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 2f6q_1_C DATA FIRST_RESID 108 DATA SEQUENCE GFETLVVTSE DGITKIXFNR PKKKNAINTE XYHEIXRALK AASKDDSIIT DATA SEQUENCE VLTGNGDYYS SGNDLTXXXX XXXXXVEEKA KNNAVLLREF VGCFIDFPKP DATA SEQUENCE LIAVVNGPAV GISVTLLGLF DAVYASDRAT FHTPFSHLGQ SPEGCSSYTF DATA SEQUENCE PKIXSPAKAT EXLIFGKKLT AGEACAQGLV TEVFPDSTFQ KEVWTRLKAF DATA SEQUENCE AKLPPNALRI SKEVIRKRER EKLHAVNAEE CNVLQGRWLS DECTNAVVNF 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 108 G HA2 0.000 nan 3.960 nan 0.000 0.244 108 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 108 G C 0.000 174.536 174.900 -0.606 0.000 0.946 108 G CA 0.000 44.895 45.100 -0.341 0.000 0.502 109 F N -0.206 119.769 119.950 0.041 0.000 2.569 109 F HA 0.663 5.190 4.527 0.000 0.000 0.312 109 F C 1.043 176.871 175.800 0.046 0.000 1.109 109 F CA 0.116 58.147 58.000 0.052 0.000 0.919 109 F CB 2.058 41.096 39.000 0.064 0.000 1.211 109 F HN 0.763 nan 8.300 nan 0.000 0.446 110 E N -0.417 119.921 120.200 0.230 0.000 2.140 110 E HA -0.012 4.338 4.350 0.000 0.000 0.191 110 E C 1.527 178.209 176.600 0.137 0.000 0.973 110 E CA 1.419 57.904 56.400 0.143 0.000 0.829 110 E CB -0.438 29.322 29.700 0.101 0.000 0.781 110 E HN 0.670 nan 8.360 nan 0.000 0.466 111 T N -2.582 112.068 114.554 0.160 0.000 3.054 111 T HA 0.505 4.855 4.350 0.000 0.000 0.255 111 T C 0.481 175.247 174.700 0.111 0.000 1.035 111 T CA -0.291 61.876 62.100 0.111 0.000 0.941 111 T CB -0.180 68.737 68.868 0.082 0.000 1.026 111 T HN 0.187 nan 8.240 nan 0.000 0.533 112 L N 0.970 122.264 121.223 0.117 0.000 2.354 112 L HA 0.743 5.083 4.340 0.000 0.000 0.264 112 L C -1.144 175.763 176.870 0.061 0.000 1.008 112 L CA -1.546 53.312 54.840 0.030 0.000 0.819 112 L CB 2.757 44.684 42.059 -0.219 0.000 1.339 112 L HN -0.155 nan 8.230 nan 0.000 0.420 113 V N 2.675 122.602 119.914 0.021 0.000 2.350 113 V HA 0.387 4.507 4.120 0.000 0.000 0.285 113 V C -0.291 175.803 176.094 -0.001 0.000 1.014 113 V CA -0.556 61.771 62.300 0.045 0.000 0.831 113 V CB 1.873 33.721 31.823 0.041 0.000 1.000 113 V HN 0.396 nan 8.190 nan 0.000 0.433 114 V N 4.856 124.797 119.914 0.045 0.000 2.417 114 V HA 0.741 4.861 4.120 0.000 0.000 0.291 114 V C 0.239 176.372 176.094 0.066 0.000 1.024 114 V CA -0.266 62.047 62.300 0.021 0.000 0.861 114 V CB 2.017 33.849 31.823 0.015 0.000 0.985 114 V HN 1.004 nan 8.190 nan 0.000 0.436 115 T N 0.899 115.470 114.554 0.029 0.000 2.903 115 T HA 0.783 5.133 4.350 0.000 0.000 0.299 115 T C -0.658 174.052 174.700 0.017 0.000 1.093 115 T CA -0.811 61.300 62.100 0.018 0.000 1.002 115 T CB 2.040 70.896 68.868 -0.020 0.000 1.127 115 T HN 0.552 nan 8.240 nan 0.000 0.488 116 S N -0.058 115.651 115.700 0.015 0.000 2.546 116 S HA 0.789 5.259 4.470 0.000 0.000 0.272 116 S C -1.346 173.256 174.600 0.004 0.000 1.140 116 S CA 0.297 58.508 58.200 0.019 0.000 0.920 116 S CB 1.068 64.293 63.200 0.042 0.000 1.083 116 S HN 1.491 nan 8.310 nan 0.000 0.476 117 E N 0.205 120.404 120.200 -0.001 0.000 2.472 117 E HA 0.458 4.808 4.350 0.000 0.000 0.290 117 E C -0.143 176.455 176.600 -0.004 0.000 1.059 117 E CA 0.350 56.744 56.400 -0.010 0.000 0.861 117 E CB -0.037 29.642 29.700 -0.035 0.000 1.213 117 E HN 1.905 nan 8.360 nan 0.000 0.425 118 D N -0.678 119.724 120.400 0.003 0.000 2.772 118 D HA 0.296 4.936 4.640 0.000 0.000 0.233 118 D C 2.041 178.359 176.300 0.031 0.000 1.143 118 D CA 2.186 56.192 54.000 0.010 0.000 0.700 118 D CB -2.025 38.773 40.800 -0.003 0.000 1.076 118 D HN 2.455 nan 8.370 nan 0.000 0.430 119 G N -2.823 106.000 108.800 0.038 0.000 2.155 119 G HA2 0.110 4.070 3.960 0.000 0.000 0.257 119 G HA3 0.110 4.070 3.960 0.000 0.000 0.257 119 G C 0.516 175.465 174.900 0.082 0.000 0.983 119 G CA 0.681 45.816 45.100 0.057 0.000 0.676 119 G HN 1.927 nan 8.290 nan 0.000 0.528 120 I N 0.507 121.123 120.570 0.076 0.000 2.466 120 I HA 0.634 4.805 4.170 0.000 0.000 0.289 120 I C 0.333 176.500 176.117 0.083 0.000 1.026 120 I CA -0.643 60.721 61.300 0.107 0.000 1.078 120 I CB 1.556 39.632 38.000 0.127 0.000 1.249 120 I HN 0.180 nan 8.210 nan 0.000 0.429 121 T N 5.098 119.715 114.554 0.106 0.000 2.767 121 T HA 0.396 4.746 4.350 0.000 0.000 0.284 121 T C -0.215 174.540 174.700 0.091 0.000 0.973 121 T CA -0.539 61.611 62.100 0.084 0.000 0.996 121 T CB 0.776 69.702 68.868 0.095 0.000 0.927 121 T HN 0.651 nan 8.240 nan 0.000 0.456 122 K N 4.795 125.229 120.400 0.056 0.000 2.358 122 K HA 0.586 4.906 4.320 0.000 0.000 0.260 122 K C -0.841 175.765 176.600 0.009 0.000 0.956 122 K CA -0.557 55.770 56.287 0.066 0.000 0.834 122 K CB 0.725 33.243 32.500 0.030 0.000 1.102 122 K HN 0.532 nan 8.250 nan 0.000 0.431 126 N N 1.338 120.141 118.700 0.172 0.000 2.679 126 N HA 0.352 5.092 4.740 0.000 0.000 0.302 126 N C -0.943 174.612 175.510 0.075 0.000 1.941 126 N CA -0.255 52.856 53.050 0.102 0.000 0.875 126 N CB 0.429 38.966 38.487 0.084 0.000 1.278 126 N HN 0.598 nan 8.380 nan 0.000 0.490 127 R N 0.692 121.230 120.500 0.063 0.000 2.886 127 R HA 0.262 4.602 4.340 0.000 0.000 0.306 127 R C -1.787 174.523 176.300 0.017 0.000 1.300 127 R CA -1.279 54.836 56.100 0.026 0.000 1.441 127 R CB 1.006 31.304 30.300 -0.003 0.000 1.328 127 R HN 0.255 nan 8.270 nan 0.000 0.629 128 P HA -0.199 nan 4.420 nan 0.000 0.218 128 P C 0.608 177.904 177.300 -0.006 0.000 1.148 128 P CA 1.134 64.252 63.100 0.029 0.000 0.822 128 P CB 0.339 32.065 31.700 0.044 0.000 0.784 129 K N 0.117 120.511 120.400 -0.010 0.000 2.211 129 K HA -0.060 4.260 4.320 0.000 0.000 0.203 129 K C 1.421 177.988 176.600 -0.055 0.000 1.050 129 K CA 0.944 57.215 56.287 -0.027 0.000 0.945 129 K CB -0.106 32.385 32.500 -0.016 0.000 0.732 129 K HN 0.255 nan 8.250 nan 0.000 0.451 130 K N 1.028 121.392 120.400 -0.060 0.000 2.437 130 K HA 0.086 4.406 4.320 0.000 0.000 0.205 130 K C -0.244 176.274 176.600 -0.136 0.000 1.026 130 K CA -0.171 56.064 56.287 -0.086 0.000 1.153 130 K CB 0.665 33.128 32.500 -0.062 0.000 0.863 130 K HN -0.035 nan 8.250 nan 0.000 0.502 131 K N 1.269 121.568 120.400 -0.168 0.000 3.071 131 K HA -0.189 4.131 4.320 0.000 0.000 0.265 131 K C -0.562 175.986 176.600 -0.088 0.000 1.060 131 K CA 0.357 56.493 56.287 -0.251 0.000 0.767 131 K CB -2.063 30.036 32.500 -0.668 0.000 1.241 131 K HN 0.378 nan 8.250 nan 0.000 0.486 132 N N -2.206 116.470 118.700 -0.040 0.000 2.716 132 N HA -0.221 4.519 4.740 0.000 0.000 0.250 132 N C 0.142 175.568 175.510 -0.141 0.000 1.033 132 N CA 1.296 54.320 53.050 -0.042 0.000 0.727 132 N CB -1.198 37.325 38.487 0.059 0.000 0.950 132 N HN 0.655 nan 8.380 nan 0.000 0.541 133 A N 0.215 122.961 122.820 -0.122 0.000 2.477 133 A HA 0.387 4.707 4.320 0.000 0.000 0.246 133 A C 0.847 178.313 177.584 -0.197 0.000 1.078 133 A CA -0.109 51.847 52.037 -0.134 0.000 0.770 133 A CB 0.180 19.129 19.000 -0.085 0.000 1.011 133 A HN 0.345 nan 8.150 nan 0.000 0.494 134 I N 3.851 124.259 120.570 -0.270 0.000 2.294 134 I HA 0.125 4.295 4.170 0.000 0.000 0.295 134 I C 0.373 176.311 176.117 -0.298 0.000 1.098 134 I CA -0.470 60.560 61.300 -0.450 0.000 1.277 134 I CB -0.045 37.483 38.000 -0.785 0.000 1.434 134 I HN 0.785 nan 8.210 nan 0.000 0.498 135 N N 3.205 121.796 118.700 -0.181 0.000 2.448 135 N HA 0.235 4.975 4.740 0.000 0.000 0.274 135 N C 0.802 176.363 175.510 0.085 0.000 1.239 135 N CA -0.718 52.319 53.050 -0.021 0.000 0.982 135 N CB 0.090 38.572 38.487 -0.007 0.000 1.199 135 N HN 0.331 nan 8.380 nan 0.000 0.576 136 T N -1.200 113.445 114.554 0.153 0.000 2.699 136 T HA -0.119 4.231 4.350 0.000 0.000 0.268 136 T C 1.100 175.972 174.700 0.285 0.000 1.036 136 T CA 2.283 64.516 62.100 0.221 0.000 1.147 136 T CB -0.912 68.052 68.868 0.159 0.000 0.862 136 T HN 0.804 nan 8.240 nan 0.000 0.446 140 H N 0.857 120.100 119.070 0.287 0.000 2.353 140 H HA -0.087 4.469 4.556 0.000 0.000 0.300 140 H C 1.627 177.114 175.328 0.264 0.000 1.090 140 H CA 2.063 58.263 56.048 0.253 0.000 1.327 140 H CB 0.157 30.028 29.762 0.181 0.000 1.383 140 H HN 0.402 nan 8.280 nan 0.000 0.508 141 E N 0.558 120.978 120.200 0.365 0.000 2.072 141 E HA -0.077 4.273 4.350 0.000 0.000 0.191 141 E C 0.838 177.564 176.600 0.210 0.000 0.985 141 E CA 0.282 56.900 56.400 0.364 0.000 0.801 141 E CB 0.099 30.008 29.700 0.347 0.000 0.750 141 E HN 0.363 nan 8.360 nan 0.000 0.452 145 A N 1.521 124.454 122.820 0.190 0.000 1.902 145 A HA 0.163 4.483 4.320 0.000 0.000 0.217 145 A C 2.121 179.726 177.584 0.035 0.000 1.181 145 A CA 1.784 53.853 52.037 0.054 0.000 0.623 145 A CB -0.617 18.219 19.000 -0.274 0.000 0.818 145 A HN 0.436 nan 8.150 nan 0.000 0.443 146 L N -0.711 120.490 121.223 -0.036 0.000 2.093 146 L HA -0.188 4.152 4.340 0.000 0.000 0.208 146 L C 3.231 180.192 176.870 0.153 0.000 1.085 146 L CA 1.626 56.432 54.840 -0.058 0.000 0.755 146 L CB -0.656 41.216 42.059 -0.311 0.000 0.904 146 L HN 0.540 nan 8.230 nan 0.000 0.435 147 K N 0.406 120.874 120.400 0.113 0.000 2.057 147 K HA -0.112 4.209 4.320 0.000 0.000 0.207 147 K C 2.196 178.868 176.600 0.119 0.000 1.049 147 K CA 1.569 57.927 56.287 0.118 0.000 0.931 147 K CB -1.250 31.314 32.500 0.106 0.000 0.714 147 K HN 0.430 nan 8.250 nan 0.000 0.440 148 A N 1.029 123.931 122.820 0.136 0.000 1.858 148 A HA 0.236 4.556 4.320 0.000 0.000 0.216 148 A C 2.814 180.473 177.584 0.125 0.000 1.190 148 A CA 2.297 54.411 52.037 0.128 0.000 0.617 148 A CB -0.973 18.125 19.000 0.164 0.000 0.827 148 A HN 0.984 nan 8.150 nan 0.000 0.443 149 A N 0.335 123.254 122.820 0.165 0.000 1.940 149 A HA -0.113 4.208 4.320 0.000 0.000 0.219 149 A C 2.466 180.157 177.584 0.179 0.000 1.176 149 A CA 2.372 54.532 52.037 0.204 0.000 0.631 149 A CB -1.018 18.143 19.000 0.269 0.000 0.814 149 A HN 1.106 nan 8.150 nan 0.000 0.446 150 S N -1.025 114.765 115.700 0.150 0.000 2.442 150 S HA 0.000 4.471 4.470 0.000 0.000 0.236 150 S C 1.609 176.155 174.600 -0.091 0.000 1.007 150 S CA 1.731 59.847 58.200 -0.140 0.000 0.965 150 S CB -0.335 62.772 63.200 -0.155 0.000 0.773 150 S HN 0.795 nan 8.310 nan 0.000 0.504 151 K N 0.917 121.312 120.400 -0.007 0.000 2.402 151 K HA 0.279 4.599 4.320 0.000 0.000 0.204 151 K C 0.237 176.845 176.600 0.014 0.000 1.056 151 K CA 0.429 56.713 56.287 -0.004 0.000 1.069 151 K CB -0.435 32.071 32.500 0.011 0.000 0.888 151 K HN 0.791 nan 8.250 nan 0.000 0.546 152 D N -0.986 119.434 120.400 0.032 0.000 2.478 152 D HA 0.272 4.912 4.640 0.000 0.000 0.269 152 D C 0.687 177.005 176.300 0.030 0.000 1.232 152 D CA 0.379 54.403 54.000 0.040 0.000 1.059 152 D CB 0.395 41.233 40.800 0.062 0.000 1.104 152 D HN 0.088 nan 8.370 nan 0.000 0.566 153 D N -1.462 118.958 120.400 0.033 0.000 2.340 153 D HA 0.123 4.763 4.640 0.000 0.000 0.220 153 D C 0.926 177.247 176.300 0.036 0.000 1.039 153 D CA 0.464 54.480 54.000 0.027 0.000 0.866 153 D CB -0.364 40.451 40.800 0.024 0.000 0.913 153 D HN 0.529 nan 8.370 nan 0.000 0.523 154 S N -1.088 114.642 115.700 0.050 0.000 2.592 154 S HA 0.480 4.950 4.470 0.000 0.000 0.271 154 S C 0.965 175.604 174.600 0.066 0.000 1.326 154 S CA -0.504 57.736 58.200 0.066 0.000 1.024 154 S CB 1.472 64.727 63.200 0.091 0.000 0.921 154 S HN 0.292 nan 8.310 nan 0.000 0.527 155 I N 0.783 121.400 120.570 0.078 0.000 2.731 155 I HA 0.320 4.490 4.170 0.000 0.000 0.260 155 I C 0.314 176.496 176.117 0.108 0.000 1.138 155 I CA 0.613 61.958 61.300 0.076 0.000 1.461 155 I CB 0.031 38.079 38.000 0.079 0.000 1.128 155 I HN 0.543 nan 8.210 nan 0.000 0.438 156 I N -0.284 120.373 120.570 0.146 0.000 2.647 156 I HA 0.290 4.460 4.170 0.000 0.000 0.295 156 I C -0.768 175.473 176.117 0.208 0.000 1.078 156 I CA -0.366 61.049 61.300 0.191 0.000 1.048 156 I CB 2.416 40.549 38.000 0.222 0.000 1.239 156 I HN -0.164 nan 8.210 nan 0.000 0.421 157 T N 4.722 119.417 114.554 0.234 0.000 2.829 157 T HA 0.565 4.915 4.350 0.000 0.000 0.280 157 T C -0.552 174.248 174.700 0.168 0.000 0.999 157 T CA -0.476 61.730 62.100 0.177 0.000 0.983 157 T CB 2.026 70.976 68.868 0.137 0.000 0.968 157 T HN 0.157 nan 8.240 nan 0.000 0.446 158 V N 4.046 124.070 119.914 0.182 0.000 2.555 158 V HA 0.532 4.652 4.120 0.000 0.000 0.302 158 V C -0.856 175.346 176.094 0.181 0.000 1.038 158 V CA -0.854 61.589 62.300 0.237 0.000 0.887 158 V CB 1.746 33.768 31.823 0.332 0.000 0.991 158 V HN 0.621 nan 8.190 nan 0.000 0.434 159 L N 3.905 125.276 121.223 0.246 0.000 2.322 159 L HA 0.829 5.169 4.340 0.000 0.000 0.281 159 L C 0.109 177.039 176.870 0.100 0.000 1.014 159 L CA 0.587 55.499 54.840 0.120 0.000 0.815 159 L CB 1.896 44.161 42.059 0.342 0.000 1.247 159 L HN 0.824 nan 8.230 nan 0.000 0.421 160 T N 1.166 115.589 114.554 -0.218 0.000 2.762 160 T HA 0.793 5.143 4.350 0.000 0.000 0.301 160 T C -0.799 173.658 174.700 -0.404 0.000 1.299 160 T CA -0.300 61.768 62.100 -0.054 0.000 1.005 160 T CB 1.583 70.553 68.868 0.171 0.000 1.377 160 T HN 0.700 nan 8.240 nan 0.000 0.504 161 G N 1.511 110.299 108.800 -0.020 0.000 2.432 161 G HA2 0.494 4.454 3.960 0.000 0.000 0.331 161 G HA3 0.494 4.454 3.960 0.000 0.000 0.331 161 G C -0.841 174.131 174.900 0.120 0.000 1.170 161 G CA -0.519 44.609 45.100 0.047 0.000 0.943 161 G HN 0.631 nan 8.290 nan 0.000 0.483 162 N N 0.620 119.393 118.700 0.122 0.000 2.422 162 N HA 0.509 5.249 4.740 0.000 0.000 0.264 162 N C 0.981 176.568 175.510 0.128 0.000 1.063 162 N CA 1.097 54.215 53.050 0.114 0.000 0.959 162 N CB 0.908 39.450 38.487 0.092 0.000 1.087 162 N HN 1.262 nan 8.380 nan 0.000 0.483 163 G N 4.019 112.895 108.800 0.127 0.000 2.603 163 G HA2 -0.293 3.667 3.960 0.000 0.000 0.245 163 G HA3 -0.293 3.667 3.960 0.000 0.000 0.245 163 G C 0.434 175.417 174.900 0.139 0.000 1.195 163 G CA 0.289 45.459 45.100 0.118 0.000 0.953 163 G HN 0.545 nan 8.290 nan 0.000 0.566 164 D N -1.015 119.483 120.400 0.164 0.000 2.120 164 D HA 0.083 4.723 4.640 0.000 0.000 0.202 164 D C 0.322 176.784 176.300 0.270 0.000 0.972 164 D CA 1.006 55.131 54.000 0.208 0.000 0.837 164 D CB 0.157 41.109 40.800 0.254 0.000 0.989 164 D HN 0.228 nan 8.370 nan 0.000 0.469 165 Y N -0.696 119.636 120.300 0.053 0.000 2.496 165 Y HA 0.136 4.686 4.550 0.000 0.000 0.331 165 Y C 0.862 176.850 175.900 0.147 0.000 1.140 165 Y CA -1.019 57.121 58.100 0.067 0.000 1.166 165 Y CB 0.912 39.402 38.460 0.050 0.000 1.249 165 Y HN -0.136 nan 8.280 nan 0.000 0.479 166 Y N 0.774 121.144 120.300 0.117 0.000 2.153 166 Y HA 0.116 4.666 4.550 0.000 0.000 0.289 166 Y C 0.631 176.726 175.900 0.324 0.000 1.119 166 Y CA 1.562 59.775 58.100 0.189 0.000 1.116 166 Y CB 0.271 38.771 38.460 0.067 0.000 1.004 166 Y HN 0.429 nan 8.280 nan 0.000 0.501 167 S N -1.349 114.532 115.700 0.303 0.000 2.560 167 S HA 0.263 4.733 4.470 0.000 0.000 0.283 167 S C 0.065 174.794 174.600 0.216 0.000 1.141 167 S CA -0.204 58.064 58.200 0.113 0.000 0.902 167 S CB 0.698 63.785 63.200 -0.189 0.000 1.104 167 S HN 0.392 nan 8.310 nan 0.000 0.454 168 S N 2.513 118.308 115.700 0.159 0.000 2.603 168 S HA 0.517 4.987 4.470 0.000 0.000 0.220 168 S C 1.302 175.939 174.600 0.061 0.000 0.967 168 S CA 0.585 58.881 58.200 0.161 0.000 0.920 168 S CB -0.784 62.433 63.200 0.028 0.000 0.773 168 S HN 2.116 nan 8.310 nan 0.000 0.529 169 G N 1.913 110.715 108.800 0.003 0.000 2.568 169 G HA2 -0.259 3.702 3.960 0.000 0.000 0.222 169 G HA3 -0.259 3.702 3.960 0.000 0.000 0.222 169 G C -0.468 174.411 174.900 -0.034 0.000 1.321 169 G CA -0.406 44.689 45.100 -0.009 0.000 0.893 169 G HN 0.686 nan 8.290 nan 0.000 0.569 170 N N 0.943 119.662 118.700 0.032 0.000 2.357 170 N HA 0.264 5.004 4.740 0.000 0.000 0.257 170 N C -0.103 175.420 175.510 0.021 0.000 1.250 170 N CA 0.771 53.857 53.050 0.060 0.000 0.862 170 N CB 0.607 39.169 38.487 0.125 0.000 1.066 170 N HN 0.686 nan 8.380 nan 0.000 0.468 171 D N 3.210 123.611 120.400 0.002 0.000 2.339 171 D HA 0.093 4.733 4.640 0.000 0.000 0.256 171 D C -0.223 176.081 176.300 0.006 0.000 1.214 171 D CA -0.207 53.789 54.000 -0.008 0.000 0.877 171 D CB 0.207 40.991 40.800 -0.027 0.000 1.111 171 D HN 0.508 nan 8.370 nan 0.000 0.478 172 L N 4.353 125.593 121.223 0.027 0.000 2.652 172 L HA 0.215 4.555 4.340 0.000 0.000 0.284 172 L C 1.564 178.439 176.870 0.009 0.000 1.204 172 L CA 0.301 55.163 54.840 0.036 0.000 1.105 172 L CB -1.712 40.406 42.059 0.099 0.000 1.393 172 L HN 0.703 nan 8.230 nan 0.000 0.452 184 E N 0.791 121.008 120.200 0.027 0.000 2.150 184 E HA -0.182 4.168 4.350 0.000 0.000 0.193 184 E C 1.765 178.390 176.600 0.041 0.000 0.985 184 E CA 2.238 58.662 56.400 0.040 0.000 0.814 184 E CB -0.576 29.142 29.700 0.031 0.000 0.752 184 E HN 0.905 nan 8.360 nan 0.000 0.466 185 E N 0.732 120.948 120.200 0.027 0.000 2.208 185 E HA -0.062 4.288 4.350 0.000 0.000 0.193 185 E C 1.963 178.576 176.600 0.023 0.000 0.988 185 E CA 1.426 57.840 56.400 0.025 0.000 0.828 185 E CB -0.535 29.174 29.700 0.016 0.000 0.763 185 E HN 0.633 nan 8.360 nan 0.000 0.478 186 K N -0.252 120.155 120.400 0.011 0.000 2.062 186 K HA 0.123 4.444 4.320 0.000 0.000 0.205 186 K C 2.460 179.056 176.600 -0.006 0.000 1.051 186 K CA 1.078 57.355 56.287 -0.015 0.000 0.941 186 K CB -0.254 32.219 32.500 -0.044 0.000 0.719 186 K HN 0.288 nan 8.250 nan 0.000 0.440 187 A N 1.574 124.428 122.820 0.057 0.000 1.930 187 A HA -0.168 4.152 4.320 0.000 0.000 0.217 187 A C 2.038 179.771 177.584 0.248 0.000 1.175 187 A CA 1.667 53.834 52.037 0.216 0.000 0.627 187 A CB -0.470 18.701 19.000 0.284 0.000 0.815 187 A HN 0.402 nan 8.150 nan 0.000 0.443 188 K N -0.183 120.295 120.400 0.131 0.000 2.002 188 K HA -0.210 4.110 4.320 0.000 0.000 0.209 188 K C 1.704 178.358 176.600 0.091 0.000 1.048 188 K CA 1.771 58.116 56.287 0.096 0.000 0.930 188 K CB -0.241 32.292 32.500 0.056 0.000 0.714 188 K HN 0.427 nan 8.250 nan 0.000 0.438 189 N N 1.205 119.942 118.700 0.062 0.000 2.084 189 N HA -0.140 4.600 4.740 0.000 0.000 0.190 189 N C 1.474 177.005 175.510 0.036 0.000 1.030 189 N CA 1.404 54.479 53.050 0.043 0.000 0.849 189 N CB -0.700 37.801 38.487 0.023 0.000 1.012 189 N HN 0.263 nan 8.380 nan 0.000 0.423 190 N N 0.909 119.620 118.700 0.019 0.000 2.166 190 N HA -0.020 4.720 4.740 0.000 0.000 0.186 190 N C 1.585 177.191 175.510 0.162 0.000 1.019 190 N CA 1.107 54.132 53.050 -0.042 0.000 0.856 190 N CB -0.389 37.910 38.487 -0.313 0.000 0.993 190 N HN 0.268 nan 8.380 nan 0.000 0.426 191 A N 0.275 123.303 122.820 0.346 0.000 1.898 191 A HA -0.054 4.266 4.320 0.000 0.000 0.216 191 A C 2.389 180.028 177.584 0.093 0.000 1.181 191 A CA 1.142 53.317 52.037 0.230 0.000 0.620 191 A CB -0.748 18.324 19.000 0.120 0.000 0.819 191 A HN 0.088 nan 8.150 nan 0.000 0.442 192 V N -0.090 119.869 119.914 0.076 0.000 2.261 192 V HA -0.247 3.873 4.120 0.000 0.000 0.246 192 V C 2.488 178.614 176.094 0.053 0.000 1.047 192 V CA 2.005 64.338 62.300 0.056 0.000 1.015 192 V CB -0.884 30.970 31.823 0.052 0.000 0.642 192 V HN 0.596 nan 8.190 nan 0.000 0.446 193 L N -0.077 121.159 121.223 0.023 0.000 2.013 193 L HA -0.196 4.144 4.340 0.000 0.000 0.212 193 L C 2.236 179.089 176.870 -0.028 0.000 1.073 193 L CA 2.159 56.977 54.840 -0.035 0.000 0.753 193 L CB -0.874 41.089 42.059 -0.161 0.000 0.890 193 L HN 0.327 nan 8.230 nan 0.000 0.432 194 L N -0.384 120.811 121.223 -0.046 0.000 2.083 194 L HA -0.191 4.149 4.340 0.000 0.000 0.209 194 L C 2.719 179.681 176.870 0.153 0.000 1.083 194 L CA 1.898 56.745 54.840 0.011 0.000 0.752 194 L CB -0.776 41.306 42.059 0.039 0.000 0.899 194 L HN 0.373 nan 8.230 nan 0.000 0.433 195 R N -0.860 119.707 120.500 0.110 0.000 2.066 195 R HA -0.140 4.201 4.340 0.000 0.000 0.232 195 R C 2.182 178.581 176.300 0.165 0.000 1.131 195 R CA 1.530 57.700 56.100 0.117 0.000 0.955 195 R CB -0.116 30.227 30.300 0.071 0.000 0.851 195 R HN 0.404 nan 8.270 nan 0.000 0.432 196 E N 0.141 120.437 120.200 0.160 0.000 2.085 196 E HA -0.216 4.134 4.350 0.000 0.000 0.194 196 E C 1.527 178.283 176.600 0.259 0.000 0.994 196 E CA 1.388 57.896 56.400 0.179 0.000 0.801 196 E CB -0.677 29.113 29.700 0.151 0.000 0.743 196 E HN 0.480 nan 8.360 nan 0.000 0.453 197 F N 1.139 121.173 119.950 0.140 0.000 2.043 197 F HA -0.258 4.269 4.527 0.000 0.000 0.297 197 F C 2.342 178.349 175.800 0.346 0.000 1.121 197 F CA 1.739 59.882 58.000 0.238 0.000 1.199 197 F CB -0.638 38.502 39.000 0.234 0.000 0.968 197 F HN -0.002 nan 8.300 nan 0.000 0.478 198 V N 0.397 120.516 119.914 0.340 0.000 2.343 198 V HA -0.248 3.872 4.120 0.000 0.000 0.247 198 V C 2.774 178.997 176.094 0.215 0.000 1.051 198 V CA 1.863 64.294 62.300 0.217 0.000 1.036 198 V CB -1.759 30.168 31.823 0.173 0.000 0.654 198 V HN 0.579 nan 8.190 nan 0.000 0.451 199 G N -0.973 107.963 108.800 0.226 0.000 2.469 199 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 199 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 199 G C 1.696 176.730 174.900 0.224 0.000 1.136 199 G CA 1.391 46.658 45.100 0.279 0.000 0.759 199 G HN 0.554 nan 8.290 nan 0.000 0.562 200 C N -0.104 119.281 119.300 0.141 0.000 2.425 200 C HA 0.030 4.490 4.460 0.000 0.000 0.277 200 C C 2.507 177.463 174.990 -0.057 0.000 1.280 200 C CA 0.427 59.455 59.018 0.016 0.000 1.744 200 C CB -1.259 26.405 27.740 -0.127 0.000 1.989 200 C HN 0.438 nan 8.230 nan 0.000 0.491 201 F N 0.763 120.659 119.950 -0.090 0.000 2.206 201 F HA 0.040 4.567 4.527 0.000 0.000 0.298 201 F C 2.204 177.982 175.800 -0.036 0.000 1.090 201 F CA 1.118 59.046 58.000 -0.119 0.000 1.323 201 F CB -0.487 38.408 39.000 -0.174 0.000 1.028 201 F HN 0.138 nan 8.300 nan 0.000 0.492 202 I N -0.074 120.585 120.570 0.149 0.000 2.226 202 I HA -0.262 3.908 4.170 0.000 0.000 0.245 202 I C 1.370 177.509 176.117 0.036 0.000 1.100 202 I CA 1.359 62.662 61.300 0.005 0.000 1.374 202 I CB -0.350 37.484 38.000 -0.276 0.000 1.057 202 I HN 0.036 nan 8.210 nan 0.000 0.413 203 D N 0.171 120.638 120.400 0.111 0.000 2.340 203 D HA 0.018 4.659 4.640 0.000 0.000 0.220 203 D C 0.375 176.722 176.300 0.078 0.000 1.039 203 D CA 0.101 54.172 54.000 0.119 0.000 0.866 203 D CB -0.034 40.862 40.800 0.159 0.000 0.913 203 D HN 0.061 nan 8.370 nan 0.000 0.523 204 F N 3.171 123.085 119.950 -0.060 0.000 2.571 204 F HA 0.074 4.601 4.527 0.000 0.000 0.384 204 F C -1.220 174.543 175.800 -0.062 0.000 1.058 204 F CA -1.789 56.151 58.000 -0.100 0.000 1.200 204 F CB 1.049 39.935 39.000 -0.190 0.000 1.077 204 F HN -0.104 nan 8.300 nan 0.000 0.558 205 P HA -0.032 nan 4.420 nan 0.000 0.231 205 P C -0.625 176.468 177.300 -0.345 0.000 1.168 205 P CA 0.986 63.844 63.100 -0.403 0.000 0.779 205 P CB 0.327 31.817 31.700 -0.350 0.000 0.844 206 K N -0.011 120.082 120.400 -0.510 0.000 2.238 206 K HA 0.506 4.826 4.320 0.000 0.000 0.239 206 K C -2.705 173.952 176.600 0.095 0.000 0.987 206 K CA -2.851 53.337 56.287 -0.165 0.000 0.857 206 K CB 0.426 32.845 32.500 -0.136 0.000 1.154 206 K HN -0.243 nan 8.250 nan 0.000 0.439 207 P HA -0.068 nan 4.420 nan 0.000 0.262 207 P C -1.256 176.188 177.300 0.240 0.000 1.182 207 P CA 0.081 63.272 63.100 0.152 0.000 0.761 207 P CB 0.349 32.114 31.700 0.109 0.000 0.795 208 L N 5.678 127.013 121.223 0.188 0.000 2.349 208 L HA 0.524 4.864 4.340 0.000 0.000 0.278 208 L C -1.059 175.946 176.870 0.226 0.000 0.996 208 L CA -0.236 54.658 54.840 0.089 0.000 0.825 208 L CB 0.893 42.829 42.059 -0.205 0.000 1.243 208 L HN 0.248 nan 8.230 nan 0.000 0.412 209 I N 4.408 125.179 120.570 0.336 0.000 2.465 209 I HA 0.660 4.831 4.170 0.000 0.000 0.291 209 I C -0.169 176.252 176.117 0.507 0.000 1.014 209 I CA -0.857 60.697 61.300 0.423 0.000 1.093 209 I CB 2.069 40.283 38.000 0.356 0.000 1.267 209 I HN 0.733 nan 8.210 nan 0.000 0.431 210 A N 6.093 129.138 122.820 0.374 0.000 2.301 210 A HA 0.706 5.026 4.320 0.000 0.000 0.312 210 A C -0.579 177.089 177.584 0.141 0.000 1.182 210 A CA -0.425 51.691 52.037 0.132 0.000 0.826 210 A CB 1.057 19.798 19.000 -0.431 0.000 1.134 210 A HN 0.463 nan 8.150 nan 0.000 0.501 211 V N 4.086 124.121 119.914 0.202 0.000 2.284 211 V HA 0.216 4.336 4.120 0.000 0.000 0.274 211 V C -0.371 175.896 176.094 0.289 0.000 1.023 211 V CA -0.387 62.065 62.300 0.254 0.000 0.808 211 V CB 1.192 33.061 31.823 0.078 0.000 1.035 211 V HN 0.606 nan 8.190 nan 0.000 0.445 212 V N 6.292 126.289 119.914 0.138 0.000 2.304 212 V HA 0.191 4.311 4.120 0.000 0.000 0.262 212 V C 1.359 177.350 176.094 -0.172 0.000 1.061 212 V CA -0.426 61.754 62.300 -0.200 0.000 0.872 212 V CB 0.758 32.326 31.823 -0.425 0.000 1.077 212 V HN 0.972 nan 8.190 nan 0.000 0.480 213 N N 3.621 122.331 118.700 0.017 0.000 2.467 213 N HA 0.134 4.874 4.740 0.000 0.000 0.184 213 N C 0.554 175.968 175.510 -0.161 0.000 1.106 213 N CA 0.808 53.815 53.050 -0.071 0.000 0.892 213 N CB 1.391 39.993 38.487 0.192 0.000 0.969 213 N HN 0.654 nan 8.380 nan 0.000 0.454 214 G N -0.109 108.590 108.800 -0.168 0.000 2.428 214 G HA2 0.311 4.271 3.960 0.000 0.000 0.304 214 G HA3 0.311 4.271 3.960 0.000 0.000 0.304 214 G C -3.285 171.397 174.900 -0.364 0.000 1.303 214 G CA -0.919 44.039 45.100 -0.236 0.000 0.825 214 G HN -0.145 nan 8.290 nan 0.000 0.484 215 P HA 0.354 nan 4.420 nan 0.000 0.264 215 P C -0.358 176.689 177.300 -0.421 0.000 1.173 215 P CA 0.750 63.448 63.100 -0.670 0.000 0.761 215 P CB 0.863 31.876 31.700 -1.145 0.000 0.794 216 A N 2.843 125.442 122.820 -0.368 0.000 2.374 216 A HA 0.676 4.996 4.320 0.000 0.000 0.305 216 A C -1.155 176.406 177.584 -0.038 0.000 1.053 216 A CA -0.497 51.467 52.037 -0.122 0.000 0.726 216 A CB 1.263 20.078 19.000 -0.308 0.000 1.229 216 A HN 0.293 nan 8.150 nan 0.000 0.431 217 V N 1.613 121.566 119.914 0.065 0.000 2.841 217 V HA 0.825 4.945 4.120 0.000 0.000 0.310 217 V C 0.929 177.024 176.094 0.000 0.000 1.090 217 V CA 0.429 62.742 62.300 0.021 0.000 0.930 217 V CB 1.078 32.932 31.823 0.051 0.000 1.014 217 V HN 2.445 nan 8.190 nan 0.000 0.425 218 G N 3.010 111.736 108.800 -0.123 0.000 2.531 218 G HA2 -0.260 3.700 3.960 0.000 0.000 0.274 218 G HA3 -0.260 3.700 3.960 0.000 0.000 0.274 218 G C 0.640 175.632 174.900 0.153 0.000 1.159 218 G CA 0.779 45.840 45.100 -0.066 0.000 0.969 218 G HN 1.136 nan 8.290 nan 0.000 0.554 219 I N 2.121 122.833 120.570 0.237 0.000 2.361 219 I HA -0.073 4.097 4.170 0.000 0.000 0.251 219 I C 3.067 179.307 176.117 0.205 0.000 1.133 219 I CA 2.805 64.257 61.300 0.255 0.000 1.413 219 I CB -0.524 37.641 38.000 0.274 0.000 1.073 219 I HN 1.001 nan 8.210 nan 0.000 0.424 220 S N -0.778 115.024 115.700 0.170 0.000 2.419 220 S HA -0.142 4.328 4.470 0.000 0.000 0.235 220 S C 1.874 176.633 174.600 0.264 0.000 1.019 220 S CA 1.488 59.827 58.200 0.230 0.000 0.982 220 S CB -1.176 62.160 63.200 0.226 0.000 0.789 220 S HN 0.307 nan 8.310 nan 0.000 0.490 221 V N 2.664 122.712 119.914 0.224 0.000 2.379 221 V HA -0.093 4.027 4.120 0.000 0.000 0.243 221 V C 3.170 179.461 176.094 0.329 0.000 1.035 221 V CA 1.829 64.295 62.300 0.277 0.000 1.035 221 V CB -1.538 30.450 31.823 0.275 0.000 0.673 221 V HN 0.819 nan 8.190 nan 0.000 0.457 222 T N -0.692 114.003 114.554 0.235 0.000 2.788 222 T HA -0.165 4.186 4.350 0.000 0.000 0.268 222 T C 1.884 176.711 174.700 0.212 0.000 1.044 222 T CA 1.449 63.622 62.100 0.122 0.000 1.139 222 T CB -0.617 68.255 68.868 0.007 0.000 0.867 222 T HN 0.346 nan 8.240 nan 0.000 0.454 223 L N 0.422 121.736 121.223 0.152 0.000 2.261 223 L HA 0.040 4.380 4.340 0.000 0.000 0.216 223 L C 2.591 179.649 176.870 0.313 0.000 1.114 223 L CA 0.811 55.717 54.840 0.109 0.000 0.777 223 L CB -0.720 41.268 42.059 -0.119 0.000 0.910 223 L HN 0.293 nan 8.230 nan 0.000 0.440 224 L N -0.317 121.033 121.223 0.213 0.000 2.349 224 L HA -0.149 4.191 4.340 0.000 0.000 0.220 224 L C 2.459 179.451 176.870 0.204 0.000 1.130 224 L CA 1.001 55.891 54.840 0.083 0.000 0.791 224 L CB -0.894 41.123 42.059 -0.071 0.000 0.918 224 L HN 0.333 nan 8.230 nan 0.000 0.444 225 G N -0.381 108.587 108.800 0.281 0.000 2.534 225 G HA2 -0.072 3.889 3.960 0.000 0.000 0.217 225 G HA3 -0.072 3.889 3.960 0.000 0.000 0.217 225 G C 1.443 176.470 174.900 0.212 0.000 1.128 225 G CA 0.083 45.311 45.100 0.212 0.000 0.784 225 G HN 0.314 nan 8.290 nan 0.000 0.542 226 L N -0.546 120.845 121.223 0.281 0.000 2.607 226 L HA 0.393 4.734 4.340 0.000 0.000 0.228 226 L C 0.307 177.311 176.870 0.222 0.000 1.123 226 L CA -0.481 54.492 54.840 0.223 0.000 0.890 226 L CB 0.036 42.206 42.059 0.185 0.000 1.103 226 L HN 0.037 nan 8.230 nan 0.000 0.468 227 F N 0.401 120.417 119.950 0.109 0.000 2.370 227 F HA 0.073 4.600 4.527 0.000 0.000 0.324 227 F C 1.535 177.371 175.800 0.060 0.000 1.116 227 F CA -0.310 57.756 58.000 0.110 0.000 1.123 227 F CB 0.952 40.010 39.000 0.097 0.000 1.238 227 F HN -0.055 nan 8.300 nan 0.000 0.536 228 D N 1.011 121.541 120.400 0.216 0.000 2.240 228 D HA 0.161 4.802 4.640 0.000 0.000 0.206 228 D C 0.208 176.552 176.300 0.073 0.000 0.963 228 D CA 0.757 54.827 54.000 0.115 0.000 0.863 228 D CB 0.380 41.234 40.800 0.091 0.000 0.973 228 D HN 0.396 nan 8.370 nan 0.000 0.501 229 A N 0.104 122.984 122.820 0.100 0.000 2.606 229 A HA 0.576 4.896 4.320 0.000 0.000 0.293 229 A C -1.453 176.060 177.584 -0.118 0.000 1.082 229 A CA -0.526 51.467 52.037 -0.073 0.000 0.685 229 A CB 2.094 21.041 19.000 -0.088 0.000 1.284 229 A HN -0.103 nan 8.150 nan 0.000 0.408 230 V N 1.565 121.249 119.914 -0.383 0.000 2.567 230 V HA 0.443 4.563 4.120 0.000 0.000 0.298 230 V C -1.724 174.098 176.094 -0.454 0.000 1.047 230 V CA -0.352 61.761 62.300 -0.312 0.000 0.880 230 V CB 1.125 32.793 31.823 -0.258 0.000 1.009 230 V HN 0.764 nan 8.190 nan 0.000 0.429 231 Y N 2.515 122.860 120.300 0.075 0.000 2.377 231 Y HA 0.844 5.394 4.550 0.000 0.000 0.339 231 Y C 0.403 176.459 175.900 0.261 0.000 1.011 231 Y CA -0.625 57.575 58.100 0.166 0.000 1.093 231 Y CB 2.232 40.849 38.460 0.262 0.000 1.201 231 Y HN 0.747 nan 8.280 nan 0.000 0.455 232 A N 1.504 124.537 122.820 0.356 0.000 2.414 232 A HA 0.639 4.959 4.320 0.000 0.000 0.306 232 A C -0.533 176.943 177.584 -0.182 0.000 1.054 232 A CA -0.817 51.266 52.037 0.077 0.000 0.724 232 A CB 1.489 20.547 19.000 0.097 0.000 1.267 232 A HN 0.609 nan 8.150 nan 0.000 0.418 233 S N 0.073 115.280 115.700 -0.823 0.000 2.585 233 S HA 0.238 4.708 4.470 0.000 0.000 0.273 233 S C 1.339 175.774 174.600 -0.276 0.000 1.339 233 S CA 0.418 58.169 58.200 -0.748 0.000 1.028 233 S CB 0.414 63.049 63.200 -0.941 0.000 0.906 233 S HN 1.223 nan 8.310 nan 0.000 0.528 234 D N 2.370 122.688 120.400 -0.136 0.000 2.311 234 D HA -0.173 4.467 4.640 0.000 0.000 0.212 234 D C 1.477 177.717 176.300 -0.099 0.000 0.972 234 D CA 1.211 55.163 54.000 -0.079 0.000 0.887 234 D CB -0.605 40.177 40.800 -0.030 0.000 0.915 234 D HN 0.864 nan 8.370 nan 0.000 0.497 235 R N -0.081 120.332 120.500 -0.145 0.000 2.317 235 R HA 0.459 4.799 4.340 0.000 0.000 0.208 235 R C 1.026 177.198 176.300 -0.214 0.000 0.914 235 R CA 0.177 56.188 56.100 -0.148 0.000 1.060 235 R CB 0.057 30.282 30.300 -0.126 0.000 1.015 235 R HN 0.338 nan 8.270 nan 0.000 0.498 236 A N 1.698 124.365 122.820 -0.255 0.000 2.388 236 A HA 0.387 4.707 4.320 0.000 0.000 0.257 236 A C 0.174 177.559 177.584 -0.332 0.000 1.095 236 A CA -0.037 51.775 52.037 -0.376 0.000 0.791 236 A CB 0.520 19.267 19.000 -0.422 0.000 1.029 236 A HN 0.485 nan 8.150 nan 0.000 0.489 237 T N -1.164 113.093 114.554 -0.495 0.000 2.916 237 T HA 0.791 5.141 4.350 0.000 0.000 0.292 237 T C -0.774 173.566 174.700 -0.601 0.000 1.064 237 T CA -0.541 61.368 62.100 -0.319 0.000 1.011 237 T CB 1.117 69.855 68.868 -0.217 0.000 1.152 237 T HN 0.360 nan 8.240 nan 0.000 0.510 238 F N 0.392 120.298 119.950 -0.072 0.000 2.557 238 F HA 0.548 5.075 4.527 0.000 0.000 0.316 238 F C 0.020 175.856 175.800 0.059 0.000 1.141 238 F CA -0.725 57.262 58.000 -0.022 0.000 0.922 238 F CB 2.116 41.089 39.000 -0.046 0.000 1.194 238 F HN 0.833 nan 8.300 nan 0.000 0.443 239 H N 1.215 120.316 119.070 0.051 0.000 3.042 239 H HA 0.392 4.948 4.556 0.000 0.000 0.345 239 H C -1.341 173.892 175.328 -0.159 0.000 1.052 239 H CA -0.658 55.358 56.048 -0.053 0.000 1.311 239 H CB 2.032 31.746 29.762 -0.080 0.000 1.810 239 H HN 0.668 nan 8.280 nan 0.000 0.505 240 T N 2.878 117.209 114.554 -0.372 0.000 3.401 240 T HA 0.216 4.566 4.350 0.000 0.000 0.341 240 T C -2.648 171.458 174.700 -0.990 0.000 1.674 240 T CA -1.638 59.970 62.100 -0.820 0.000 1.600 240 T CB 0.914 69.380 68.868 -0.670 0.000 0.974 240 T HN 0.423 nan 8.240 nan 0.000 0.672 241 P HA 0.240 nan 4.420 nan 0.000 0.235 241 P C 0.482 177.506 177.300 -0.461 0.000 1.725 241 P CA -0.553 62.040 63.100 -0.844 0.000 0.894 241 P CB -0.544 30.576 31.700 -0.967 0.000 1.704 242 F N 1.329 121.167 119.950 -0.187 0.000 2.095 242 F HA -0.205 4.322 4.527 0.000 0.000 0.298 242 F C 2.733 178.513 175.800 -0.034 0.000 1.104 242 F CA 2.079 60.019 58.000 -0.101 0.000 1.232 242 F CB -1.784 37.158 39.000 -0.096 0.000 0.987 242 F HN 0.165 nan 8.300 nan 0.000 0.475 243 S N -0.997 114.832 115.700 0.214 0.000 2.423 243 S HA -0.181 4.290 4.470 0.000 0.000 0.231 243 S C 1.809 176.533 174.600 0.206 0.000 1.014 243 S CA 1.162 59.474 58.200 0.188 0.000 0.965 243 S CB -1.158 62.144 63.200 0.170 0.000 0.785 243 S HN 0.548 nan 8.310 nan 0.000 0.495 244 H N 0.814 119.888 119.070 0.006 0.000 2.421 244 H HA 0.075 4.631 4.556 0.000 0.000 0.298 244 H C 1.120 176.410 175.328 -0.064 0.000 1.087 244 H CA 1.409 57.445 56.048 -0.020 0.000 1.330 244 H CB -0.056 29.675 29.762 -0.051 0.000 1.388 244 H HN 0.394 nan 8.280 nan 0.000 0.526 245 L N -0.175 121.074 121.223 0.043 0.000 2.653 245 L HA 0.183 4.523 4.340 0.000 0.000 0.231 245 L C 1.313 178.211 176.870 0.047 0.000 1.153 245 L CA 0.333 55.159 54.840 -0.025 0.000 0.933 245 L CB 0.592 42.595 42.059 -0.094 0.000 1.175 245 L HN 0.330 nan 8.230 nan 0.000 0.473 246 G N -0.086 108.754 108.800 0.067 0.000 2.176 246 G HA2 -0.234 3.727 3.960 0.000 0.000 0.252 246 G HA3 -0.234 3.727 3.960 0.000 0.000 0.252 246 G C 0.129 175.063 174.900 0.056 0.000 1.024 246 G CA 0.452 45.587 45.100 0.059 0.000 0.755 246 G HN 0.484 nan 8.290 nan 0.000 0.507 247 Q N -0.723 119.119 119.800 0.071 0.000 2.814 247 Q HA 0.817 5.158 4.340 0.000 0.000 0.283 247 Q C 0.078 176.048 176.000 -0.049 0.000 1.071 247 Q CA -0.371 55.439 55.803 0.012 0.000 0.849 247 Q CB 1.546 30.326 28.738 0.070 0.000 1.437 247 Q HN 0.744 nan 8.270 nan 0.000 0.492 248 S N -0.911 114.663 115.700 -0.210 0.000 2.689 248 S HA 0.702 5.172 4.470 0.000 0.000 0.306 248 S C -2.720 171.536 174.600 -0.573 0.000 1.104 248 S CA -1.551 56.483 58.200 -0.278 0.000 0.973 248 S CB 1.253 64.299 63.200 -0.257 0.000 1.121 248 S HN 0.370 nan 8.310 nan 0.000 0.523 249 P HA 0.328 nan 4.420 nan 0.000 0.271 249 P C -0.334 176.603 177.300 -0.605 0.000 1.218 249 P CA -0.052 62.611 63.100 -0.729 0.000 0.780 249 P CB 0.456 31.967 31.700 -0.316 0.000 0.901 250 E N 0.526 120.355 120.200 -0.618 0.000 2.442 250 E HA 0.443 4.793 4.350 0.000 0.000 0.261 250 E C 0.461 176.963 176.600 -0.164 0.000 0.935 250 E CA -0.685 55.527 56.400 -0.313 0.000 0.856 250 E CB -0.010 29.532 29.700 -0.262 0.000 1.571 250 E HN 0.514 nan 8.360 nan 0.000 0.431 251 G N -0.527 108.242 108.800 -0.053 0.000 2.179 251 G HA2 -0.340 3.620 3.960 0.000 0.000 0.257 251 G HA3 -0.340 3.620 3.960 0.000 0.000 0.257 251 G C 0.778 175.683 174.900 0.008 0.000 1.010 251 G CA 0.569 45.672 45.100 0.005 0.000 0.736 251 G HN 1.285 nan 8.290 nan 0.000 0.513 252 C N -1.552 117.741 119.300 -0.010 0.000 4.593 252 C HA -0.285 4.175 4.460 0.000 0.000 0.263 252 C C 2.774 177.803 174.990 0.065 0.000 1.378 252 C CA 1.718 60.761 59.018 0.041 0.000 1.666 252 C CB -2.550 25.244 27.740 0.091 0.000 1.603 252 C HN 1.992 nan 8.230 nan 0.000 0.704 253 S N 1.420 117.079 115.700 -0.068 0.000 2.442 253 S HA -0.140 4.330 4.470 0.000 0.000 0.236 253 S C 1.656 176.202 174.600 -0.089 0.000 1.007 253 S CA 1.650 59.725 58.200 -0.208 0.000 0.965 253 S CB -0.483 62.281 63.200 -0.726 0.000 0.773 253 S HN 1.377 nan 8.310 nan 0.000 0.504 254 S N -0.090 115.578 115.700 -0.053 0.000 2.442 254 S HA -0.108 4.362 4.470 0.000 0.000 0.236 254 S C 1.564 176.226 174.600 0.103 0.000 1.007 254 S CA 0.782 58.979 58.200 -0.006 0.000 0.965 254 S CB -0.705 62.473 63.200 -0.037 0.000 0.773 254 S HN 0.741 nan 8.310 nan 0.000 0.504 255 Y N 2.458 122.760 120.300 0.003 0.000 2.506 255 Y HA 0.114 4.664 4.550 0.000 0.000 0.287 255 Y C 2.634 178.577 175.900 0.071 0.000 1.147 255 Y CA 1.278 59.393 58.100 0.026 0.000 1.241 255 Y CB -0.456 38.010 38.460 0.011 0.000 1.279 255 Y HN 0.375 nan 8.280 nan 0.000 0.527 256 T N -1.698 112.911 114.554 0.092 0.000 2.812 256 T HA -0.122 4.228 4.350 0.000 0.000 0.264 256 T C 1.859 176.634 174.700 0.125 0.000 1.042 256 T CA 1.352 63.477 62.100 0.041 0.000 1.140 256 T CB -1.173 67.833 68.868 0.231 0.000 0.870 256 T HN 0.329 nan 8.240 nan 0.000 0.445 257 F N 2.422 122.335 119.950 -0.062 0.000 2.102 257 F HA 0.080 4.607 4.527 0.000 0.000 0.298 257 F C -0.368 175.383 175.800 -0.082 0.000 1.105 257 F CA 0.439 58.404 58.000 -0.058 0.000 1.239 257 F CB -1.041 37.948 39.000 -0.018 0.000 0.991 257 F HN 0.222 nan 8.300 nan 0.000 0.474 258 P HA -0.179 nan 4.420 nan 0.000 0.216 258 P C 1.010 178.267 177.300 -0.071 0.000 1.150 258 P CA 1.705 64.806 63.100 0.002 0.000 0.837 258 P CB -0.061 31.635 31.700 -0.008 0.000 0.786 259 K N -0.936 119.381 120.400 -0.139 0.000 2.057 259 K HA -0.040 4.280 4.320 0.000 0.000 0.206 259 K C 1.286 177.803 176.600 -0.139 0.000 1.050 259 K CA 0.706 56.887 56.287 -0.177 0.000 0.935 259 K CB -0.433 31.884 32.500 -0.305 0.000 0.715 259 K HN 0.169 nan 8.250 nan 0.000 0.439 263 P HA 0.009 nan 4.420 nan 0.000 0.215 263 P C 1.680 178.992 177.300 0.020 0.000 1.153 263 P CA 2.135 65.239 63.100 0.007 0.000 0.853 263 P CB -0.175 31.527 31.700 0.004 0.000 0.788 264 A N -0.468 122.362 122.820 0.018 0.000 2.070 264 A HA -0.184 4.136 4.320 0.000 0.000 0.220 264 A C 2.014 179.622 177.584 0.040 0.000 1.159 264 A CA 1.543 53.599 52.037 0.032 0.000 0.656 264 A CB -0.661 18.352 19.000 0.021 0.000 0.800 264 A HN 0.105 nan 8.150 nan 0.000 0.453 265 K N -0.915 119.499 120.400 0.023 0.000 2.214 265 K HA 0.272 4.592 4.320 0.000 0.000 0.201 265 K C 2.260 178.889 176.600 0.048 0.000 1.049 265 K CA 0.990 57.291 56.287 0.023 0.000 0.978 265 K CB -0.761 31.729 32.500 -0.016 0.000 0.842 265 K HN 0.341 nan 8.250 nan 0.000 0.474 266 A N 1.511 124.361 122.820 0.050 0.000 1.940 266 A HA -0.158 4.162 4.320 0.000 0.000 0.219 266 A C 2.300 179.937 177.584 0.090 0.000 1.176 266 A CA 2.260 54.361 52.037 0.107 0.000 0.631 266 A CB -1.069 17.999 19.000 0.114 0.000 0.814 266 A HN 0.275 nan 8.150 nan 0.000 0.446 267 T N 0.091 114.675 114.554 0.049 0.000 2.708 267 T HA -0.078 4.272 4.350 0.000 0.000 0.266 267 T C 1.077 175.791 174.700 0.024 0.000 1.037 267 T CA 1.046 63.139 62.100 -0.010 0.000 1.146 267 T CB -0.233 68.643 68.868 0.013 0.000 0.865 267 T HN 0.609 nan 8.240 nan 0.000 0.435 271 I N -0.400 120.070 120.570 -0.167 0.000 2.731 271 I HA 0.001 4.171 4.170 0.000 0.000 0.260 271 I C 1.360 177.316 176.117 -0.269 0.000 1.138 271 I CA 1.223 62.305 61.300 -0.364 0.000 1.461 271 I CB 0.239 37.762 38.000 -0.795 0.000 1.128 271 I HN 0.098 nan 8.210 nan 0.000 0.438 272 F N 0.709 120.725 119.950 0.110 0.000 2.678 272 F HA 0.392 4.919 4.527 0.000 0.000 0.305 272 F C 1.671 177.596 175.800 0.207 0.000 1.090 272 F CA -0.278 57.813 58.000 0.151 0.000 1.272 272 F CB -0.317 38.746 39.000 0.105 0.000 1.060 272 F HN 0.108 nan 8.300 nan 0.000 0.576 273 G N 1.349 110.277 108.800 0.214 0.000 2.198 273 G HA2 -0.350 3.611 3.960 0.000 0.000 0.260 273 G HA3 -0.350 3.611 3.960 0.000 0.000 0.260 273 G C 0.547 175.541 174.900 0.157 0.000 1.025 273 G CA 0.204 45.314 45.100 0.017 0.000 0.769 273 G HN 0.348 nan 8.290 nan 0.000 0.507 274 K N 0.282 120.788 120.400 0.177 0.000 2.382 274 K HA 0.251 4.571 4.320 0.000 0.000 0.275 274 K C 0.544 177.204 176.600 0.100 0.000 1.009 274 K CA -0.080 56.280 56.287 0.121 0.000 0.970 274 K CB 0.324 32.891 32.500 0.111 0.000 0.934 274 K HN 0.272 nan 8.250 nan 0.000 0.479 275 K N 4.528 124.904 120.400 -0.040 0.000 2.183 275 K HA 0.200 4.520 4.320 0.000 0.000 0.274 275 K C -1.051 175.536 176.600 -0.022 0.000 1.009 275 K CA -0.727 55.490 56.287 -0.117 0.000 0.888 275 K CB 0.688 32.933 32.500 -0.425 0.000 1.078 275 K HN 0.285 nan 8.250 nan 0.000 0.459 276 L N 3.392 124.648 121.223 0.054 0.000 2.309 276 L HA 0.280 4.620 4.340 0.000 0.000 0.282 276 L C 0.566 177.494 176.870 0.096 0.000 1.036 276 L CA -0.151 54.726 54.840 0.062 0.000 0.806 276 L CB 1.506 43.601 42.059 0.061 0.000 1.220 276 L HN 0.822 nan 8.230 nan 0.000 0.429 277 T N -0.527 114.052 114.554 0.042 0.000 2.813 277 T HA 0.385 4.735 4.350 0.000 0.000 0.297 277 T C 1.303 176.063 174.700 0.100 0.000 1.036 277 T CA -0.051 62.074 62.100 0.042 0.000 1.044 277 T CB 0.801 69.666 68.868 -0.005 0.000 0.993 277 T HN 0.628 nan 8.240 nan 0.000 0.535 278 A N 1.281 124.166 122.820 0.108 0.000 1.933 278 A HA 0.151 4.471 4.320 0.000 0.000 0.218 278 A C 2.505 180.072 177.584 -0.028 0.000 1.175 278 A CA 1.738 53.855 52.037 0.133 0.000 0.628 278 A CB -1.695 17.353 19.000 0.080 0.000 0.814 278 A HN 1.105 nan 8.150 nan 0.000 0.444 279 G N -0.411 108.365 108.800 -0.039 0.000 2.440 279 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 279 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 279 G C 1.437 176.285 174.900 -0.086 0.000 1.154 279 G CA 1.071 46.131 45.100 -0.066 0.000 0.767 279 G HN 0.662 nan 8.290 nan 0.000 0.552 280 E N 0.417 120.573 120.200 -0.073 0.000 2.072 280 E HA 0.008 4.358 4.350 0.000 0.000 0.191 280 E C 2.921 179.430 176.600 -0.151 0.000 0.985 280 E CA 0.729 57.077 56.400 -0.088 0.000 0.801 280 E CB -0.173 29.493 29.700 -0.056 0.000 0.750 280 E HN 0.410 nan 8.360 nan 0.000 0.452 281 A N 0.662 123.352 122.820 -0.216 0.000 1.969 281 A HA -0.194 4.126 4.320 0.000 0.000 0.218 281 A C 2.338 179.705 177.584 -0.362 0.000 1.169 281 A CA 1.158 52.952 52.037 -0.405 0.000 0.635 281 A CB -0.937 17.561 19.000 -0.837 0.000 0.810 281 A HN 0.460 nan 8.150 nan 0.000 0.445 282 C N -0.800 118.338 119.300 -0.270 0.000 2.453 282 C HA 0.135 4.596 4.460 0.000 0.000 0.277 282 C C 3.167 178.048 174.990 -0.182 0.000 1.262 282 C CA 1.145 60.029 59.018 -0.224 0.000 1.718 282 C CB -1.241 26.393 27.740 -0.176 0.000 2.031 282 C HN 0.674 nan 8.230 nan 0.000 0.480 283 A N -0.685 122.046 122.820 -0.150 0.000 1.972 283 A HA -0.190 4.130 4.320 0.000 0.000 0.219 283 A C 2.001 179.508 177.584 -0.129 0.000 1.169 283 A CA 1.594 53.559 52.037 -0.119 0.000 0.635 283 A CB -0.557 18.387 19.000 -0.093 0.000 0.810 283 A HN 0.850 nan 8.150 nan 0.000 0.446 284 Q N -1.812 117.890 119.800 -0.163 0.000 2.280 284 Q HA 0.320 4.660 4.340 0.000 0.000 0.201 284 Q C 1.035 176.907 176.000 -0.212 0.000 0.890 284 Q CA 0.309 56.011 55.803 -0.170 0.000 0.947 284 Q CB 0.347 28.983 28.738 -0.169 0.000 1.081 284 Q HN 0.829 nan 8.270 nan 0.000 0.502 285 G N 0.740 109.409 108.800 -0.220 0.000 2.195 285 G HA2 -0.289 3.671 3.960 0.000 0.000 0.246 285 G HA3 -0.289 3.671 3.960 0.000 0.000 0.246 285 G C 0.555 175.286 174.900 -0.281 0.000 0.984 285 G CA 0.296 45.263 45.100 -0.221 0.000 0.633 285 G HN 0.354 nan 8.290 nan 0.000 0.525 286 L N 0.466 121.466 121.223 -0.371 0.000 2.179 286 L HA 0.492 4.832 4.340 0.000 0.000 0.208 286 L C 1.234 177.859 176.870 -0.409 0.000 1.096 286 L CA 1.240 55.809 54.840 -0.452 0.000 0.779 286 L CB 0.276 41.967 42.059 -0.614 0.000 0.922 286 L HN 0.174 nan 8.230 nan 0.000 0.443 287 V N -0.790 118.884 119.914 -0.400 0.000 2.513 287 V HA 0.214 4.334 4.120 0.000 0.000 0.299 287 V C 1.213 177.137 176.094 -0.283 0.000 1.035 287 V CA -0.123 61.965 62.300 -0.353 0.000 0.889 287 V CB 1.486 33.087 31.823 -0.371 0.000 0.988 287 V HN 0.198 nan 8.190 nan 0.000 0.440 288 T N 2.920 117.284 114.554 -0.316 0.000 2.732 288 T HA -0.014 4.337 4.350 0.000 0.000 0.261 288 T C 0.488 175.073 174.700 -0.192 0.000 1.040 288 T CA 1.203 63.133 62.100 -0.283 0.000 1.145 288 T CB 0.119 68.703 68.868 -0.473 0.000 0.866 288 T HN 0.748 nan 8.240 nan 0.000 0.427 289 E N -0.327 119.756 120.200 -0.196 0.000 2.375 289 E HA 0.484 4.835 4.350 0.000 0.000 0.280 289 E C -2.079 174.297 176.600 -0.373 0.000 0.972 289 E CA -0.574 55.685 56.400 -0.236 0.000 0.782 289 E CB 1.831 31.418 29.700 -0.187 0.000 1.229 289 E HN -0.091 nan 8.360 nan 0.000 0.439 290 V N 3.574 123.217 119.914 -0.451 0.000 2.513 290 V HA 0.579 4.699 4.120 0.000 0.000 0.299 290 V C -0.872 174.938 176.094 -0.473 0.000 1.035 290 V CA -0.500 61.599 62.300 -0.335 0.000 0.889 290 V CB 0.926 32.653 31.823 -0.160 0.000 0.988 290 V HN 0.505 nan 8.190 nan 0.000 0.440 291 F N 4.544 124.604 119.950 0.183 0.000 2.561 291 F HA 0.643 5.170 4.527 0.000 0.000 0.321 291 F C -2.163 173.714 175.800 0.127 0.000 1.065 291 F CA -2.861 55.243 58.000 0.174 0.000 0.934 291 F CB 1.671 40.824 39.000 0.255 0.000 1.215 291 F HN 0.275 nan 8.300 nan 0.000 0.471 292 P HA -0.013 nan 4.420 nan 0.000 0.269 292 P C 0.064 177.473 177.300 0.182 0.000 1.209 292 P CA 0.216 63.410 63.100 0.158 0.000 0.776 292 P CB 1.089 32.861 31.700 0.120 0.000 0.876 293 D N 1.595 122.050 120.400 0.093 0.000 2.144 293 D HA -0.159 4.481 4.640 0.000 0.000 0.199 293 D C 1.805 178.186 176.300 0.135 0.000 0.984 293 D CA 1.965 56.015 54.000 0.082 0.000 0.834 293 D CB -0.187 40.618 40.800 0.009 0.000 0.955 293 D HN 0.345 nan 8.370 nan 0.000 0.465 294 S N -1.381 114.378 115.700 0.099 0.000 2.383 294 S HA -0.181 4.289 4.470 0.000 0.000 0.229 294 S C 1.901 176.555 174.600 0.090 0.000 1.030 294 S CA 1.691 59.941 58.200 0.083 0.000 1.002 294 S CB -0.846 62.389 63.200 0.057 0.000 0.829 294 S HN 0.411 nan 8.310 nan 0.000 0.467 295 T N -2.565 112.051 114.554 0.104 0.000 3.132 295 T HA 0.344 4.695 4.350 0.000 0.000 0.274 295 T C 0.899 175.618 174.700 0.032 0.000 1.011 295 T CA -0.405 61.726 62.100 0.051 0.000 0.899 295 T CB -0.488 68.388 68.868 0.014 0.000 1.089 295 T HN 0.206 nan 8.240 nan 0.000 0.543 296 F N 2.723 122.664 119.950 -0.014 0.000 2.065 296 F HA -0.106 4.421 4.527 0.000 0.000 0.298 296 F C 2.301 178.011 175.800 -0.150 0.000 1.112 296 F CA 1.867 59.851 58.000 -0.027 0.000 1.212 296 F CB -0.481 38.559 39.000 0.067 0.000 0.975 296 F HN 0.179 nan 8.300 nan 0.000 0.476 297 Q N 0.840 120.545 119.800 -0.158 0.000 2.002 297 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 297 Q C 2.432 178.323 176.000 -0.182 0.000 0.988 297 Q CA 2.547 58.237 55.803 -0.189 0.000 0.843 297 Q CB -0.497 28.325 28.738 0.139 0.000 0.908 297 Q HN 0.506 nan 8.270 nan 0.000 0.420 298 K N 0.070 120.406 120.400 -0.107 0.000 2.020 298 K HA -0.250 4.071 4.320 0.000 0.000 0.212 298 K C 1.843 178.268 176.600 -0.291 0.000 1.050 298 K CA 1.924 58.141 56.287 -0.117 0.000 0.929 298 K CB -0.126 32.317 32.500 -0.095 0.000 0.714 298 K HN 0.308 nan 8.250 nan 0.000 0.443 299 E N 0.091 119.996 120.200 -0.491 0.000 2.072 299 E HA -0.160 4.190 4.350 0.000 0.000 0.191 299 E C 2.087 178.112 176.600 -0.958 0.000 0.985 299 E CA 1.155 57.096 56.400 -0.765 0.000 0.801 299 E CB -0.100 28.930 29.700 -1.117 0.000 0.750 299 E HN 0.170 nan 8.360 nan 0.000 0.452 300 V N 0.164 119.413 119.914 -1.109 0.000 2.307 300 V HA -0.213 3.907 4.120 0.000 0.000 0.245 300 V C 1.555 177.132 176.094 -0.861 0.000 1.045 300 V CA 1.731 63.354 62.300 -1.127 0.000 1.024 300 V CB -0.390 30.624 31.823 -1.348 0.000 0.651 300 V HN 0.390 nan 8.190 nan 0.000 0.449 301 W N 0.373 121.408 121.300 -0.440 0.000 2.402 301 W HA -0.137 4.523 4.660 0.000 0.000 0.286 301 W C 2.733 179.070 176.519 -0.303 0.000 1.221 301 W CA 1.412 58.573 57.345 -0.307 0.000 1.257 301 W CB -0.722 28.603 29.460 -0.225 0.000 1.120 301 W HN 0.426 nan 8.180 nan 0.000 0.551 302 T N -1.214 113.253 114.554 -0.144 0.000 2.777 302 T HA -0.193 4.157 4.350 0.000 0.000 0.266 302 T C 1.786 176.312 174.700 -0.290 0.000 1.040 302 T CA 1.216 63.211 62.100 -0.175 0.000 1.141 302 T CB -0.443 68.318 68.868 -0.180 0.000 0.868 302 T HN 0.135 nan 8.240 nan 0.000 0.444 303 R N 0.663 120.887 120.500 -0.461 0.000 2.073 303 R HA 0.063 4.403 4.340 0.000 0.000 0.234 303 R C 2.597 178.313 176.300 -0.974 0.000 1.134 303 R CA 1.382 57.048 56.100 -0.722 0.000 0.952 303 R CB -0.483 29.350 30.300 -0.778 0.000 0.850 303 R HN 0.443 nan 8.270 nan 0.000 0.433 304 L N 0.400 121.262 121.223 -0.603 0.000 2.093 304 L HA -0.147 4.193 4.340 0.000 0.000 0.208 304 L C 2.379 179.204 176.870 -0.075 0.000 1.085 304 L CA 1.476 56.145 54.840 -0.283 0.000 0.755 304 L CB -0.416 41.652 42.059 0.015 0.000 0.904 304 L HN 0.189 nan 8.230 nan 0.000 0.435 305 K N 0.429 120.801 120.400 -0.047 0.000 2.097 305 K HA -0.145 4.175 4.320 0.000 0.000 0.206 305 K C 2.276 178.863 176.600 -0.022 0.000 1.049 305 K CA 1.386 57.671 56.287 -0.003 0.000 0.933 305 K CB -0.299 32.195 32.500 -0.010 0.000 0.717 305 K HN 0.274 nan 8.250 nan 0.000 0.442 306 A N 1.074 123.827 122.820 -0.112 0.000 1.883 306 A HA -0.161 4.159 4.320 0.000 0.000 0.217 306 A C 1.861 179.511 177.584 0.109 0.000 1.186 306 A CA 1.407 53.411 52.037 -0.055 0.000 0.624 306 A CB -0.680 18.237 19.000 -0.139 0.000 0.822 306 A HN 0.183 nan 8.150 nan 0.000 0.444 307 F N 0.087 120.059 119.950 0.037 0.000 2.216 307 F HA -0.004 4.523 4.527 0.000 0.000 0.300 307 F C 2.687 178.519 175.800 0.054 0.000 1.085 307 F CA 0.179 58.210 58.000 0.052 0.000 1.326 307 F CB -1.131 37.913 39.000 0.072 0.000 1.027 307 F HN 0.268 nan 8.300 nan 0.000 0.497 308 A N -0.274 122.690 122.820 0.240 0.000 2.168 308 A HA -0.109 4.211 4.320 0.000 0.000 0.215 308 A C 2.021 179.669 177.584 0.108 0.000 1.152 308 A CA 0.776 52.907 52.037 0.156 0.000 0.716 308 A CB -0.673 18.401 19.000 0.124 0.000 0.794 308 A HN 0.332 nan 8.150 nan 0.000 0.465 309 K N -0.518 119.945 120.400 0.103 0.000 2.444 309 K HA 0.254 4.574 4.320 0.000 0.000 0.193 309 K C -0.083 176.561 176.600 0.074 0.000 1.024 309 K CA -0.122 56.209 56.287 0.074 0.000 1.077 309 K CB -0.026 32.509 32.500 0.059 0.000 0.833 309 K HN 0.415 nan 8.250 nan 0.000 0.517 310 L N 1.838 123.116 121.223 0.093 0.000 2.453 310 L HA 0.176 4.516 4.340 0.000 0.000 0.261 310 L C -2.114 174.786 176.870 0.049 0.000 1.179 310 L CA -2.281 52.602 54.840 0.071 0.000 0.813 310 L CB 0.168 42.271 42.059 0.073 0.000 1.110 310 L HN -0.217 nan 8.230 nan 0.000 0.466 311 P HA -0.009 nan 4.420 nan 0.000 0.258 311 P C -2.086 175.227 177.300 0.022 0.000 1.187 311 P CA -0.643 62.472 63.100 0.024 0.000 0.767 311 P CB 0.207 31.917 31.700 0.017 0.000 0.770 312 P HA -0.164 nan 4.420 nan 0.000 0.215 312 P C 1.056 178.362 177.300 0.009 0.000 1.157 312 P CA 1.462 64.575 63.100 0.021 0.000 0.863 312 P CB 0.031 31.743 31.700 0.020 0.000 0.787 313 N N -0.522 118.180 118.700 0.004 0.000 2.244 313 N HA -0.070 4.670 4.740 0.000 0.000 0.183 313 N C 1.725 177.233 175.510 -0.004 0.000 1.016 313 N CA 1.317 54.365 53.050 -0.003 0.000 0.866 313 N CB -0.834 37.651 38.487 -0.004 0.000 0.980 313 N HN 0.053 nan 8.380 nan 0.000 0.430 314 A N 1.958 124.778 122.820 -0.000 0.000 1.865 314 A HA -0.109 4.211 4.320 0.000 0.000 0.217 314 A C 2.374 179.955 177.584 -0.006 0.000 1.191 314 A CA 1.047 53.082 52.037 -0.003 0.000 0.623 314 A CB -0.881 18.119 19.000 0.001 0.000 0.826 314 A HN 0.194 nan 8.150 nan 0.000 0.444 315 L N -1.257 119.964 121.223 -0.003 0.000 2.012 315 L HA -0.227 4.113 4.340 0.000 0.000 0.210 315 L C 2.882 179.746 176.870 -0.010 0.000 1.073 315 L CA 2.029 56.865 54.840 -0.007 0.000 0.748 315 L CB -0.597 41.465 42.059 0.006 0.000 0.891 315 L HN 0.503 nan 8.230 nan 0.000 0.431 316 R N 0.766 121.259 120.500 -0.012 0.000 2.070 316 R HA -0.157 4.183 4.340 0.000 0.000 0.233 316 R C 2.319 178.603 176.300 -0.026 0.000 1.137 316 R CA 1.582 57.666 56.100 -0.026 0.000 0.945 316 R CB -0.234 30.045 30.300 -0.035 0.000 0.845 316 R HN 0.276 nan 8.270 nan 0.000 0.430 317 I N 0.556 121.114 120.570 -0.020 0.000 2.361 317 I HA -0.231 3.939 4.170 0.000 0.000 0.251 317 I C 2.219 178.328 176.117 -0.014 0.000 1.133 317 I CA 1.022 62.312 61.300 -0.017 0.000 1.413 317 I CB -0.148 37.845 38.000 -0.013 0.000 1.073 317 I HN 0.185 nan 8.210 nan 0.000 0.424 318 S N 0.688 116.380 115.700 -0.014 0.000 2.368 318 S HA -0.221 4.249 4.470 0.000 0.000 0.224 318 S C 2.000 176.593 174.600 -0.011 0.000 1.029 318 S CA 1.568 59.760 58.200 -0.013 0.000 0.988 318 S CB -0.205 62.985 63.200 -0.017 0.000 0.838 318 S HN 0.417 nan 8.310 nan 0.000 0.462 319 K N 1.654 122.047 120.400 -0.012 0.000 2.097 319 K HA -0.122 4.198 4.320 0.000 0.000 0.206 319 K C 2.175 178.772 176.600 -0.005 0.000 1.049 319 K CA 1.738 58.022 56.287 -0.005 0.000 0.933 319 K CB -0.384 32.117 32.500 0.001 0.000 0.717 319 K HN 0.348 nan 8.250 nan 0.000 0.442 320 E N 0.661 120.853 120.200 -0.013 0.000 2.077 320 E HA -0.110 4.241 4.350 0.000 0.000 0.193 320 E C 2.009 178.607 176.600 -0.004 0.000 0.989 320 E CA 1.686 58.078 56.400 -0.012 0.000 0.800 320 E CB -1.032 28.657 29.700 -0.019 0.000 0.746 320 E HN 0.226 nan 8.360 nan 0.000 0.452 321 V N 0.617 120.529 119.914 -0.004 0.000 2.490 321 V HA -0.201 3.919 4.120 0.000 0.000 0.250 321 V C 2.581 178.678 176.094 0.003 0.000 1.061 321 V CA 1.794 64.094 62.300 -0.001 0.000 1.064 321 V CB -0.388 31.433 31.823 -0.003 0.000 0.670 321 V HN 0.575 nan 8.190 nan 0.000 0.461 322 I N 0.016 120.588 120.570 0.004 0.000 2.333 322 I HA -0.152 4.018 4.170 0.000 0.000 0.246 322 I C 2.913 179.040 176.117 0.017 0.000 1.106 322 I CA 1.672 62.977 61.300 0.009 0.000 1.411 322 I CB -0.404 37.600 38.000 0.006 0.000 1.082 322 I HN 0.287 nan 8.210 nan 0.000 0.420 323 R N 0.899 121.409 120.500 0.017 0.000 2.156 323 R HA 0.021 4.361 4.340 0.000 0.000 0.207 323 R C 2.054 178.367 176.300 0.021 0.000 1.040 323 R CA 0.960 57.075 56.100 0.024 0.000 1.013 323 R CB -0.820 29.494 30.300 0.025 0.000 0.931 323 R HN 0.288 nan 8.270 nan 0.000 0.465 324 K N 1.409 121.818 120.400 0.016 0.000 2.063 324 K HA -0.223 4.097 4.320 0.000 0.000 0.208 324 K C 2.343 178.957 176.600 0.022 0.000 1.048 324 K CA 2.005 58.303 56.287 0.018 0.000 0.928 324 K CB -0.175 32.332 32.500 0.011 0.000 0.713 324 K HN 0.532 nan 8.250 nan 0.000 0.442 325 R N -0.259 120.253 120.500 0.020 0.000 2.237 325 R HA -0.036 4.305 4.340 0.000 0.000 0.219 325 R C 1.002 177.317 176.300 0.025 0.000 1.080 325 R CA 1.086 57.199 56.100 0.021 0.000 0.995 325 R CB -0.001 30.311 30.300 0.020 0.000 0.875 325 R HN 0.157 nan 8.270 nan 0.000 0.462 326 E N 0.996 121.213 120.200 0.029 0.000 2.472 326 E HA 0.052 4.402 4.350 0.000 0.000 0.196 326 E C 1.565 178.163 176.600 -0.003 0.000 1.033 326 E CA 0.132 56.550 56.400 0.031 0.000 0.886 326 E CB 0.214 29.954 29.700 0.066 0.000 0.944 326 E HN 0.416 nan 8.360 nan 0.000 0.492 327 R N 0.851 121.353 120.500 0.003 0.000 2.090 327 R HA -0.086 4.254 4.340 0.000 0.000 0.228 327 R C 2.242 178.560 176.300 0.030 0.000 1.110 327 R CA 1.229 57.316 56.100 -0.021 0.000 0.973 327 R CB -0.010 30.317 30.300 0.045 0.000 0.869 327 R HN 0.171 nan 8.270 nan 0.000 0.440 328 E N 1.144 121.384 120.200 0.068 0.000 2.110 328 E HA -0.255 4.095 4.350 0.000 0.000 0.193 328 E C 1.861 178.472 176.600 0.017 0.000 0.988 328 E CA 1.415 57.866 56.400 0.084 0.000 0.804 328 E CB 0.144 29.870 29.700 0.044 0.000 0.745 328 E HN 0.021 nan 8.360 nan 0.000 0.458 329 K N 0.419 120.787 120.400 -0.054 0.000 2.057 329 K HA -0.082 4.238 4.320 0.000 0.000 0.206 329 K C 2.048 178.518 176.600 -0.218 0.000 1.050 329 K CA 1.148 57.342 56.287 -0.156 0.000 0.935 329 K CB -0.152 32.217 32.500 -0.218 0.000 0.715 329 K HN 0.184 nan 8.250 nan 0.000 0.439 330 L N -0.015 121.094 121.223 -0.191 0.000 2.109 330 L HA -0.156 4.185 4.340 0.000 0.000 0.207 330 L C 2.401 179.175 176.870 -0.162 0.000 1.086 330 L CA 0.928 55.648 54.840 -0.200 0.000 0.760 330 L CB -0.576 41.385 42.059 -0.165 0.000 0.910 330 L HN 0.370 nan 8.230 nan 0.000 0.437 331 H N -0.198 118.848 119.070 -0.040 0.000 2.387 331 H HA -0.068 4.488 4.556 0.000 0.000 0.299 331 H C 2.268 177.570 175.328 -0.044 0.000 1.090 331 H CA 1.427 57.461 56.048 -0.024 0.000 1.332 331 H CB -0.026 29.729 29.762 -0.011 0.000 1.386 331 H HN 0.345 nan 8.280 nan 0.000 0.516 332 A N 0.632 123.479 122.820 0.044 0.000 1.898 332 A HA -0.090 4.230 4.320 0.000 0.000 0.216 332 A C 2.835 180.386 177.584 -0.054 0.000 1.181 332 A CA 1.407 53.435 52.037 -0.015 0.000 0.620 332 A CB -0.755 18.219 19.000 -0.044 0.000 0.819 332 A HN 0.202 nan 8.150 nan 0.000 0.442 333 V N 1.011 120.864 119.914 -0.102 0.000 2.295 333 V HA -0.282 3.838 4.120 0.000 0.000 0.246 333 V C 2.486 178.544 176.094 -0.060 0.000 1.049 333 V CA 2.315 64.552 62.300 -0.105 0.000 1.024 333 V CB -1.158 30.570 31.823 -0.159 0.000 0.648 333 V HN 0.729 nan 8.190 nan 0.000 0.447 334 N N 0.943 119.623 118.700 -0.034 0.000 2.036 334 N HA -0.219 4.521 4.740 0.000 0.000 0.195 334 N C 1.781 177.282 175.510 -0.015 0.000 1.037 334 N CA 2.228 55.275 53.050 -0.006 0.000 0.855 334 N CB -0.520 37.996 38.487 0.048 0.000 1.033 334 N HN 0.417 nan 8.380 nan 0.000 0.423 335 A N 0.371 123.192 122.820 0.001 0.000 1.917 335 A HA -0.215 4.105 4.320 0.000 0.000 0.219 335 A C 2.207 179.761 177.584 -0.049 0.000 1.182 335 A CA 1.968 53.996 52.037 -0.015 0.000 0.633 335 A CB -0.916 18.080 19.000 -0.006 0.000 0.819 335 A HN 0.638 nan 8.150 nan 0.000 0.448 336 E N -0.347 119.818 120.200 -0.057 0.000 2.047 336 E HA -0.217 4.133 4.350 0.000 0.000 0.191 336 E C 1.980 178.517 176.600 -0.106 0.000 0.987 336 E CA 1.284 57.639 56.400 -0.075 0.000 0.799 336 E CB -0.161 29.498 29.700 -0.069 0.000 0.752 336 E HN 0.741 nan 8.360 nan 0.000 0.449 337 E N -0.215 119.918 120.200 -0.112 0.000 2.070 337 E HA -0.226 4.124 4.350 0.000 0.000 0.197 337 E C 2.262 178.735 176.600 -0.212 0.000 1.004 337 E CA 1.498 57.801 56.400 -0.161 0.000 0.805 337 E CB -0.141 29.470 29.700 -0.148 0.000 0.744 337 E HN 0.394 nan 8.360 nan 0.000 0.451 338 C N 0.969 120.167 119.300 -0.170 0.000 2.435 338 C HA -0.034 4.427 4.460 0.000 0.000 0.279 338 C C 2.382 177.229 174.990 -0.237 0.000 1.321 338 C CA 0.005 58.899 59.018 -0.207 0.000 1.752 338 C CB -1.082 26.598 27.740 -0.101 0.000 1.959 338 C HN 0.441 nan 8.230 nan 0.000 0.500 339 N N 1.203 119.803 118.700 -0.167 0.000 2.058 339 N HA -0.118 4.622 4.740 0.000 0.000 0.191 339 N C 1.776 177.169 175.510 -0.196 0.000 1.037 339 N CA 1.449 54.408 53.050 -0.151 0.000 0.848 339 N CB -0.390 38.036 38.487 -0.102 0.000 1.021 339 N HN 0.321 nan 8.380 nan 0.000 0.422 340 V N 1.680 121.473 119.914 -0.202 0.000 2.324 340 V HA -0.213 3.907 4.120 0.000 0.000 0.250 340 V C 2.449 178.344 176.094 -0.330 0.000 1.060 340 V CA 1.206 63.375 62.300 -0.219 0.000 1.042 340 V CB -0.509 31.196 31.823 -0.196 0.000 0.650 340 V HN 0.206 nan 8.190 nan 0.000 0.450 341 L N -0.284 120.655 121.223 -0.475 0.000 2.093 341 L HA -0.170 4.170 4.340 0.000 0.000 0.208 341 L C 2.534 178.738 176.870 -1.110 0.000 1.085 341 L CA 2.019 56.365 54.840 -0.824 0.000 0.755 341 L CB -0.825 40.656 42.059 -0.963 0.000 0.904 341 L HN 0.396 nan 8.230 nan 0.000 0.435 342 Q N -1.045 118.300 119.800 -0.759 0.000 2.096 342 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 342 Q C 2.036 177.922 176.000 -0.191 0.000 0.982 342 Q CA 1.762 57.332 55.803 -0.389 0.000 0.850 342 Q CB -0.418 28.222 28.738 -0.163 0.000 0.901 342 Q HN 0.605 nan 8.270 nan 0.000 0.422 343 G N 0.224 108.902 108.800 -0.204 0.000 2.418 343 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 343 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 343 G C 1.453 176.293 174.900 -0.100 0.000 1.158 343 G CA 0.779 45.809 45.100 -0.117 0.000 0.771 343 G HN 0.211 nan 8.290 nan 0.000 0.545 344 R N -0.531 119.855 120.500 -0.191 0.000 2.092 344 R HA 0.006 4.346 4.340 0.000 0.000 0.231 344 R C 2.249 178.569 176.300 0.033 0.000 1.119 344 R CA 0.987 57.014 56.100 -0.121 0.000 0.970 344 R CB -0.427 29.752 30.300 -0.203 0.000 0.864 344 R HN 0.524 nan 8.270 nan 0.000 0.440 345 W N 0.068 121.346 121.300 -0.037 0.000 2.425 345 W HA 0.012 4.672 4.660 0.000 0.000 0.277 345 W C 1.377 177.884 176.519 -0.021 0.000 1.231 345 W CA 0.598 57.925 57.345 -0.030 0.000 1.248 345 W CB -0.588 28.849 29.460 -0.038 0.000 1.117 345 W HN 0.111 nan 8.180 nan 0.000 0.568 346 L N 0.827 122.165 121.223 0.190 0.000 2.492 346 L HA 0.000 4.340 4.340 0.000 0.000 0.223 346 L C 1.475 178.386 176.870 0.070 0.000 1.132 346 L CA 0.277 55.182 54.840 0.108 0.000 0.850 346 L CB -0.780 41.322 42.059 0.072 0.000 0.966 346 L HN -0.218 nan 8.230 nan 0.000 0.454 347 S N -1.175 114.563 115.700 0.064 0.000 2.592 347 S HA 0.205 4.675 4.470 0.000 0.000 0.271 347 S C 0.994 175.622 174.600 0.047 0.000 1.326 347 S CA 0.048 58.273 58.200 0.041 0.000 1.024 347 S CB 1.326 64.541 63.200 0.025 0.000 0.921 347 S HN 0.280 nan 8.310 nan 0.000 0.527 348 D N 0.456 120.876 120.400 0.034 0.000 2.224 348 D HA -0.041 4.599 4.640 0.000 0.000 0.205 348 D C 1.682 178.003 176.300 0.035 0.000 0.965 348 D CA 1.191 55.210 54.000 0.033 0.000 0.852 348 D CB -0.714 40.101 40.800 0.025 0.000 0.947 348 D HN 0.865 nan 8.370 nan 0.000 0.494 349 E N -0.867 119.353 120.200 0.033 0.000 2.077 349 E HA -0.138 4.212 4.350 0.000 0.000 0.193 349 E C 2.186 178.813 176.600 0.045 0.000 0.989 349 E CA 1.219 57.639 56.400 0.034 0.000 0.800 349 E CB -0.213 29.503 29.700 0.026 0.000 0.746 349 E HN 0.628 nan 8.360 nan 0.000 0.452 350 C N 0.174 119.508 119.300 0.057 0.000 2.476 350 C HA -0.056 4.404 4.460 0.000 0.000 0.278 350 C C 2.795 177.830 174.990 0.074 0.000 1.274 350 C CA 1.563 60.629 59.018 0.079 0.000 1.713 350 C CB -1.107 26.708 27.740 0.124 0.000 2.039 350 C HN 0.490 nan 8.230 nan 0.000 0.484 351 T N 1.677 116.272 114.554 0.067 0.000 2.708 351 T HA -0.128 4.222 4.350 0.000 0.000 0.266 351 T C 1.551 176.282 174.700 0.052 0.000 1.037 351 T CA 1.992 64.125 62.100 0.055 0.000 1.146 351 T CB -0.481 68.414 68.868 0.045 0.000 0.865 351 T HN 0.560 nan 8.240 nan 0.000 0.435 352 N N 1.607 120.336 118.700 0.048 0.000 2.120 352 N HA -0.004 4.736 4.740 0.000 0.000 0.188 352 N C 2.105 177.651 175.510 0.059 0.000 1.024 352 N CA 1.348 54.426 53.050 0.048 0.000 0.852 352 N CB -0.734 37.777 38.487 0.039 0.000 1.003 352 N HN 0.439 nan 8.380 nan 0.000 0.424 353 A N 0.545 123.400 122.820 0.057 0.000 1.877 353 A HA -0.093 4.227 4.320 0.000 0.000 0.216 353 A C 2.476 180.108 177.584 0.081 0.000 1.186 353 A CA 1.525 53.598 52.037 0.060 0.000 0.620 353 A CB -0.799 18.226 19.000 0.042 0.000 0.822 353 A HN 0.120 nan 8.150 nan 0.000 0.443 354 V N -0.689 119.270 119.914 0.074 0.000 2.379 354 V HA -0.175 3.945 4.120 0.000 0.000 0.245 354 V C 2.558 178.743 176.094 0.151 0.000 1.044 354 V CA 1.681 64.041 62.300 0.101 0.000 1.036 354 V CB -0.605 31.256 31.823 0.065 0.000 0.664 354 V HN 0.351 nan 8.190 nan 0.000 0.453 355 V N 1.103 121.078 119.914 0.102 0.000 2.287 355 V HA -0.278 3.842 4.120 0.000 0.000 0.248 355 V C 2.514 178.672 176.094 0.106 0.000 1.053 355 V CA 2.477 64.830 62.300 0.087 0.000 1.027 355 V CB -1.445 30.413 31.823 0.057 0.000 0.646 355 V HN 0.810 nan 8.190 nan 0.000 0.447 356 N N -1.522 117.248 118.700 0.116 0.000 2.567 356 N HA -0.004 4.736 4.740 0.000 0.000 0.195 356 N C 0.381 176.017 175.510 0.211 0.000 1.242 356 N CA 0.486 53.610 53.050 0.124 0.000 0.884 356 N CB -0.319 nan 38.487 nan 0.000 1.007 356 N HN 0.431 nan 8.380 nan 0.000 0.450 357 F N 0.000 119.968 119.950 0.029 0.000 2.286 357 F HA 0.000 4.527 4.527 0.000 0.000 0.279 357 F CA 0.000 58.020 58.000 0.032 0.000 1.383 357 F CB 0.000 39.024 39.000 0.040 0.000 1.145 357 F HN 0.000 nan 8.300 nan 0.000 0.574