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 1pzt_1_A DATA FIRST_RESID 132 DATA SEQUENCE TAcPEESPLL VGPMLIEFNI PVDLKLVEQQ NPKVKLGGRY TPMDcISPHK DATA SEQUENCE VAIIIPFRNR QEHLKYWLYY LHPILQRQQL DYGIYVINQA GESMFNRAKL DATA SEQUENCE LNVGFKEALK DYDYNcFVFS DVDLIPMNDH NTYRcFSQPR HISVAMDKFG DATA SEQUENCE FSLPYVQYFG GVSALSKQQF LSINGFPNNY WGAGGEDDDI YNRLAFRGMS DATA SEQUENCE VSRPNAVIGK TRMIRHSRDK KNEPNPQRFD RIAHTKETML SDGLNSLTYM DATA SEQUENCE VLEVQRYPLY TKITVDIGTP S 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 132 T HA 0.000 nan 4.350 nan 0.000 0.228 132 T C 0.000 174.692 174.700 -0.014 0.000 1.109 132 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 132 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 133 A N 1.606 124.417 122.820 -0.016 0.000 2.425 133 A HA 0.560 4.987 4.320 0.177 0.000 0.249 133 A C 0.830 178.405 177.584 -0.014 0.000 1.084 133 A CA -0.336 51.687 52.037 -0.023 0.000 0.781 133 A CB -0.325 18.658 19.000 -0.029 0.000 1.019 133 A HN 0.686 nan 8.150 nan 0.000 0.490 134 c N 4.050 122.641 118.600 -0.014 0.000 2.679 134 c HA 0.333 5.009 4.570 0.177 0.000 0.417 134 c C -1.278 172.819 174.090 0.011 0.000 1.302 134 c CA -0.547 55.786 56.329 0.007 0.000 1.973 134 c CB -0.576 41.948 42.510 0.024 0.000 2.715 134 c HN 0.772 nan 8.230 nan 0.000 0.628 135 P HA 0.048 nan 4.420 nan 0.000 0.268 135 P C 0.356 177.677 177.300 0.035 0.000 1.208 135 P CA 0.319 63.432 63.100 0.023 0.000 0.777 135 P CB 0.647 32.360 31.700 0.021 0.000 0.875 136 E N 1.002 121.225 120.200 0.037 0.000 2.118 136 E HA -0.181 4.276 4.350 0.177 0.000 0.195 136 E C 0.542 177.175 176.600 0.055 0.000 0.992 136 E CA 1.359 57.791 56.400 0.053 0.000 0.804 136 E CB 0.080 29.811 29.700 0.051 0.000 0.741 136 E HN 0.590 nan 8.360 nan 0.000 0.458 137 E N -0.107 120.116 120.200 0.037 0.000 2.176 137 E HA 0.235 4.692 4.350 0.177 0.000 0.267 137 E C -1.225 175.373 176.600 -0.004 0.000 0.893 137 E CA -0.441 55.968 56.400 0.015 0.000 0.761 137 E CB 1.318 31.031 29.700 0.021 0.000 1.133 137 E HN 0.055 nan 8.360 nan 0.000 0.409 138 S N 4.563 120.246 115.700 -0.028 0.000 2.549 138 S HA 0.141 4.717 4.470 0.177 0.000 0.283 138 S C -1.384 173.195 174.600 -0.036 0.000 1.320 138 S CA -1.056 57.130 58.200 -0.024 0.000 1.058 138 S CB 0.830 64.013 63.200 -0.028 0.000 0.882 138 S HN 0.546 nan 8.310 nan 0.000 0.498 139 P HA 0.106 nan 4.420 nan 0.000 0.245 139 P C 0.812 178.107 177.300 -0.008 0.000 1.206 139 P CA 0.410 63.507 63.100 -0.004 0.000 0.781 139 P CB 0.072 31.776 31.700 0.006 0.000 0.994 140 L N -0.925 120.288 121.223 -0.018 0.000 2.567 140 L HA 0.150 4.596 4.340 0.177 0.000 0.225 140 L C 1.253 178.104 176.870 -0.033 0.000 1.119 140 L CA -0.155 54.673 54.840 -0.020 0.000 0.871 140 L CB -0.426 41.623 42.059 -0.017 0.000 1.036 140 L HN -0.121 nan 8.230 nan 0.000 0.459 141 L N 0.522 121.711 121.223 -0.056 0.000 2.485 141 L HA -0.000 4.446 4.340 0.177 0.000 0.275 141 L C 1.384 178.265 176.870 0.018 0.000 1.207 141 L CA -0.137 54.663 54.840 -0.067 0.000 0.855 141 L CB 0.740 42.657 42.059 -0.237 0.000 1.114 141 L HN 0.004 nan 8.230 nan 0.000 0.485 142 V N -0.968 118.970 119.914 0.039 0.000 3.635 142 V HA 0.533 4.759 4.120 0.177 0.000 0.266 142 V C 0.954 177.101 176.094 0.089 0.000 1.316 142 V CA 0.524 62.855 62.300 0.052 0.000 1.060 142 V CB -0.229 31.600 31.823 0.011 0.000 0.820 142 V HN 1.141 nan 8.190 nan 0.000 0.447 143 G N 0.922 109.822 108.800 0.166 0.000 2.545 143 G HA2 -0.167 3.899 3.960 0.177 0.000 0.240 143 G HA3 -0.167 3.899 3.960 0.177 0.000 0.240 143 G C -2.732 172.192 174.900 0.039 0.000 1.172 143 G CA -0.247 44.929 45.100 0.127 0.000 0.949 143 G HN 0.533 nan 8.290 nan 0.000 0.574 144 P HA 0.438 nan 4.420 nan 0.000 0.265 144 P C 0.009 177.292 177.300 -0.030 0.000 1.193 144 P CA 0.696 63.776 63.100 -0.034 0.000 0.765 144 P CB 0.449 32.118 31.700 -0.052 0.000 0.823 145 M N 2.204 121.779 119.600 -0.042 0.000 2.662 145 M HA 0.387 4.973 4.480 0.177 0.000 0.310 145 M C -0.571 175.693 176.300 -0.060 0.000 1.204 145 M CA -1.145 54.129 55.300 -0.043 0.000 0.891 145 M CB 1.837 34.409 32.600 -0.046 0.000 1.732 145 M HN 0.074 nan 8.290 nan 0.000 0.467 146 L N 3.608 124.808 121.223 -0.038 0.000 2.282 146 L HA 0.389 4.836 4.340 0.177 0.000 0.287 146 L C -1.158 175.665 176.870 -0.078 0.000 1.075 146 L CA 0.031 54.842 54.840 -0.049 0.000 0.839 146 L CB -0.009 42.043 42.059 -0.011 0.000 1.219 146 L HN 0.424 nan 8.230 nan 0.000 0.434 147 I N 5.762 126.197 120.570 -0.225 0.000 2.307 147 I HA 0.304 4.580 4.170 0.177 0.000 0.287 147 I C 0.118 175.867 176.117 -0.613 0.000 1.054 147 I CA -0.183 60.799 61.300 -0.529 0.000 1.218 147 I CB 0.459 38.084 38.000 -0.624 0.000 1.398 147 I HN 0.658 nan 8.210 nan 0.000 0.475 148 E N 4.881 124.784 120.200 -0.495 0.000 2.288 148 E HA 0.523 4.979 4.350 0.177 0.000 0.268 148 E C -1.047 175.264 176.600 -0.483 0.000 0.885 148 E CA -0.641 55.482 56.400 -0.462 0.000 0.767 148 E CB 1.748 31.372 29.700 -0.126 0.000 1.220 148 E HN 0.317 nan 8.360 nan 0.000 0.427 149 F N 0.625 120.573 119.950 -0.003 0.000 2.683 149 F HA 0.185 4.819 4.527 0.179 0.000 0.306 149 F C 0.952 176.688 175.800 -0.106 0.000 1.102 149 F CA -0.657 57.254 58.000 -0.149 0.000 1.244 149 F CB 0.369 39.114 39.000 -0.426 0.000 1.029 149 F HN 0.533 nan 8.300 nan 0.000 0.545 150 N N 2.074 120.833 118.700 0.098 0.000 2.389 150 N HA 0.198 5.044 4.740 0.177 0.000 0.237 150 N C -0.008 175.560 175.510 0.097 0.000 1.148 150 N CA -0.082 53.017 53.050 0.082 0.000 0.854 150 N CB 0.172 38.686 38.487 0.045 0.000 1.115 150 N HN 0.402 nan 8.380 nan 0.000 0.492 151 I N -3.728 116.938 120.570 0.160 0.000 3.002 151 I HA 0.658 4.934 4.170 0.177 0.000 0.310 151 I C -2.714 173.474 176.117 0.117 0.000 1.087 151 I CA -2.792 58.571 61.300 0.105 0.000 1.017 151 I CB 1.985 40.018 38.000 0.055 0.000 1.226 151 I HN -0.195 nan 8.210 nan 0.000 0.443 152 P HA 0.424 nan 4.420 nan 0.000 0.290 152 P C -1.000 176.170 177.300 -0.217 0.000 1.276 152 P CA -0.272 62.797 63.100 -0.051 0.000 0.808 152 P CB 2.129 33.806 31.700 -0.037 0.000 0.966 153 V N 3.056 122.777 119.914 -0.322 0.000 2.971 153 V HA 0.476 4.703 4.120 0.177 0.000 0.309 153 V C -0.806 175.100 176.094 -0.313 0.000 1.130 153 V CA -0.486 61.529 62.300 -0.475 0.000 0.964 153 V CB 2.476 33.756 31.823 -0.904 0.000 1.029 153 V HN 0.824 nan 8.190 nan 0.000 0.427 154 D N 2.228 122.500 120.400 -0.214 0.000 2.661 154 D HA 0.369 5.115 4.640 0.177 0.000 0.228 154 D C 0.576 176.837 176.300 -0.066 0.000 1.210 154 D CA -0.778 53.151 54.000 -0.117 0.000 0.826 154 D CB 1.580 42.337 40.800 -0.072 0.000 1.542 154 D HN 0.278 nan 8.370 nan 0.000 0.447 155 L N 0.086 121.295 121.223 -0.024 0.000 2.127 155 L HA -0.197 4.250 4.340 0.177 0.000 0.211 155 L C 1.945 178.827 176.870 0.019 0.000 1.089 155 L CA 1.253 56.106 54.840 0.022 0.000 0.757 155 L CB -0.521 41.565 42.059 0.046 0.000 0.899 155 L HN 0.321 nan 8.230 nan 0.000 0.434 156 K N 0.148 120.550 120.400 0.003 0.000 2.063 156 K HA -0.206 4.220 4.320 0.177 0.000 0.208 156 K C 1.900 178.500 176.600 0.001 0.000 1.048 156 K CA 1.198 57.486 56.287 0.003 0.000 0.928 156 K CB -0.495 32.003 32.500 -0.003 0.000 0.713 156 K HN 0.061 nan 8.250 nan 0.000 0.442 157 L N 0.398 121.616 121.223 -0.008 0.000 2.046 157 L HA -0.143 4.303 4.340 0.177 0.000 0.208 157 L C 1.804 178.694 176.870 0.033 0.000 1.077 157 L CA 1.528 56.368 54.840 0.001 0.000 0.747 157 L CB -0.278 41.764 42.059 -0.029 0.000 0.896 157 L HN -0.029 nan 8.230 nan 0.000 0.432 158 V N -0.349 119.596 119.914 0.051 0.000 2.358 158 V HA -0.256 3.970 4.120 0.177 0.000 0.246 158 V C 2.478 178.581 176.094 0.014 0.000 1.047 158 V CA 1.974 64.317 62.300 0.071 0.000 1.035 158 V CB -0.737 31.154 31.823 0.114 0.000 0.658 158 V HN 0.485 nan 8.190 nan 0.000 0.452 159 E N -0.202 120.002 120.200 0.008 0.000 2.153 159 E HA -0.286 4.170 4.350 0.177 0.000 0.194 159 E C 2.284 178.870 176.600 -0.023 0.000 0.988 159 E CA 1.301 57.690 56.400 -0.018 0.000 0.811 159 E CB -0.121 29.576 29.700 -0.004 0.000 0.746 159 E HN 0.658 nan 8.360 nan 0.000 0.466 160 Q N 0.678 120.472 119.800 -0.011 0.000 2.119 160 Q HA -0.194 4.252 4.340 0.177 0.000 0.201 160 Q C 1.861 177.850 176.000 -0.019 0.000 0.972 160 Q CA 1.218 57.014 55.803 -0.012 0.000 0.847 160 Q CB 0.172 28.907 28.738 -0.005 0.000 0.903 160 Q HN 0.322 nan 8.270 nan 0.000 0.433 161 Q N -0.311 119.477 119.800 -0.020 0.000 2.432 161 Q HA 0.043 4.490 4.340 0.177 0.000 0.205 161 Q C -0.088 175.876 176.000 -0.059 0.000 0.945 161 Q CA 0.328 56.109 55.803 -0.037 0.000 0.924 161 Q CB 0.457 29.170 28.738 -0.041 0.000 1.016 161 Q HN 0.311 nan 8.270 nan 0.000 0.503 162 N N 0.719 119.379 118.700 -0.066 0.000 2.813 162 N HA 0.153 4.999 4.740 0.177 0.000 0.282 162 N C -2.333 173.133 175.510 -0.073 0.000 1.748 162 N CA -0.944 52.051 53.050 -0.091 0.000 0.860 162 N CB 1.387 39.784 38.487 -0.150 0.000 1.204 162 N HN 0.016 nan 8.380 nan 0.000 0.490 163 P HA -0.099 nan 4.420 nan 0.000 0.218 163 P C 1.049 178.347 177.300 -0.003 0.000 1.148 163 P CA 1.213 64.300 63.100 -0.022 0.000 0.822 163 P CB 0.429 32.121 31.700 -0.013 0.000 0.784 164 K N -0.948 119.468 120.400 0.026 0.000 2.459 164 K HA 0.090 4.516 4.320 0.177 0.000 0.193 164 K C 0.163 176.844 176.600 0.134 0.000 1.030 164 K CA 0.164 56.512 56.287 0.102 0.000 1.026 164 K CB 0.030 32.665 32.500 0.226 0.000 0.809 164 K HN 0.051 nan 8.250 nan 0.000 0.504 165 V N 2.975 122.911 119.914 0.037 0.000 2.488 165 V HA 0.033 4.260 4.120 0.177 0.000 0.277 165 V C 0.281 176.355 176.094 -0.035 0.000 1.046 165 V CA -0.120 62.177 62.300 -0.005 0.000 0.986 165 V CB 0.761 32.478 31.823 -0.177 0.000 0.989 165 V HN 0.160 nan 8.190 nan 0.000 0.475 166 K N 3.672 124.048 120.400 -0.041 0.000 2.109 166 K HA 0.520 4.946 4.320 0.177 0.000 0.243 166 K C -0.093 176.472 176.600 -0.057 0.000 1.006 166 K CA -0.862 55.392 56.287 -0.056 0.000 0.917 166 K CB 1.051 33.505 32.500 -0.077 0.000 1.081 166 K HN 0.496 nan 8.250 nan 0.000 0.468 167 L N 1.483 122.671 121.223 -0.058 0.000 2.615 167 L HA -0.150 4.296 4.340 0.177 0.000 0.284 167 L C 0.902 177.731 176.870 -0.068 0.000 1.237 167 L CA 1.550 56.353 54.840 -0.062 0.000 0.905 167 L CB -0.190 41.830 42.059 -0.065 0.000 1.149 167 L HN 1.058 nan 8.230 nan 0.000 0.499 168 G N 2.488 111.244 108.800 -0.073 0.000 2.175 168 G HA2 -0.193 3.873 3.960 0.177 0.000 0.244 168 G HA3 -0.193 3.873 3.960 0.177 0.000 0.244 168 G C 0.807 175.674 174.900 -0.055 0.000 0.982 168 G CA 0.063 45.109 45.100 -0.089 0.000 0.641 168 G HN 1.813 nan 8.290 nan 0.000 0.527 169 G N -0.947 107.861 108.800 0.014 0.000 2.248 169 G HA2 -0.145 3.921 3.960 0.177 0.000 0.263 169 G HA3 -0.145 3.921 3.960 0.177 0.000 0.263 169 G C 0.102 175.049 174.900 0.079 0.000 1.082 169 G CA 0.731 45.915 45.100 0.140 0.000 0.863 169 G HN 0.834 nan 8.290 nan 0.000 0.495 170 R N -0.823 119.648 120.500 -0.049 0.000 2.460 170 R HA 0.680 5.126 4.340 0.177 0.000 0.303 170 R C -0.910 175.269 176.300 -0.201 0.000 0.968 170 R CA -0.765 55.239 56.100 -0.159 0.000 0.889 170 R CB 1.731 31.931 30.300 -0.167 0.000 1.123 170 R HN 0.400 nan 8.270 nan 0.000 0.455 171 Y N -0.088 119.878 120.300 -0.556 0.000 2.504 171 Y HA 0.398 5.054 4.550 0.177 0.000 0.344 171 Y C -1.239 174.457 175.900 -0.339 0.000 1.023 171 Y CA -0.356 57.465 58.100 -0.466 0.000 1.020 171 Y CB 2.426 40.529 38.460 -0.595 0.000 1.282 171 Y HN 0.497 nan 8.280 nan 0.000 0.454 172 T N 7.180 121.108 114.554 -1.043 0.000 3.011 172 T HA 0.344 4.800 4.350 0.177 0.000 0.303 172 T C -2.963 171.245 174.700 -0.821 0.000 0.997 172 T CA -1.313 60.388 62.100 -0.666 0.000 1.007 172 T CB 1.711 70.360 68.868 -0.365 0.000 1.017 172 T HN 0.366 nan 8.240 nan 0.000 0.443 173 P HA 0.040 nan 4.420 nan 0.000 0.262 173 P C 1.041 178.241 177.300 -0.166 0.000 1.182 173 P CA -0.122 62.862 63.100 -0.193 0.000 0.761 173 P CB 0.404 32.111 31.700 0.011 0.000 0.795 174 M N 1.734 121.272 119.600 -0.104 0.000 2.516 174 M HA 0.088 4.674 4.480 0.177 0.000 0.259 174 M C 0.211 176.492 176.300 -0.031 0.000 1.146 174 M CA 1.195 56.451 55.300 -0.074 0.000 1.122 174 M CB -0.925 31.639 32.600 -0.060 0.000 1.341 174 M HN 0.116 nan 8.290 nan 0.000 0.478 175 D N 1.198 121.595 120.400 -0.005 0.000 2.363 175 D HA 0.250 4.996 4.640 0.177 0.000 0.214 175 D C 0.549 176.851 176.300 0.002 0.000 1.093 175 D CA -0.159 53.843 54.000 0.002 0.000 0.837 175 D CB -0.371 40.438 40.800 0.016 0.000 0.948 175 D HN 0.600 nan 8.370 nan 0.000 0.507 176 c N -1.648 116.950 118.600 -0.003 0.000 3.253 176 c HA 0.638 5.314 4.570 0.177 0.000 0.342 176 c C -1.111 172.971 174.090 -0.013 0.000 1.306 176 c CA -1.504 54.823 56.329 -0.004 0.000 1.207 176 c CB 0.315 42.830 42.510 0.008 0.000 1.479 176 c HN 0.118 nan 8.230 nan 0.000 0.469 177 I N 2.678 123.236 120.570 -0.019 0.000 2.312 177 I HA 0.428 4.704 4.170 0.177 0.000 0.290 177 I C 0.586 176.682 176.117 -0.036 0.000 1.008 177 I CA 0.285 61.568 61.300 -0.028 0.000 1.226 177 I CB 1.493 39.473 38.000 -0.033 0.000 1.371 177 I HN 0.779 nan 8.210 nan 0.000 0.468 178 S N 7.932 123.616 115.700 -0.026 0.000 2.513 178 S HA 0.396 4.972 4.470 0.177 0.000 0.276 178 S C -1.110 173.424 174.600 -0.110 0.000 1.254 178 S CA -1.266 56.907 58.200 -0.045 0.000 1.053 178 S CB 0.960 64.190 63.200 0.049 0.000 0.958 178 S HN 0.521 nan 8.310 nan 0.000 0.491 179 P HA 0.094 nan 4.420 nan 0.000 0.245 179 P C -0.561 176.582 177.300 -0.262 0.000 1.206 179 P CA 0.261 63.187 63.100 -0.290 0.000 0.781 179 P CB 0.014 31.495 31.700 -0.364 0.000 0.994 180 H N 1.422 120.512 119.070 0.033 0.000 2.690 180 H HA 0.323 4.985 4.556 0.177 0.000 0.289 180 H C 0.101 175.493 175.328 0.106 0.000 1.089 180 H CA -0.310 55.767 56.048 0.047 0.000 1.299 180 H CB 0.640 30.425 29.762 0.038 0.000 1.405 180 H HN 0.078 nan 8.280 nan 0.000 0.463 181 K N 3.385 123.910 120.400 0.209 0.000 2.296 181 K HA 0.327 4.754 4.320 0.177 0.000 0.257 181 K C -0.514 176.290 176.600 0.340 0.000 1.088 181 K CA -0.436 56.025 56.287 0.289 0.000 0.980 181 K CB 1.179 33.798 32.500 0.198 0.000 1.430 181 K HN 0.215 nan 8.250 nan 0.000 0.441 182 V N 1.987 122.101 119.914 0.334 0.000 2.427 182 V HA 0.466 4.693 4.120 0.177 0.000 0.286 182 V C 0.030 176.093 176.094 -0.052 0.000 1.034 182 V CA -1.033 61.331 62.300 0.106 0.000 0.893 182 V CB 1.438 33.331 31.823 0.116 0.000 0.982 182 V HN 0.721 nan 8.190 nan 0.000 0.452 183 A N 5.773 128.264 122.820 -0.549 0.000 2.258 183 A HA 0.816 5.242 4.320 0.177 0.000 0.316 183 A C -0.707 176.746 177.584 -0.218 0.000 1.279 183 A CA -0.403 51.261 52.037 -0.621 0.000 0.876 183 A CB 0.203 18.526 19.000 -1.128 0.000 1.170 183 A HN 0.692 nan 8.150 nan 0.000 0.520 184 I N 4.127 124.717 120.570 0.033 0.000 2.304 184 I HA 0.229 4.505 4.170 0.177 0.000 0.291 184 I C -0.328 175.838 176.117 0.082 0.000 1.018 184 I CA -0.054 61.291 61.300 0.075 0.000 1.260 184 I CB 0.945 39.083 38.000 0.231 0.000 1.390 184 I HN 0.382 nan 8.210 nan 0.000 0.475 185 I N 7.769 128.341 120.570 0.004 0.000 2.321 185 I HA 0.380 4.656 4.170 0.177 0.000 0.291 185 I C 0.002 176.172 176.117 0.088 0.000 0.998 185 I CA -0.521 60.824 61.300 0.076 0.000 1.227 185 I CB 0.893 38.962 38.000 0.115 0.000 1.368 185 I HN 0.384 nan 8.210 nan 0.000 0.466 186 I N 8.436 129.024 120.570 0.031 0.000 2.382 186 I HA 0.288 4.565 4.170 0.177 0.000 0.285 186 I C -2.225 173.959 176.117 0.112 0.000 1.007 186 I CA -1.828 59.464 61.300 -0.014 0.000 1.142 186 I CB 2.126 39.963 38.000 -0.272 0.000 1.289 186 I HN 0.278 nan 8.210 nan 0.000 0.453 187 P HA 0.193 nan 4.420 nan 0.000 0.276 187 P C -1.113 176.445 177.300 0.431 0.000 1.230 187 P CA 0.083 63.348 63.100 0.276 0.000 0.776 187 P CB 0.987 32.833 31.700 0.244 0.000 0.888 188 F N 3.128 123.232 119.950 0.256 0.000 2.619 188 F HA 0.629 5.262 4.527 0.177 0.000 0.308 188 F C -0.990 174.919 175.800 0.183 0.000 1.097 188 F CA -0.900 57.190 58.000 0.150 0.000 0.953 188 F CB 2.355 41.377 39.000 0.035 0.000 1.287 188 F HN 0.288 nan 8.300 nan 0.000 0.446 189 R N 4.437 124.549 120.500 -0.645 0.000 2.658 189 R HA 0.249 4.696 4.340 0.177 0.000 0.287 189 R C -1.053 174.783 176.300 -0.774 0.000 1.209 189 R CA -0.466 55.341 56.100 -0.487 0.000 1.046 189 R CB 0.772 31.002 30.300 -0.117 0.000 1.247 189 R HN 0.808 nan 8.270 nan 0.000 0.405 190 N N 2.506 120.825 118.700 -0.636 0.000 2.714 190 N HA -0.181 4.666 4.740 0.177 0.000 0.253 190 N C -1.120 174.077 175.510 -0.522 0.000 1.024 190 N CA 0.795 53.602 53.050 -0.407 0.000 0.726 190 N CB -0.018 38.331 38.487 -0.230 0.000 0.908 190 N HN 0.655 nan 8.380 nan 0.000 0.542 191 R N 0.427 120.475 120.500 -0.752 0.000 2.688 191 R HA 0.124 4.571 4.340 0.177 0.000 0.396 191 R C 0.961 177.277 176.300 0.027 0.000 1.081 191 R CA -0.379 55.439 56.100 -0.470 0.000 1.093 191 R CB 0.408 30.334 30.300 -0.622 0.000 1.338 191 R HN 0.351 nan 8.270 nan 0.000 0.613 192 Q N 1.393 121.296 119.800 0.172 0.000 2.135 192 Q HA -0.203 4.243 4.340 0.177 0.000 0.204 192 Q C 1.638 177.739 176.000 0.168 0.000 0.981 192 Q CA 2.057 58.001 55.803 0.236 0.000 0.856 192 Q CB 0.208 29.044 28.738 0.163 0.000 0.902 192 Q HN 0.268 nan 8.270 nan 0.000 0.425 193 E N -0.994 119.294 120.200 0.147 0.000 2.058 193 E HA -0.207 4.249 4.350 0.177 0.000 0.194 193 E C 1.688 178.522 176.600 0.391 0.000 0.997 193 E CA 1.703 58.242 56.400 0.231 0.000 0.801 193 E CB -0.278 29.554 29.700 0.220 0.000 0.746 193 E HN 0.549 nan 8.360 nan 0.000 0.450 194 H N 0.026 119.183 119.070 0.144 0.000 2.353 194 H HA -0.068 4.594 4.556 0.177 0.000 0.300 194 H C 2.047 177.515 175.328 0.233 0.000 1.090 194 H CA 1.314 57.452 56.048 0.149 0.000 1.327 194 H CB -0.533 29.251 29.762 0.036 0.000 1.383 194 H HN 0.164 nan 8.280 nan 0.000 0.508 195 L N 0.662 122.073 121.223 0.314 0.000 2.042 195 L HA -0.256 4.191 4.340 0.177 0.000 0.210 195 L C 1.975 178.962 176.870 0.195 0.000 1.076 195 L CA 1.711 56.652 54.840 0.169 0.000 0.749 195 L CB -0.245 41.795 42.059 -0.032 0.000 0.893 195 L HN 0.313 nan 8.230 nan 0.000 0.432 196 K N -0.922 119.571 120.400 0.156 0.000 2.032 196 K HA -0.241 4.185 4.320 0.177 0.000 0.209 196 K C 1.960 178.631 176.600 0.119 0.000 1.048 196 K CA 1.922 58.251 56.287 0.070 0.000 0.927 196 K CB -0.418 32.040 32.500 -0.070 0.000 0.712 196 K HN 0.288 nan 8.250 nan 0.000 0.441 197 Y N -0.759 119.681 120.300 0.234 0.000 2.242 197 Y HA -0.237 4.419 4.550 0.177 0.000 0.291 197 Y C 2.311 178.493 175.900 0.470 0.000 1.137 197 Y CA 1.115 59.424 58.100 0.348 0.000 1.181 197 Y CB -0.363 38.304 38.460 0.346 0.000 0.989 197 Y HN 0.244 nan 8.280 nan 0.000 0.527 198 W N 0.622 122.128 121.300 0.344 0.000 2.333 198 W HA -0.236 4.532 4.660 0.180 0.000 0.316 198 W C 1.819 178.435 176.519 0.161 0.000 1.215 198 W CA 1.947 59.431 57.345 0.232 0.000 1.278 198 W CB -0.452 29.078 29.460 0.118 0.000 1.154 198 W HN -0.031 nan 8.180 nan 0.000 0.486 199 L N -0.764 120.759 121.223 0.501 0.000 2.083 199 L HA -0.257 4.189 4.340 0.177 0.000 0.209 199 L C 2.410 179.395 176.870 0.192 0.000 1.083 199 L CA 1.591 56.642 54.840 0.352 0.000 0.752 199 L CB -1.418 40.870 42.059 0.381 0.000 0.899 199 L HN 0.088 nan 8.230 nan 0.000 0.433 200 Y N -0.016 120.309 120.300 0.041 0.000 2.081 200 Y HA -0.349 4.307 4.550 0.177 0.000 0.280 200 Y C 2.373 178.140 175.900 -0.221 0.000 1.163 200 Y CA 1.721 59.745 58.100 -0.127 0.000 1.135 200 Y CB -0.568 37.742 38.460 -0.250 0.000 0.970 200 Y HN 0.050 nan 8.280 nan 0.000 0.498 201 Y N -1.539 118.675 120.300 -0.142 0.000 2.269 201 Y HA -0.142 4.514 4.550 0.177 0.000 0.294 201 Y C 2.363 178.006 175.900 -0.429 0.000 1.120 201 Y CA 0.594 58.505 58.100 -0.315 0.000 1.159 201 Y CB -0.200 38.170 38.460 -0.150 0.000 1.024 201 Y HN 0.086 nan 8.280 nan 0.000 0.532 202 L N -0.634 120.320 121.223 -0.448 0.000 2.109 202 L HA -0.200 4.246 4.340 0.177 0.000 0.207 202 L C 2.225 178.765 176.870 -0.549 0.000 1.086 202 L CA 1.734 56.133 54.840 -0.736 0.000 0.760 202 L CB -1.300 39.863 42.059 -1.494 0.000 0.910 202 L HN 0.396 nan 8.230 nan 0.000 0.437 203 H N -0.016 118.862 119.070 -0.319 0.000 2.319 203 H HA -0.094 4.568 4.556 0.178 0.000 0.299 203 H C -0.327 174.861 175.328 -0.234 0.000 1.092 203 H CA 1.639 57.574 56.048 -0.188 0.000 1.302 203 H CB -1.227 28.507 29.762 -0.047 0.000 1.373 203 H HN 0.248 nan 8.280 nan 0.000 0.497 204 P HA -0.093 nan 4.420 nan 0.000 0.216 204 P C 1.802 178.981 177.300 -0.202 0.000 1.153 204 P CA 1.053 64.047 63.100 -0.177 0.000 0.848 204 P CB -0.076 31.495 31.700 -0.215 0.000 0.787 205 I N -1.298 119.119 120.570 -0.255 0.000 2.179 205 I HA -0.236 4.040 4.170 0.177 0.000 0.242 205 I C 2.240 178.182 176.117 -0.292 0.000 1.088 205 I CA 1.430 62.566 61.300 -0.273 0.000 1.357 205 I CB -0.769 37.018 38.000 -0.355 0.000 1.051 205 I HN -0.115 nan 8.210 nan 0.000 0.409 206 L N -0.016 120.965 121.223 -0.404 0.000 2.083 206 L HA -0.252 4.194 4.340 0.177 0.000 0.209 206 L C 2.627 179.391 176.870 -0.177 0.000 1.083 206 L CA 1.450 56.022 54.840 -0.447 0.000 0.752 206 L CB -0.631 40.823 42.059 -1.010 0.000 0.899 206 L HN 0.330 nan 8.230 nan 0.000 0.433 207 Q N -0.428 119.273 119.800 -0.165 0.000 2.079 207 Q HA -0.147 4.300 4.340 0.177 0.000 0.200 207 Q C 2.386 178.337 176.000 -0.082 0.000 0.974 207 Q CA 1.174 56.844 55.803 -0.221 0.000 0.840 207 Q CB -0.030 28.434 28.738 -0.456 0.000 0.898 207 Q HN 0.405 nan 8.270 nan 0.000 0.430 208 R N 0.497 120.936 120.500 -0.101 0.000 2.152 208 R HA -0.119 4.327 4.340 0.177 0.000 0.232 208 R C 1.725 178.003 176.300 -0.036 0.000 1.117 208 R CA 0.997 57.059 56.100 -0.063 0.000 0.981 208 R CB -0.034 30.214 30.300 -0.087 0.000 0.870 208 R HN 0.399 nan 8.270 nan 0.000 0.451 209 Q N 0.563 120.338 119.800 -0.042 0.000 2.444 209 Q HA -0.022 4.424 4.340 0.177 0.000 0.206 209 Q C -0.338 175.706 176.000 0.073 0.000 0.948 209 Q CA 0.030 55.827 55.803 -0.011 0.000 0.946 209 Q CB 0.331 29.044 28.738 -0.042 0.000 1.027 209 Q HN 0.259 nan 8.270 nan 0.000 0.513 210 Q N 0.328 120.201 119.800 0.122 0.000 2.452 210 Q HA -0.199 4.247 4.340 0.177 0.000 0.318 210 Q C -0.979 175.176 176.000 0.258 0.000 1.386 210 Q CA 0.332 56.257 55.803 0.203 0.000 0.872 210 Q CB -1.851 26.969 28.738 0.137 0.000 1.151 210 Q HN 0.404 nan 8.270 nan 0.000 0.417 211 L N -0.325 121.102 121.223 0.341 0.000 2.352 211 L HA 0.506 4.952 4.340 0.177 0.000 0.269 211 L C 0.401 177.546 176.870 0.459 0.000 1.034 211 L CA -0.978 54.091 54.840 0.382 0.000 0.806 211 L CB 0.961 43.224 42.059 0.340 0.000 1.244 211 L HN -0.030 nan 8.230 nan 0.000 0.447 212 D N 1.377 121.973 120.400 0.326 0.000 2.467 212 D HA 0.283 5.029 4.640 0.177 0.000 0.220 212 D C -1.151 175.326 176.300 0.294 0.000 1.103 212 D CA -0.083 54.029 54.000 0.186 0.000 0.886 212 D CB 0.183 41.068 40.800 0.142 0.000 1.025 212 D HN 0.326 nan 8.370 nan 0.000 0.514 213 Y N 0.745 121.177 120.300 0.219 0.000 2.634 213 Y HA 0.869 5.525 4.550 0.177 0.000 0.340 213 Y C -0.324 175.718 175.900 0.238 0.000 1.058 213 Y CA -1.406 56.843 58.100 0.248 0.000 1.081 213 Y CB 1.291 39.872 38.460 0.201 0.000 1.295 213 Y HN 0.207 nan 8.280 nan 0.000 0.487 214 G N 1.539 110.602 108.800 0.438 0.000 2.667 214 G HA2 0.614 4.680 3.960 0.177 0.000 0.298 214 G HA3 0.614 4.680 3.960 0.177 0.000 0.298 214 G C -2.069 172.973 174.900 0.236 0.000 1.377 214 G CA -0.976 44.283 45.100 0.266 0.000 0.964 214 G HN 0.552 nan 8.290 nan 0.000 0.493 215 I N 1.151 121.748 120.570 0.044 0.000 2.354 215 I HA 0.394 4.670 4.170 0.177 0.000 0.292 215 I C -1.153 174.805 176.117 -0.264 0.000 0.989 215 I CA -1.182 60.147 61.300 0.048 0.000 1.188 215 I CB 1.087 39.208 38.000 0.200 0.000 1.342 215 I HN 0.371 nan 8.210 nan 0.000 0.457 216 Y N 4.783 125.116 120.300 0.054 0.000 2.331 216 Y HA 0.448 5.105 4.550 0.177 0.000 0.334 216 Y C 0.066 175.961 175.900 -0.009 0.000 0.960 216 Y CA -0.937 57.194 58.100 0.051 0.000 1.130 216 Y CB 2.017 40.498 38.460 0.034 0.000 1.164 216 Y HN 0.181 nan 8.280 nan 0.000 0.458 217 V N 5.729 125.705 119.914 0.104 0.000 2.333 217 V HA 0.296 4.522 4.120 0.177 0.000 0.274 217 V C -0.253 175.883 176.094 0.069 0.000 1.028 217 V CA -0.650 61.628 62.300 -0.037 0.000 0.851 217 V CB 0.729 32.383 31.823 -0.281 0.000 1.000 217 V HN 0.514 nan 8.190 nan 0.000 0.456 218 I N 4.475 125.114 120.570 0.115 0.000 2.287 218 I HA 0.278 4.555 4.170 0.177 0.000 0.290 218 I C 0.273 176.517 176.117 0.212 0.000 1.069 218 I CA -0.202 61.182 61.300 0.141 0.000 1.237 218 I CB 0.437 38.500 38.000 0.105 0.000 1.418 218 I HN 0.544 nan 8.210 nan 0.000 0.481 219 N N 5.581 124.415 118.700 0.224 0.000 2.419 219 N HA 0.074 4.921 4.740 0.177 0.000 0.264 219 N C -0.208 175.448 175.510 0.244 0.000 1.031 219 N CA -0.189 53.056 53.050 0.324 0.000 0.951 219 N CB 0.938 39.617 38.487 0.321 0.000 1.101 219 N HN 0.502 nan 8.380 nan 0.000 0.488 220 Q N 2.998 122.954 119.800 0.261 0.000 2.323 220 Q HA 0.413 4.859 4.340 0.177 0.000 0.257 220 Q C -0.593 175.522 176.000 0.192 0.000 1.022 220 Q CA -0.723 55.203 55.803 0.205 0.000 0.919 220 Q CB 0.457 29.330 28.738 0.226 0.000 1.220 220 Q HN 0.728 nan 8.270 nan 0.000 0.427 221 A N 3.471 126.390 122.820 0.165 0.000 2.366 221 A HA 0.694 5.120 4.320 0.177 0.000 0.249 221 A C 0.597 178.261 177.584 0.133 0.000 1.084 221 A CA 0.591 52.713 52.037 0.142 0.000 0.794 221 A CB 0.102 19.180 19.000 0.129 0.000 1.034 221 A HN 1.141 nan 8.150 nan 0.000 0.491 222 G N 0.251 109.116 108.800 0.109 0.000 2.728 222 G HA2 -0.034 4.033 3.960 0.177 0.000 0.294 222 G HA3 -0.034 4.033 3.960 0.177 0.000 0.294 222 G C -0.212 174.745 174.900 0.095 0.000 1.342 222 G CA 0.084 45.241 45.100 0.094 0.000 0.866 222 G HN 0.779 nan 8.290 nan 0.000 0.534 223 E N -0.079 120.168 120.200 0.079 0.000 2.651 223 E HA 0.254 4.710 4.350 0.177 0.000 0.208 223 E C 1.350 178.001 176.600 0.085 0.000 0.997 223 E CA 0.567 57.012 56.400 0.075 0.000 1.020 223 E CB 0.474 30.203 29.700 0.047 0.000 1.052 223 E HN 0.882 nan 8.360 nan 0.000 0.465 224 S N -0.160 115.603 115.700 0.105 0.000 2.617 224 S HA 0.291 4.868 4.470 0.177 0.000 0.259 224 S C 0.851 175.569 174.600 0.196 0.000 1.301 224 S CA -0.567 57.696 58.200 0.104 0.000 0.984 224 S CB 0.838 64.079 63.200 0.068 0.000 0.954 224 S HN 0.077 nan 8.310 nan 0.000 0.572 225 M N 1.448 121.182 119.600 0.224 0.000 2.251 225 M HA 0.130 4.716 4.480 0.177 0.000 0.343 225 M C -0.122 176.417 176.300 0.399 0.000 1.245 225 M CA 0.028 55.507 55.300 0.298 0.000 1.061 225 M CB -0.255 32.528 32.600 0.305 0.000 1.723 225 M HN 0.685 nan 8.290 nan 0.000 0.449 226 F N 3.981 124.021 119.950 0.150 0.000 2.578 226 F HA 0.014 4.651 4.527 0.183 0.000 0.381 226 F C 0.507 176.334 175.800 0.045 0.000 1.069 226 F CA 0.216 58.270 58.000 0.089 0.000 1.231 226 F CB 0.081 39.099 39.000 0.030 0.000 1.086 226 F HN 0.473 nan 8.300 nan 0.000 0.564 227 N N 6.437 124.775 118.700 -0.602 0.000 2.898 227 N HA 0.139 4.985 4.740 0.177 0.000 0.245 227 N C 1.160 176.185 175.510 -0.808 0.000 1.185 227 N CA -0.246 52.404 53.050 -0.667 0.000 0.879 227 N CB 0.215 38.176 38.487 -0.876 0.000 1.157 227 N HN 0.864 nan 8.380 nan 0.000 0.503 228 R N 2.205 122.240 120.500 -0.774 0.000 2.094 228 R HA -0.186 4.261 4.340 0.177 0.000 0.239 228 R C 1.576 177.700 176.300 -0.293 0.000 1.137 228 R CA 2.234 58.026 56.100 -0.514 0.000 0.943 228 R CB -0.125 30.076 30.300 -0.165 0.000 0.850 228 R HN 0.466 nan 8.270 nan 0.000 0.433 229 A N 0.898 123.558 122.820 -0.267 0.000 1.902 229 A HA -0.215 4.211 4.320 0.177 0.000 0.217 229 A C 2.116 179.652 177.584 -0.080 0.000 1.181 229 A CA 1.787 53.729 52.037 -0.159 0.000 0.623 229 A CB -0.503 18.371 19.000 -0.209 0.000 0.818 229 A HN 0.456 nan 8.150 nan 0.000 0.443 230 K N -0.383 119.892 120.400 -0.209 0.000 2.148 230 K HA 0.021 4.447 4.320 0.177 0.000 0.204 230 K C 1.757 178.267 176.600 -0.149 0.000 1.050 230 K CA 0.972 57.152 56.287 -0.178 0.000 0.942 230 K CB -0.264 32.064 32.500 -0.287 0.000 0.724 230 K HN 0.481 nan 8.250 nan 0.000 0.446 231 L N 0.819 121.934 121.223 -0.181 0.000 2.141 231 L HA -0.144 4.302 4.340 0.177 0.000 0.209 231 L C 2.195 179.058 176.870 -0.012 0.000 1.094 231 L CA 0.779 55.550 54.840 -0.115 0.000 0.763 231 L CB -0.303 41.684 42.059 -0.120 0.000 0.908 231 L HN 0.200 nan 8.230 nan 0.000 0.437 232 L N -0.449 120.806 121.223 0.052 0.000 2.093 232 L HA -0.187 4.259 4.340 0.177 0.000 0.208 232 L C 2.326 179.283 176.870 0.145 0.000 1.085 232 L CA 0.854 55.816 54.840 0.203 0.000 0.755 232 L CB -0.637 41.575 42.059 0.256 0.000 0.904 232 L HN 0.350 nan 8.230 nan 0.000 0.435 233 N N -0.037 118.700 118.700 0.062 0.000 2.084 233 N HA -0.140 4.707 4.740 0.177 0.000 0.190 233 N C 1.931 177.450 175.510 0.016 0.000 1.030 233 N CA 1.194 54.274 53.050 0.050 0.000 0.849 233 N CB -0.485 38.018 38.487 0.027 0.000 1.012 233 N HN 0.069 nan 8.380 nan 0.000 0.423 234 V N 0.973 120.810 119.914 -0.129 0.000 2.332 234 V HA -0.205 4.021 4.120 0.177 0.000 0.248 234 V C 2.421 178.436 176.094 -0.131 0.000 1.055 234 V CA 2.084 64.184 62.300 -0.333 0.000 1.038 234 V CB -1.304 30.207 31.823 -0.520 0.000 0.651 234 V HN 0.365 nan 8.190 nan 0.000 0.450 235 G N -0.827 107.955 108.800 -0.030 0.000 2.446 235 G HA2 -0.340 3.727 3.960 0.177 0.000 0.217 235 G HA3 -0.340 3.727 3.960 0.177 0.000 0.217 235 G C 1.540 176.403 174.900 -0.062 0.000 1.168 235 G CA 1.117 46.215 45.100 -0.004 0.000 0.771 235 G HN 0.495 nan 8.290 nan 0.000 0.551 236 F N 1.600 121.412 119.950 -0.229 0.000 2.065 236 F HA -0.095 4.539 4.527 0.179 0.000 0.298 236 F C 2.617 178.243 175.800 -0.291 0.000 1.112 236 F CA 2.421 60.117 58.000 -0.506 0.000 1.212 236 F CB -0.213 38.224 39.000 -0.938 0.000 0.975 236 F HN 0.153 nan 8.300 nan 0.000 0.476 237 K N -0.025 120.345 120.400 -0.050 0.000 2.026 237 K HA -0.186 4.240 4.320 0.177 0.000 0.208 237 K C 2.067 178.635 176.600 -0.055 0.000 1.048 237 K CA 1.718 57.982 56.287 -0.039 0.000 0.929 237 K CB -0.210 32.404 32.500 0.189 0.000 0.713 237 K HN 0.233 nan 8.250 nan 0.000 0.439 238 E N 0.303 120.486 120.200 -0.027 0.000 2.106 238 E HA -0.150 4.306 4.350 0.177 0.000 0.192 238 E C 1.960 178.493 176.600 -0.111 0.000 0.984 238 E CA 1.132 57.528 56.400 -0.007 0.000 0.806 238 E CB -0.221 29.500 29.700 0.035 0.000 0.750 238 E HN 0.440 nan 8.360 nan 0.000 0.458 239 A N 1.187 123.806 122.820 -0.334 0.000 1.933 239 A HA -0.118 4.309 4.320 0.177 0.000 0.218 239 A C 2.311 179.906 177.584 0.019 0.000 1.175 239 A CA 0.947 52.672 52.037 -0.520 0.000 0.628 239 A CB -0.674 17.792 19.000 -0.890 0.000 0.814 239 A HN 0.187 nan 8.150 nan 0.000 0.444 240 L N -0.910 120.295 121.223 -0.030 0.000 2.456 240 L HA -0.121 4.326 4.340 0.177 0.000 0.224 240 L C 2.216 179.102 176.870 0.026 0.000 1.148 240 L CA 0.965 55.817 54.840 0.020 0.000 0.825 240 L CB -0.233 41.720 42.059 -0.176 0.000 0.937 240 L HN 0.365 nan 8.230 nan 0.000 0.450 241 K N -0.527 119.893 120.400 0.033 0.000 2.296 241 K HA -0.098 4.329 4.320 0.177 0.000 0.200 241 K C 1.206 177.857 176.600 0.086 0.000 1.048 241 K CA 0.714 57.032 56.287 0.052 0.000 0.966 241 K CB 0.103 32.640 32.500 0.062 0.000 0.754 241 K HN 0.226 nan 8.250 nan 0.000 0.466 242 D N -0.920 119.568 120.400 0.146 0.000 2.197 242 D HA -0.012 4.734 4.640 0.177 0.000 0.212 242 D C -0.210 176.199 176.300 0.183 0.000 0.963 242 D CA 1.051 55.167 54.000 0.193 0.000 0.864 242 D CB 0.327 41.332 40.800 0.342 0.000 1.009 242 D HN -0.022 nan 8.370 nan 0.000 0.479 243 Y N 0.354 120.600 120.300 -0.090 0.000 2.609 243 Y HA 0.161 4.817 4.550 0.176 0.000 0.336 243 Y C -1.365 174.325 175.900 -0.349 0.000 1.129 243 Y CA -1.409 56.493 58.100 -0.330 0.000 1.040 243 Y CB 1.378 39.429 38.460 -0.683 0.000 1.310 243 Y HN -0.210 nan 8.280 nan 0.000 0.460 244 D N 2.574 122.568 120.400 -0.676 0.000 2.619 244 D HA 0.067 4.813 4.640 0.177 0.000 0.224 244 D C -0.762 175.303 176.300 -0.392 0.000 1.133 244 D CA 0.069 53.809 54.000 -0.432 0.000 1.017 244 D CB -1.070 39.515 40.800 -0.359 0.000 1.077 244 D HN 0.348 nan 8.370 nan 0.000 0.503 245 Y N 1.368 121.600 120.300 -0.114 0.000 2.480 245 Y HA 0.013 4.670 4.550 0.179 0.000 0.338 245 Y C 1.758 177.558 175.900 -0.166 0.000 1.220 245 Y CA -0.157 57.855 58.100 -0.147 0.000 1.430 245 Y CB 0.638 38.903 38.460 -0.324 0.000 1.311 245 Y HN 0.302 nan 8.280 nan 0.000 0.575 246 N N -0.133 118.567 118.700 0.000 0.000 2.159 246 N HA 0.139 4.985 4.740 0.177 0.000 0.217 246 N C -1.002 174.525 175.510 0.028 0.000 1.223 246 N CA -0.197 52.886 53.050 0.055 0.000 0.896 246 N CB 0.484 39.008 38.487 0.061 0.000 1.064 246 N HN 0.393 nan 8.380 nan 0.000 0.518 247 c N 0.207 118.652 118.600 -0.258 0.000 2.880 247 c HA 0.758 5.434 4.570 0.177 0.000 0.320 247 c C -2.072 171.582 174.090 -0.726 0.000 1.176 247 c CA -0.962 55.238 56.329 -0.214 0.000 1.390 247 c CB -0.041 42.448 42.510 -0.034 0.000 1.846 247 c HN 0.245 nan 8.230 nan 0.000 0.478 248 F N 4.247 124.162 119.950 -0.058 0.000 2.539 248 F HA 0.589 5.224 4.527 0.180 0.000 0.318 248 F C -0.025 175.489 175.800 -0.476 0.000 1.135 248 F CA -0.741 57.045 58.000 -0.357 0.000 0.915 248 F CB 1.990 40.694 39.000 -0.494 0.000 1.176 248 F HN 0.319 nan 8.300 nan 0.000 0.440 249 V N 4.344 124.042 119.914 -0.360 0.000 2.347 249 V HA 0.350 4.577 4.120 0.177 0.000 0.280 249 V C -0.672 175.233 176.094 -0.314 0.000 1.021 249 V CA -0.796 61.362 62.300 -0.237 0.000 0.847 249 V CB 0.893 32.671 31.823 -0.075 0.000 0.990 249 V HN 0.479 nan 8.190 nan 0.000 0.444 250 F N 3.319 123.348 119.950 0.132 0.000 2.371 250 F HA 0.585 5.223 4.527 0.185 0.000 0.363 250 F C 0.640 176.479 175.800 0.066 0.000 1.122 250 F CA -0.054 58.024 58.000 0.131 0.000 1.129 250 F CB 1.623 40.748 39.000 0.208 0.000 1.173 250 F HN 0.429 nan 8.300 nan 0.000 0.489 251 S N 2.541 118.365 115.700 0.207 0.000 2.538 251 S HA 0.386 4.963 4.470 0.177 0.000 0.288 251 S C -0.819 173.854 174.600 0.121 0.000 1.108 251 S CA -0.958 57.348 58.200 0.176 0.000 0.971 251 S CB 0.805 64.185 63.200 0.299 0.000 1.041 251 S HN 0.470 nan 8.310 nan 0.000 0.483 252 D N 2.330 122.804 120.400 0.123 0.000 2.368 252 D HA 0.044 4.790 4.640 0.177 0.000 0.240 252 D C 1.243 177.579 176.300 0.059 0.000 1.169 252 D CA -0.113 53.943 54.000 0.094 0.000 0.906 252 D CB 1.292 42.144 40.800 0.086 0.000 1.187 252 D HN 0.308 nan 8.370 nan 0.000 0.435 253 V N 1.164 121.090 119.914 0.020 0.000 3.217 253 V HA -0.154 4.073 4.120 0.177 0.000 0.264 253 V C 0.645 176.830 176.094 0.153 0.000 1.135 253 V CA 1.389 63.666 62.300 -0.039 0.000 1.142 253 V CB -0.321 31.535 31.823 0.054 0.000 0.754 253 V HN 0.488 nan 8.190 nan 0.000 0.484 254 D N -0.738 119.748 120.400 0.144 0.000 2.424 254 D HA 0.158 4.904 4.640 0.177 0.000 0.220 254 D C 0.127 176.446 176.300 0.031 0.000 1.150 254 D CA -0.031 54.002 54.000 0.055 0.000 0.831 254 D CB -0.250 40.548 40.800 -0.004 0.000 0.981 254 D HN 0.411 nan 8.370 nan 0.000 0.500 255 L N 1.009 122.342 121.223 0.183 0.000 2.325 255 L HA 0.454 4.900 4.340 0.177 0.000 0.281 255 L C -0.644 176.345 176.870 0.199 0.000 1.004 255 L CA -0.864 54.061 54.840 0.142 0.000 0.823 255 L CB 1.893 44.023 42.059 0.118 0.000 1.236 255 L HN -0.079 nan 8.230 nan 0.000 0.415 256 I N 4.963 125.594 120.570 0.100 0.000 2.406 256 I HA 0.412 4.688 4.170 0.177 0.000 0.290 256 I C -2.218 173.885 176.117 -0.024 0.000 0.999 256 I CA -2.218 59.082 61.300 -0.001 0.000 1.124 256 I CB 1.998 39.977 38.000 -0.034 0.000 1.289 256 I HN 0.300 nan 8.210 nan 0.000 0.441 257 P HA 0.290 nan 4.420 nan 0.000 0.275 257 P C -0.027 177.233 177.300 -0.068 0.000 1.228 257 P CA -0.375 62.723 63.100 -0.004 0.000 0.786 257 P CB 1.314 33.042 31.700 0.048 0.000 0.927 258 M N 0.808 120.392 119.600 -0.026 0.000 2.441 258 M HA 0.129 4.716 4.480 0.177 0.000 0.244 258 M C 0.482 176.761 176.300 -0.035 0.000 1.122 258 M CA 0.505 55.776 55.300 -0.048 0.000 1.041 258 M CB -0.153 32.441 32.600 -0.010 0.000 1.438 258 M HN 0.404 nan 8.290 nan 0.000 0.484 259 N N 0.667 119.363 118.700 -0.007 0.000 2.371 259 N HA 0.071 4.918 4.740 0.177 0.000 0.291 259 N C -0.404 175.138 175.510 0.053 0.000 1.053 259 N CA -0.345 52.718 53.050 0.022 0.000 0.870 259 N CB 1.284 39.784 38.487 0.022 0.000 1.503 259 N HN 0.012 nan 8.380 nan 0.000 0.485 260 D N 1.512 121.951 120.400 0.065 0.000 2.352 260 D HA -0.104 4.643 4.640 0.177 0.000 0.232 260 D C 0.444 176.779 176.300 0.058 0.000 1.055 260 D CA 0.900 54.915 54.000 0.024 0.000 0.891 260 D CB -0.205 40.573 40.800 -0.038 0.000 0.897 260 D HN 0.628 nan 8.370 nan 0.000 0.529 261 H N -0.519 118.557 119.070 0.009 0.000 2.548 261 H HA 0.056 4.718 4.556 0.177 0.000 0.265 261 H C 0.265 175.632 175.328 0.064 0.000 0.969 261 H CA 0.006 56.075 56.048 0.035 0.000 1.155 261 H CB 0.312 30.090 29.762 0.028 0.000 1.394 261 H HN 0.044 nan 8.280 nan 0.000 0.570 262 N N 2.000 120.801 118.700 0.169 0.000 2.807 262 N HA -0.028 4.818 4.740 0.177 0.000 0.259 262 N C -0.773 174.871 175.510 0.223 0.000 1.149 262 N CA -0.025 53.121 53.050 0.160 0.000 1.042 262 N CB 0.014 38.585 38.487 0.139 0.000 1.367 262 N HN 0.002 nan 8.380 nan 0.000 0.516 263 T N 3.191 117.876 114.554 0.218 0.000 2.867 263 T HA -0.042 4.415 4.350 0.177 0.000 0.297 263 T C 0.308 175.191 174.700 0.306 0.000 0.989 263 T CA 0.285 62.519 62.100 0.223 0.000 1.159 263 T CB 0.091 69.058 68.868 0.164 0.000 0.928 263 T HN 0.222 nan 8.240 nan 0.000 0.538 264 Y N 4.841 125.136 120.300 -0.007 0.000 2.724 264 Y HA 0.237 4.894 4.550 0.178 0.000 0.354 264 Y C 1.235 177.114 175.900 -0.034 0.000 1.270 264 Y CA -0.869 57.226 58.100 -0.009 0.000 1.902 264 Y CB -0.753 37.670 38.460 -0.062 0.000 1.981 264 Y HN 0.588 nan 8.280 nan 0.000 0.428 265 R N -1.582 118.949 120.500 0.052 0.000 2.906 265 R HA 0.804 5.251 4.340 0.177 0.000 0.258 265 R C -1.371 174.907 176.300 -0.037 0.000 1.156 265 R CA -0.784 55.238 56.100 -0.129 0.000 0.996 265 R CB 0.525 30.487 30.300 -0.563 0.000 1.259 265 R HN 0.136 nan 8.270 nan 0.000 0.462 266 c N 0.435 118.958 118.600 -0.127 0.000 2.364 266 c HA 0.703 5.380 4.570 0.177 0.000 0.356 266 c C -0.620 173.380 174.090 -0.150 0.000 1.201 266 c CA -0.262 56.097 56.329 0.051 0.000 2.227 266 c CB 0.043 42.623 42.510 0.116 0.000 2.387 266 c HN 0.551 nan 8.230 nan 0.000 0.546 267 F N 0.138 120.147 119.950 0.097 0.000 2.740 267 F HA 0.373 5.005 4.527 0.176 0.000 0.357 267 F C 1.615 177.480 175.800 0.108 0.000 1.141 267 F CA -0.566 57.492 58.000 0.097 0.000 1.044 267 F CB 0.638 39.690 39.000 0.087 0.000 1.430 267 F HN 0.557 nan 8.300 nan 0.000 0.518 268 S N -0.980 114.902 115.700 0.304 0.000 2.507 268 S HA 0.025 4.602 4.470 0.177 0.000 0.235 268 S C 0.219 174.926 174.600 0.177 0.000 0.988 268 S CA 0.671 58.989 58.200 0.195 0.000 0.944 268 S CB -0.301 62.995 63.200 0.160 0.000 0.762 268 S HN 0.514 nan 8.310 nan 0.000 0.526 269 Q N 0.535 120.461 119.800 0.210 0.000 2.416 269 Q HA 0.515 4.962 4.340 0.177 0.000 0.281 269 Q C -3.195 172.931 176.000 0.209 0.000 1.067 269 Q CA -2.402 53.498 55.803 0.161 0.000 0.809 269 Q CB 1.468 30.272 28.738 0.110 0.000 1.418 269 Q HN 0.014 nan 8.270 nan 0.000 0.411 270 P HA -0.011 nan 4.420 nan 0.000 0.263 270 P C -0.503 176.994 177.300 0.329 0.000 1.175 270 P CA 0.301 63.574 63.100 0.288 0.000 0.761 270 P CB 0.456 32.275 31.700 0.199 0.000 0.794 271 R N 2.557 123.278 120.500 0.368 0.000 2.338 271 R HA 0.278 4.724 4.340 0.177 0.000 0.317 271 R C -0.650 175.795 176.300 0.241 0.000 0.968 271 R CA -0.398 55.844 56.100 0.237 0.000 0.849 271 R CB 0.259 30.661 30.300 0.170 0.000 1.128 271 R HN 0.531 nan 8.270 nan 0.000 0.448 272 H N 5.919 125.049 119.070 0.100 0.000 2.597 272 H HA 0.236 4.898 4.556 0.178 0.000 0.303 272 H C 0.394 175.674 175.328 -0.079 0.000 1.057 272 H CA -0.293 55.724 56.048 -0.052 0.000 1.261 272 H CB 0.918 30.736 29.762 0.095 0.000 1.397 272 H HN 0.678 nan 8.280 nan 0.000 0.461 273 I N 2.946 123.302 120.570 -0.356 0.000 2.429 273 I HA -0.129 4.147 4.170 0.177 0.000 0.247 273 I C 1.250 177.165 176.117 -0.337 0.000 1.099 273 I CA 0.417 61.527 61.300 -0.317 0.000 1.422 273 I CB 0.071 37.867 38.000 -0.340 0.000 1.112 273 I HN 0.474 nan 8.210 nan 0.000 0.430 274 S N 1.178 116.624 115.700 -0.423 0.000 4.139 274 S HA 0.209 4.786 4.470 0.177 0.000 0.215 274 S C 1.007 175.440 174.600 -0.278 0.000 1.390 274 S CA -0.521 57.535 58.200 -0.240 0.000 0.885 274 S CB 0.053 63.190 63.200 -0.104 0.000 1.560 274 S HN 0.065 nan 8.310 nan 0.000 0.449 275 V N 1.372 121.156 119.914 -0.217 0.000 2.323 275 V HA 0.098 4.324 4.120 0.177 0.000 0.244 275 V C 1.548 177.682 176.094 0.065 0.000 1.041 275 V CA 1.622 63.884 62.300 -0.063 0.000 1.025 275 V CB -0.773 31.037 31.823 -0.022 0.000 0.656 275 V HN 0.935 nan 8.190 nan 0.000 0.451 276 A N 0.400 123.263 122.820 0.070 0.000 2.709 276 A HA 0.688 5.114 4.320 0.177 0.000 0.332 276 A C -0.365 177.258 177.584 0.064 0.000 1.241 276 A CA -0.391 51.723 52.037 0.129 0.000 0.782 276 A CB 0.200 19.328 19.000 0.213 0.000 1.109 276 A HN 0.338 nan 8.150 nan 0.000 0.472 277 M N 1.679 121.233 119.600 -0.077 0.000 2.249 277 M HA 0.183 4.770 4.480 0.177 0.000 0.351 277 M C 0.935 176.853 176.300 -0.637 0.000 1.180 277 M CA -0.583 54.535 55.300 -0.303 0.000 1.127 277 M CB 1.202 33.612 32.600 -0.317 0.000 1.546 277 M HN 0.773 nan 8.290 nan 0.000 0.461 278 D N 2.320 122.148 120.400 -0.953 0.000 2.178 278 D HA -0.231 4.515 4.640 0.177 0.000 0.201 278 D C 1.328 177.297 176.300 -0.551 0.000 0.980 278 D CA 1.565 54.863 54.000 -1.171 0.000 0.842 278 D CB -0.393 39.894 40.800 -0.855 0.000 0.948 278 D HN 0.714 nan 8.370 nan 0.000 0.472 279 K N -0.106 120.006 120.400 -0.481 0.000 2.362 279 K HA -0.077 4.349 4.320 0.177 0.000 0.200 279 K C 0.953 177.404 176.600 -0.248 0.000 1.046 279 K CA 0.765 56.814 56.287 -0.397 0.000 0.952 279 K CB -0.518 31.667 32.500 -0.524 0.000 0.753 279 K HN 0.256 nan 8.250 nan 0.000 0.466 280 F N 0.956 120.784 119.950 -0.204 0.000 2.772 280 F HA 0.306 4.938 4.527 0.174 0.000 0.302 280 F C 0.747 176.468 175.800 -0.132 0.000 1.136 280 F CA -0.432 57.471 58.000 -0.162 0.000 1.322 280 F CB 1.229 40.114 39.000 -0.192 0.000 0.967 280 F HN 0.271 nan 8.300 nan 0.000 0.513 281 G N 0.211 109.014 108.800 0.005 0.000 2.198 281 G HA2 -0.367 3.700 3.960 0.177 0.000 0.260 281 G HA3 -0.367 3.700 3.960 0.177 0.000 0.260 281 G C 0.295 175.285 174.900 0.150 0.000 1.025 281 G CA -0.005 45.125 45.100 0.050 0.000 0.769 281 G HN 0.511 nan 8.290 nan 0.000 0.507 282 F N -1.313 118.661 119.950 0.040 0.000 3.091 282 F HA -0.218 4.416 4.527 0.179 0.000 0.288 282 F C 0.893 176.711 175.800 0.030 0.000 0.907 282 F CA 1.191 59.205 58.000 0.024 0.000 1.028 282 F CB -1.700 37.303 39.000 0.004 0.000 1.022 282 F HN 0.420 nan 8.300 nan 0.000 0.665 283 S N 0.112 115.902 115.700 0.150 0.000 2.549 283 S HA 0.680 5.256 4.470 0.177 0.000 0.280 283 S C -0.759 173.875 174.600 0.055 0.000 1.109 283 S CA -0.845 57.413 58.200 0.095 0.000 0.905 283 S CB 2.361 65.596 63.200 0.059 0.000 1.081 283 S HN 0.209 nan 8.310 nan 0.000 0.477 284 L N 4.203 125.444 121.223 0.031 0.000 2.315 284 L HA 0.396 4.843 4.340 0.177 0.000 0.283 284 L C -1.797 174.989 176.870 -0.140 0.000 1.089 284 L CA -1.385 53.449 54.840 -0.011 0.000 0.833 284 L CB 0.314 42.403 42.059 0.049 0.000 1.170 284 L HN 0.397 nan 8.230 nan 0.000 0.442 285 P HA -0.147 nan 4.420 nan 0.000 0.215 285 P C -1.413 175.823 177.300 -0.107 0.000 1.163 285 P CA 1.731 64.576 63.100 -0.425 0.000 0.894 285 P CB -0.017 31.123 31.700 -0.933 0.000 0.791 286 Y N -7.481 112.754 120.300 -0.108 0.000 2.624 286 Y HA 0.425 5.079 4.550 0.174 0.000 0.334 286 Y C 0.764 176.647 175.900 -0.028 0.000 1.155 286 Y CA -1.148 56.912 58.100 -0.066 0.000 1.046 286 Y CB 0.217 38.625 38.460 -0.086 0.000 1.316 286 Y HN -0.364 nan 8.280 nan 0.000 0.457 287 V N 1.130 121.109 119.914 0.108 0.000 2.688 287 V HA -0.234 3.993 4.120 0.177 0.000 0.256 287 V C 1.005 177.067 176.094 -0.052 0.000 1.084 287 V CA 2.461 64.781 62.300 0.033 0.000 1.103 287 V CB -0.388 31.457 31.823 0.036 0.000 0.688 287 V HN 0.939 nan 8.190 nan 0.000 0.480 288 Q N -1.275 118.478 119.800 -0.078 0.000 2.360 288 Q HA 0.149 4.595 4.340 0.177 0.000 0.202 288 Q C 0.257 175.999 176.000 -0.430 0.000 0.915 288 Q CA -0.158 55.307 55.803 -0.564 0.000 0.943 288 Q CB -0.043 28.201 28.738 -0.823 0.000 1.064 288 Q HN 0.763 nan 8.270 nan 0.000 0.511 289 Y N 0.303 120.271 120.300 -0.553 0.000 2.650 289 Y HA 0.013 4.669 4.550 0.177 0.000 0.331 289 Y C -0.157 175.460 175.900 -0.472 0.000 1.165 289 Y CA -0.186 57.502 58.100 -0.686 0.000 1.473 289 Y CB 0.129 37.990 38.460 -0.997 0.000 1.224 289 Y HN 0.110 nan 8.280 nan 0.000 0.533 290 F N 5.297 124.599 119.950 -1.080 0.000 2.814 290 F HA 0.482 5.113 4.527 0.173 0.000 0.326 290 F C 0.599 175.976 175.800 -0.706 0.000 1.159 290 F CA -0.538 56.929 58.000 -0.889 0.000 1.234 290 F CB -0.086 38.683 39.000 -0.385 0.000 1.016 290 F HN 0.571 nan 8.300 nan 0.000 0.510 291 G N -0.593 107.556 108.800 -1.086 0.000 2.511 291 G HA2 0.486 4.553 3.960 0.177 0.000 0.316 291 G HA3 0.486 4.553 3.960 0.177 0.000 0.316 291 G C 0.655 175.510 174.900 -0.075 0.000 1.210 291 G CA 0.081 44.873 45.100 -0.514 0.000 0.969 291 G HN 0.787 nan 8.290 nan 0.000 0.492 292 G N -1.696 107.110 108.800 0.011 0.000 4.315 292 G HA2 -0.145 3.921 3.960 0.177 0.000 0.280 292 G HA3 -0.145 3.921 3.960 0.177 0.000 0.280 292 G C -0.089 174.820 174.900 0.015 0.000 1.649 292 G CA 0.530 45.666 45.100 0.060 0.000 1.108 292 G HN 1.700 nan 8.290 nan 0.000 0.667 293 V N 1.707 121.596 119.914 -0.042 0.000 2.577 293 V HA 0.771 4.998 4.120 0.177 0.000 0.303 293 V C 0.129 176.112 176.094 -0.185 0.000 1.042 293 V CA 0.307 62.558 62.300 -0.082 0.000 0.872 293 V CB 1.499 33.260 31.823 -0.103 0.000 0.998 293 V HN 1.773 nan 8.190 nan 0.000 0.423 294 S N 2.910 118.526 115.700 -0.141 0.000 2.638 294 S HA 0.986 5.562 4.470 0.177 0.000 0.274 294 S C -0.838 173.805 174.600 0.071 0.000 1.157 294 S CA -0.335 57.758 58.200 -0.177 0.000 0.826 294 S CB 2.338 65.151 63.200 -0.646 0.000 1.139 294 S HN 1.706 nan 8.310 nan 0.000 0.474 295 A N 0.599 123.524 122.820 0.174 0.000 2.422 295 A HA 0.829 5.256 4.320 0.177 0.000 0.302 295 A C -1.775 176.061 177.584 0.421 0.000 1.041 295 A CA -0.608 51.588 52.037 0.265 0.000 0.708 295 A CB 1.071 20.158 19.000 0.145 0.000 1.257 295 A HN 0.765 nan 8.150 nan 0.000 0.414 296 L N 1.496 123.022 121.223 0.505 0.000 2.408 296 L HA 0.568 5.014 4.340 0.177 0.000 0.268 296 L C 0.787 177.947 176.870 0.483 0.000 0.986 296 L CA -0.158 54.994 54.840 0.520 0.000 0.820 296 L CB 2.157 44.606 42.059 0.650 0.000 1.303 296 L HN 0.861 nan 8.230 nan 0.000 0.411 297 S N 1.222 117.155 115.700 0.388 0.000 2.589 297 S HA 0.176 4.752 4.470 0.177 0.000 0.265 297 S C 1.131 176.026 174.600 0.491 0.000 1.342 297 S CA -0.187 58.232 58.200 0.366 0.000 1.005 297 S CB 0.761 64.117 63.200 0.260 0.000 0.909 297 S HN 0.729 nan 8.310 nan 0.000 0.555 298 K N 0.251 120.977 120.400 0.544 0.000 2.063 298 K HA -0.187 4.240 4.320 0.177 0.000 0.208 298 K C 1.996 178.843 176.600 0.410 0.000 1.048 298 K CA 1.582 58.247 56.287 0.629 0.000 0.928 298 K CB -0.237 32.601 32.500 0.562 0.000 0.713 298 K HN 0.600 nan 8.250 nan 0.000 0.442 299 Q N 0.561 120.536 119.800 0.292 0.000 2.167 299 Q HA -0.151 4.296 4.340 0.177 0.000 0.202 299 Q C 2.055 178.159 176.000 0.173 0.000 0.970 299 Q CA 1.428 57.353 55.803 0.203 0.000 0.855 299 Q CB -0.110 28.720 28.738 0.153 0.000 0.911 299 Q HN 0.505 nan 8.270 nan 0.000 0.438 300 Q N -0.658 119.266 119.800 0.208 0.000 2.079 300 Q HA -0.112 4.335 4.340 0.177 0.000 0.200 300 Q C 1.798 177.880 176.000 0.137 0.000 0.974 300 Q CA 1.110 57.016 55.803 0.170 0.000 0.840 300 Q CB -0.165 28.705 28.738 0.220 0.000 0.898 300 Q HN 0.281 nan 8.270 nan 0.000 0.430 301 F N 0.777 120.732 119.950 0.008 0.000 2.113 301 F HA -0.151 4.482 4.527 0.177 0.000 0.297 301 F C 1.717 177.345 175.800 -0.287 0.000 1.103 301 F CA 1.114 58.984 58.000 -0.217 0.000 1.248 301 F CB 0.031 38.775 39.000 -0.427 0.000 0.999 301 F HN -0.034 nan 8.300 nan 0.000 0.475 302 L N -0.849 120.388 121.223 0.024 0.000 2.131 302 L HA -0.222 4.224 4.340 0.177 0.000 0.210 302 L C 2.695 179.512 176.870 -0.088 0.000 1.092 302 L CA 1.386 56.208 54.840 -0.030 0.000 0.759 302 L CB -0.928 41.197 42.059 0.111 0.000 0.903 302 L HN 0.191 nan 8.230 nan 0.000 0.435 303 S N 0.694 116.364 115.700 -0.049 0.000 2.400 303 S HA -0.145 4.432 4.470 0.177 0.000 0.232 303 S C 1.660 176.201 174.600 -0.098 0.000 1.025 303 S CA 1.283 59.454 58.200 -0.048 0.000 0.993 303 S CB -0.246 62.949 63.200 -0.008 0.000 0.808 303 S HN 0.544 nan 8.310 nan 0.000 0.478 304 I N -1.427 119.038 120.570 -0.175 0.000 3.861 304 I HA 0.411 4.687 4.170 0.177 0.000 0.329 304 I C 0.414 176.379 176.117 -0.254 0.000 1.321 304 I CA 0.104 61.293 61.300 -0.185 0.000 1.126 304 I CB -0.591 37.303 38.000 -0.177 0.000 1.018 304 I HN 0.192 nan 8.210 nan 0.000 0.407 305 N N 2.345 120.872 118.700 -0.288 0.000 2.735 305 N HA -0.156 4.690 4.740 0.177 0.000 0.248 305 N C 0.589 175.813 175.510 -0.477 0.000 1.083 305 N CA 1.025 53.903 53.050 -0.288 0.000 0.703 305 N CB -1.216 37.172 38.487 -0.166 0.000 1.005 305 N HN 1.025 nan 8.380 nan 0.000 0.550 306 G N -1.596 106.626 108.800 -0.964 0.000 2.569 306 G HA2 -0.264 3.802 3.960 0.177 0.000 0.259 306 G HA3 -0.264 3.802 3.960 0.177 0.000 0.259 306 G C -0.208 174.214 174.900 -0.796 0.000 1.263 306 G CA 0.179 44.296 45.100 -1.637 0.000 0.928 306 G HN 0.412 nan 8.290 nan 0.000 0.572 307 F N 2.447 122.078 119.950 -0.532 0.000 2.450 307 F HA 0.627 5.258 4.527 0.173 0.000 0.328 307 F C -1.343 174.341 175.800 -0.194 0.000 1.068 307 F CA -2.337 55.470 58.000 -0.322 0.000 1.007 307 F CB 0.940 39.770 39.000 -0.284 0.000 1.251 307 F HN 0.344 nan 8.300 nan 0.000 0.492 308 P HA 0.087 nan 4.420 nan 0.000 0.271 308 P C -0.332 176.999 177.300 0.052 0.000 1.218 308 P CA 0.018 63.177 63.100 0.097 0.000 0.780 308 P CB 1.081 32.923 31.700 0.237 0.000 0.901 309 N N 1.705 120.425 118.700 0.032 0.000 2.282 309 N HA 0.021 4.867 4.740 0.177 0.000 0.185 309 N C 0.190 175.613 175.510 -0.145 0.000 1.099 309 N CA 0.451 53.468 53.050 -0.055 0.000 0.878 309 N CB -0.004 38.487 38.487 0.007 0.000 0.993 309 N HN 0.476 nan 8.380 nan 0.000 0.481 310 N N -0.245 118.431 118.700 -0.040 0.000 2.389 310 N HA 0.120 4.966 4.740 0.177 0.000 0.260 310 N C -1.129 174.296 175.510 -0.141 0.000 1.191 310 N CA -0.147 52.878 53.050 -0.041 0.000 0.885 310 N CB 0.254 38.834 38.487 0.156 0.000 1.162 310 N HN 0.067 nan 8.380 nan 0.000 0.512 311 Y N 0.215 120.335 120.300 -0.299 0.000 2.676 311 Y HA 0.257 4.997 4.550 0.317 0.000 0.338 311 Y C -0.599 175.118 175.900 -0.305 0.000 1.057 311 Y CA -0.959 57.021 58.100 -0.200 0.000 1.314 311 Y CB -0.063 38.276 38.460 -0.201 0.000 1.164 311 Y HN 0.098 nan 8.280 nan 0.000 0.509 312 W N 2.803 124.127 121.300 0.041 0.000 2.338 312 W HA 0.549 5.119 4.660 -0.151 0.000 0.307 312 W C 0.645 177.192 176.519 0.047 0.000 1.167 312 W CA 0.321 57.684 57.345 0.030 0.000 1.208 312 W CB 1.058 30.526 29.460 0.012 0.000 1.228 312 W HN 0.808 nan 8.180 nan 0.000 0.499 313 G N 0.885 109.832 108.800 0.246 0.000 2.610 313 G HA2 0.282 4.349 3.960 0.177 0.000 0.304 313 G HA3 0.282 4.349 3.960 0.177 0.000 0.304 313 G C -1.033 173.955 174.900 0.147 0.000 1.309 313 G CA -0.671 44.550 45.100 0.202 0.000 0.906 313 G HN 0.992 nan 8.290 nan 0.000 0.521 314 A N -0.730 122.170 122.820 0.133 0.000 2.295 314 A HA 1.147 5.574 4.320 0.177 0.000 0.318 314 A C 1.194 178.802 177.584 0.040 0.000 1.134 314 A CA 1.218 53.315 52.037 0.100 0.000 0.827 314 A CB 0.936 nan 19.000 nan 0.000 1.136 314 A HN 2.986 nan 8.150 nan 0.000 0.493 315 G N -0.755 108.026 108.800 -0.032 0.000 2.692 315 G HA2 0.438 4.504 3.960 0.177 0.000 0.686 315 G HA3 0.438 4.504 3.960 0.177 0.000 0.686 315 G C 1.103 175.740 174.900 -0.438 0.000 1.243 315 G CA 0.561 45.541 45.100 -0.200 0.000 0.782 315 G HN 2.714 nan 8.290 nan 0.000 0.625 316 G N 0.394 108.707 108.800 -0.810 0.000 2.435 316 G HA2 -0.242 3.824 3.960 0.177 0.000 0.245 316 G HA3 -0.242 3.824 3.960 0.177 0.000 0.245 316 G C 1.457 175.916 174.900 -0.734 0.000 1.073 316 G CA 1.590 46.218 45.100 -0.787 0.000 0.638 316 G HN 2.255 nan 8.290 nan 0.000 0.521 317 E N 1.969 121.678 120.200 -0.818 0.000 2.153 317 E HA -0.144 4.312 4.350 0.177 0.000 0.194 317 E C 1.776 178.005 176.600 -0.619 0.000 0.988 317 E CA 2.023 57.811 56.400 -1.020 0.000 0.811 317 E CB -0.562 28.721 29.700 -0.695 0.000 0.746 317 E HN 0.600 nan 8.360 nan 0.000 0.466 318 D N 1.023 121.171 120.400 -0.420 0.000 2.234 318 D HA -0.151 4.595 4.640 0.177 0.000 0.205 318 D C 1.227 177.413 176.300 -0.189 0.000 0.962 318 D CA 0.724 54.543 54.000 -0.302 0.000 0.855 318 D CB -0.452 40.182 40.800 -0.276 0.000 0.951 318 D HN 0.125 nan 8.370 nan 0.000 0.500 319 D N 0.734 121.039 120.400 -0.159 0.000 2.234 319 D HA -0.131 4.615 4.640 0.177 0.000 0.205 319 D C 1.635 177.915 176.300 -0.033 0.000 0.962 319 D CA 0.642 54.628 54.000 -0.023 0.000 0.855 319 D CB -0.051 40.784 40.800 0.059 0.000 0.951 319 D HN 0.334 nan 8.370 nan 0.000 0.500 320 D N 1.073 121.374 120.400 -0.165 0.000 2.097 320 D HA -0.111 4.635 4.640 0.177 0.000 0.197 320 D C 2.295 178.531 176.300 -0.108 0.000 0.984 320 D CA 0.527 54.465 54.000 -0.104 0.000 0.826 320 D CB 0.078 40.740 40.800 -0.230 0.000 0.973 320 D HN 0.166 nan 8.370 nan 0.000 0.460 321 I N 0.207 120.652 120.570 -0.209 0.000 2.264 321 I HA -0.285 3.992 4.170 0.177 0.000 0.248 321 I C 2.495 178.470 176.117 -0.237 0.000 1.111 321 I CA 0.967 62.134 61.300 -0.222 0.000 1.382 321 I CB -0.456 37.308 38.000 -0.394 0.000 1.060 321 I HN 0.119 nan 8.210 nan 0.000 0.418 322 Y N 2.281 122.386 120.300 -0.325 0.000 2.181 322 Y HA -0.274 4.380 4.550 0.173 0.000 0.288 322 Y C 2.373 178.088 175.900 -0.309 0.000 1.146 322 Y CA 1.715 59.569 58.100 -0.410 0.000 1.164 322 Y CB -0.299 37.978 38.460 -0.304 0.000 0.982 322 Y HN 0.187 nan 8.280 nan 0.000 0.515 323 N N 0.472 119.072 118.700 -0.166 0.000 2.166 323 N HA -0.150 4.696 4.740 0.177 0.000 0.186 323 N C 1.863 177.180 175.510 -0.321 0.000 1.019 323 N CA 1.510 54.382 53.050 -0.297 0.000 0.856 323 N CB -0.377 38.049 38.487 -0.101 0.000 0.993 323 N HN 0.456 nan 8.380 nan 0.000 0.426 324 R N 0.592 121.014 120.500 -0.130 0.000 2.073 324 R HA 0.011 4.458 4.340 0.177 0.000 0.234 324 R C 2.306 178.536 176.300 -0.116 0.000 1.134 324 R CA 0.832 56.922 56.100 -0.018 0.000 0.952 324 R CB -0.461 29.815 30.300 -0.040 0.000 0.850 324 R HN 0.217 nan 8.270 nan 0.000 0.433 325 L N 0.135 121.191 121.223 -0.279 0.000 2.017 325 L HA -0.173 4.274 4.340 0.177 0.000 0.208 325 L C 2.726 179.408 176.870 -0.313 0.000 1.073 325 L CA 1.379 56.037 54.840 -0.303 0.000 0.745 325 L CB -0.678 41.103 42.059 -0.463 0.000 0.894 325 L HN 0.247 nan 8.230 nan 0.000 0.432 326 A N -0.292 122.230 122.820 -0.495 0.000 1.933 326 A HA -0.178 4.248 4.320 0.177 0.000 0.218 326 A C 2.129 179.578 177.584 -0.225 0.000 1.175 326 A CA 1.333 53.108 52.037 -0.438 0.000 0.628 326 A CB -0.858 17.769 19.000 -0.621 0.000 0.814 326 A HN 0.367 nan 8.150 nan 0.000 0.444 327 F N -0.603 119.251 119.950 -0.160 0.000 2.365 327 F HA -0.071 4.559 4.527 0.171 0.000 0.300 327 F C 1.836 177.581 175.800 -0.091 0.000 1.090 327 F CA 0.326 58.264 58.000 -0.103 0.000 1.408 327 F CB 0.262 39.208 39.000 -0.090 0.000 1.060 327 F HN 0.054 nan 8.300 nan 0.000 0.534 328 R N 0.390 120.934 120.500 0.072 0.000 2.426 328 R HA 0.230 4.676 4.340 0.177 0.000 0.263 328 R C 1.081 177.379 176.300 -0.003 0.000 0.961 328 R CA 0.287 56.400 56.100 0.021 0.000 1.086 328 R CB -0.528 29.766 30.300 -0.010 0.000 1.186 328 R HN 0.243 nan 8.270 nan 0.000 0.537 329 G N 1.211 110.004 108.800 -0.011 0.000 2.176 329 G HA2 -0.303 3.763 3.960 0.177 0.000 0.252 329 G HA3 -0.303 3.763 3.960 0.177 0.000 0.252 329 G C 0.108 174.986 174.900 -0.037 0.000 1.024 329 G CA 0.483 45.571 45.100 -0.020 0.000 0.755 329 G HN 0.264 nan 8.290 nan 0.000 0.507 330 M N 0.058 119.612 119.600 -0.077 0.000 2.762 330 M HA 0.675 5.261 4.480 0.177 0.000 0.306 330 M C 0.605 176.830 176.300 -0.124 0.000 1.223 330 M CA -0.350 54.906 55.300 -0.075 0.000 0.896 330 M CB 2.240 34.800 32.600 -0.068 0.000 1.684 330 M HN 0.503 nan 8.290 nan 0.000 0.491 331 S N -0.273 115.379 115.700 -0.079 0.000 2.704 331 S HA 0.792 5.368 4.470 0.177 0.000 0.296 331 S C -0.963 173.616 174.600 -0.035 0.000 1.138 331 S CA -0.942 57.214 58.200 -0.074 0.000 0.875 331 S CB 1.545 64.737 63.200 -0.013 0.000 1.151 331 S HN 0.424 nan 8.310 nan 0.000 0.500 332 V N 1.903 121.830 119.914 0.022 0.000 2.394 332 V HA 0.642 4.869 4.120 0.177 0.000 0.282 332 V C 0.296 176.457 176.094 0.113 0.000 1.031 332 V CA -0.474 61.887 62.300 0.101 0.000 0.881 332 V CB 1.209 33.139 31.823 0.179 0.000 0.982 332 V HN 0.963 nan 8.190 nan 0.000 0.451 333 S N 6.364 122.128 115.700 0.108 0.000 2.508 333 S HA 0.757 5.334 4.470 0.177 0.000 0.284 333 S C -0.396 174.202 174.600 -0.004 0.000 1.192 333 S CA -0.658 57.555 58.200 0.022 0.000 1.070 333 S CB 0.642 63.818 63.200 -0.040 0.000 1.004 333 S HN 0.764 nan 8.310 nan 0.000 0.493 334 R N 2.521 122.998 120.500 -0.039 0.000 2.739 334 R HA 0.550 4.997 4.340 0.177 0.000 0.271 334 R C -2.591 173.662 176.300 -0.080 0.000 1.010 334 R CA -1.636 54.440 56.100 -0.041 0.000 0.897 334 R CB 1.616 31.953 30.300 0.061 0.000 1.236 334 R HN 0.540 nan 8.270 nan 0.000 0.466 335 P HA 0.119 nan 4.420 nan 0.000 0.282 335 P C -1.099 176.192 177.300 -0.014 0.000 1.287 335 P CA -0.626 62.444 63.100 -0.051 0.000 0.792 335 P CB 0.595 32.273 31.700 -0.038 0.000 1.163 336 N N -1.329 117.370 118.700 -0.002 0.000 2.379 336 N HA 0.177 5.024 4.740 0.177 0.000 0.260 336 N C 1.069 176.587 175.510 0.013 0.000 1.254 336 N CA -0.498 52.557 53.050 0.007 0.000 0.958 336 N CB 0.682 39.171 38.487 0.004 0.000 1.208 336 N HN 0.317 nan 8.380 nan 0.000 0.532 337 A N 0.566 123.399 122.820 0.021 0.000 1.978 337 A HA -0.085 4.341 4.320 0.177 0.000 0.220 337 A C 2.119 179.718 177.584 0.025 0.000 1.170 337 A CA 1.203 53.261 52.037 0.035 0.000 0.636 337 A CB -0.762 18.264 19.000 0.043 0.000 0.810 337 A HN 0.502 nan 8.150 nan 0.000 0.448 338 V N -0.172 119.740 119.914 -0.003 0.000 2.346 338 V HA -0.173 4.053 4.120 0.177 0.000 0.244 338 V C 2.310 178.392 176.094 -0.020 0.000 1.037 338 V CA 1.773 64.056 62.300 -0.028 0.000 1.029 338 V CB -0.495 31.299 31.823 -0.047 0.000 0.663 338 V HN 0.571 nan 8.190 nan 0.000 0.454 339 I N 0.786 121.349 120.570 -0.012 0.000 2.676 339 I HA -0.066 4.210 4.170 0.177 0.000 0.259 339 I C 2.122 178.253 176.117 0.024 0.000 1.194 339 I CA 1.321 62.622 61.300 0.002 0.000 1.473 339 I CB -0.424 37.582 38.000 0.011 0.000 1.096 339 I HN 0.416 nan 8.210 nan 0.000 0.443 340 G N 0.703 109.517 108.800 0.022 0.000 3.141 340 G HA2 0.033 4.100 3.960 0.177 0.000 0.218 340 G HA3 0.033 4.100 3.960 0.177 0.000 0.218 340 G C 0.448 175.380 174.900 0.054 0.000 1.170 340 G CA -0.348 44.766 45.100 0.023 0.000 0.769 340 G HN 0.208 nan 8.290 nan 0.000 0.546 341 K N 1.262 121.710 120.400 0.081 0.000 2.484 341 K HA 0.281 4.707 4.320 0.177 0.000 0.280 341 K C -0.362 176.323 176.600 0.140 0.000 1.013 341 K CA 0.621 57.013 56.287 0.174 0.000 1.029 341 K CB 0.509 33.089 32.500 0.133 0.000 0.902 341 K HN 0.019 nan 8.250 nan 0.000 0.481 342 T N 2.841 117.479 114.554 0.140 0.000 2.893 342 T HA 0.346 4.802 4.350 0.177 0.000 0.293 342 T C -0.750 173.948 174.700 -0.004 0.000 1.027 342 T CA -0.781 61.348 62.100 0.049 0.000 0.988 342 T CB 1.661 70.533 68.868 0.007 0.000 1.043 342 T HN 0.440 nan 8.240 nan 0.000 0.461 343 R N 2.062 122.570 120.500 0.012 0.000 2.532 343 R HA 0.691 5.138 4.340 0.177 0.000 0.295 343 R C -0.764 175.546 176.300 0.016 0.000 0.968 343 R CA -0.710 55.405 56.100 0.025 0.000 0.916 343 R CB 1.333 31.693 30.300 0.100 0.000 1.124 343 R HN 0.607 nan 8.270 nan 0.000 0.463 344 M N 5.020 124.581 119.600 -0.065 0.000 2.364 344 M HA 0.423 5.009 4.480 0.177 0.000 0.334 344 M C -1.027 175.067 176.300 -0.343 0.000 1.107 344 M CA -0.713 54.480 55.300 -0.178 0.000 0.988 344 M CB 1.328 33.796 32.600 -0.220 0.000 1.673 344 M HN 0.567 nan 8.290 nan 0.000 0.441 345 I N 4.818 125.001 120.570 -0.645 0.000 2.452 345 I HA 0.195 4.472 4.170 0.177 0.000 0.287 345 I C 0.334 176.087 176.117 -0.607 0.000 1.079 345 I CA -0.200 60.466 61.300 -1.056 0.000 1.387 345 I CB 0.307 37.514 38.000 -1.322 0.000 1.404 345 I HN 0.644 nan 8.210 nan 0.000 0.522 346 R N 3.694 123.948 120.500 -0.410 0.000 2.491 346 R HA 0.230 4.676 4.340 0.177 0.000 0.283 346 R C 0.294 176.516 176.300 -0.130 0.000 1.072 346 R CA -0.190 55.785 56.100 -0.209 0.000 1.048 346 R CB 0.276 30.501 30.300 -0.124 0.000 0.983 346 R HN 0.783 nan 8.270 nan 0.000 0.450 347 H N 1.032 120.081 119.070 -0.035 0.000 2.761 347 H HA 0.297 4.959 4.556 0.177 0.000 0.284 347 H C 1.488 176.814 175.328 -0.004 0.000 1.105 347 H CA -0.071 55.998 56.048 0.035 0.000 1.352 347 H CB 0.610 nan 29.762 nan 0.000 1.423 347 H HN 0.956 nan 8.280 nan 0.000 0.464 348 S N 1.919 117.619 115.700 0.001 0.000 2.413 348 S HA -0.227 4.349 4.470 0.177 0.000 0.237 348 S C 2.529 177.122 174.600 -0.012 0.000 1.044 348 S CA 2.855 61.050 58.200 -0.007 0.000 1.024 348 S CB -0.595 nan 63.200 nan 0.000 0.829 348 S HN 1.140 nan 8.310 nan 0.000 0.475 349 R N 0.561 121.051 120.500 -0.017 0.000 2.062 349 R HA 0.211 4.657 4.340 0.177 0.000 0.231 349 R C 1.523 177.811 176.300 -0.020 0.000 1.136 349 R CA 1.579 57.666 56.100 -0.022 0.000 0.948 349 R CB -2.157 nan 30.300 nan 0.000 0.845 349 R HN 0.797 nan 8.270 nan 0.000 0.430 350 D N 1.397 121.784 120.400 -0.022 0.000 2.383 350 D HA 0.212 4.958 4.640 0.177 0.000 0.275 350 D C 0.741 177.033 176.300 -0.014 0.000 1.344 350 D CA 0.651 54.640 54.000 -0.019 0.000 0.984 350 D CB -0.039 nan 40.800 nan 0.000 1.104 350 D HN 0.740 nan 8.370 nan 0.000 0.524 351 K N 0.203 120.598 120.400 -0.009 0.000 2.399 351 K HA 0.075 4.501 4.320 0.177 0.000 0.196 351 K C 0.779 177.378 176.600 -0.001 0.000 1.117 351 K CA -0.285 55.999 56.287 -0.006 0.000 0.965 351 K CB 0.599 33.096 32.500 -0.005 0.000 0.983 351 K HN 0.151 nan 8.250 nan 0.000 0.531 352 K N 2.420 122.821 120.400 0.002 0.000 2.401 352 K HA 0.143 4.569 4.320 0.177 0.000 0.278 352 K C -0.463 176.144 176.600 0.012 0.000 1.018 352 K CA 0.291 56.583 56.287 0.007 0.000 0.981 352 K CB 0.506 33.013 32.500 0.011 0.000 0.933 352 K HN 0.125 nan 8.250 nan 0.000 0.477 353 N N 2.737 121.445 118.700 0.014 0.000 2.258 353 N HA 0.223 5.069 4.740 0.177 0.000 0.299 353 N C -0.806 174.718 175.510 0.023 0.000 1.047 353 N CA -0.459 52.603 53.050 0.020 0.000 0.814 353 N CB 2.267 40.763 38.487 0.014 0.000 1.413 353 N HN 0.566 nan 8.380 nan 0.000 0.478 354 E N 0.377 120.597 120.200 0.033 0.000 2.446 354 E HA 0.633 5.089 4.350 0.177 0.000 0.276 354 E C -2.738 173.879 176.600 0.028 0.000 0.969 354 E CA -1.597 54.820 56.400 0.027 0.000 0.800 354 E CB 0.356 30.073 29.700 0.030 0.000 1.341 354 E HN 0.135 nan 8.360 nan 0.000 0.460 355 P HA 0.101 nan 4.420 nan 0.000 0.269 355 P C -0.773 176.505 177.300 -0.036 0.000 1.217 355 P CA -0.395 62.697 63.100 -0.014 0.000 0.783 355 P CB 0.290 31.971 31.700 -0.031 0.000 0.898 356 N N 1.777 120.421 118.700 -0.092 0.000 2.374 356 N HA 0.057 4.903 4.740 0.177 0.000 0.241 356 N C -2.070 173.296 175.510 -0.241 0.000 1.262 356 N CA -0.718 52.167 53.050 -0.275 0.000 0.880 356 N CB -0.736 37.534 38.487 -0.362 0.000 1.105 356 N HN 0.374 nan 8.380 nan 0.000 0.438 357 P HA 0.085 nan 4.420 nan 0.000 0.272 357 P C -0.886 176.427 177.300 0.022 0.000 1.230 357 P CA -0.074 62.978 63.100 -0.080 0.000 0.788 357 P CB 0.922 32.634 31.700 0.020 0.000 0.949 358 Q N 0.146 119.932 119.800 -0.023 0.000 2.351 358 Q HA 0.393 4.839 4.340 0.177 0.000 0.273 358 Q C 0.047 175.838 176.000 -0.348 0.000 1.077 358 Q CA -1.031 54.648 55.803 -0.206 0.000 0.843 358 Q CB 2.198 30.785 28.738 -0.251 0.000 1.367 358 Q HN 0.361 nan 8.270 nan 0.000 0.449 359 R N 1.297 121.299 120.500 -0.830 0.000 2.449 359 R HA 0.100 4.546 4.340 0.177 0.000 0.296 359 R C -1.091 175.079 176.300 -0.217 0.000 1.047 359 R CA 0.011 55.728 56.100 -0.638 0.000 1.018 359 R CB 0.247 30.047 30.300 -0.833 0.000 0.962 359 R HN 0.385 nan 8.270 nan 0.000 0.428 360 F N 2.890 122.767 119.950 -0.122 0.000 2.438 360 F HA 0.048 4.691 4.527 0.193 0.000 0.356 360 F C 0.682 176.454 175.800 -0.047 0.000 1.099 360 F CA -0.185 57.783 58.000 -0.054 0.000 1.185 360 F CB 0.837 39.841 39.000 0.006 0.000 1.115 360 F HN 0.528 nan 8.300 nan 0.000 0.526 361 D N 4.102 124.557 120.400 0.091 0.000 2.352 361 D HA 0.256 5.003 4.640 0.177 0.000 0.245 361 D C 0.210 176.582 176.300 0.121 0.000 1.224 361 D CA -0.325 53.715 54.000 0.067 0.000 0.879 361 D CB 0.296 41.104 40.800 0.013 0.000 1.057 361 D HN 0.661 nan 8.370 nan 0.000 0.491 362 R N 3.623 124.208 120.500 0.141 0.000 2.521 362 R HA 0.209 4.655 4.340 0.177 0.000 0.436 362 R C 0.656 177.084 176.300 0.213 0.000 0.917 362 R CA -0.342 55.867 56.100 0.182 0.000 1.080 362 R CB -0.791 29.630 30.300 0.201 0.000 1.530 362 R HN 0.354 nan 8.270 nan 0.000 0.596 363 I N 1.348 122.017 120.570 0.165 0.000 2.163 363 I HA -0.275 4.001 4.170 0.177 0.000 0.243 363 I C 2.563 178.852 176.117 0.288 0.000 1.085 363 I CA 2.071 63.486 61.300 0.192 0.000 1.347 363 I CB -0.195 37.874 38.000 0.114 0.000 1.044 363 I HN 0.413 nan 8.210 nan 0.000 0.408 364 A N -0.288 122.657 122.820 0.209 0.000 1.930 364 A HA -0.267 4.159 4.320 0.177 0.000 0.217 364 A C 2.332 180.003 177.584 0.145 0.000 1.175 364 A CA 1.562 53.697 52.037 0.162 0.000 0.627 364 A CB -0.984 18.084 19.000 0.113 0.000 0.815 364 A HN 0.518 nan 8.150 nan 0.000 0.443 365 H N 0.013 119.144 119.070 0.103 0.000 2.353 365 H HA -0.100 4.562 4.556 0.177 0.000 0.300 365 H C 1.968 177.354 175.328 0.097 0.000 1.090 365 H CA 2.041 58.138 56.048 0.081 0.000 1.327 365 H CB -0.124 29.688 29.762 0.084 0.000 1.383 365 H HN 0.427 nan 8.280 nan 0.000 0.508 366 T N 1.044 115.737 114.554 0.232 0.000 2.708 366 T HA -0.141 4.316 4.350 0.177 0.000 0.266 366 T C 2.048 176.786 174.700 0.064 0.000 1.037 366 T CA 1.559 63.782 62.100 0.205 0.000 1.146 366 T CB -0.089 68.980 68.868 0.335 0.000 0.865 366 T HN 0.369 nan 8.240 nan 0.000 0.435 367 K N 0.999 121.425 120.400 0.045 0.000 2.063 367 K HA -0.171 4.255 4.320 0.177 0.000 0.208 367 K C 2.075 178.521 176.600 -0.256 0.000 1.048 367 K CA 1.390 57.462 56.287 -0.358 0.000 0.928 367 K CB -0.011 32.248 32.500 -0.401 0.000 0.713 367 K HN 0.317 nan 8.250 nan 0.000 0.442 368 E N -0.422 119.673 120.200 -0.175 0.000 2.216 368 E HA -0.092 4.365 4.350 0.177 0.000 0.192 368 E C 1.742 178.232 176.600 -0.183 0.000 0.988 368 E CA 1.628 57.925 56.400 -0.171 0.000 0.834 368 E CB 0.308 29.915 29.700 -0.155 0.000 0.772 368 E HN 0.611 nan 8.360 nan 0.000 0.479 369 T N -2.129 112.298 114.554 -0.211 0.000 2.955 369 T HA 0.058 4.514 4.350 0.177 0.000 0.251 369 T C 2.071 176.712 174.700 -0.098 0.000 1.002 369 T CA 0.210 62.208 62.100 -0.171 0.000 0.970 369 T CB -0.247 68.470 68.868 -0.251 0.000 1.091 369 T HN 0.127 nan 8.240 nan 0.000 0.495 370 M N 1.141 120.693 119.600 -0.081 0.000 2.195 370 M HA 0.114 4.701 4.480 0.177 0.000 0.260 370 M C 1.692 177.949 176.300 -0.071 0.000 1.066 370 M CA 1.717 56.986 55.300 -0.051 0.000 1.089 370 M CB -0.941 31.644 32.600 -0.024 0.000 1.377 370 M HN 0.138 nan 8.290 nan 0.000 0.411 371 L N 0.747 121.918 121.223 -0.087 0.000 2.554 371 L HA 0.050 4.497 4.340 0.177 0.000 0.226 371 L C 1.952 178.784 176.870 -0.063 0.000 1.137 371 L CA 0.753 55.545 54.840 -0.080 0.000 0.863 371 L CB -0.297 41.710 42.059 -0.087 0.000 0.985 371 L HN 0.633 nan 8.230 nan 0.000 0.451 372 S N -3.476 112.190 115.700 -0.057 0.000 2.666 372 S HA 0.090 4.666 4.470 0.177 0.000 0.239 372 S C 0.080 174.665 174.600 -0.026 0.000 1.031 372 S CA -0.507 57.669 58.200 -0.040 0.000 1.015 372 S CB 0.284 63.459 63.200 -0.041 0.000 0.981 372 S HN 0.250 nan 8.310 nan 0.000 0.547 373 D N 0.104 120.487 120.400 -0.028 0.000 2.421 373 D HA 0.657 5.403 4.640 0.177 0.000 0.254 373 D C 0.191 176.482 176.300 -0.016 0.000 1.238 373 D CA 0.267 54.263 54.000 -0.007 0.000 0.919 373 D CB 1.019 41.823 40.800 0.008 0.000 1.152 373 D HN 0.340 nan 8.370 nan 0.000 0.552 374 G N 2.449 111.236 108.800 -0.021 0.000 2.566 374 G HA2 -0.058 4.009 3.960 0.177 0.000 0.138 374 G HA3 -0.058 4.009 3.960 0.177 0.000 0.138 374 G C 0.434 175.306 174.900 -0.047 0.000 1.133 374 G CA -0.231 44.834 45.100 -0.058 0.000 1.037 374 G HN 0.421 nan 8.290 nan 0.000 0.491 375 L N 1.373 122.536 121.223 -0.101 0.000 2.043 375 L HA -0.135 4.311 4.340 0.177 0.000 0.212 375 L C 2.609 179.493 176.870 0.024 0.000 1.075 375 L CA 2.616 57.441 54.840 -0.026 0.000 0.752 375 L CB -0.390 41.631 42.059 -0.063 0.000 0.891 375 L HN 0.733 nan 8.230 nan 0.000 0.432 376 N N -1.426 117.272 118.700 -0.004 0.000 2.521 376 N HA -0.114 4.732 4.740 0.177 0.000 0.188 376 N C 0.995 176.518 175.510 0.022 0.000 1.146 376 N CA 0.964 54.021 53.050 0.013 0.000 0.893 376 N CB -0.155 38.330 38.487 -0.004 0.000 0.975 376 N HN 0.320 nan 8.380 nan 0.000 0.451 377 S N -1.644 114.074 115.700 0.030 0.000 2.847 377 S HA 0.231 4.808 4.470 0.177 0.000 0.254 377 S C 0.024 174.666 174.600 0.070 0.000 1.039 377 S CA -0.810 57.414 58.200 0.041 0.000 1.113 377 S CB -0.405 62.813 63.200 0.032 0.000 1.092 377 S HN 0.160 nan 8.310 nan 0.000 0.620 378 L N 4.188 125.466 121.223 0.092 0.000 2.418 378 L HA 0.581 5.027 4.340 0.177 0.000 0.274 378 L C -0.180 176.801 176.870 0.184 0.000 1.135 378 L CA 1.043 55.976 54.840 0.155 0.000 0.870 378 L CB 0.612 42.784 42.059 0.188 0.000 1.154 378 L HN 0.462 nan 8.230 nan 0.000 0.462 379 T N 2.375 117.055 114.554 0.210 0.000 2.909 379 T HA 0.784 5.240 4.350 0.177 0.000 0.299 379 T C -0.855 173.998 174.700 0.257 0.000 1.073 379 T CA -0.505 61.670 62.100 0.125 0.000 0.999 379 T CB 1.564 70.470 68.868 0.064 0.000 1.098 379 T HN 0.726 nan 8.240 nan 0.000 0.477 380 Y N -0.489 119.851 120.300 0.066 0.000 2.774 380 Y HA 0.695 5.350 4.550 0.175 0.000 0.346 380 Y C -1.686 174.253 175.900 0.065 0.000 1.222 380 Y CA -1.627 56.518 58.100 0.074 0.000 1.088 380 Y CB 1.477 39.983 38.460 0.077 0.000 1.354 380 Y HN 0.894 nan 8.280 nan 0.000 0.455 381 M N 2.681 122.405 119.600 0.206 0.000 2.253 381 M HA 0.676 5.263 4.480 0.177 0.000 0.314 381 M C -1.886 174.544 176.300 0.218 0.000 1.019 381 M CA -1.013 54.353 55.300 0.111 0.000 0.932 381 M CB 1.761 34.410 32.600 0.081 0.000 1.606 381 M HN 0.636 nan 8.290 nan 0.000 0.430 382 V N 6.695 126.718 119.914 0.181 0.000 2.427 382 V HA 0.113 4.339 4.120 0.177 0.000 0.268 382 V C 0.860 177.030 176.094 0.127 0.000 1.046 382 V CA 0.036 62.453 62.300 0.195 0.000 0.970 382 V CB 0.855 32.788 31.823 0.182 0.000 1.001 382 V HN 0.947 nan 8.190 nan 0.000 0.476 383 L N 3.214 124.513 121.223 0.126 0.000 2.354 383 L HA 0.370 4.816 4.340 0.177 0.000 0.212 383 L C 0.898 177.818 176.870 0.085 0.000 1.091 383 L CA 0.714 55.612 54.840 0.098 0.000 0.828 383 L CB 0.233 42.353 42.059 0.101 0.000 0.973 383 L HN 0.705 nan 8.230 nan 0.000 0.461 384 E N -0.688 119.568 120.200 0.094 0.000 2.400 384 E HA 0.342 4.799 4.350 0.177 0.000 0.285 384 E C -1.799 174.849 176.600 0.079 0.000 1.005 384 E CA -0.387 56.058 56.400 0.075 0.000 0.816 384 E CB 2.543 32.285 29.700 0.071 0.000 1.220 384 E HN -0.275 nan 8.360 nan 0.000 0.426 385 V N 3.851 123.796 119.914 0.052 0.000 2.376 385 V HA 0.348 4.575 4.120 0.177 0.000 0.287 385 V C -0.866 175.217 176.094 -0.019 0.000 1.015 385 V CA -0.586 61.742 62.300 0.046 0.000 0.834 385 V CB 1.499 33.355 31.823 0.056 0.000 1.001 385 V HN 0.581 nan 8.190 nan 0.000 0.428 386 Q N 4.857 124.625 119.800 -0.052 0.000 2.333 386 Q HA 0.559 5.005 4.340 0.177 0.000 0.268 386 Q C -0.762 175.046 176.000 -0.321 0.000 1.007 386 Q CA -0.866 54.798 55.803 -0.232 0.000 0.810 386 Q CB 2.423 30.970 28.738 -0.318 0.000 1.264 386 Q HN 0.480 nan 8.270 nan 0.000 0.452 387 R N 2.922 123.214 120.500 -0.345 0.000 2.296 387 R HA 0.272 4.718 4.340 0.177 0.000 0.327 387 R C -0.850 175.202 176.300 -0.413 0.000 1.137 387 R CA -0.164 55.763 56.100 -0.289 0.000 1.020 387 R CB -0.215 29.982 30.300 -0.172 0.000 1.110 387 R HN 0.583 nan 8.270 nan 0.000 0.499 388 Y N 2.467 122.562 120.300 -0.342 0.000 2.392 388 Y HA 0.207 4.863 4.550 0.176 0.000 0.323 388 Y C -1.012 174.727 175.900 -0.268 0.000 1.291 388 Y CA -2.207 55.662 58.100 -0.385 0.000 1.345 388 Y CB 0.559 38.555 38.460 -0.773 0.000 1.320 388 Y HN 0.313 nan 8.280 nan 0.000 0.518 389 P HA -0.126 nan 4.420 nan 0.000 0.217 389 P C 0.720 178.026 177.300 0.011 0.000 1.150 389 P CA 1.695 64.790 63.100 -0.008 0.000 0.832 389 P CB 0.258 31.963 31.700 0.009 0.000 0.787 390 L N -3.569 117.703 121.223 0.083 0.000 2.640 390 L HA 0.231 4.677 4.340 0.177 0.000 0.230 390 L C 0.167 177.330 176.870 0.489 0.000 1.123 390 L CA -0.370 54.624 54.840 0.256 0.000 0.900 390 L CB -0.133 42.133 42.059 0.346 0.000 1.146 390 L HN 0.083 nan 8.230 nan 0.000 0.484 391 Y N -4.598 115.784 120.300 0.138 0.000 2.774 391 Y HA 0.443 5.099 4.550 0.177 0.000 0.346 391 Y C -0.986 174.941 175.900 0.045 0.000 1.222 391 Y CA -1.337 56.801 58.100 0.063 0.000 1.088 391 Y CB 0.662 39.145 38.460 0.037 0.000 1.354 391 Y HN -0.343 nan 8.280 nan 0.000 0.455 392 T N 2.517 117.096 114.554 0.042 0.000 2.770 392 T HA 0.373 4.829 4.350 0.177 0.000 0.283 392 T C -1.064 173.744 174.700 0.180 0.000 0.988 392 T CA -0.797 61.300 62.100 -0.005 0.000 0.957 392 T CB 0.889 69.680 68.868 -0.128 0.000 0.930 392 T HN 0.619 nan 8.240 nan 0.000 0.443 393 K N 4.465 124.989 120.400 0.208 0.000 2.265 393 K HA 0.552 4.978 4.320 0.177 0.000 0.267 393 K C -0.998 175.704 176.600 0.170 0.000 0.994 393 K CA -0.627 55.806 56.287 0.243 0.000 0.860 393 K CB 0.574 33.291 32.500 0.362 0.000 1.099 393 K HN 0.564 nan 8.250 nan 0.000 0.448 394 I N 3.952 124.622 120.570 0.167 0.000 2.382 394 I HA 0.153 4.429 4.170 0.177 0.000 0.285 394 I C -0.359 175.848 176.117 0.149 0.000 1.007 394 I CA -0.755 60.637 61.300 0.154 0.000 1.142 394 I CB 1.998 40.097 38.000 0.166 0.000 1.289 394 I HN 0.520 nan 8.210 nan 0.000 0.453 395 T N 6.406 121.048 114.554 0.146 0.000 2.771 395 T HA 0.479 4.935 4.350 0.177 0.000 0.291 395 T C -0.032 174.757 174.700 0.148 0.000 0.954 395 T CA -0.428 61.764 62.100 0.153 0.000 1.045 395 T CB 1.146 70.102 68.868 0.147 0.000 0.917 395 T HN 0.446 nan 8.240 nan 0.000 0.484 396 V N 0.503 120.507 119.914 0.149 0.000 2.962 396 V HA 0.688 4.914 4.120 0.177 0.000 0.313 396 V C -0.996 175.195 176.094 0.162 0.000 1.099 396 V CA -1.188 61.210 62.300 0.163 0.000 0.971 396 V CB 2.397 34.302 31.823 0.138 0.000 1.028 396 V HN 0.658 nan 8.190 nan 0.000 0.430 397 D N 3.019 123.528 120.400 0.182 0.000 2.412 397 D HA 0.388 5.134 4.640 0.177 0.000 0.224 397 D C 0.623 177.048 176.300 0.208 0.000 1.093 397 D CA -0.506 53.596 54.000 0.170 0.000 0.850 397 D CB 1.343 42.227 40.800 0.140 0.000 1.046 397 D HN 0.783 nan 8.370 nan 0.000 0.507 398 I N 0.816 121.515 120.570 0.214 0.000 3.884 398 I HA 0.397 4.674 4.170 0.177 0.000 0.330 398 I C 1.380 177.693 176.117 0.326 0.000 1.451 398 I CA -0.694 60.757 61.300 0.251 0.000 1.165 398 I CB 0.484 38.586 38.000 0.170 0.000 1.097 398 I HN 0.278 nan 8.210 nan 0.000 0.404 399 G N 1.621 110.565 108.800 0.240 0.000 2.848 399 G HA2 -0.053 4.013 3.960 0.177 0.000 0.208 399 G HA3 -0.053 4.013 3.960 0.177 0.000 0.208 399 G C 0.830 175.812 174.900 0.137 0.000 1.152 399 G CA 0.539 45.740 45.100 0.168 0.000 0.789 399 G HN 0.555 nan 8.290 nan 0.000 0.531 400 T N 0.206 114.859 114.554 0.165 0.000 2.898 400 T HA 0.432 4.888 4.350 0.177 0.000 0.301 400 T C -2.373 172.417 174.700 0.150 0.000 1.049 400 T CA -1.551 60.625 62.100 0.128 0.000 1.095 400 T CB 1.813 70.754 68.868 0.121 0.000 0.976 400 T HN -0.020 nan 8.240 nan 0.000 0.539 401 P HA 0.345 nan 4.420 nan 0.000 0.276 401 P C -0.792 176.579 177.300 0.119 0.000 1.235 401 P CA -0.314 62.853 63.100 0.111 0.000 0.772 401 P CB 0.885 32.626 31.700 0.067 0.000 0.871 402 S N 0.000 115.783 115.700 0.139 0.000 2.498 402 S HA 0.000 4.576 4.470 0.177 0.000 0.327 402 S CA 0.000 58.268 58.200 0.114 0.000 1.107 402 S CB 0.000 63.276 63.200 0.128 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517