000 2.686 336 V HA 0.326 4.447 4.120 0.001 0.000 0.306 336 V C -0.733 175.547 176.094 0.311 0.000 1.065 336 V CA -0.538 61.863 62.300 0.168 0.000 0.894 336 V CB 2.238 34.147 31.823 0.143 0.000 1.004 336 V HN 0.441 nan 8.190 nan 0.000 0.424 337 S N 5.446 121.286 115.700 0.233 0.000 2.651 337 S HA 0.513 4.984 4.470 0.001 0.000 0.291 337 S C 0.908 175.568 174.600 0.100 0.000 1.141 337 S CA -0.805 57.495 58.200 0.166 0.000 1.027 337 S CB 1.760 64.992 63.200 0.053 0.000 1.043 337 S HN 0.815 nan 8.310 nan 0.000 0.530 338 R N 1.085 121.450 120.500 -0.224 0.000 2.193 338 R HA -0.076 4.264 4.340 0.001 0.000 0.229 338 R C 2.071 178.265 176.300 -0.177 0.000 1.110 338 R CA 1.345 57.165 56.100 -0.467 0.000 0.988 338 R CB -0.329 29.567 30.300 -0.673 0.000 0.871 338 R HN 0.734 nan 8.270 nan 0.000 0.458 339 S N -0.686 114.954 115.700 -0.100 0.000 2.522 339 S HA -0.003 4.467 4.470 0.001 0.000 0.227 339 S C 1.848 176.426 174.600 -0.036 0.000 0.986 339 S CA 0.609 58.773 58.200 -0.061 0.000 0.929 339 S CB 0.316 63.489 63.200 -0.045 0.000 0.769 339 S HN 0.392 nan 8.310 nan 0.000 0.529 340 G N 0.349 109.144 108.800 -0.007 0.000 2.813 340 G HA2 0.343 4.304 3.960 0.001 0.000 0.209 340 G HA3 0.343 4.304 3.960 0.001 0.000 0.209 340 G C 0.111 174.995 174.900 -0.028 0.000 1.150 340 G CA 0.456 45.558 45.100 0.003 0.000 0.785 340 G HN 0.506 nan 8.290 nan 0.000 0.535 341 V N 0.190 120.059 119.914 -0.075 0.000 2.841 341 V HA 0.781 4.902 4.120 0.001 0.000 0.310 341 V C -0.897 175.006 176.094 -0.318 0.000 1.090 341 V CA 0.100 62.272 62.300 -0.212 0.000 0.930 341 V CB 2.333 33.991 31.823 -0.274 0.000 1.014 341 V HN 0.534 nan 8.190 nan 0.000 0.425 342 S N 4.294 119.789 115.700 -0.341 0.000 2.661 342 S HA 0.498 4.968 4.470 0.001 0.000 0.268 342 S C -1.009 173.557 174.600 -0.056 0.000 1.162 342 S CA -0.922 57.169 58.200 -0.181 0.000 0.817 342 S CB 1.456 64.629 63.200 -0.044 0.000 1.141 342 S HN 1.006 nan 8.310 nan 0.000 0.477 343 K N 0.730 121.205 120.400 0.125 0.000 2.412 343 K HA 0.303 4.624 4.320 0.001 0.000 0.281 343 K C 0.002 176.643 176.600 0.069 0.000 1.027 343 K CA -0.631 55.747 56.287 0.151 0.000 0.989 343 K CB 0.254 32.844 32.500 0.151 0.000 0.935 343 K HN 0.551 nan 8.250 nan 0.000 0.475 344 L N 0.000 121.260 121.223 0.062 0.000 2.949 344 L HA 0.000 4.341 4.340 0.001 0.000 0.249 344 L CA 0.000 54.861 54.840 0.035 0.000 0.813 344 L CB 0.000 42.078 42.059 0.031 0.000 0.961 344 L HN 0.000 nan 8.230 nan 0.000 0.502