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 1o0r_1_B DATA FIRST_RESID 130 DATA SEQUENCE SLTAcPEESP LLVGPMLIEF NIPVDLKLVE QQNPKVKLGG RYTPMDcISP DATA SEQUENCE HKVAIIIPFR NRQEHLKYWL YYLHPILQRQ QLDYGIYVIN QAGESMFNRA DATA SEQUENCE KLLNVGFKEA LKDYDYNcFV FSDVDLIPMN DHNTYRcFSQ PRHISVAMDK DATA SEQUENCE FGFSLPYVQY FGGVSALSKQ QFLSINGFPN NYWGWGGEDD DIYNRLAFRG DATA SEQUENCE MSVSRPNAVI GKTRMIRHSR DKKNEPNPQR FDRIAHTKET MLSDGLNSLT DATA SEQUENCE YMVLEVQRYP LYTKITVDIG TPS 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 130 S HA 0.000 nan 4.470 nan 0.000 0.327 130 S C 0.000 174.592 174.600 -0.014 0.000 1.055 130 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 130 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 131 L N 1.947 123.160 121.223 -0.017 0.000 2.436 131 L HA 0.573 4.913 4.340 0.000 0.000 0.265 131 L C 0.451 177.312 176.870 -0.016 0.000 1.168 131 L CA 0.035 54.865 54.840 -0.017 0.000 0.815 131 L CB 1.142 43.189 42.059 -0.021 0.000 1.109 131 L HN 0.813 nan 8.230 nan 0.000 0.462 132 T N 1.052 115.597 114.554 -0.014 0.000 2.932 132 T HA 0.520 4.870 4.350 0.000 0.000 0.289 132 T C -0.183 174.508 174.700 -0.015 0.000 1.039 132 T CA -0.574 61.518 62.100 -0.013 0.000 1.024 132 T CB 1.753 70.616 68.868 -0.009 0.000 1.090 132 T HN 0.670 nan 8.240 nan 0.000 0.496 133 A N 1.221 124.029 122.820 -0.019 0.000 2.546 133 A HA 0.316 4.636 4.320 0.000 0.000 0.243 133 A C 0.843 178.417 177.584 -0.016 0.000 1.063 133 A CA -0.403 51.618 52.037 -0.026 0.000 0.757 133 A CB -0.743 18.237 19.000 -0.034 0.000 0.991 133 A HN 1.019 nan 8.150 nan 0.000 0.503 134 c N 4.396 122.989 118.600 -0.013 0.000 2.692 134 c HA 0.274 4.844 4.570 0.000 0.000 0.409 134 c C -0.981 173.113 174.090 0.007 0.000 1.284 134 c CA -0.421 55.913 56.329 0.007 0.000 1.909 134 c CB -0.720 41.806 42.510 0.026 0.000 2.713 134 c HN 0.804 nan 8.230 nan 0.000 0.649 135 P HA 0.169 nan 4.420 nan 0.000 0.274 135 P C 0.164 177.483 177.300 0.032 0.000 1.256 135 P CA 0.109 63.221 63.100 0.020 0.000 0.795 135 P CB 0.680 32.392 31.700 0.020 0.000 1.038 136 E N -0.514 119.706 120.200 0.034 0.000 2.077 136 E HA -0.101 4.249 4.350 0.000 0.000 0.193 136 E C 0.693 177.325 176.600 0.054 0.000 0.989 136 E CA 1.412 57.841 56.400 0.049 0.000 0.800 136 E CB -0.124 29.603 29.700 0.046 0.000 0.746 136 E HN 0.444 nan 8.360 nan 0.000 0.452 137 E N 0.337 120.561 120.200 0.040 0.000 2.151 137 E HA 0.199 4.549 4.350 0.000 0.000 0.275 137 E C -1.039 175.566 176.600 0.009 0.000 0.936 137 E CA -0.298 56.118 56.400 0.027 0.000 0.777 137 E CB 1.648 31.369 29.700 0.035 0.000 1.108 137 E HN -0.047 nan 8.360 nan 0.000 0.401 138 S N 4.731 120.421 115.700 -0.016 0.000 2.499 138 S HA 0.230 4.700 4.470 0.000 0.000 0.275 138 S C -1.456 173.122 174.600 -0.037 0.000 1.257 138 S CA -1.264 56.925 58.200 -0.019 0.000 1.050 138 S CB 0.788 63.974 63.200 -0.024 0.000 0.937 138 S HN 0.367 nan 8.310 nan 0.000 0.490 139 P HA 0.001 nan 4.420 nan 0.000 0.237 139 P C 0.932 178.221 177.300 -0.019 0.000 1.178 139 P CA 0.272 63.366 63.100 -0.011 0.000 0.766 139 P CB 0.129 31.830 31.700 0.002 0.000 0.876 140 L N -1.505 119.701 121.223 -0.029 0.000 2.446 140 L HA 0.098 4.438 4.340 0.000 0.000 0.219 140 L C 1.143 177.979 176.870 -0.056 0.000 1.116 140 L CA 0.003 54.823 54.840 -0.034 0.000 0.844 140 L CB -1.476 40.566 42.059 -0.028 0.000 0.970 140 L HN -0.003 nan 8.230 nan 0.000 0.457 141 L N 0.632 121.799 121.223 -0.093 0.000 2.559 141 L HA -0.084 4.256 4.340 0.000 0.000 0.282 141 L C 1.395 178.234 176.870 -0.052 0.000 1.232 141 L CA 0.706 55.462 54.840 -0.141 0.000 0.885 141 L CB 0.354 42.201 42.059 -0.354 0.000 1.131 141 L HN 0.059 nan 8.230 nan 0.000 0.498 142 V N 0.289 120.192 119.914 -0.017 0.000 3.661 142 V HA 0.698 4.818 4.120 0.000 0.000 0.271 142 V C 1.048 177.197 176.094 0.093 0.000 1.315 142 V CA 0.631 62.949 62.300 0.029 0.000 1.072 142 V CB -0.200 31.621 31.823 -0.002 0.000 0.830 142 V HN 1.125 nan 8.190 nan 0.000 0.443 143 G N 0.872 109.782 108.800 0.185 0.000 2.503 143 G HA2 -0.145 3.815 3.960 0.000 0.000 0.235 143 G HA3 -0.145 3.815 3.960 0.000 0.000 0.235 143 G C -2.804 172.140 174.900 0.073 0.000 1.179 143 G CA -0.274 44.951 45.100 0.208 0.000 0.944 143 G HN 0.534 nan 8.290 nan 0.000 0.580 144 P HA 0.505 nan 4.420 nan 0.000 0.269 144 P C -0.027 177.255 177.300 -0.031 0.000 1.215 144 P CA 0.466 63.544 63.100 -0.037 0.000 0.780 144 P CB 0.480 32.145 31.700 -0.059 0.000 0.898 145 M N 1.143 120.714 119.600 -0.048 0.000 2.593 145 M HA 0.391 4.871 4.480 0.000 0.000 0.290 145 M C -0.937 175.329 176.300 -0.056 0.000 1.244 145 M CA -1.134 54.140 55.300 -0.043 0.000 0.857 145 M CB 2.021 34.592 32.600 -0.047 0.000 1.738 145 M HN 0.068 nan 8.290 nan 0.000 0.461 146 L N 3.407 124.611 121.223 -0.032 0.000 2.281 146 L HA 0.505 4.845 4.340 0.000 0.000 0.285 146 L C -1.299 175.525 176.870 -0.077 0.000 1.074 146 L CA -0.007 54.807 54.840 -0.043 0.000 0.817 146 L CB 0.377 42.431 42.059 -0.009 0.000 1.168 146 L HN 0.455 nan 8.230 nan 0.000 0.434 147 I N 5.265 125.709 120.570 -0.210 0.000 2.382 147 I HA 0.449 4.619 4.170 0.000 0.000 0.285 147 I C -0.218 175.549 176.117 -0.582 0.000 1.007 147 I CA -0.319 60.678 61.300 -0.506 0.000 1.142 147 I CB 1.012 38.645 38.000 -0.612 0.000 1.289 147 I HN 0.684 nan 8.210 nan 0.000 0.453 148 E N 4.961 124.831 120.200 -0.550 0.000 2.312 148 E HA 0.508 4.858 4.350 0.000 0.000 0.267 148 E C -0.950 175.174 176.600 -0.793 0.000 0.894 148 E CA -0.518 55.555 56.400 -0.546 0.000 0.773 148 E CB 2.444 32.047 29.700 -0.162 0.000 1.241 148 E HN 0.384 nan 8.360 nan 0.000 0.432 149 F N 0.727 120.567 119.950 -0.182 0.000 2.764 149 F HA 0.221 4.748 4.527 0.000 0.000 0.310 149 F C 1.450 177.139 175.800 -0.185 0.000 1.124 149 F CA -0.292 57.397 58.000 -0.519 0.000 1.252 149 F CB 0.409 39.018 39.000 -0.653 0.000 1.010 149 F HN 0.372 nan 8.300 nan 0.000 0.518 150 N N 1.751 120.509 118.700 0.095 0.000 2.439 150 N HA 0.028 4.768 4.740 0.000 0.000 0.176 150 N C 0.831 176.450 175.510 0.182 0.000 1.029 150 N CA 0.309 53.443 53.050 0.140 0.000 0.886 150 N CB 0.412 38.942 38.487 0.072 0.000 1.057 150 N HN 0.343 nan 8.380 nan 0.000 0.437 151 I N 1.637 122.298 120.570 0.152 0.000 2.680 151 I HA 0.211 4.381 4.170 0.000 0.000 0.286 151 I C -2.287 173.885 176.117 0.092 0.000 1.144 151 I CA -1.319 60.033 61.300 0.088 0.000 1.370 151 I CB -0.314 37.694 38.000 0.013 0.000 1.420 151 I HN -0.144 nan 8.210 nan 0.000 0.540 152 P HA 0.080 nan 4.420 nan 0.000 0.267 152 P C -0.504 176.641 177.300 -0.259 0.000 1.201 152 P CA -0.069 62.977 63.100 -0.090 0.000 0.775 152 P CB 0.837 32.510 31.700 -0.044 0.000 0.854 153 V N 2.400 122.084 119.914 -0.383 0.000 2.555 153 V HA 0.365 4.485 4.120 0.000 0.000 0.302 153 V C -0.258 175.719 176.094 -0.195 0.000 1.038 153 V CA -0.293 61.778 62.300 -0.382 0.000 0.887 153 V CB 1.885 33.381 31.823 -0.546 0.000 0.991 153 V HN 0.498 nan 8.190 nan 0.000 0.434 154 D N 3.309 123.638 120.400 -0.118 0.000 2.425 154 D HA 0.364 5.005 4.640 0.000 0.000 0.240 154 D C 0.782 177.079 176.300 -0.006 0.000 1.080 154 D CA -0.414 53.556 54.000 -0.049 0.000 0.836 154 D CB 1.718 42.499 40.800 -0.032 0.000 1.125 154 D HN 0.366 nan 8.370 nan 0.000 0.525 155 L N 3.152 124.383 121.223 0.012 0.000 2.191 155 L HA -0.143 4.197 4.340 0.000 0.000 0.212 155 L C 2.184 179.085 176.870 0.052 0.000 1.103 155 L CA 0.924 55.797 54.840 0.055 0.000 0.769 155 L CB -0.116 41.986 42.059 0.070 0.000 0.908 155 L HN 0.390 nan 8.230 nan 0.000 0.438 156 K N -0.333 120.086 120.400 0.032 0.000 2.057 156 K HA -0.155 4.165 4.320 0.000 0.000 0.207 156 K C 2.056 178.670 176.600 0.024 0.000 1.049 156 K CA 0.872 57.175 56.287 0.025 0.000 0.931 156 K CB -0.109 32.401 32.500 0.017 0.000 0.714 156 K HN 0.151 nan 8.250 nan 0.000 0.440 157 L N 1.113 122.351 121.223 0.025 0.000 2.079 157 L HA -0.170 4.170 4.340 0.000 0.000 0.210 157 L C 2.291 179.187 176.870 0.042 0.000 1.081 157 L CA 1.522 56.380 54.840 0.030 0.000 0.752 157 L CB -0.741 41.339 42.059 0.035 0.000 0.896 157 L HN 0.009 nan 8.230 nan 0.000 0.433 158 V N -0.021 119.932 119.914 0.064 0.000 2.307 158 V HA -0.215 3.905 4.120 0.000 0.000 0.245 158 V C 2.512 178.620 176.094 0.022 0.000 1.045 158 V CA 1.410 63.751 62.300 0.068 0.000 1.024 158 V CB -0.532 31.367 31.823 0.126 0.000 0.651 158 V HN 0.456 nan 8.190 nan 0.000 0.449 159 E N 0.415 120.629 120.200 0.023 0.000 2.058 159 E HA -0.355 3.995 4.350 0.000 0.000 0.194 159 E C 2.163 178.751 176.600 -0.019 0.000 0.997 159 E CA 1.767 58.163 56.400 -0.006 0.000 0.801 159 E CB -0.386 29.317 29.700 0.006 0.000 0.746 159 E HN 0.687 nan 8.360 nan 0.000 0.450 160 Q N 0.556 120.352 119.800 -0.007 0.000 2.167 160 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 160 Q C 2.127 178.115 176.000 -0.019 0.000 0.970 160 Q CA 1.227 57.023 55.803 -0.011 0.000 0.855 160 Q CB 0.077 28.813 28.738 -0.003 0.000 0.911 160 Q HN 0.201 nan 8.270 nan 0.000 0.438 161 Q N -0.019 119.769 119.800 -0.021 0.000 2.297 161 Q HA 0.010 4.350 4.340 0.000 0.000 0.204 161 Q C -0.100 175.866 176.000 -0.056 0.000 0.962 161 Q CA 0.831 56.612 55.803 -0.038 0.000 0.879 161 Q CB 0.551 29.262 28.738 -0.045 0.000 0.947 161 Q HN 0.268 nan 8.270 nan 0.000 0.462 162 N N 0.118 118.781 118.700 -0.062 0.000 2.696 162 N HA 0.130 4.870 4.740 0.000 0.000 0.308 162 N C -2.320 173.149 175.510 -0.069 0.000 1.915 162 N CA -0.818 52.180 53.050 -0.086 0.000 0.906 162 N CB 1.200 39.604 38.487 -0.138 0.000 1.284 162 N HN 0.177 nan 8.380 nan 0.000 0.488 163 P HA -0.174 nan 4.420 nan 0.000 0.218 163 P C 1.073 178.368 177.300 -0.009 0.000 1.146 163 P CA 1.186 64.272 63.100 -0.024 0.000 0.820 163 P CB 0.573 32.265 31.700 -0.015 0.000 0.778 164 K N 0.115 120.530 120.400 0.025 0.000 2.288 164 K HA -0.005 4.315 4.320 0.000 0.000 0.201 164 K C 0.924 177.600 176.600 0.126 0.000 1.048 164 K CA 0.220 56.568 56.287 0.103 0.000 0.956 164 K CB -0.552 32.106 32.500 0.263 0.000 0.746 164 K HN 0.135 nan 8.250 nan 0.000 0.461 165 V N 0.862 120.794 119.914 0.029 0.000 2.508 165 V HA 0.180 4.300 4.120 0.000 0.000 0.281 165 V C -0.363 175.690 176.094 -0.069 0.000 1.041 165 V CA -0.797 61.485 62.300 -0.030 0.000 1.016 165 V CB 0.756 32.420 31.823 -0.265 0.000 0.984 165 V HN 0.071 nan 8.190 nan 0.000 0.478 166 K N 4.411 124.768 120.400 -0.071 0.000 2.117 166 K HA 0.505 4.825 4.320 0.000 0.000 0.240 166 K C -0.191 176.360 176.600 -0.082 0.000 1.031 166 K CA -0.834 55.405 56.287 -0.080 0.000 0.909 166 K CB 0.603 33.044 32.500 -0.098 0.000 1.097 166 K HN 0.751 nan 8.250 nan 0.000 0.492 167 L N 1.338 122.514 121.223 -0.079 0.000 2.593 167 L HA -0.007 4.333 4.340 0.000 0.000 0.287 167 L C 0.964 177.778 176.870 -0.093 0.000 1.243 167 L CA 2.074 56.863 54.840 -0.085 0.000 0.890 167 L CB -0.415 41.592 42.059 -0.087 0.000 1.134 167 L HN 0.868 nan 8.230 nan 0.000 0.502 168 G N 2.572 111.309 108.800 -0.105 0.000 2.143 168 G HA2 -0.067 3.893 3.960 0.000 0.000 0.248 168 G HA3 -0.067 3.893 3.960 0.000 0.000 0.248 168 G C 0.980 175.837 174.900 -0.072 0.000 0.991 168 G CA 0.373 45.401 45.100 -0.120 0.000 0.689 168 G HN 2.152 nan 8.290 nan 0.000 0.522 169 G N -1.152 107.646 108.800 -0.003 0.000 2.338 169 G HA2 -0.219 3.741 3.960 0.000 0.000 0.296 169 G HA3 -0.219 3.741 3.960 0.000 0.000 0.296 169 G C 0.284 175.215 174.900 0.052 0.000 1.040 169 G CA 0.891 46.061 45.100 0.117 0.000 1.004 169 G HN 0.802 nan 8.290 nan 0.000 0.509 170 R N -0.904 119.549 120.500 -0.078 0.000 2.474 170 R HA 0.694 5.034 4.340 0.000 0.000 0.295 170 R C -0.831 175.335 176.300 -0.224 0.000 0.980 170 R CA -0.810 55.188 56.100 -0.171 0.000 0.934 170 R CB 1.653 31.849 30.300 -0.174 0.000 1.101 170 R HN 0.449 nan 8.270 nan 0.000 0.469 171 Y N -0.173 119.792 120.300 -0.558 0.000 2.479 171 Y HA 0.349 4.899 4.550 0.000 0.000 0.338 171 Y C -1.376 174.311 175.900 -0.354 0.000 1.055 171 Y CA -0.309 57.498 58.100 -0.487 0.000 1.023 171 Y CB 2.220 40.300 38.460 -0.633 0.000 1.287 171 Y HN 0.504 nan 8.280 nan 0.000 0.447 172 T N 7.680 121.656 114.554 -0.962 0.000 2.921 172 T HA 0.420 4.770 4.350 0.000 0.000 0.297 172 T C -2.957 171.245 174.700 -0.829 0.000 1.013 172 T CA -1.503 60.222 62.100 -0.625 0.000 0.990 172 T CB 1.931 70.590 68.868 -0.348 0.000 1.023 172 T HN 0.347 nan 8.240 nan 0.000 0.447 173 P HA 0.244 nan 4.420 nan 0.000 0.269 173 P C 0.092 177.285 177.300 -0.178 0.000 1.215 173 P CA -0.309 62.657 63.100 -0.222 0.000 0.780 173 P CB 0.474 32.180 31.700 0.009 0.000 0.898 174 M N -0.037 119.501 119.600 -0.103 0.000 2.421 174 M HA 0.127 4.607 4.480 0.000 0.000 0.258 174 M C 0.843 177.124 176.300 -0.031 0.000 1.122 174 M CA 1.026 56.282 55.300 -0.074 0.000 1.078 174 M CB -0.381 32.183 32.600 -0.060 0.000 1.380 174 M HN 0.127 nan 8.290 nan 0.000 0.499 175 D N 0.472 120.868 120.400 -0.006 0.000 2.249 175 D HA 0.073 4.713 4.640 0.000 0.000 0.205 175 D C 0.526 176.827 176.300 0.000 0.000 0.962 175 D CA 0.767 54.770 54.000 0.005 0.000 0.860 175 D CB 0.443 41.257 40.800 0.024 0.000 0.955 175 D HN 0.487 nan 8.370 nan 0.000 0.505 176 c N -1.396 117.203 118.600 -0.002 0.000 3.295 176 c HA 0.604 5.174 4.570 0.000 0.000 0.341 176 c C -0.528 173.553 174.090 -0.014 0.000 1.418 176 c CA -1.504 54.822 56.329 -0.005 0.000 1.240 176 c CB 1.012 43.525 42.510 0.006 0.000 1.562 176 c HN 0.120 nan 8.230 nan 0.000 0.457 177 I N 2.498 123.057 120.570 -0.019 0.000 2.315 177 I HA 0.458 4.628 4.170 0.000 0.000 0.291 177 I C 0.253 176.351 176.117 -0.032 0.000 1.006 177 I CA 0.506 61.790 61.300 -0.027 0.000 1.265 177 I CB 1.218 39.198 38.000 -0.033 0.000 1.387 177 I HN 0.898 nan 8.210 nan 0.000 0.475 178 S N 9.065 124.754 115.700 -0.019 0.000 2.465 178 S HA 0.428 4.898 4.470 0.000 0.000 0.279 178 S C -1.220 173.318 174.600 -0.103 0.000 1.201 178 S CA -1.387 56.794 58.200 -0.031 0.000 1.053 178 S CB 1.027 64.270 63.200 0.072 0.000 0.953 178 S HN 0.610 nan 8.310 nan 0.000 0.488 179 P HA 0.031 nan 4.420 nan 0.000 0.245 179 P C -0.518 176.601 177.300 -0.300 0.000 1.212 179 P CA 0.352 63.264 63.100 -0.314 0.000 0.774 179 P CB -0.052 31.400 31.700 -0.414 0.000 0.999 180 H N 1.215 120.312 119.070 0.045 0.000 2.724 180 H HA 0.310 4.866 4.556 0.000 0.000 0.278 180 H C 0.114 175.516 175.328 0.122 0.000 1.159 180 H CA -0.422 55.663 56.048 0.063 0.000 1.254 180 H CB 0.431 30.226 29.762 0.056 0.000 1.412 180 H HN 0.088 nan 8.280 nan 0.000 0.488 181 K N 3.071 123.599 120.400 0.214 0.000 2.206 181 K HA 0.290 4.610 4.320 0.000 0.000 0.268 181 K C -0.402 176.386 176.600 0.313 0.000 1.111 181 K CA -0.369 56.087 56.287 0.282 0.000 0.955 181 K CB 0.855 33.447 32.500 0.154 0.000 1.406 181 K HN 0.193 nan 8.250 nan 0.000 0.427 182 V N 2.241 122.352 119.914 0.329 0.000 2.370 182 V HA 0.407 4.527 4.120 0.000 0.000 0.279 182 V C 0.135 176.203 176.094 -0.043 0.000 1.029 182 V CA -1.038 61.322 62.300 0.100 0.000 0.870 182 V CB 1.268 33.169 31.823 0.129 0.000 0.984 182 V HN 0.693 nan 8.190 nan 0.000 0.451 183 A N 6.615 129.062 122.820 -0.622 0.000 2.274 183 A HA 0.811 5.131 4.320 0.000 0.000 0.309 183 A C -0.419 176.970 177.584 -0.326 0.000 1.226 183 A CA -0.464 51.065 52.037 -0.846 0.000 0.853 183 A CB 0.272 18.419 19.000 -1.422 0.000 1.146 183 A HN 0.806 nan 8.150 nan 0.000 0.518 184 I N 3.632 124.185 120.570 -0.029 0.000 2.339 184 I HA 0.331 4.501 4.170 0.000 0.000 0.290 184 I C -0.657 175.481 176.117 0.036 0.000 0.994 184 I CA -0.157 61.157 61.300 0.025 0.000 1.191 184 I CB 1.248 39.367 38.000 0.197 0.000 1.343 184 I HN 0.491 nan 8.210 nan 0.000 0.458 185 I N 7.318 127.858 120.570 -0.049 0.000 2.378 185 I HA 0.433 4.603 4.170 0.000 0.000 0.291 185 I C -0.367 175.763 176.117 0.020 0.000 0.992 185 I CA -0.436 60.877 61.300 0.022 0.000 1.154 185 I CB 1.767 39.790 38.000 0.039 0.000 1.315 185 I HN 0.403 nan 8.210 nan 0.000 0.448 186 I N 8.361 128.918 120.570 -0.022 0.000 2.420 186 I HA 0.312 4.482 4.170 0.000 0.000 0.282 186 I C -2.277 173.891 176.117 0.085 0.000 1.019 186 I CA -2.033 59.230 61.300 -0.063 0.000 1.130 186 I CB 1.830 39.638 38.000 -0.321 0.000 1.262 186 I HN 0.265 nan 8.210 nan 0.000 0.454 187 P HA 0.129 nan 4.420 nan 0.000 0.268 187 P C -1.075 176.476 177.300 0.419 0.000 1.204 187 P CA 0.253 63.517 63.100 0.274 0.000 0.768 187 P CB 0.926 32.805 31.700 0.298 0.000 0.842 188 F N 2.803 122.912 119.950 0.266 0.000 2.628 188 F HA 0.600 5.127 4.527 0.000 0.000 0.309 188 F C -1.090 174.877 175.800 0.278 0.000 1.108 188 F CA -0.841 57.280 58.000 0.202 0.000 0.971 188 F CB 2.190 41.218 39.000 0.046 0.000 1.279 188 F HN 0.325 nan 8.300 nan 0.000 0.441 189 R N 4.693 124.901 120.500 -0.488 0.000 2.725 189 R HA 0.250 4.590 4.340 0.000 0.000 0.276 189 R C -1.095 174.769 176.300 -0.726 0.000 1.189 189 R CA -0.452 55.425 56.100 -0.372 0.000 1.083 189 R CB 0.910 31.283 30.300 0.123 0.000 1.262 189 R HN 0.845 nan 8.270 nan 0.000 0.415 190 N N 2.526 120.826 118.700 -0.668 0.000 2.714 190 N HA -0.180 4.560 4.740 0.000 0.000 0.253 190 N C -1.070 174.100 175.510 -0.567 0.000 1.024 190 N CA 0.874 53.659 53.050 -0.442 0.000 0.726 190 N CB -0.018 38.327 38.487 -0.236 0.000 0.908 190 N HN 0.680 nan 8.380 nan 0.000 0.542 191 R N 0.280 120.287 120.500 -0.822 0.000 2.661 191 R HA 0.121 4.461 4.340 0.000 0.000 0.429 191 R C 1.029 177.321 176.300 -0.012 0.000 1.044 191 R CA -0.338 55.455 56.100 -0.513 0.000 1.065 191 R CB 0.363 30.333 30.300 -0.550 0.000 1.377 191 R HN 0.369 nan 8.270 nan 0.000 0.600 192 Q N 1.616 121.487 119.800 0.118 0.000 2.045 192 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 192 Q C 1.499 177.578 176.000 0.132 0.000 0.991 192 Q CA 2.148 58.085 55.803 0.223 0.000 0.851 192 Q CB 0.123 28.947 28.738 0.143 0.000 0.911 192 Q HN 0.175 nan 8.270 nan 0.000 0.418 193 E N -0.672 119.569 120.200 0.067 0.000 2.070 193 E HA -0.217 4.133 4.350 0.000 0.000 0.197 193 E C 1.891 178.668 176.600 0.296 0.000 1.004 193 E CA 1.995 58.464 56.400 0.116 0.000 0.805 193 E CB -0.358 29.406 29.700 0.106 0.000 0.744 193 E HN 0.693 nan 8.360 nan 0.000 0.451 194 H N -0.605 118.566 119.070 0.168 0.000 2.353 194 H HA -0.085 4.471 4.556 0.000 0.000 0.300 194 H C 2.258 177.756 175.328 0.284 0.000 1.090 194 H CA 0.868 57.048 56.048 0.220 0.000 1.327 194 H CB -0.042 29.764 29.762 0.073 0.000 1.383 194 H HN 0.152 nan 8.280 nan 0.000 0.508 195 L N 1.335 122.767 121.223 0.349 0.000 2.079 195 L HA -0.226 4.114 4.340 0.000 0.000 0.210 195 L C 1.959 178.978 176.870 0.248 0.000 1.081 195 L CA 1.581 56.559 54.840 0.229 0.000 0.752 195 L CB -0.238 41.842 42.059 0.034 0.000 0.896 195 L HN 0.303 nan 8.230 nan 0.000 0.433 196 K N -0.938 119.569 120.400 0.179 0.000 2.009 196 K HA -0.231 4.089 4.320 0.000 0.000 0.210 196 K C 1.971 178.683 176.600 0.186 0.000 1.049 196 K CA 1.937 58.284 56.287 0.101 0.000 0.929 196 K CB -0.438 32.022 32.500 -0.068 0.000 0.714 196 K HN 0.274 nan 8.250 nan 0.000 0.440 197 Y N -0.600 119.880 120.300 0.299 0.000 2.128 197 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 197 Y C 2.416 178.630 175.900 0.524 0.000 1.154 197 Y CA 1.315 59.670 58.100 0.424 0.000 1.149 197 Y CB -0.340 38.437 38.460 0.529 0.000 0.976 197 Y HN 0.263 nan 8.280 nan 0.000 0.505 198 W N 0.766 122.331 121.300 0.441 0.000 2.318 198 W HA -0.276 4.384 4.660 0.000 0.000 0.313 198 W C 1.857 178.497 176.519 0.201 0.000 1.221 198 W CA 2.028 59.547 57.345 0.289 0.000 1.266 198 W CB -0.465 29.088 29.460 0.156 0.000 1.150 198 W HN -0.009 nan 8.180 nan 0.000 0.496 199 L N -0.944 120.569 121.223 0.484 0.000 2.056 199 L HA -0.238 4.103 4.340 0.000 0.000 0.207 199 L C 2.403 179.380 176.870 0.178 0.000 1.078 199 L CA 1.568 56.597 54.840 0.315 0.000 0.749 199 L CB -1.421 40.866 42.059 0.379 0.000 0.901 199 L HN 0.083 nan 8.230 nan 0.000 0.433 200 Y N 0.033 120.369 120.300 0.060 0.000 2.081 200 Y HA -0.347 4.203 4.550 0.000 0.000 0.280 200 Y C 2.334 178.124 175.900 -0.183 0.000 1.163 200 Y CA 1.776 59.820 58.100 -0.093 0.000 1.135 200 Y CB -0.504 37.838 38.460 -0.196 0.000 0.970 200 Y HN 0.054 nan 8.280 nan 0.000 0.498 201 Y N -1.576 118.686 120.300 -0.063 0.000 2.314 201 Y HA -0.117 4.433 4.550 0.000 0.000 0.294 201 Y C 2.297 177.940 175.900 -0.429 0.000 1.119 201 Y CA 0.369 58.308 58.100 -0.268 0.000 1.179 201 Y CB -0.106 38.286 38.460 -0.113 0.000 1.025 201 Y HN 0.112 nan 8.280 nan 0.000 0.541 202 L N -0.696 120.238 121.223 -0.481 0.000 2.095 202 L HA -0.184 4.156 4.340 0.000 0.000 0.204 202 L C 2.252 178.778 176.870 -0.573 0.000 1.080 202 L CA 1.710 56.071 54.840 -0.798 0.000 0.759 202 L CB -1.321 39.730 42.059 -1.681 0.000 0.914 202 L HN 0.357 nan 8.230 nan 0.000 0.439 203 H N 0.096 118.973 119.070 -0.322 0.000 2.319 203 H HA -0.116 4.440 4.556 0.000 0.000 0.297 203 H C -0.348 174.839 175.328 -0.235 0.000 1.097 203 H CA 1.760 57.703 56.048 -0.175 0.000 1.285 203 H CB -1.439 28.300 29.762 -0.039 0.000 1.368 203 H HN 0.242 nan 8.280 nan 0.000 0.495 204 P HA -0.093 nan 4.420 nan 0.000 0.217 204 P C 1.811 178.984 177.300 -0.211 0.000 1.150 204 P CA 1.096 64.087 63.100 -0.181 0.000 0.832 204 P CB -0.071 31.502 31.700 -0.213 0.000 0.787 205 I N -1.345 119.065 120.570 -0.266 0.000 2.163 205 I HA -0.215 3.955 4.170 0.000 0.000 0.240 205 I C 2.233 178.161 176.117 -0.315 0.000 1.081 205 I CA 1.325 62.452 61.300 -0.290 0.000 1.353 205 I CB -0.726 37.051 38.000 -0.372 0.000 1.054 205 I HN -0.131 nan 8.210 nan 0.000 0.407 206 L N 0.056 121.020 121.223 -0.433 0.000 2.127 206 L HA -0.258 4.082 4.340 0.000 0.000 0.211 206 L C 2.602 179.325 176.870 -0.244 0.000 1.089 206 L CA 1.437 55.969 54.840 -0.513 0.000 0.757 206 L CB -0.613 40.795 42.059 -1.084 0.000 0.899 206 L HN 0.347 nan 8.230 nan 0.000 0.434 207 Q N -0.423 119.246 119.800 -0.219 0.000 2.083 207 Q HA -0.151 4.189 4.340 0.000 0.000 0.198 207 Q C 2.365 178.315 176.000 -0.082 0.000 0.969 207 Q CA 1.139 56.787 55.803 -0.259 0.000 0.838 207 Q CB -0.044 28.396 28.738 -0.497 0.000 0.900 207 Q HN 0.408 nan 8.270 nan 0.000 0.436 208 R N 0.584 121.017 120.500 -0.111 0.000 2.127 208 R HA -0.139 4.201 4.340 0.000 0.000 0.238 208 R C 1.833 178.108 176.300 -0.042 0.000 1.134 208 R CA 1.130 57.188 56.100 -0.071 0.000 0.975 208 R CB -0.025 30.214 30.300 -0.102 0.000 0.865 208 R HN 0.383 nan 8.270 nan 0.000 0.447 209 Q N 0.567 120.337 119.800 -0.050 0.000 2.482 209 Q HA -0.039 4.301 4.340 0.000 0.000 0.209 209 Q C -0.379 175.669 176.000 0.080 0.000 0.961 209 Q CA 0.109 55.904 55.803 -0.012 0.000 0.945 209 Q CB 0.320 29.032 28.738 -0.044 0.000 1.012 209 Q HN 0.297 nan 8.270 nan 0.000 0.515 210 Q N 0.406 120.285 119.800 0.132 0.000 2.453 210 Q HA -0.190 4.150 4.340 0.000 0.000 0.330 210 Q C -1.007 175.157 176.000 0.272 0.000 1.417 210 Q CA 0.376 56.310 55.803 0.218 0.000 0.902 210 Q CB -1.925 26.898 28.738 0.142 0.000 1.154 210 Q HN 0.409 nan 8.270 nan 0.000 0.395 211 L N 0.138 121.584 121.223 0.372 0.000 2.331 211 L HA 0.478 4.818 4.340 0.000 0.000 0.275 211 L C 0.327 177.518 176.870 0.536 0.000 1.022 211 L CA -0.972 54.119 54.840 0.418 0.000 0.812 211 L CB 1.237 43.507 42.059 0.352 0.000 1.257 211 L HN 0.018 nan 8.230 nan 0.000 0.435 212 D N 2.242 122.862 120.400 0.368 0.000 2.456 212 D HA 0.290 4.930 4.640 0.000 0.000 0.219 212 D C -1.146 175.361 176.300 0.346 0.000 1.126 212 D CA -0.005 54.131 54.000 0.226 0.000 0.890 212 D CB 0.180 41.077 40.800 0.162 0.000 1.025 212 D HN 0.312 nan 8.370 nan 0.000 0.511 213 Y N 0.802 121.250 120.300 0.247 0.000 2.638 213 Y HA 0.849 5.399 4.550 0.000 0.000 0.339 213 Y C -0.374 175.694 175.900 0.280 0.000 1.084 213 Y CA -1.386 56.887 58.100 0.288 0.000 1.068 213 Y CB 1.258 39.863 38.460 0.241 0.000 1.294 213 Y HN 0.231 nan 8.280 nan 0.000 0.480 214 G N 1.551 110.611 108.800 0.432 0.000 2.659 214 G HA2 0.636 4.596 3.960 0.000 0.000 0.296 214 G HA3 0.636 4.596 3.960 0.000 0.000 0.296 214 G C -2.065 172.975 174.900 0.234 0.000 1.369 214 G CA -1.042 44.216 45.100 0.264 0.000 0.937 214 G HN 0.548 nan 8.290 nan 0.000 0.485 215 I N 0.935 121.516 120.570 0.017 0.000 2.362 215 I HA 0.379 4.549 4.170 0.000 0.000 0.289 215 I C -1.240 174.693 176.117 -0.307 0.000 0.994 215 I CA -1.354 59.964 61.300 0.031 0.000 1.158 215 I CB 0.985 39.120 38.000 0.226 0.000 1.315 215 I HN 0.364 nan 8.210 nan 0.000 0.451 216 Y N 4.841 125.162 120.300 0.035 0.000 2.326 216 Y HA 0.456 5.006 4.550 0.000 0.000 0.331 216 Y C 0.110 175.989 175.900 -0.035 0.000 0.962 216 Y CA -0.942 57.178 58.100 0.034 0.000 1.167 216 Y CB 2.007 40.471 38.460 0.007 0.000 1.148 216 Y HN 0.201 nan 8.280 nan 0.000 0.463 217 V N 5.760 125.722 119.914 0.079 0.000 2.333 217 V HA 0.280 4.400 4.120 0.000 0.000 0.274 217 V C -0.186 175.934 176.094 0.043 0.000 1.028 217 V CA -0.641 61.611 62.300 -0.080 0.000 0.851 217 V CB 0.618 32.226 31.823 -0.358 0.000 1.000 217 V HN 0.514 nan 8.190 nan 0.000 0.456 218 I N 4.497 125.121 120.570 0.091 0.000 2.281 218 I HA 0.272 4.442 4.170 0.000 0.000 0.293 218 I C 0.288 176.518 176.117 0.189 0.000 1.085 218 I CA -0.187 61.184 61.300 0.118 0.000 1.257 218 I CB 0.477 38.525 38.000 0.080 0.000 1.430 218 I HN 0.547 nan 8.210 nan 0.000 0.489 219 N N 5.932 124.756 118.700 0.207 0.000 2.420 219 N HA 0.059 4.799 4.740 0.000 0.000 0.249 219 N C -0.155 175.498 175.510 0.238 0.000 1.033 219 N CA -0.213 53.040 53.050 0.338 0.000 0.944 219 N CB 0.858 39.549 38.487 0.340 0.000 1.113 219 N HN 0.509 nan 8.380 nan 0.000 0.502 220 Q N 2.843 122.779 119.800 0.227 0.000 2.262 220 Q HA 0.331 4.671 4.340 0.000 0.000 0.272 220 Q C -0.496 175.603 176.000 0.166 0.000 1.076 220 Q CA -0.528 55.358 55.803 0.139 0.000 0.905 220 Q CB 0.424 29.198 28.738 0.059 0.000 1.182 220 Q HN 0.718 nan 8.270 nan 0.000 0.390 221 A N 3.619 126.525 122.820 0.144 0.000 2.332 221 A HA 0.704 5.024 4.320 0.000 0.000 0.258 221 A C 0.565 178.223 177.584 0.124 0.000 1.087 221 A CA 0.487 52.605 52.037 0.135 0.000 0.802 221 A CB 0.175 19.249 19.000 0.124 0.000 1.042 221 A HN 1.169 nan 8.150 nan 0.000 0.489 222 G N 0.280 109.145 108.800 0.108 0.000 2.760 222 G HA2 -0.104 3.856 3.960 0.000 0.000 0.246 222 G HA3 -0.104 3.856 3.960 0.000 0.000 0.246 222 G C -0.245 174.716 174.900 0.102 0.000 1.359 222 G CA 0.206 45.364 45.100 0.096 0.000 0.861 222 G HN 0.913 nan 8.290 nan 0.000 0.541 223 E N -0.167 120.086 120.200 0.088 0.000 2.887 223 E HA 0.357 4.707 4.350 0.000 0.000 0.206 223 E C 0.417 177.073 176.600 0.093 0.000 0.983 223 E CA 0.062 56.515 56.400 0.089 0.000 1.141 223 E CB 0.756 30.494 29.700 0.063 0.000 1.061 223 E HN 0.431 nan 8.360 nan 0.000 0.468 224 S N 0.913 116.676 115.700 0.106 0.000 2.686 224 S HA 0.311 4.781 4.470 0.000 0.000 0.270 224 S C 0.475 175.181 174.600 0.176 0.000 1.194 224 S CA -0.729 57.527 58.200 0.094 0.000 0.990 224 S CB 0.565 63.792 63.200 0.045 0.000 1.029 224 S HN 0.187 nan 8.310 nan 0.000 0.560 225 M N 1.996 121.708 119.600 0.187 0.000 2.286 225 M HA 0.040 4.520 4.480 0.000 0.000 0.365 225 M C -0.246 176.326 176.300 0.452 0.000 1.443 225 M CA 0.193 55.684 55.300 0.319 0.000 0.951 225 M CB -1.159 31.647 32.600 0.343 0.000 1.961 225 M HN 0.577 nan 8.290 nan 0.000 0.468 226 F N 4.415 124.507 119.950 0.237 0.000 2.506 226 F HA 0.089 4.616 4.527 0.000 0.000 0.351 226 F C 0.816 176.699 175.800 0.138 0.000 1.136 226 F CA 0.460 58.562 58.000 0.171 0.000 1.298 226 F CB 0.373 39.438 39.000 0.108 0.000 1.145 226 F HN 0.558 nan 8.300 nan 0.000 0.593 227 N N 5.428 123.778 118.700 -0.584 0.000 2.727 227 N HA 0.128 4.868 4.740 0.000 0.000 0.252 227 N C 0.836 175.998 175.510 -0.580 0.000 1.283 227 N CA -0.315 52.411 53.050 -0.539 0.000 0.782 227 N CB 0.458 38.429 38.487 -0.859 0.000 1.199 227 N HN 0.883 nan 8.380 nan 0.000 0.520 228 R N 2.077 122.413 120.500 -0.274 0.000 2.112 228 R HA -0.180 4.160 4.340 0.000 0.000 0.242 228 R C 1.550 177.786 176.300 -0.108 0.000 1.137 228 R CA 2.367 58.429 56.100 -0.064 0.000 0.944 228 R CB -0.086 30.300 30.300 0.142 0.000 0.857 228 R HN 0.449 nan 8.270 nan 0.000 0.435 229 A N 0.876 123.607 122.820 -0.147 0.000 1.933 229 A HA -0.190 4.130 4.320 0.000 0.000 0.218 229 A C 2.121 179.679 177.584 -0.043 0.000 1.175 229 A CA 1.676 53.658 52.037 -0.091 0.000 0.628 229 A CB -0.489 18.404 19.000 -0.179 0.000 0.814 229 A HN 0.456 nan 8.150 nan 0.000 0.444 230 K N -0.361 119.935 120.400 -0.173 0.000 2.097 230 K HA -0.020 4.300 4.320 0.000 0.000 0.205 230 K C 1.755 178.275 176.600 -0.133 0.000 1.050 230 K CA 1.143 57.332 56.287 -0.162 0.000 0.938 230 K CB -0.275 32.054 32.500 -0.286 0.000 0.718 230 K HN 0.476 nan 8.250 nan 0.000 0.442 231 L N 0.825 121.950 121.223 -0.164 0.000 2.141 231 L HA -0.144 4.196 4.340 0.000 0.000 0.209 231 L C 2.169 179.033 176.870 -0.010 0.000 1.094 231 L CA 0.719 55.488 54.840 -0.118 0.000 0.763 231 L CB -0.245 41.729 42.059 -0.141 0.000 0.908 231 L HN 0.204 nan 8.230 nan 0.000 0.437 232 L N -0.641 120.626 121.223 0.073 0.000 2.056 232 L HA -0.176 4.164 4.340 0.000 0.000 0.207 232 L C 2.307 179.272 176.870 0.158 0.000 1.078 232 L CA 0.847 55.821 54.840 0.223 0.000 0.749 232 L CB -0.655 41.595 42.059 0.318 0.000 0.901 232 L HN 0.320 nan 8.230 nan 0.000 0.433 233 N N 0.029 118.778 118.700 0.082 0.000 2.104 233 N HA -0.152 4.588 4.740 0.000 0.000 0.190 233 N C 1.897 177.423 175.510 0.027 0.000 1.024 233 N CA 1.215 54.314 53.050 0.082 0.000 0.853 233 N CB -0.486 38.031 38.487 0.051 0.000 1.008 233 N HN 0.076 nan 8.380 nan 0.000 0.424 234 V N 0.647 120.479 119.914 -0.137 0.000 2.343 234 V HA -0.167 3.954 4.120 0.000 0.000 0.247 234 V C 2.401 178.386 176.094 -0.181 0.000 1.051 234 V CA 2.034 64.103 62.300 -0.385 0.000 1.036 234 V CB -1.263 30.218 31.823 -0.571 0.000 0.654 234 V HN 0.364 nan 8.190 nan 0.000 0.451 235 G N -0.961 107.802 108.800 -0.062 0.000 2.450 235 G HA2 -0.321 3.639 3.960 0.000 0.000 0.220 235 G HA3 -0.321 3.639 3.960 0.000 0.000 0.220 235 G C 1.524 176.371 174.900 -0.089 0.000 1.130 235 G CA 1.022 46.100 45.100 -0.036 0.000 0.760 235 G HN 0.494 nan 8.290 nan 0.000 0.557 236 F N 1.456 121.266 119.950 -0.234 0.000 2.051 236 F HA 0.040 4.567 4.527 0.000 0.000 0.296 236 F C 2.690 178.319 175.800 -0.286 0.000 1.122 236 F CA 1.912 59.625 58.000 -0.479 0.000 1.201 236 F CB -0.153 38.372 39.000 -0.792 0.000 0.978 236 F HN 0.003 nan 8.300 nan 0.000 0.472 237 K N -0.100 120.238 120.400 -0.102 0.000 2.057 237 K HA -0.155 4.165 4.320 0.000 0.000 0.207 237 K C 1.997 178.537 176.600 -0.101 0.000 1.049 237 K CA 1.526 57.755 56.287 -0.096 0.000 0.931 237 K CB -0.280 32.318 32.500 0.163 0.000 0.714 237 K HN 0.297 nan 8.250 nan 0.000 0.440 238 E N 0.691 120.847 120.200 -0.073 0.000 2.047 238 E HA -0.152 4.198 4.350 0.000 0.000 0.191 238 E C 2.082 178.596 176.600 -0.144 0.000 0.987 238 E CA 1.096 57.469 56.400 -0.044 0.000 0.799 238 E CB -0.270 29.424 29.700 -0.009 0.000 0.752 238 E HN 0.279 nan 8.360 nan 0.000 0.449 239 A N 1.612 124.218 122.820 -0.357 0.000 1.908 239 A HA -0.167 4.153 4.320 0.000 0.000 0.218 239 A C 2.384 179.976 177.584 0.013 0.000 1.181 239 A CA 1.247 52.971 52.037 -0.521 0.000 0.627 239 A CB -0.862 17.668 19.000 -0.785 0.000 0.818 239 A HN 0.204 nan 8.150 nan 0.000 0.445 240 L N -0.924 120.284 121.223 -0.026 0.000 2.261 240 L HA -0.197 4.143 4.340 0.000 0.000 0.216 240 L C 2.262 179.149 176.870 0.029 0.000 1.114 240 L CA 1.431 56.286 54.840 0.025 0.000 0.777 240 L CB -0.353 41.602 42.059 -0.174 0.000 0.910 240 L HN 0.415 nan 8.230 nan 0.000 0.440 241 K N -0.721 119.694 120.400 0.025 0.000 2.432 241 K HA -0.106 4.214 4.320 0.000 0.000 0.196 241 K C 1.162 177.812 176.600 0.084 0.000 1.038 241 K CA 0.626 56.941 56.287 0.046 0.000 0.986 241 K CB 0.096 32.628 32.500 0.053 0.000 0.782 241 K HN 0.190 nan 8.250 nan 0.000 0.485 242 D N -1.013 119.472 120.400 0.141 0.000 2.259 242 D HA 0.026 4.666 4.640 0.000 0.000 0.216 242 D C -0.401 176.016 176.300 0.195 0.000 0.961 242 D CA 0.874 54.996 54.000 0.205 0.000 0.878 242 D CB 0.418 41.444 40.800 0.377 0.000 1.009 242 D HN -0.032 nan 8.370 nan 0.000 0.490 243 Y N 0.009 120.253 120.300 -0.093 0.000 2.689 243 Y HA 0.174 4.725 4.550 0.000 0.000 0.333 243 Y C -1.369 174.320 175.900 -0.351 0.000 1.208 243 Y CA -1.335 56.561 58.100 -0.340 0.000 1.055 243 Y CB 1.202 39.225 38.460 -0.729 0.000 1.304 243 Y HN -0.198 nan 8.280 nan 0.000 0.455 244 D N 1.597 121.525 120.400 -0.787 0.000 2.934 244 D HA 0.066 4.706 4.640 0.000 0.000 0.237 244 D C -0.717 175.329 176.300 -0.423 0.000 1.158 244 D CA 0.045 53.740 54.000 -0.509 0.000 0.971 244 D CB -1.317 39.201 40.800 -0.471 0.000 1.123 244 D HN 0.335 nan 8.370 nan 0.000 0.467 245 Y N 1.386 121.619 120.300 -0.112 0.000 2.597 245 Y HA -0.014 4.536 4.550 0.000 0.000 0.336 245 Y C 1.659 177.484 175.900 -0.125 0.000 1.216 245 Y CA -0.089 57.925 58.100 -0.144 0.000 1.463 245 Y CB 0.511 38.759 38.460 -0.353 0.000 1.303 245 Y HN 0.227 nan 8.280 nan 0.000 0.576 246 N N 0.199 118.924 118.700 0.041 0.000 2.170 246 N HA 0.167 4.907 4.740 0.000 0.000 0.222 246 N C -1.075 174.504 175.510 0.115 0.000 1.218 246 N CA -0.260 52.862 53.050 0.121 0.000 0.889 246 N CB 0.538 39.078 38.487 0.088 0.000 1.083 246 N HN 0.399 nan 8.380 nan 0.000 0.520 247 c N 0.186 118.692 118.600 -0.157 0.000 2.880 247 c HA 0.744 5.314 4.570 0.000 0.000 0.320 247 c C -2.080 171.633 174.090 -0.629 0.000 1.176 247 c CA -0.971 55.286 56.329 -0.120 0.000 1.390 247 c CB -0.096 42.419 42.510 0.009 0.000 1.846 247 c HN 0.268 nan 8.230 nan 0.000 0.478 248 F N 4.534 124.456 119.950 -0.046 0.000 2.539 248 F HA 0.548 5.075 4.527 0.000 0.000 0.328 248 F C 0.020 175.514 175.800 -0.511 0.000 1.148 248 F CA -0.697 57.091 58.000 -0.353 0.000 0.940 248 F CB 1.972 40.686 39.000 -0.476 0.000 1.194 248 F HN 0.342 nan 8.300 nan 0.000 0.438 249 V N 4.536 124.213 119.914 -0.394 0.000 2.350 249 V HA 0.335 4.455 4.120 0.000 0.000 0.276 249 V C -0.562 175.301 176.094 -0.385 0.000 1.028 249 V CA -0.730 61.405 62.300 -0.274 0.000 0.860 249 V CB 0.788 32.557 31.823 -0.089 0.000 0.990 249 V HN 0.462 nan 8.190 nan 0.000 0.453 250 F N 3.364 123.374 119.950 0.100 0.000 2.385 250 F HA 0.610 5.137 4.527 0.000 0.000 0.360 250 F C 0.573 176.396 175.800 0.038 0.000 1.122 250 F CA -0.079 57.982 58.000 0.103 0.000 1.090 250 F CB 1.752 40.869 39.000 0.195 0.000 1.150 250 F HN 0.440 nan 8.300 nan 0.000 0.472 251 S N 2.306 118.106 115.700 0.166 0.000 2.538 251 S HA 0.405 4.875 4.470 0.000 0.000 0.288 251 S C -0.991 173.659 174.600 0.082 0.000 1.108 251 S CA -0.941 57.341 58.200 0.136 0.000 0.971 251 S CB 0.938 64.287 63.200 0.248 0.000 1.041 251 S HN 0.485 nan 8.310 nan 0.000 0.483 252 D N 2.217 122.680 120.400 0.104 0.000 2.400 252 D HA 0.047 4.687 4.640 0.000 0.000 0.238 252 D C 1.223 177.545 176.300 0.037 0.000 1.157 252 D CA -0.022 54.026 54.000 0.080 0.000 0.889 252 D CB 1.271 42.131 40.800 0.100 0.000 1.199 252 D HN 0.288 nan 8.370 nan 0.000 0.436 253 V N 1.448 121.364 119.914 0.004 0.000 3.141 253 V HA -0.152 3.968 4.120 0.000 0.000 0.265 253 V C 0.670 176.847 176.094 0.139 0.000 1.126 253 V CA 1.518 63.801 62.300 -0.028 0.000 1.141 253 V CB -0.319 31.553 31.823 0.082 0.000 0.743 253 V HN 0.530 nan 8.190 nan 0.000 0.492 254 D N -1.109 119.351 120.400 0.100 0.000 2.462 254 D HA 0.162 4.802 4.640 0.000 0.000 0.221 254 D C 0.031 176.331 176.300 0.001 0.000 1.173 254 D CA -0.122 53.853 54.000 -0.041 0.000 0.831 254 D CB -0.250 40.398 40.800 -0.254 0.000 1.001 254 D HN 0.400 nan 8.370 nan 0.000 0.499 255 L N 0.578 121.923 121.223 0.204 0.000 2.305 255 L HA 0.487 4.827 4.340 0.000 0.000 0.284 255 L C -0.957 176.067 176.870 0.255 0.000 1.013 255 L CA -0.995 53.961 54.840 0.193 0.000 0.819 255 L CB 1.638 43.811 42.059 0.190 0.000 1.227 255 L HN -0.168 nan 8.230 nan 0.000 0.417 256 I N 5.527 126.183 120.570 0.143 0.000 2.465 256 I HA 0.471 4.641 4.170 0.000 0.000 0.291 256 I C -2.211 173.900 176.117 -0.009 0.000 1.014 256 I CA -2.184 59.123 61.300 0.012 0.000 1.093 256 I CB 1.981 39.936 38.000 -0.074 0.000 1.267 256 I HN 0.317 nan 8.210 nan 0.000 0.431 257 P HA 0.274 nan 4.420 nan 0.000 0.278 257 P C -0.180 177.064 177.300 -0.093 0.000 1.238 257 P CA -0.386 62.705 63.100 -0.015 0.000 0.794 257 P CB 1.112 32.837 31.700 0.040 0.000 0.955 258 M N 0.433 119.989 119.600 -0.073 0.000 2.428 258 M HA 0.128 4.608 4.480 0.000 0.000 0.239 258 M C 0.616 176.867 176.300 -0.081 0.000 1.121 258 M CA 0.484 55.724 55.300 -0.100 0.000 1.019 258 M CB -0.007 32.533 32.600 -0.100 0.000 1.485 258 M HN 0.321 nan 8.290 nan 0.000 0.484 259 N N 1.010 119.678 118.700 -0.053 0.000 2.500 259 N HA 0.047 4.787 4.740 0.000 0.000 0.291 259 N C -0.848 174.679 175.510 0.029 0.000 1.092 259 N CA -0.106 52.941 53.050 -0.005 0.000 0.890 259 N CB 1.265 39.744 38.487 -0.013 0.000 1.466 259 N HN 0.062 nan 8.380 nan 0.000 0.507 260 D N 1.674 122.086 120.400 0.019 0.000 2.390 260 D HA -0.088 4.553 4.640 0.000 0.000 0.235 260 D C 0.558 176.835 176.300 -0.037 0.000 1.040 260 D CA 0.840 54.813 54.000 -0.045 0.000 0.923 260 D CB -0.133 40.606 40.800 -0.101 0.000 0.886 260 D HN 0.534 nan 8.370 nan 0.000 0.532 261 H N -0.623 118.437 119.070 -0.018 0.000 2.544 261 H HA 0.138 4.694 4.556 0.000 0.000 0.269 261 H C 0.304 175.657 175.328 0.041 0.000 0.970 261 H CA 0.297 56.351 56.048 0.011 0.000 1.219 261 H CB -0.041 29.722 29.762 0.001 0.000 1.421 261 H HN 0.017 nan 8.280 nan 0.000 0.555 262 N N 1.600 120.387 118.700 0.145 0.000 2.605 262 N HA -0.027 4.713 4.740 0.000 0.000 0.258 262 N C -0.895 174.740 175.510 0.209 0.000 1.156 262 N CA -0.023 53.110 53.050 0.139 0.000 1.008 262 N CB -0.044 38.510 38.487 0.111 0.000 1.354 262 N HN 0.052 nan 8.380 nan 0.000 0.509 263 T N 3.483 118.165 114.554 0.213 0.000 2.870 263 T HA 0.009 4.359 4.350 0.000 0.000 0.300 263 T C 0.332 175.230 174.700 0.330 0.000 0.989 263 T CA 0.136 62.375 62.100 0.233 0.000 1.139 263 T CB 0.206 69.176 68.868 0.170 0.000 0.920 263 T HN 0.255 nan 8.240 nan 0.000 0.537 264 Y N 4.303 124.601 120.300 -0.004 0.000 2.971 264 Y HA 0.253 4.803 4.550 0.000 0.000 0.384 264 Y C 1.115 177.007 175.900 -0.012 0.000 1.166 264 Y CA -0.994 57.105 58.100 -0.001 0.000 1.973 264 Y CB -0.963 37.464 38.460 -0.056 0.000 2.082 264 Y HN 0.603 nan 8.280 nan 0.000 0.420 265 R N -1.974 118.581 120.500 0.092 0.000 3.003 265 R HA 0.808 5.148 4.340 0.000 0.000 0.251 265 R C -1.223 175.107 176.300 0.049 0.000 1.265 265 R CA -0.722 55.336 56.100 -0.070 0.000 1.026 265 R CB 0.194 30.196 30.300 -0.497 0.000 1.307 265 R HN 0.050 nan 8.270 nan 0.000 0.475 266 c N -0.047 118.517 118.600 -0.061 0.000 2.351 266 c HA 0.742 5.312 4.570 0.000 0.000 0.359 266 c C -0.602 173.447 174.090 -0.068 0.000 1.193 266 c CA -0.217 56.188 56.329 0.128 0.000 2.270 266 c CB 0.073 42.673 42.510 0.151 0.000 2.369 266 c HN 0.550 nan 8.230 nan 0.000 0.553 267 F N -0.171 119.832 119.950 0.090 0.000 2.764 267 F HA 0.373 4.900 4.527 0.000 0.000 0.347 267 F C 1.548 177.410 175.800 0.103 0.000 1.151 267 F CA -0.601 57.453 58.000 0.090 0.000 1.021 267 F CB 0.589 39.636 39.000 0.079 0.000 1.438 267 F HN 0.545 nan 8.300 nan 0.000 0.516 268 S N -0.905 114.968 115.700 0.289 0.000 2.507 268 S HA 0.049 4.519 4.470 0.000 0.000 0.235 268 S C 0.199 174.902 174.600 0.173 0.000 0.988 268 S CA 0.643 58.954 58.200 0.186 0.000 0.944 268 S CB -0.308 62.982 63.200 0.150 0.000 0.762 268 S HN 0.505 nan 8.310 nan 0.000 0.526 269 Q N 0.557 120.484 119.800 0.213 0.000 2.416 269 Q HA 0.518 4.858 4.340 0.000 0.000 0.281 269 Q C -3.183 172.941 176.000 0.207 0.000 1.067 269 Q CA -2.376 53.524 55.803 0.161 0.000 0.809 269 Q CB 1.593 30.398 28.738 0.113 0.000 1.418 269 Q HN 0.015 nan 8.270 nan 0.000 0.411 270 P HA -0.008 nan 4.420 nan 0.000 0.263 270 P C -0.546 176.941 177.300 0.311 0.000 1.175 270 P CA 0.314 63.582 63.100 0.281 0.000 0.761 270 P CB 0.465 32.281 31.700 0.194 0.000 0.794 271 R N 2.483 123.184 120.500 0.336 0.000 2.387 271 R HA 0.351 4.691 4.340 0.000 0.000 0.314 271 R C -0.915 175.487 176.300 0.170 0.000 0.958 271 R CA -0.648 55.563 56.100 0.184 0.000 0.846 271 R CB 0.185 30.529 30.300 0.073 0.000 1.147 271 R HN 0.456 nan 8.270 nan 0.000 0.447 272 H N 4.866 123.953 119.070 0.028 0.000 2.640 272 H HA 0.290 4.846 4.556 0.000 0.000 0.297 272 H C 0.393 175.643 175.328 -0.131 0.000 1.073 272 H CA -0.375 55.600 56.048 -0.121 0.000 1.305 272 H CB 0.565 30.344 29.762 0.028 0.000 1.404 272 H HN 0.757 nan 8.280 nan 0.000 0.459 273 I N 2.105 122.450 120.570 -0.376 0.000 2.628 273 I HA -0.050 4.120 4.170 0.000 0.000 0.255 273 I C 0.789 176.688 176.117 -0.363 0.000 1.119 273 I CA 0.406 61.498 61.300 -0.348 0.000 1.448 273 I CB 0.005 37.786 38.000 -0.365 0.000 1.133 273 I HN 0.509 nan 8.210 nan 0.000 0.438 274 S N 2.042 117.486 115.700 -0.427 0.000 3.869 274 S HA 0.182 4.652 4.470 0.000 0.000 0.241 274 S C 1.024 175.428 174.600 -0.326 0.000 1.363 274 S CA -0.489 57.576 58.200 -0.225 0.000 0.894 274 S CB -0.052 63.123 63.200 -0.042 0.000 1.519 274 S HN 0.285 nan 8.310 nan 0.000 0.470 275 V N -0.981 118.761 119.914 -0.287 0.000 2.878 275 V HA 0.513 4.633 4.120 0.000 0.000 0.250 275 V C 0.921 177.037 176.094 0.037 0.000 1.075 275 V CA 0.670 62.885 62.300 -0.142 0.000 1.096 275 V CB -0.701 31.061 31.823 -0.101 0.000 0.724 275 V HN 0.859 nan 8.190 nan 0.000 0.467 276 A N 1.034 123.885 122.820 0.052 0.000 3.030 276 A HA 0.756 5.076 4.320 0.000 0.000 0.335 276 A C -0.219 177.531 177.584 0.276 0.000 1.089 276 A CA -0.488 51.642 52.037 0.155 0.000 0.807 276 A CB 0.071 19.114 19.000 0.071 0.000 1.099 276 A HN 0.420 nan 8.150 nan 0.000 0.474 277 M N 1.497 121.263 119.600 0.276 0.000 2.235 277 M HA 0.149 4.629 4.480 0.000 0.000 0.351 277 M C 1.019 177.433 176.300 0.191 0.000 1.178 277 M CA -0.435 55.002 55.300 0.228 0.000 1.143 277 M CB 0.913 33.608 32.600 0.159 0.000 1.530 277 M HN 0.723 nan 8.290 nan 0.000 0.461 278 D N 1.935 122.408 120.400 0.121 0.000 2.219 278 D HA -0.200 4.440 4.640 0.000 0.000 0.205 278 D C 1.499 177.668 176.300 -0.219 0.000 0.970 278 D CA 1.325 55.230 54.000 -0.158 0.000 0.851 278 D CB -0.374 40.386 40.800 -0.067 0.000 0.943 278 D HN 0.654 nan 8.370 nan 0.000 0.488 279 K N -0.018 120.254 120.400 -0.213 0.000 2.209 279 K HA -0.111 4.209 4.320 0.000 0.000 0.204 279 K C 0.633 176.966 176.600 -0.445 0.000 1.048 279 K CA 0.729 56.789 56.287 -0.377 0.000 0.940 279 K CB -0.265 31.923 32.500 -0.520 0.000 0.729 279 K HN 0.229 nan 8.250 nan 0.000 0.451 280 F N 0.488 120.383 119.950 -0.091 0.000 2.772 280 F HA 0.274 4.802 4.527 0.000 0.000 0.302 280 F C 0.809 176.538 175.800 -0.120 0.000 1.136 280 F CA -0.171 57.768 58.000 -0.101 0.000 1.322 280 F CB 1.140 40.072 39.000 -0.113 0.000 0.967 280 F HN 0.187 nan 8.300 nan 0.000 0.513 281 G N 0.445 109.190 108.800 -0.092 0.000 2.356 281 G HA2 -0.360 3.600 3.960 0.000 0.000 0.296 281 G HA3 -0.360 3.600 3.960 0.000 0.000 0.296 281 G C 0.434 175.234 174.900 -0.168 0.000 1.022 281 G CA 0.483 45.421 45.100 -0.270 0.000 0.961 281 G HN 0.661 nan 8.290 nan 0.000 0.510 282 F N -2.447 117.533 119.950 0.049 0.000 3.034 282 F HA -0.251 4.276 4.527 0.000 0.000 0.286 282 F C 1.047 176.865 175.800 0.030 0.000 0.804 282 F CA 0.549 58.569 58.000 0.033 0.000 1.161 282 F CB -1.711 37.295 39.000 0.010 0.000 1.317 282 F HN 0.430 nan 8.300 nan 0.000 0.453 283 S N 0.411 116.223 115.700 0.185 0.000 2.537 283 S HA 0.657 5.127 4.470 0.000 0.000 0.301 283 S C -0.522 174.074 174.600 -0.005 0.000 1.092 283 S CA -0.677 57.570 58.200 0.078 0.000 1.048 283 S CB 2.091 65.308 63.200 0.029 0.000 1.053 283 S HN 0.213 nan 8.310 nan 0.000 0.501 284 L N 5.873 127.061 121.223 -0.059 0.000 2.278 284 L HA 0.413 4.753 4.340 0.000 0.000 0.287 284 L C -1.406 175.265 176.870 -0.332 0.000 1.072 284 L CA -1.730 53.016 54.840 -0.157 0.000 0.819 284 L CB 0.518 42.550 42.059 -0.046 0.000 1.176 284 L HN 0.421 nan 8.230 nan 0.000 0.435 285 P HA -0.180 nan 4.420 nan 0.000 0.217 285 P C -1.015 176.151 177.300 -0.224 0.000 1.151 285 P CA 1.605 64.279 63.100 -0.710 0.000 0.849 285 P CB -0.160 30.735 31.700 -1.341 0.000 0.787 286 Y N -7.812 112.348 120.300 -0.234 0.000 2.662 286 Y HA 0.363 4.913 4.550 0.000 0.000 0.334 286 Y C 0.660 176.504 175.900 -0.094 0.000 1.185 286 Y CA -1.084 56.934 58.100 -0.136 0.000 1.074 286 Y CB 0.111 38.493 38.460 -0.130 0.000 1.330 286 Y HN -0.375 nan 8.280 nan 0.000 0.458 287 V N 1.078 121.043 119.914 0.086 0.000 3.026 287 V HA -0.176 3.944 4.120 0.000 0.000 0.265 287 V C 0.818 176.862 176.094 -0.083 0.000 1.121 287 V CA 2.272 64.577 62.300 0.008 0.000 1.142 287 V CB -0.435 31.400 31.823 0.020 0.000 0.730 287 V HN 0.893 nan 8.190 nan 0.000 0.503 288 Q N -1.478 118.257 119.800 -0.107 0.000 2.247 288 Q HA 0.180 4.520 4.340 0.000 0.000 0.204 288 Q C 0.051 175.705 176.000 -0.577 0.000 0.872 288 Q CA -0.235 55.146 55.803 -0.704 0.000 0.951 288 Q CB 0.176 28.350 28.738 -0.941 0.000 1.099 288 Q HN 0.714 nan 8.270 nan 0.000 0.501 289 Y N 0.109 120.005 120.300 -0.673 0.000 2.544 289 Y HA 0.050 4.600 4.550 0.000 0.000 0.330 289 Y C -0.060 175.501 175.900 -0.564 0.000 1.136 289 Y CA -0.058 57.544 58.100 -0.831 0.000 1.417 289 Y CB 0.222 38.034 38.460 -1.081 0.000 1.229 289 Y HN 0.136 nan 8.280 nan 0.000 0.532 290 F N 4.795 124.055 119.950 -1.150 0.000 2.815 290 F HA 0.464 4.991 4.527 0.000 0.000 0.323 290 F C 0.637 175.947 175.800 -0.817 0.000 1.151 290 F CA -0.488 56.918 58.000 -0.989 0.000 1.191 290 F CB -0.053 38.671 39.000 -0.461 0.000 1.069 290 F HN 0.584 nan 8.300 nan 0.000 0.514 291 G N -0.286 107.788 108.800 -1.210 0.000 2.528 291 G HA2 0.465 4.426 3.960 0.000 0.000 0.289 291 G HA3 0.465 4.426 3.960 0.000 0.000 0.289 291 G C 0.679 175.506 174.900 -0.121 0.000 1.192 291 G CA 0.243 44.959 45.100 -0.639 0.000 0.921 291 G HN 0.838 nan 8.290 nan 0.000 0.512 292 G N -1.401 107.387 108.800 -0.019 0.000 3.692 292 G HA2 -0.130 3.830 3.960 0.000 0.000 0.265 292 G HA3 -0.130 3.830 3.960 0.000 0.000 0.265 292 G C -0.149 174.767 174.900 0.026 0.000 1.733 292 G CA 0.366 45.514 45.100 0.080 0.000 1.144 292 G HN 1.653 nan 8.290 nan 0.000 0.602 293 V N 1.847 121.747 119.914 -0.023 0.000 2.588 293 V HA 0.776 4.896 4.120 0.000 0.000 0.304 293 V C 0.165 176.154 176.094 -0.174 0.000 1.042 293 V CA 0.297 62.551 62.300 -0.076 0.000 0.877 293 V CB 1.474 33.233 31.823 -0.107 0.000 0.996 293 V HN 1.717 nan 8.190 nan 0.000 0.425 294 S N 2.710 118.331 115.700 -0.132 0.000 2.607 294 S HA 0.984 5.454 4.470 0.000 0.000 0.273 294 S C -0.806 173.854 174.600 0.100 0.000 1.148 294 S CA -0.417 57.683 58.200 -0.167 0.000 0.833 294 S CB 2.373 65.213 63.200 -0.600 0.000 1.130 294 S HN 1.680 nan 8.310 nan 0.000 0.470 295 A N 0.779 123.715 122.820 0.194 0.000 2.408 295 A HA 0.774 5.094 4.320 0.000 0.000 0.295 295 A C -1.777 176.056 177.584 0.414 0.000 1.040 295 A CA -0.541 51.659 52.037 0.272 0.000 0.707 295 A CB 0.939 20.027 19.000 0.146 0.000 1.235 295 A HN 0.715 nan 8.150 nan 0.000 0.418 296 L N 1.830 123.357 121.223 0.508 0.000 2.386 296 L HA 0.579 4.919 4.340 0.000 0.000 0.271 296 L C 0.842 177.987 176.870 0.459 0.000 0.993 296 L CA -0.147 54.996 54.840 0.506 0.000 0.819 296 L CB 2.158 44.594 42.059 0.627 0.000 1.294 296 L HN 0.844 nan 8.230 nan 0.000 0.414 297 S N 1.353 117.275 115.700 0.370 0.000 2.584 297 S HA 0.120 4.590 4.470 0.000 0.000 0.270 297 S C 1.158 176.031 174.600 0.455 0.000 1.346 297 S CA -0.206 58.205 58.200 0.351 0.000 1.018 297 S CB 0.669 64.022 63.200 0.255 0.000 0.899 297 S HN 0.731 nan 8.310 nan 0.000 0.542 298 K N 0.307 121.022 120.400 0.526 0.000 2.113 298 K HA -0.248 4.072 4.320 0.000 0.000 0.208 298 K C 2.156 178.987 176.600 0.385 0.000 1.047 298 K CA 1.811 58.456 56.287 0.596 0.000 0.928 298 K CB -0.277 32.563 32.500 0.566 0.000 0.716 298 K HN 0.649 nan 8.250 nan 0.000 0.446 299 Q N 0.818 120.786 119.800 0.279 0.000 2.083 299 Q HA -0.117 4.224 4.340 0.000 0.000 0.198 299 Q C 1.919 178.014 176.000 0.157 0.000 0.969 299 Q CA 1.675 57.592 55.803 0.190 0.000 0.838 299 Q CB 0.052 28.878 28.738 0.146 0.000 0.900 299 Q HN 0.415 nan 8.270 nan 0.000 0.436 300 Q N -1.138 118.774 119.800 0.188 0.000 2.061 300 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 300 Q C 1.842 177.911 176.000 0.114 0.000 0.984 300 Q CA 1.533 57.426 55.803 0.151 0.000 0.846 300 Q CB -0.327 28.532 28.738 0.201 0.000 0.902 300 Q HN 0.379 nan 8.270 nan 0.000 0.421 301 F N 0.975 120.914 119.950 -0.018 0.000 2.095 301 F HA -0.239 4.288 4.527 0.000 0.000 0.298 301 F C 1.815 177.430 175.800 -0.309 0.000 1.104 301 F CA 0.963 58.821 58.000 -0.238 0.000 1.232 301 F CB -0.122 38.610 39.000 -0.447 0.000 0.987 301 F HN 0.025 nan 8.300 nan 0.000 0.475 302 L N 0.436 121.618 121.223 -0.070 0.000 2.042 302 L HA -0.217 4.123 4.340 0.000 0.000 0.210 302 L C 2.908 179.697 176.870 -0.135 0.000 1.076 302 L CA 2.123 56.900 54.840 -0.104 0.000 0.749 302 L CB -1.565 40.537 42.059 0.071 0.000 0.893 302 L HN 0.411 nan 8.230 nan 0.000 0.432 303 S N -0.277 115.376 115.700 -0.078 0.000 2.399 303 S HA -0.157 4.313 4.470 0.000 0.000 0.231 303 S C 1.726 176.260 174.600 -0.110 0.000 1.022 303 S CA 1.281 59.441 58.200 -0.066 0.000 0.983 303 S CB -0.817 62.370 63.200 -0.022 0.000 0.803 303 S HN 0.583 nan 8.310 nan 0.000 0.480 304 I N -1.744 118.716 120.570 -0.183 0.000 3.875 304 I HA 0.402 4.572 4.170 0.000 0.000 0.329 304 I C 0.555 176.520 176.117 -0.254 0.000 1.295 304 I CA 0.155 61.343 61.300 -0.187 0.000 1.129 304 I CB -0.776 37.112 38.000 -0.186 0.000 1.008 304 I HN 0.245 nan 8.210 nan 0.000 0.413 305 N N 2.097 120.612 118.700 -0.308 0.000 2.776 305 N HA -0.140 4.600 4.740 0.000 0.000 0.249 305 N C 0.532 175.729 175.510 -0.522 0.000 1.111 305 N CA 0.982 53.844 53.050 -0.312 0.000 0.711 305 N CB -1.247 37.136 38.487 -0.173 0.000 1.065 305 N HN 1.020 nan 8.380 nan 0.000 0.556 306 G N -1.572 106.611 108.800 -1.029 0.000 2.569 306 G HA2 -0.256 3.704 3.960 0.000 0.000 0.259 306 G HA3 -0.256 3.704 3.960 0.000 0.000 0.259 306 G C -0.189 174.198 174.900 -0.855 0.000 1.263 306 G CA 0.114 44.115 45.100 -1.832 0.000 0.928 306 G HN 0.405 nan 8.290 nan 0.000 0.572 307 F N 2.499 122.101 119.950 -0.581 0.000 2.450 307 F HA 0.635 5.162 4.527 0.000 0.000 0.328 307 F C -1.159 174.505 175.800 -0.225 0.000 1.068 307 F CA -2.219 55.576 58.000 -0.342 0.000 1.007 307 F CB 0.819 39.657 39.000 -0.270 0.000 1.251 307 F HN 0.376 nan 8.300 nan 0.000 0.492 308 P HA 0.118 nan 4.420 nan 0.000 0.274 308 P C -0.495 176.821 177.300 0.027 0.000 1.237 308 P CA -0.088 63.041 63.100 0.048 0.000 0.793 308 P CB 1.171 32.951 31.700 0.133 0.000 0.977 309 N N 1.080 119.793 118.700 0.021 0.000 2.184 309 N HA 0.051 4.791 4.740 0.000 0.000 0.206 309 N C 0.454 175.886 175.510 -0.129 0.000 1.151 309 N CA 0.220 53.232 53.050 -0.063 0.000 0.878 309 N CB 0.091 38.580 38.487 0.003 0.000 1.014 309 N HN 0.504 nan 8.380 nan 0.000 0.512 310 N N -0.089 118.605 118.700 -0.009 0.000 2.235 310 N HA 0.068 4.808 4.740 0.000 0.000 0.209 310 N C -0.840 174.574 175.510 -0.160 0.000 1.122 310 N CA -0.093 52.951 53.050 -0.009 0.000 0.845 310 N CB 0.279 38.791 38.487 0.042 0.000 1.004 310 N HN 0.077 nan 8.380 nan 0.000 0.499 311 Y N 0.408 120.530 120.300 -0.297 0.000 2.518 311 Y HA 0.240 4.790 4.550 0.000 0.000 0.344 311 Y C -0.646 175.047 175.900 -0.345 0.000 0.982 311 Y CA -0.947 57.026 58.100 -0.212 0.000 1.234 311 Y CB -0.054 38.289 38.460 -0.195 0.000 1.114 311 Y HN 0.015 nan 8.280 nan 0.000 0.515 312 W N 2.304 123.640 121.300 0.061 0.000 2.469 312 W HA 0.614 5.274 4.660 0.000 0.000 0.320 312 W C 0.523 177.108 176.519 0.110 0.000 1.086 312 W CA -0.200 57.189 57.345 0.073 0.000 1.211 312 W CB 1.461 30.946 29.460 0.041 0.000 1.298 312 W HN 0.844 nan 8.180 nan 0.000 0.525 313 G N 1.587 110.605 108.800 0.363 0.000 2.796 313 G HA2 -0.282 3.679 3.960 0.000 0.000 0.571 313 G HA3 -0.282 3.679 3.960 0.000 0.000 0.571 313 G C -1.236 173.852 174.900 0.314 0.000 1.370 313 G CA -1.039 44.261 45.100 0.334 0.000 0.856 313 G HN 0.762 nan 8.290 nan 0.000 0.538 314 W N 1.291 122.677 121.300 0.143 0.000 2.210 314 W HA 0.502 5.162 4.660 0.000 0.000 0.330 314 W C 0.922 177.489 176.519 0.080 0.000 1.334 314 W CA 2.193 59.605 57.345 0.111 0.000 1.227 314 W CB 0.389 29.902 29.460 0.088 0.000 1.178 314 W HN 2.394 nan 8.180 nan 0.000 0.560 315 G N 3.031 111.319 108.800 -0.853 0.000 2.712 315 G HA2 0.357 4.317 3.960 0.000 0.000 0.686 315 G HA3 0.357 4.317 3.960 0.000 0.000 0.686 315 G C 0.591 175.248 174.900 -0.405 0.000 1.321 315 G CA 0.094 44.615 45.100 -0.966 0.000 0.813 315 G HN 2.108 nan 8.290 nan 0.000 0.599 316 G N 0.152 108.713 108.800 -0.398 0.000 2.435 316 G HA2 -0.225 3.735 3.960 0.000 0.000 0.245 316 G HA3 -0.225 3.735 3.960 0.000 0.000 0.245 316 G C 1.502 176.127 174.900 -0.459 0.000 1.073 316 G CA 1.580 46.541 45.100 -0.232 0.000 0.638 316 G HN 2.310 nan 8.290 nan 0.000 0.521 317 E N 2.163 121.985 120.200 -0.631 0.000 2.130 317 E HA -0.211 4.139 4.350 0.000 0.000 0.196 317 E C 1.846 178.038 176.600 -0.679 0.000 0.998 317 E CA 2.245 58.061 56.400 -0.973 0.000 0.806 317 E CB -0.787 28.542 29.700 -0.619 0.000 0.738 317 E HN 0.617 nan 8.360 nan 0.000 0.459 318 D N 1.129 121.236 120.400 -0.488 0.000 2.178 318 D HA -0.188 4.452 4.640 0.000 0.000 0.202 318 D C 1.340 177.480 176.300 -0.267 0.000 0.974 318 D CA 1.154 54.926 54.000 -0.379 0.000 0.841 318 D CB -0.487 40.080 40.800 -0.389 0.000 0.953 318 D HN 0.194 nan 8.370 nan 0.000 0.478 319 D N 0.763 121.020 120.400 -0.238 0.000 2.149 319 D HA -0.141 4.499 4.640 0.000 0.000 0.201 319 D C 1.715 177.936 176.300 -0.132 0.000 0.972 319 D CA 0.765 54.699 54.000 -0.110 0.000 0.835 319 D CB -0.187 40.584 40.800 -0.048 0.000 0.966 319 D HN 0.336 nan 8.370 nan 0.000 0.476 320 D N 1.171 121.412 120.400 -0.264 0.000 2.092 320 D HA -0.138 4.502 4.640 0.000 0.000 0.193 320 D C 2.357 178.506 176.300 -0.251 0.000 0.994 320 D CA 0.655 54.513 54.000 -0.238 0.000 0.828 320 D CB 0.010 40.526 40.800 -0.473 0.000 0.963 320 D HN 0.163 nan 8.370 nan 0.000 0.450 321 I N 0.118 120.473 120.570 -0.359 0.000 2.208 321 I HA -0.301 3.869 4.170 0.000 0.000 0.245 321 I C 2.523 178.403 176.117 -0.396 0.000 1.097 321 I CA 1.109 62.182 61.300 -0.377 0.000 1.363 321 I CB -0.480 37.183 38.000 -0.563 0.000 1.051 321 I HN 0.142 nan 8.210 nan 0.000 0.413 322 Y N 2.304 122.311 120.300 -0.489 0.000 2.181 322 Y HA -0.290 4.260 4.550 0.000 0.000 0.288 322 Y C 2.406 178.024 175.900 -0.469 0.000 1.146 322 Y CA 1.780 59.534 58.100 -0.576 0.000 1.164 322 Y CB -0.325 37.876 38.460 -0.431 0.000 0.982 322 Y HN 0.194 nan 8.280 nan 0.000 0.515 323 N N 0.556 119.047 118.700 -0.348 0.000 2.104 323 N HA -0.178 4.562 4.740 0.000 0.000 0.190 323 N C 1.852 176.945 175.510 -0.695 0.000 1.024 323 N CA 1.743 54.430 53.050 -0.606 0.000 0.853 323 N CB -0.433 37.817 38.487 -0.394 0.000 1.008 323 N HN 0.454 nan 8.380 nan 0.000 0.424 324 R N 0.664 120.958 120.500 -0.342 0.000 2.083 324 R HA -0.049 4.291 4.340 0.000 0.000 0.237 324 R C 2.333 178.485 176.300 -0.246 0.000 1.137 324 R CA 0.979 56.981 56.100 -0.162 0.000 0.951 324 R CB -0.593 29.631 30.300 -0.126 0.000 0.851 324 R HN 0.240 nan 8.270 nan 0.000 0.434 325 L N 0.226 121.201 121.223 -0.413 0.000 2.012 325 L HA -0.198 4.142 4.340 0.000 0.000 0.210 325 L C 2.771 179.402 176.870 -0.399 0.000 1.073 325 L CA 1.439 56.036 54.840 -0.404 0.000 0.748 325 L CB -0.747 40.965 42.059 -0.579 0.000 0.891 325 L HN 0.265 nan 8.230 nan 0.000 0.431 326 A N -0.033 122.421 122.820 -0.610 0.000 1.877 326 A HA -0.179 4.141 4.320 0.000 0.000 0.216 326 A C 2.150 179.599 177.584 -0.225 0.000 1.186 326 A CA 1.361 53.103 52.037 -0.490 0.000 0.620 326 A CB -0.947 17.654 19.000 -0.664 0.000 0.822 326 A HN 0.361 nan 8.150 nan 0.000 0.443 327 F N -1.053 118.789 119.950 -0.179 0.000 2.269 327 F HA -0.097 4.430 4.527 0.000 0.000 0.301 327 F C 2.350 178.088 175.800 -0.103 0.000 1.082 327 F CA 0.487 58.416 58.000 -0.117 0.000 1.360 327 F CB 0.116 39.053 39.000 -0.104 0.000 1.041 327 F HN 0.059 nan 8.300 nan 0.000 0.512 328 R N 0.526 121.057 120.500 0.051 0.000 2.356 328 R HA 0.134 4.474 4.340 0.000 0.000 0.234 328 R C 1.201 177.490 176.300 -0.019 0.000 0.929 328 R CA 0.550 56.652 56.100 0.003 0.000 1.084 328 R CB -0.473 29.807 30.300 -0.032 0.000 1.105 328 R HN 0.353 nan 8.270 nan 0.000 0.515 329 G N 0.958 109.743 108.800 -0.025 0.000 2.168 329 G HA2 -0.305 3.655 3.960 0.000 0.000 0.263 329 G HA3 -0.305 3.655 3.960 0.000 0.000 0.263 329 G C 0.287 175.157 174.900 -0.050 0.000 0.977 329 G CA 0.616 45.699 45.100 -0.030 0.000 0.659 329 G HN 0.268 nan 8.290 nan 0.000 0.533 330 M N 0.361 119.908 119.600 -0.089 0.000 2.371 330 M HA 0.611 5.091 4.480 0.000 0.000 0.301 330 M C 0.537 176.761 176.300 -0.127 0.000 1.173 330 M CA -0.323 54.927 55.300 -0.085 0.000 1.020 330 M CB 1.641 34.192 32.600 -0.081 0.000 1.490 330 M HN 0.139 nan 8.290 nan 0.000 0.485 331 S N -0.114 115.541 115.700 -0.075 0.000 2.751 331 S HA 0.701 5.171 4.470 0.000 0.000 0.310 331 S C -0.913 173.667 174.600 -0.033 0.000 1.128 331 S CA -0.944 57.219 58.200 -0.061 0.000 0.931 331 S CB 1.980 65.179 63.200 -0.002 0.000 1.177 331 S HN 0.459 nan 8.310 nan 0.000 0.530 332 V N 1.743 121.673 119.914 0.028 0.000 2.435 332 V HA 0.586 4.706 4.120 0.000 0.000 0.290 332 V C 0.075 176.233 176.094 0.106 0.000 1.030 332 V CA -0.499 61.864 62.300 0.105 0.000 0.881 332 V CB 1.588 33.528 31.823 0.195 0.000 0.983 332 V HN 0.867 nan 8.190 nan 0.000 0.445 333 S N 6.219 121.975 115.700 0.095 0.000 2.508 333 S HA 0.717 5.187 4.470 0.000 0.000 0.284 333 S C -0.428 174.146 174.600 -0.043 0.000 1.192 333 S CA -0.660 57.539 58.200 -0.001 0.000 1.070 333 S CB 0.540 63.701 63.200 -0.066 0.000 1.004 333 S HN 0.738 nan 8.310 nan 0.000 0.493 334 R N 3.076 123.532 120.500 -0.073 0.000 2.651 334 R HA 0.497 4.837 4.340 0.000 0.000 0.278 334 R C -2.645 173.586 176.300 -0.116 0.000 1.010 334 R CA -1.762 54.291 56.100 -0.078 0.000 0.896 334 R CB 1.899 32.216 30.300 0.028 0.000 1.211 334 R HN 0.549 nan 8.270 nan 0.000 0.456 335 P HA 0.039 nan 4.420 nan 0.000 0.274 335 P C -0.891 176.374 177.300 -0.057 0.000 1.256 335 P CA -0.479 62.565 63.100 -0.094 0.000 0.795 335 P CB 0.596 32.247 31.700 -0.082 0.000 1.038 336 N N -0.668 118.008 118.700 -0.041 0.000 2.354 336 N HA 0.090 4.830 4.740 0.000 0.000 0.246 336 N C 1.075 176.556 175.510 -0.049 0.000 1.285 336 N CA -0.454 52.574 53.050 -0.036 0.000 0.925 336 N CB 0.528 38.996 38.487 -0.032 0.000 1.174 336 N HN 0.355 nan 8.380 nan 0.000 0.478 337 A N 0.240 123.035 122.820 -0.042 0.000 2.024 337 A HA -0.139 4.181 4.320 0.000 0.000 0.220 337 A C 2.185 179.700 177.584 -0.115 0.000 1.164 337 A CA 1.947 53.952 52.037 -0.053 0.000 0.643 337 A CB -0.952 18.036 19.000 -0.021 0.000 0.806 337 A HN 0.654 nan 8.150 nan 0.000 0.451 338 V N -1.169 118.674 119.914 -0.119 0.000 2.500 338 V HA -0.042 4.078 4.120 0.000 0.000 0.243 338 V C 2.208 178.203 176.094 -0.166 0.000 1.039 338 V CA 1.240 63.437 62.300 -0.172 0.000 1.053 338 V CB -0.903 30.836 31.823 -0.141 0.000 0.695 338 V HN 0.621 nan 8.190 nan 0.000 0.463 339 I N -0.119 120.383 120.570 -0.115 0.000 2.928 339 I HA 0.295 4.465 4.170 0.000 0.000 0.266 339 I C 2.042 178.121 176.117 -0.064 0.000 1.234 339 I CA 1.304 62.555 61.300 -0.082 0.000 1.483 339 I CB -0.767 37.211 38.000 -0.036 0.000 1.097 339 I HN 0.247 nan 8.210 nan 0.000 0.455 340 G N 1.544 110.294 108.800 -0.082 0.000 2.985 340 G HA2 0.082 4.042 3.960 0.000 0.000 0.209 340 G HA3 0.082 4.042 3.960 0.000 0.000 0.209 340 G C 0.498 175.350 174.900 -0.080 0.000 1.165 340 G CA -0.427 44.629 45.100 -0.073 0.000 0.776 340 G HN 0.309 nan 8.290 nan 0.000 0.541 341 K N 1.161 121.473 120.400 -0.147 0.000 2.489 341 K HA 0.272 4.592 4.320 0.000 0.000 0.278 341 K C -0.479 176.091 176.600 -0.049 0.000 1.000 341 K CA 0.647 56.818 56.287 -0.192 0.000 1.012 341 K CB 0.472 32.701 32.500 -0.451 0.000 0.903 341 K HN 0.021 nan 8.250 nan 0.000 0.485 342 T N 2.949 117.538 114.554 0.059 0.000 2.933 342 T HA 0.313 4.663 4.350 0.000 0.000 0.305 342 T C -0.598 174.179 174.700 0.128 0.000 1.092 342 T CA -0.934 61.213 62.100 0.079 0.000 1.008 342 T CB 1.534 70.451 68.868 0.081 0.000 1.102 342 T HN 0.406 nan 8.240 nan 0.000 0.469 343 R N 1.886 122.450 120.500 0.106 0.000 2.474 343 R HA 0.621 4.961 4.340 0.000 0.000 0.295 343 R C -0.624 175.734 176.300 0.098 0.000 0.980 343 R CA -0.756 55.427 56.100 0.138 0.000 0.934 343 R CB 2.019 32.437 30.300 0.197 0.000 1.101 343 R HN 0.544 nan 8.270 nan 0.000 0.469 344 M N 3.811 123.418 119.600 0.011 0.000 2.294 344 M HA 0.379 4.859 4.480 0.000 0.000 0.335 344 M C -0.699 175.429 176.300 -0.286 0.000 1.079 344 M CA -0.678 54.558 55.300 -0.107 0.000 0.982 344 M CB 1.225 33.777 32.600 -0.081 0.000 1.651 344 M HN 0.545 nan 8.290 nan 0.000 0.437 345 I N 4.588 124.790 120.570 -0.613 0.000 2.662 345 I HA -0.007 4.163 4.170 0.000 0.000 0.285 345 I C 0.362 176.259 176.117 -0.366 0.000 1.161 345 I CA 0.019 60.786 61.300 -0.889 0.000 1.415 345 I CB 0.077 37.327 38.000 -1.249 0.000 1.385 345 I HN 0.688 nan 8.210 nan 0.000 0.552 346 R N 5.082 125.434 120.500 -0.247 0.000 2.538 346 R HA 0.098 4.438 4.340 0.000 0.000 0.282 346 R C -0.491 175.786 176.300 -0.038 0.000 1.009 346 R CA 0.540 56.547 56.100 -0.154 0.000 1.063 346 R CB 0.009 30.245 30.300 -0.105 0.000 0.945 346 R HN 0.685 nan 8.270 nan 0.000 0.414 347 H N -1.615 117.413 119.070 -0.071 0.000 3.017 347 H HA 0.546 5.102 4.556 0.000 0.000 0.346 347 H C -1.007 174.298 175.328 -0.038 0.000 1.286 347 H CA -0.998 55.046 56.048 -0.005 0.000 1.120 347 H CB 0.852 30.676 29.762 0.102 0.000 1.860 347 H HN 0.515 nan 8.280 nan 0.000 0.542 348 S N 0.579 116.340 115.700 0.102 0.000 2.707 348 S HA 0.497 4.967 4.470 0.000 0.000 0.276 348 S C 0.121 174.783 174.600 0.103 0.000 1.179 348 S CA -1.199 57.009 58.200 0.014 0.000 0.992 348 S CB 1.030 64.230 63.200 0.001 0.000 1.030 348 S HN 0.727 nan 8.310 nan 0.000 0.554 349 R N 0.659 121.156 120.500 -0.005 0.000 2.679 349 R HA 0.223 4.563 4.340 0.000 0.000 0.268 349 R C -0.543 175.752 176.300 -0.009 0.000 1.044 349 R CA 0.059 56.148 56.100 -0.019 0.000 1.105 349 R CB 0.113 30.359 30.300 -0.090 0.000 0.989 349 R HN 0.627 nan 8.270 nan 0.000 0.447 350 D N 1.435 121.820 120.400 -0.025 0.000 2.175 350 D HA 0.102 4.742 4.640 0.000 0.000 0.248 350 D C -0.217 176.067 176.300 -0.026 0.000 1.047 350 D CA -0.508 53.458 54.000 -0.056 0.000 0.883 350 D CB 1.623 42.344 40.800 -0.131 0.000 1.180 350 D HN 0.074 nan 8.370 nan 0.000 0.438 351 K N 1.440 121.826 120.400 -0.023 0.000 2.326 351 K HA 0.015 4.335 4.320 0.000 0.000 0.275 351 K C 0.207 176.828 176.600 0.035 0.000 1.018 351 K CA -0.028 56.263 56.287 0.006 0.000 0.962 351 K CB 0.340 32.841 32.500 0.003 0.000 0.953 351 K HN 0.136 nan 8.250 nan 0.000 0.475 352 K N 0.875 121.316 120.400 0.068 0.000 3.446 352 K HA -0.224 4.096 4.320 0.000 0.000 0.312 352 K C -0.602 176.107 176.600 0.182 0.000 1.329 352 K CA 1.328 57.687 56.287 0.119 0.000 0.935 352 K CB -2.124 30.453 32.500 0.127 0.000 1.281 352 K HN 0.750 nan 8.250 nan 0.000 0.457 353 N N 1.165 119.955 118.700 0.149 0.000 2.588 353 N HA 0.016 4.756 4.740 0.000 0.000 0.298 353 N C -0.910 174.725 175.510 0.208 0.000 1.718 353 N CA -0.233 52.947 53.050 0.216 0.000 0.888 353 N CB 0.588 39.161 38.487 0.144 0.000 1.389 353 N HN 0.167 nan 8.380 nan 0.000 0.491 354 E N -0.191 120.109 120.200 0.167 0.000 2.366 354 E HA 0.348 4.698 4.350 0.000 0.000 0.266 354 E C -2.427 174.306 176.600 0.222 0.000 1.051 354 E CA -1.947 54.530 56.400 0.127 0.000 0.884 354 E CB -0.271 29.478 29.700 0.082 0.000 1.006 354 E HN 0.126 nan 8.360 nan 0.000 0.417 355 P HA -0.147 nan 4.420 nan 0.000 0.262 355 P C -0.317 177.144 177.300 0.268 0.000 1.151 355 P CA 0.550 63.867 63.100 0.361 0.000 0.757 355 P CB 0.162 32.002 31.700 0.233 0.000 0.754 356 N N 5.272 124.124 118.700 0.254 0.000 2.406 356 N HA 0.147 4.888 4.740 0.000 0.000 0.251 356 N C -1.721 173.833 175.510 0.074 0.000 1.069 356 N CA -2.281 50.859 53.050 0.150 0.000 0.947 356 N CB 0.295 38.860 38.487 0.130 0.000 1.111 356 N HN 0.152 nan 8.380 nan 0.000 0.497 357 P HA -0.122 nan 4.420 nan 0.000 0.219 357 P C 0.394 177.763 177.300 0.115 0.000 1.146 357 P CA 1.358 64.538 63.100 0.134 0.000 0.808 357 P CB 0.272 32.047 31.700 0.126 0.000 0.779 358 Q N -0.928 118.901 119.800 0.048 0.000 2.424 358 Q HA -0.001 4.339 4.340 0.000 0.000 0.204 358 Q C 2.195 178.171 176.000 -0.040 0.000 0.933 358 Q CA 0.099 55.916 55.803 0.023 0.000 0.929 358 Q CB -0.255 28.474 28.738 -0.014 0.000 1.037 358 Q HN 0.368 nan 8.270 nan 0.000 0.511 359 R N 0.401 120.824 120.500 -0.128 0.000 2.096 359 R HA -0.189 4.151 4.340 0.000 0.000 0.240 359 R C 1.529 177.770 176.300 -0.098 0.000 1.139 359 R CA 1.864 57.871 56.100 -0.155 0.000 0.952 359 R CB -1.031 29.124 30.300 -0.242 0.000 0.854 359 R HN 0.158 nan 8.270 nan 0.000 0.436 360 F N 1.693 121.708 119.950 0.108 0.000 2.120 360 F HA -0.209 4.318 4.527 0.000 0.000 0.300 360 F C 2.524 178.378 175.800 0.089 0.000 1.095 360 F CA 1.575 59.628 58.000 0.088 0.000 1.249 360 F CB -0.375 38.668 39.000 0.072 0.000 0.995 360 F HN 0.159 nan 8.300 nan 0.000 0.480 361 D N -0.089 120.464 120.400 0.255 0.000 2.234 361 D HA -0.070 4.570 4.640 0.000 0.000 0.205 361 D C 2.221 178.669 176.300 0.246 0.000 0.962 361 D CA 0.635 54.774 54.000 0.232 0.000 0.855 361 D CB 0.120 41.028 40.800 0.179 0.000 0.951 361 D HN 0.306 nan 8.370 nan 0.000 0.500 362 R N 0.089 120.660 120.500 0.118 0.000 2.073 362 R HA -0.044 4.296 4.340 0.000 0.000 0.229 362 R C 2.366 178.801 176.300 0.225 0.000 1.120 362 R CA 0.501 56.644 56.100 0.071 0.000 0.967 362 R CB -0.220 29.883 30.300 -0.330 0.000 0.862 362 R HN 0.146 nan 8.270 nan 0.000 0.436 363 I N 1.477 122.194 120.570 0.245 0.000 2.361 363 I HA -0.203 3.967 4.170 0.000 0.000 0.251 363 I C 2.397 178.591 176.117 0.130 0.000 1.133 363 I CA 1.257 62.684 61.300 0.211 0.000 1.413 363 I CB -0.402 37.686 38.000 0.146 0.000 1.073 363 I HN 0.140 nan 8.210 nan 0.000 0.424 364 A N -0.944 121.926 122.820 0.085 0.000 2.172 364 A HA -0.161 4.159 4.320 0.000 0.000 0.216 364 A C 1.272 178.626 177.584 -0.383 0.000 1.154 364 A CA 1.421 53.385 52.037 -0.121 0.000 0.701 364 A CB -0.931 17.973 19.000 -0.160 0.000 0.789 364 A HN 0.596 nan 8.150 nan 0.000 0.465 365 H N -2.188 116.950 119.070 0.114 0.000 2.575 365 H HA 0.186 4.742 4.556 0.000 0.000 0.256 365 H C 1.386 176.779 175.328 0.109 0.000 1.162 365 H CA 0.431 56.533 56.048 0.089 0.000 0.969 365 H CB 0.209 30.001 29.762 0.049 0.000 1.796 365 H HN 0.267 nan 8.280 nan 0.000 0.607 366 T N 0.055 114.754 114.554 0.242 0.000 2.737 366 T HA -0.234 4.116 4.350 0.000 0.000 0.269 366 T C 2.025 176.851 174.700 0.211 0.000 1.040 366 T CA 1.544 63.805 62.100 0.269 0.000 1.142 366 T CB 0.131 69.186 68.868 0.311 0.000 0.861 366 T HN 0.409 nan 8.240 nan 0.000 0.456 367 K N 0.699 121.158 120.400 0.099 0.000 2.063 367 K HA -0.190 4.130 4.320 0.000 0.000 0.208 367 K C 2.057 178.540 176.600 -0.196 0.000 1.048 367 K CA 1.627 57.648 56.287 -0.444 0.000 0.928 367 K CB 0.006 32.057 32.500 -0.748 0.000 0.713 367 K HN 0.266 nan 8.250 nan 0.000 0.442 368 E N -0.902 119.269 120.200 -0.048 0.000 2.230 368 E HA -0.068 4.283 4.350 0.000 0.000 0.192 368 E C 1.639 178.242 176.600 0.004 0.000 0.987 368 E CA 1.466 57.856 56.400 -0.017 0.000 0.841 368 E CB 0.278 30.000 29.700 0.037 0.000 0.783 368 E HN 0.512 nan 8.360 nan 0.000 0.481 369 T N -2.351 112.227 114.554 0.041 0.000 3.037 369 T HA 0.162 4.512 4.350 0.000 0.000 0.251 369 T C 1.801 176.521 174.700 0.033 0.000 1.079 369 T CA -0.128 61.997 62.100 0.041 0.000 1.067 369 T CB -0.027 68.883 68.868 0.070 0.000 0.948 369 T HN -0.059 nan 8.240 nan 0.000 0.496 370 M N 1.166 120.785 119.600 0.031 0.000 2.110 370 M HA -0.083 4.397 4.480 0.000 0.000 0.257 370 M C 2.209 178.497 176.300 -0.019 0.000 1.071 370 M CA 2.021 57.328 55.300 0.012 0.000 1.096 370 M CB -0.767 31.842 32.600 0.014 0.000 1.300 370 M HN 0.250 nan 8.290 nan 0.000 0.411 371 L N -0.954 120.252 121.223 -0.028 0.000 2.051 371 L HA -0.267 4.073 4.340 0.000 0.000 0.214 371 L C 2.263 179.117 176.870 -0.026 0.000 1.076 371 L CA 1.391 56.210 54.840 -0.034 0.000 0.758 371 L CB -0.601 41.436 42.059 -0.036 0.000 0.890 371 L HN 0.318 nan 8.230 nan 0.000 0.433 372 S N -2.496 113.196 115.700 -0.014 0.000 2.502 372 S HA 0.012 4.482 4.470 0.000 0.000 0.215 372 S C 0.310 174.912 174.600 0.003 0.000 1.009 372 S CA -0.213 57.984 58.200 -0.006 0.000 0.908 372 S CB 0.151 63.350 63.200 -0.001 0.000 0.801 372 S HN 0.311 nan 8.310 nan 0.000 0.505 373 D N 0.699 121.103 120.400 0.006 0.000 2.392 373 D HA 0.592 5.232 4.640 0.000 0.000 0.228 373 D C 0.284 176.582 176.300 -0.004 0.000 1.074 373 D CA 0.178 54.189 54.000 0.018 0.000 0.838 373 D CB 0.640 41.466 40.800 0.044 0.000 1.067 373 D HN 0.245 nan 8.370 nan 0.000 0.511 374 G N 2.309 111.100 108.800 -0.015 0.000 2.491 374 G HA2 -0.092 3.868 3.960 0.000 0.000 0.183 374 G HA3 -0.092 3.868 3.960 0.000 0.000 0.183 374 G C 0.188 175.055 174.900 -0.054 0.000 1.221 374 G CA -0.212 44.851 45.100 -0.062 0.000 0.996 374 G HN 0.414 nan 8.290 nan 0.000 0.474 375 L N 1.852 123.002 121.223 -0.121 0.000 2.013 375 L HA -0.076 4.264 4.340 0.000 0.000 0.212 375 L C 2.773 179.649 176.870 0.011 0.000 1.073 375 L CA 3.198 58.006 54.840 -0.053 0.000 0.753 375 L CB -0.990 40.994 42.059 -0.125 0.000 0.890 375 L HN 0.757 nan 8.230 nan 0.000 0.432 376 N N -1.555 117.138 118.700 -0.011 0.000 2.453 376 N HA -0.120 4.621 4.740 0.000 0.000 0.183 376 N C 1.312 176.837 175.510 0.024 0.000 1.041 376 N CA 1.267 54.323 53.050 0.011 0.000 0.900 376 N CB -0.708 37.777 38.487 -0.004 0.000 0.961 376 N HN 0.508 nan 8.380 nan 0.000 0.443 377 S N -1.286 114.431 115.700 0.027 0.000 2.559 377 S HA 0.247 4.717 4.470 0.000 0.000 0.226 377 S C 0.322 174.963 174.600 0.068 0.000 1.000 377 S CA -0.828 57.397 58.200 0.041 0.000 0.948 377 S CB -0.360 62.861 63.200 0.034 0.000 0.870 377 S HN 0.197 nan 8.310 nan 0.000 0.497 378 L N 4.139 125.415 121.223 0.088 0.000 2.499 378 L HA 0.463 4.803 4.340 0.000 0.000 0.273 378 L C -0.190 176.787 176.870 0.177 0.000 1.195 378 L CA 1.125 56.054 54.840 0.148 0.000 0.882 378 L CB 0.428 42.598 42.059 0.185 0.000 1.133 378 L HN 0.446 nan 8.230 nan 0.000 0.483 379 T N 2.742 117.421 114.554 0.208 0.000 2.971 379 T HA 0.718 5.068 4.350 0.000 0.000 0.304 379 T C -0.848 173.998 174.700 0.242 0.000 1.038 379 T CA -0.514 61.663 62.100 0.129 0.000 1.007 379 T CB 1.262 70.173 68.868 0.072 0.000 1.055 379 T HN 0.747 nan 8.240 nan 0.000 0.451 380 Y N 0.083 120.420 120.300 0.062 0.000 2.750 380 Y HA 0.808 5.358 4.550 0.000 0.000 0.335 380 Y C -1.854 174.081 175.900 0.060 0.000 1.252 380 Y CA -1.787 56.353 58.100 0.066 0.000 1.064 380 Y CB 1.417 39.915 38.460 0.063 0.000 1.321 380 Y HN 0.646 nan 8.280 nan 0.000 0.451 381 M N 2.903 122.628 119.600 0.207 0.000 2.093 381 M HA 0.394 4.874 4.480 0.000 0.000 0.297 381 M C -1.624 174.806 176.300 0.216 0.000 0.938 381 M CA -0.866 54.499 55.300 0.108 0.000 0.920 381 M CB 1.635 34.283 32.600 0.081 0.000 1.517 381 M HN 0.660 nan 8.290 nan 0.000 0.427 382 V N 6.166 126.210 119.914 0.217 0.000 2.439 382 V HA 0.090 4.210 4.120 0.000 0.000 0.271 382 V C 1.352 177.526 176.094 0.134 0.000 1.040 382 V CA 0.248 62.678 62.300 0.216 0.000 1.002 382 V CB 0.581 32.534 31.823 0.218 0.000 1.000 382 V HN 0.804 nan 8.190 nan 0.000 0.477 383 L N 3.470 124.769 121.223 0.127 0.000 2.416 383 L HA 0.374 4.714 4.340 0.000 0.000 0.216 383 L C 0.901 177.823 176.870 0.087 0.000 1.098 383 L CA 0.636 55.534 54.840 0.097 0.000 0.840 383 L CB 0.208 42.325 42.059 0.098 0.000 0.981 383 L HN 0.725 nan 8.230 nan 0.000 0.462 384 E N -0.465 119.793 120.200 0.098 0.000 2.400 384 E HA 0.370 4.720 4.350 0.000 0.000 0.285 384 E C -1.852 174.801 176.600 0.089 0.000 1.005 384 E CA -0.414 56.036 56.400 0.083 0.000 0.816 384 E CB 2.524 32.273 29.700 0.082 0.000 1.220 384 E HN -0.258 nan 8.360 nan 0.000 0.426 385 V N 3.676 123.628 119.914 0.064 0.000 2.483 385 V HA 0.451 4.571 4.120 0.000 0.000 0.297 385 V C -0.695 175.399 176.094 -0.001 0.000 1.027 385 V CA -0.783 61.553 62.300 0.059 0.000 0.855 385 V CB 1.640 33.503 31.823 0.067 0.000 0.995 385 V HN 0.557 nan 8.190 nan 0.000 0.424 386 Q N 3.089 122.869 119.800 -0.033 0.000 2.375 386 Q HA 0.630 4.970 4.340 0.000 0.000 0.271 386 Q C -0.929 174.877 176.000 -0.323 0.000 1.074 386 Q CA -0.938 54.738 55.803 -0.211 0.000 0.808 386 Q CB 3.167 31.745 28.738 -0.267 0.000 1.327 386 Q HN 0.570 nan 8.270 nan 0.000 0.441 387 R N 1.185 121.418 120.500 -0.446 0.000 2.295 387 R HA 0.489 4.829 4.340 0.000 0.000 0.324 387 R C -1.073 174.848 176.300 -0.632 0.000 0.968 387 R CA -0.112 55.749 56.100 -0.399 0.000 0.837 387 R CB 0.807 30.969 30.300 -0.229 0.000 1.133 387 R HN 0.455 nan 8.270 nan 0.000 0.450 388 Y N 3.420 123.504 120.300 -0.359 0.000 2.528 388 Y HA 0.330 4.881 4.550 0.000 0.000 0.335 388 Y C -1.207 174.532 175.900 -0.268 0.000 1.093 388 Y CA -2.316 55.561 58.100 -0.373 0.000 1.134 388 Y CB 1.461 39.507 38.460 -0.689 0.000 1.253 388 Y HN 0.526 nan 8.280 nan 0.000 0.478 389 P HA -0.160 nan 4.420 nan 0.000 0.218 389 P C 0.877 178.178 177.300 0.001 0.000 1.148 389 P CA 1.387 64.474 63.100 -0.023 0.000 0.822 389 P CB 0.490 32.187 31.700 -0.006 0.000 0.784 390 L N -2.207 119.064 121.223 0.081 0.000 2.607 390 L HA 0.204 4.544 4.340 0.000 0.000 0.228 390 L C 0.579 177.765 176.870 0.527 0.000 1.123 390 L CA -0.011 54.999 54.840 0.284 0.000 0.890 390 L CB -1.142 41.157 42.059 0.400 0.000 1.103 390 L HN 0.118 nan 8.230 nan 0.000 0.468 391 Y N -5.508 114.890 120.300 0.163 0.000 2.889 391 Y HA 0.419 4.969 4.550 0.000 0.000 0.379 391 Y C -0.832 175.083 175.900 0.026 0.000 1.179 391 Y CA -1.555 56.585 58.100 0.066 0.000 1.178 391 Y CB 0.034 38.521 38.460 0.046 0.000 1.460 391 Y HN -0.316 nan 8.280 nan 0.000 0.472 392 T N 2.620 117.161 114.554 -0.021 0.000 2.795 392 T HA 0.438 4.788 4.350 0.000 0.000 0.282 392 T C -1.050 173.767 174.700 0.196 0.000 0.980 392 T CA -0.792 61.278 62.100 -0.050 0.000 1.012 392 T CB 1.074 69.846 68.868 -0.160 0.000 0.936 392 T HN 0.640 nan 8.240 nan 0.000 0.457 393 K N 3.859 124.387 120.400 0.214 0.000 2.307 393 K HA 0.545 4.865 4.320 0.000 0.000 0.263 393 K C -1.094 175.619 176.600 0.187 0.000 0.973 393 K CA -0.631 55.819 56.287 0.273 0.000 0.846 393 K CB 0.652 33.394 32.500 0.404 0.000 1.100 393 K HN 0.554 nan 8.250 nan 0.000 0.438 394 I N 3.770 124.445 120.570 0.174 0.000 2.359 394 I HA 0.089 4.260 4.170 0.000 0.000 0.284 394 I C 0.051 176.255 176.117 0.145 0.000 1.018 394 I CA -0.688 60.705 61.300 0.155 0.000 1.173 394 I CB 1.827 39.922 38.000 0.158 0.000 1.326 394 I HN 0.558 nan 8.210 nan 0.000 0.462 395 T N 7.272 121.914 114.554 0.147 0.000 2.729 395 T HA 0.522 4.872 4.350 0.000 0.000 0.296 395 T C -0.321 174.466 174.700 0.144 0.000 0.928 395 T CA -0.423 61.768 62.100 0.152 0.000 1.045 395 T CB 0.157 69.116 68.868 0.152 0.000 0.902 395 T HN 0.393 nan 8.240 nan 0.000 0.500 396 V N 2.590 122.589 119.914 0.141 0.000 2.914 396 V HA 0.676 4.796 4.120 0.000 0.000 0.314 396 V C -0.557 175.626 176.094 0.149 0.000 1.084 396 V CA -1.212 61.181 62.300 0.155 0.000 0.963 396 V CB 2.104 34.013 31.823 0.144 0.000 1.025 396 V HN 0.730 nan 8.190 nan 0.000 0.432 397 D N 2.535 123.037 120.400 0.170 0.000 2.443 397 D HA 0.371 5.011 4.640 0.000 0.000 0.221 397 D C 0.661 177.077 176.300 0.193 0.000 1.097 397 D CA -0.546 53.547 54.000 0.156 0.000 0.865 397 D CB 1.095 41.974 40.800 0.131 0.000 1.034 397 D HN 0.745 nan 8.370 nan 0.000 0.511 398 I N 1.059 121.741 120.570 0.187 0.000 3.855 398 I HA 0.480 4.650 4.170 0.000 0.000 0.327 398 I C 1.011 177.314 176.117 0.310 0.000 1.359 398 I CA -0.359 61.073 61.300 0.220 0.000 1.142 398 I CB -0.242 37.826 38.000 0.113 0.000 1.041 398 I HN 0.412 nan 8.210 nan 0.000 0.403 399 G N 1.287 110.235 108.800 0.247 0.000 2.632 399 G HA2 -0.179 3.781 3.960 0.000 0.000 0.224 399 G HA3 -0.179 3.781 3.960 0.000 0.000 0.224 399 G C -0.321 174.654 174.900 0.126 0.000 1.341 399 G CA -0.143 45.079 45.100 0.203 0.000 0.880 399 G HN 0.378 nan 8.290 nan 0.000 0.566 400 T N 2.246 116.728 114.554 -0.119 0.000 2.916 400 T HA 0.673 5.023 4.350 0.000 0.000 0.292 400 T C -2.630 171.479 174.700 -0.985 0.000 1.055 400 T CA -0.556 61.225 62.100 -0.531 0.000 1.009 400 T CB 2.053 70.756 68.868 -0.275 0.000 1.118 400 T HN 0.541 nan 8.240 nan 0.000 0.497 401 P HA 0.240 nan 4.420 nan 0.000 0.260 401 P C -0.874 176.092 177.300 -0.556 0.000 1.172 401 P CA 0.472 62.661 63.100 -1.517 0.000 0.760 401 P CB 0.363 31.423 31.700 -1.067 0.000 0.773 402 S N 0.000 115.551 115.700 -0.248 0.000 2.498 402 S HA 0.000 4.470 4.470 0.000 0.000 0.327 402 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 402 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517