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 1o6k_1_A DATA FIRST_RESID 146 DATA SEQUENCE KVTMNDFDYL KLLGKGTFGK VILVREKATG RYYAMKILRK EVIIAKDEVA DATA SEQUENCE HTVTESRVLQ NTRHPFLTAL KYAFQTHDRL CFVMEYANGG ELFFHLSRER DATA SEQUENCE VFTEERARFY GAEIVSALEY LHSRDVVYRD IKLENLMLDK DGHIKITDFG DATA SEQUENCE LCKEGISDGA TMKXFCGTPE YLAPEVLEDN DYGRAVDWWG LGVVMYEMMC DATA SEQUENCE GRLPFYNQDH ERLFELILME EIRFPRTLSP EAKSLLAGLL KKDPKQRLGG DATA SEQUENCE GPSDAKEVME HRFFLSINWQ DVVQKKLLPP FKPQVTSEVD TRYFDDEFTA DATA SEQUENCE QSITXXXXXX XXXXXXXXXX QRTHFPQFDY SASI 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 146 K HA 0.000 nan 4.320 nan 0.000 0.191 146 K C 0.000 176.449 176.600 -0.252 0.000 0.988 146 K CA 0.000 56.211 56.287 -0.126 0.000 0.838 146 K CB 0.000 32.450 32.500 -0.084 0.000 1.064 147 V N 2.240 121.948 119.914 -0.344 0.000 2.459 147 V HA 0.583 4.703 4.120 -0.000 0.000 0.295 147 V C 0.116 175.741 176.094 -0.782 0.000 1.029 147 V CA -0.565 61.357 62.300 -0.630 0.000 0.874 147 V CB 1.245 32.568 31.823 -0.834 0.000 0.985 147 V HN 0.943 nan 8.190 nan 0.000 0.438 148 T N 1.053 115.206 114.554 -0.667 0.000 2.910 148 T HA 0.545 4.895 4.350 -0.000 0.000 0.287 148 T C 0.644 175.199 174.700 -0.241 0.000 1.050 148 T CA -0.772 61.060 62.100 -0.447 0.000 1.011 148 T CB 1.787 70.547 68.868 -0.181 0.000 1.195 148 T HN 0.321 nan 8.240 nan 0.000 0.540 149 M N 1.765 121.448 119.600 0.138 0.000 2.175 149 M HA 0.018 4.498 4.480 -0.000 0.000 0.264 149 M C 1.641 178.189 176.300 0.413 0.000 1.063 149 M CA 1.752 57.309 55.300 0.429 0.000 1.119 149 M CB -1.026 31.764 32.600 0.316 0.000 1.377 149 M HN 0.843 nan 8.290 nan 0.000 0.415 150 N N -1.436 117.375 118.700 0.185 0.000 2.521 150 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 150 N C 0.417 175.932 175.510 0.008 0.000 1.146 150 N CA 0.789 53.915 53.050 0.126 0.000 0.893 150 N CB -0.421 38.098 38.487 0.054 0.000 0.975 150 N HN 0.297 nan 8.380 nan 0.000 0.451 151 D N -0.769 119.564 120.400 -0.112 0.000 2.340 151 D HA 0.072 4.712 4.640 -0.000 0.000 0.220 151 D C -0.577 175.311 176.300 -0.687 0.000 1.039 151 D CA 0.404 54.137 54.000 -0.444 0.000 0.866 151 D CB 0.110 40.489 40.800 -0.701 0.000 0.913 151 D HN 0.257 nan 8.370 nan 0.000 0.523 152 F N 0.502 120.408 119.950 -0.075 0.000 2.579 152 F HA 0.313 4.840 4.527 -0.000 0.000 0.324 152 F C 0.386 176.013 175.800 -0.288 0.000 1.058 152 F CA -1.151 56.718 58.000 -0.217 0.000 0.944 152 F CB 1.582 40.364 39.000 -0.364 0.000 1.245 152 F HN -0.395 nan 8.300 nan 0.000 0.477 153 D N 1.217 121.528 120.400 -0.148 0.000 2.303 153 D HA 0.181 4.821 4.640 -0.000 0.000 0.236 153 D C -1.173 174.966 176.300 -0.268 0.000 1.068 153 D CA -0.222 53.709 54.000 -0.116 0.000 0.830 153 D CB 1.284 42.035 40.800 -0.082 0.000 1.109 153 D HN 0.330 nan 8.370 nan 0.000 0.496 154 Y N 2.377 122.721 120.300 0.073 0.000 2.477 154 Y HA 0.159 4.709 4.550 -0.000 0.000 0.349 154 Y C 1.423 177.341 175.900 0.029 0.000 0.977 154 Y CA -0.422 57.708 58.100 0.049 0.000 1.214 154 Y CB 0.684 39.173 38.460 0.047 0.000 1.124 154 Y HN 0.250 nan 8.280 nan 0.000 0.521 155 L N 2.870 124.135 121.223 0.071 0.000 2.115 155 L HA 0.158 4.498 4.340 -0.000 0.000 0.200 155 L C 0.343 177.244 176.870 0.052 0.000 1.094 155 L CA 0.678 55.551 54.840 0.055 0.000 0.769 155 L CB -0.064 42.016 42.059 0.036 0.000 0.931 155 L HN 0.429 nan 8.230 nan 0.000 0.455 156 K N -0.293 120.118 120.400 0.019 0.000 2.556 156 K HA 0.461 4.781 4.320 -0.000 0.000 0.274 156 K C -1.418 175.176 176.600 -0.011 0.000 0.966 156 K CA -0.931 55.364 56.287 0.014 0.000 0.865 156 K CB 2.132 34.634 32.500 0.004 0.000 1.444 156 K HN -0.178 nan 8.250 nan 0.000 0.433 157 L N 2.690 123.929 121.223 0.026 0.000 2.360 157 L HA 0.188 4.528 4.340 -0.000 0.000 0.276 157 L C 0.210 177.071 176.870 -0.016 0.000 1.121 157 L CA 0.039 54.898 54.840 0.031 0.000 0.845 157 L CB 0.316 42.440 42.059 0.107 0.000 1.143 157 L HN 0.836 nan 8.230 nan 0.000 0.452 158 L N 4.360 125.511 121.223 -0.120 0.000 2.316 158 L HA 0.447 4.787 4.340 -0.000 0.000 0.207 158 L C 1.000 177.784 176.870 -0.143 0.000 1.070 158 L CA 0.464 55.140 54.840 -0.272 0.000 0.820 158 L CB -0.238 41.559 42.059 -0.436 0.000 0.992 158 L HN 0.793 nan 8.230 nan 0.000 0.466 159 G N -0.402 108.249 108.800 -0.247 0.000 2.646 159 G HA2 0.482 4.442 3.960 -0.000 0.000 0.291 159 G HA3 0.482 4.442 3.960 -0.000 0.000 0.291 159 G C -1.923 172.723 174.900 -0.423 0.000 1.445 159 G CA -0.391 44.333 45.100 -0.627 0.000 0.814 159 G HN -0.192 nan 8.290 nan 0.000 0.495 160 K N -0.317 119.767 120.400 -0.527 0.000 2.501 160 K HA 0.666 4.986 4.320 -0.000 0.000 0.252 160 K C 0.023 176.589 176.600 -0.056 0.000 0.934 160 K CA -0.545 55.672 56.287 -0.116 0.000 0.797 160 K CB 2.260 34.829 32.500 0.115 0.000 1.270 160 K HN 0.861 nan 8.250 nan 0.000 0.431 161 G N -0.044 108.747 108.800 -0.016 0.000 2.887 161 G HA2 0.230 4.190 3.960 -0.000 0.000 0.277 161 G HA3 0.230 4.190 3.960 -0.000 0.000 0.277 161 G C 0.141 174.986 174.900 -0.093 0.000 1.346 161 G CA -0.421 44.659 45.100 -0.034 0.000 1.058 161 G HN 0.533 nan 8.290 nan 0.000 0.535 162 T N 0.001 114.381 114.554 -0.289 0.000 3.129 162 T HA 0.164 4.514 4.350 -0.000 0.000 0.251 162 T C 1.048 175.427 174.700 -0.534 0.000 1.117 162 T CA 0.818 62.645 62.100 -0.456 0.000 1.034 162 T CB -0.186 68.291 68.868 -0.652 0.000 0.968 162 T HN 0.347 nan 8.240 nan 0.000 0.526 163 F N 0.530 120.498 119.950 0.030 0.000 2.577 163 F HA 0.520 5.047 4.527 -0.000 0.000 0.276 163 F C 1.517 177.328 175.800 0.018 0.000 1.032 163 F CA -0.562 57.455 58.000 0.027 0.000 1.297 163 F CB 0.525 39.546 39.000 0.034 0.000 1.061 163 F HN 0.182 nan 8.300 nan 0.000 0.680 164 G N 0.427 109.344 108.800 0.195 0.000 2.727 164 G HA2 0.565 4.525 3.960 -0.000 0.000 0.289 164 G HA3 0.565 4.525 3.960 -0.000 0.000 0.289 164 G C -1.854 173.086 174.900 0.066 0.000 1.418 164 G CA -0.896 44.270 45.100 0.110 0.000 0.818 164 G HN 0.008 nan 8.290 nan 0.000 0.486 165 K N -1.169 119.258 120.400 0.044 0.000 2.328 165 K HA 0.786 5.106 4.320 -0.000 0.000 0.246 165 K C -1.449 175.168 176.600 0.028 0.000 0.955 165 K CA -0.884 55.418 56.287 0.026 0.000 0.817 165 K CB 2.748 35.265 32.500 0.028 0.000 1.208 165 K HN 0.246 nan 8.250 nan 0.000 0.432 166 V N 3.468 123.387 119.914 0.008 0.000 2.378 166 V HA 0.413 4.533 4.120 -0.000 0.000 0.288 166 V C -0.488 175.604 176.094 -0.003 0.000 1.016 166 V CA -0.702 61.610 62.300 0.020 0.000 0.840 166 V CB 0.935 32.775 31.823 0.028 0.000 0.994 166 V HN 0.689 nan 8.190 nan 0.000 0.431 167 I N 4.928 125.510 120.570 0.020 0.000 2.530 167 I HA 0.405 4.575 4.170 -0.000 0.000 0.297 167 I C -0.534 175.556 176.117 -0.045 0.000 1.011 167 I CA -0.979 60.329 61.300 0.014 0.000 1.107 167 I CB 2.116 40.191 38.000 0.125 0.000 1.285 167 I HN 0.433 nan 8.210 nan 0.000 0.436 168 L N 8.436 129.582 121.223 -0.128 0.000 2.369 168 L HA 0.416 4.756 4.340 -0.000 0.000 0.279 168 L C -0.240 176.549 176.870 -0.136 0.000 1.108 168 L CA 0.169 54.866 54.840 -0.239 0.000 0.852 168 L CB 0.680 42.511 42.059 -0.380 0.000 1.169 168 L HN 0.424 nan 8.230 nan 0.000 0.452 169 V N 3.282 123.122 119.914 -0.124 0.000 2.960 169 V HA 0.728 4.848 4.120 -0.000 0.000 0.315 169 V C -0.488 175.544 176.094 -0.102 0.000 1.087 169 V CA -1.043 61.172 62.300 -0.143 0.000 0.982 169 V CB 1.807 33.483 31.823 -0.245 0.000 1.039 169 V HN 0.909 nan 8.190 nan 0.000 0.437 170 R N 1.393 121.795 120.500 -0.163 0.000 2.513 170 R HA 0.440 4.780 4.340 -0.000 0.000 0.301 170 R C -0.520 175.738 176.300 -0.071 0.000 0.968 170 R CA -0.424 55.462 56.100 -0.356 0.000 0.872 170 R CB 1.792 31.684 30.300 -0.680 0.000 1.177 170 R HN 1.025 nan 8.270 nan 0.000 0.444 171 E N 3.739 123.960 120.200 0.034 0.000 2.217 171 E HA 0.022 4.372 4.350 -0.000 0.000 0.279 171 E C 0.162 176.664 176.600 -0.164 0.000 1.068 171 E CA -0.030 56.334 56.400 -0.060 0.000 0.882 171 E CB 0.936 30.743 29.700 0.179 0.000 1.039 171 E HN 0.555 nan 8.360 nan 0.000 0.418 172 K N 3.005 123.264 120.400 -0.234 0.000 2.044 172 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 172 K C 1.805 178.330 176.600 -0.125 0.000 1.049 172 K CA 1.610 57.796 56.287 -0.168 0.000 0.927 172 K CB -0.097 32.303 32.500 -0.167 0.000 0.713 172 K HN 0.550 nan 8.250 nan 0.000 0.443 173 A N 0.897 123.636 122.820 -0.135 0.000 1.930 173 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 173 A C 2.195 179.754 177.584 -0.042 0.000 1.175 173 A CA 2.046 54.032 52.037 -0.085 0.000 0.627 173 A CB -0.596 18.347 19.000 -0.095 0.000 0.815 173 A HN 0.500 nan 8.150 nan 0.000 0.443 174 T N -5.772 108.769 114.554 -0.022 0.000 3.015 174 T HA 0.415 4.765 4.350 -0.000 0.000 0.250 174 T C 1.514 176.212 174.700 -0.003 0.000 1.057 174 T CA 1.128 63.237 62.100 0.015 0.000 1.066 174 T CB 0.244 69.160 68.868 0.080 0.000 0.959 174 T HN 1.656 nan 8.240 nan 0.000 0.488 175 G N 1.968 110.739 108.800 -0.049 0.000 2.179 175 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 175 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 175 G C 0.163 174.996 174.900 -0.112 0.000 0.977 175 G CA -0.005 45.043 45.100 -0.087 0.000 0.641 175 G HN 0.693 nan 8.290 nan 0.000 0.533 176 R N -0.559 119.888 120.500 -0.088 0.000 2.441 176 R HA 0.518 4.858 4.340 -0.000 0.000 0.284 176 R C -0.479 175.606 176.300 -0.358 0.000 1.070 176 R CA -0.400 55.615 56.100 -0.142 0.000 1.047 176 R CB 0.470 30.663 30.300 -0.178 0.000 1.016 176 R HN 0.236 nan 8.270 nan 0.000 0.477 177 Y N 1.859 121.927 120.300 -0.385 0.000 2.323 177 Y HA 0.308 4.858 4.550 -0.000 0.000 0.331 177 Y C -0.244 175.366 175.900 -0.483 0.000 1.092 177 Y CA -0.164 57.748 58.100 -0.313 0.000 1.150 177 Y CB 0.839 39.207 38.460 -0.154 0.000 1.200 177 Y HN 0.433 nan 8.280 nan 0.000 0.472 178 Y N -0.099 120.299 120.300 0.163 0.000 2.638 178 Y HA 0.754 5.303 4.550 -0.000 0.000 0.339 178 Y C -0.574 175.349 175.900 0.038 0.000 1.084 178 Y CA -1.799 56.391 58.100 0.151 0.000 1.068 178 Y CB 1.700 40.245 38.460 0.143 0.000 1.294 178 Y HN 0.537 nan 8.280 nan 0.000 0.480 179 A N 2.134 125.134 122.820 0.301 0.000 2.273 179 A HA 0.625 4.945 4.320 -0.000 0.000 0.315 179 A C -0.984 176.683 177.584 0.138 0.000 1.256 179 A CA -0.591 51.548 52.037 0.170 0.000 0.851 179 A CB 0.452 19.615 19.000 0.272 0.000 1.172 179 A HN 0.767 nan 8.150 nan 0.000 0.508 180 M N 3.529 123.164 119.600 0.058 0.000 2.088 180 M HA 0.301 4.781 4.480 -0.000 0.000 0.346 180 M C -0.268 176.073 176.300 0.069 0.000 1.111 180 M CA -0.335 54.986 55.300 0.035 0.000 1.017 180 M CB 0.640 33.206 32.600 -0.058 0.000 1.568 180 M HN 0.682 nan 8.290 nan 0.000 0.445 181 K N 6.433 126.910 120.400 0.128 0.000 2.267 181 K HA 0.436 4.756 4.320 -0.000 0.000 0.282 181 K C -1.363 175.268 176.600 0.051 0.000 1.078 181 K CA -0.278 56.099 56.287 0.150 0.000 0.903 181 K CB 0.507 33.188 32.500 0.301 0.000 1.111 181 K HN 0.724 nan 8.250 nan 0.000 0.475 182 I N 6.476 127.046 120.570 -0.000 0.000 2.339 182 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 182 I C -0.510 175.566 176.117 -0.068 0.000 0.994 182 I CA -0.759 60.489 61.300 -0.088 0.000 1.191 182 I CB 1.105 39.062 38.000 -0.073 0.000 1.343 182 I HN 0.425 nan 8.210 nan 0.000 0.458 183 L N 6.567 127.702 121.223 -0.146 0.000 2.346 183 L HA 0.551 4.891 4.340 -0.000 0.000 0.276 183 L C -0.132 176.635 176.870 -0.171 0.000 1.006 183 L CA -0.798 53.974 54.840 -0.112 0.000 0.817 183 L CB 1.858 43.848 42.059 -0.115 0.000 1.272 183 L HN 0.515 nan 8.230 nan 0.000 0.421 184 R N 2.227 122.670 120.500 -0.094 0.000 2.234 184 R HA 0.209 4.549 4.340 -0.000 0.000 0.324 184 R C 0.621 176.858 176.300 -0.105 0.000 1.054 184 R CA -0.495 55.550 56.100 -0.092 0.000 0.912 184 R CB 1.382 31.665 30.300 -0.027 0.000 1.030 184 R HN 0.543 nan 8.270 nan 0.000 0.455 185 K N 1.925 122.235 120.400 -0.149 0.000 2.063 185 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 185 K C 1.590 178.215 176.600 0.042 0.000 1.048 185 K CA 1.583 57.809 56.287 -0.102 0.000 0.928 185 K CB 0.105 32.563 32.500 -0.070 0.000 0.713 185 K HN 0.590 nan 8.250 nan 0.000 0.442 186 E N 0.577 120.795 120.200 0.030 0.000 2.153 186 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 186 E C 1.805 178.439 176.600 0.056 0.000 0.988 186 E CA 0.996 57.425 56.400 0.048 0.000 0.811 186 E CB 0.233 29.952 29.700 0.033 0.000 0.746 186 E HN 0.065 nan 8.360 nan 0.000 0.466 187 V N 0.761 120.708 119.914 0.056 0.000 2.379 187 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 187 V C 2.243 178.388 176.094 0.084 0.000 1.044 187 V CA 1.295 63.644 62.300 0.081 0.000 1.036 187 V CB -0.334 31.553 31.823 0.108 0.000 0.664 187 V HN 0.303 nan 8.190 nan 0.000 0.453 188 I N -0.132 120.481 120.570 0.071 0.000 2.252 188 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 188 I C 2.283 178.463 176.117 0.105 0.000 1.102 188 I CA 1.777 63.122 61.300 0.075 0.000 1.385 188 I CB -0.246 37.806 38.000 0.087 0.000 1.064 188 I HN 0.232 nan 8.210 nan 0.000 0.414 189 I N 0.657 121.304 120.570 0.130 0.000 2.353 189 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 189 I C 2.740 178.883 176.117 0.044 0.000 1.119 189 I CA 1.152 62.502 61.300 0.082 0.000 1.417 189 I CB -0.419 37.631 38.000 0.083 0.000 1.078 189 I HN 0.142 nan 8.210 nan 0.000 0.421 190 A N 0.617 123.468 122.820 0.052 0.000 1.969 190 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 190 A C 2.155 179.766 177.584 0.044 0.000 1.169 190 A CA 1.365 53.429 52.037 0.044 0.000 0.635 190 A CB -0.300 18.731 19.000 0.051 0.000 0.810 190 A HN 0.321 nan 8.150 nan 0.000 0.445 191 K N -1.093 119.338 120.400 0.051 0.000 2.404 191 K HA 0.083 4.403 4.320 -0.000 0.000 0.194 191 K C -0.221 176.389 176.600 0.017 0.000 1.023 191 K CA 0.478 56.794 56.287 0.049 0.000 1.094 191 K CB 0.101 32.645 32.500 0.073 0.000 0.841 191 K HN 0.446 nan 8.250 nan 0.000 0.523 192 D N 1.439 121.842 120.400 0.004 0.000 2.723 192 D HA -0.145 4.495 4.640 -0.000 0.000 0.236 192 D C -0.195 176.071 176.300 -0.057 0.000 1.138 192 D CA 0.519 54.504 54.000 -0.025 0.000 0.676 192 D CB -0.342 40.442 40.800 -0.027 0.000 1.069 192 D HN 0.123 nan 8.370 nan 0.000 0.430 193 E N -0.452 119.726 120.200 -0.037 0.000 2.496 193 E HA 0.113 4.463 4.350 -0.000 0.000 0.202 193 E C 1.714 178.328 176.600 0.023 0.000 1.021 193 E CA -0.037 56.331 56.400 -0.053 0.000 1.015 193 E CB 0.519 30.164 29.700 -0.092 0.000 1.102 193 E HN 0.330 nan 8.360 nan 0.000 0.452 194 V N 0.853 120.783 119.914 0.026 0.000 2.295 194 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 194 V C 2.443 178.589 176.094 0.088 0.000 1.049 194 V CA 2.115 64.471 62.300 0.092 0.000 1.024 194 V CB -0.656 31.092 31.823 -0.125 0.000 0.648 194 V HN 0.319 nan 8.190 nan 0.000 0.447 195 A N -0.872 121.931 122.820 -0.030 0.000 1.908 195 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 195 A C 2.016 179.641 177.584 0.068 0.000 1.181 195 A CA 2.195 54.215 52.037 -0.028 0.000 0.627 195 A CB -0.902 18.021 19.000 -0.129 0.000 0.818 195 A HN 0.742 nan 8.150 nan 0.000 0.445 196 H N -1.292 117.801 119.070 0.038 0.000 2.389 196 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 196 H C 2.192 177.564 175.328 0.074 0.000 1.081 196 H CA 1.299 57.362 56.048 0.025 0.000 1.345 196 H CB 0.118 29.863 29.762 -0.028 0.000 1.393 196 H HN 0.493 nan 8.280 nan 0.000 0.520 197 T N -0.007 114.704 114.554 0.262 0.000 2.857 197 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 197 T C 2.235 177.167 174.700 0.387 0.000 1.048 197 T CA 0.861 63.152 62.100 0.319 0.000 1.139 197 T CB -0.169 68.891 68.868 0.320 0.000 0.874 197 T HN 0.092 nan 8.240 nan 0.000 0.455 198 V N 1.771 121.889 119.914 0.341 0.000 2.427 198 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 198 V C 2.763 178.936 176.094 0.132 0.000 1.051 198 V CA 1.796 64.266 62.300 0.283 0.000 1.048 198 V CB -1.110 30.842 31.823 0.214 0.000 0.666 198 V HN 0.501 nan 8.190 nan 0.000 0.456 199 T N -0.468 114.157 114.554 0.119 0.000 2.821 199 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 199 T C 1.862 176.570 174.700 0.012 0.000 1.046 199 T CA 1.675 63.809 62.100 0.058 0.000 1.139 199 T CB -0.170 68.750 68.868 0.087 0.000 0.871 199 T HN 0.632 nan 8.240 nan 0.000 0.454 200 E N 0.635 120.864 120.200 0.048 0.000 2.110 200 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 200 E C 2.374 178.837 176.600 -0.228 0.000 0.988 200 E CA 1.202 57.581 56.400 -0.036 0.000 0.804 200 E CB -0.142 29.574 29.700 0.027 0.000 0.745 200 E HN 0.356 nan 8.360 nan 0.000 0.458 201 S N -0.255 115.371 115.700 -0.123 0.000 2.357 201 S HA -0.091 4.379 4.470 -0.000 0.000 0.221 201 S C 1.960 176.378 174.600 -0.304 0.000 1.031 201 S CA 0.994 59.042 58.200 -0.253 0.000 0.982 201 S CB -0.098 62.824 63.200 -0.464 0.000 0.853 201 S HN 0.244 nan 8.310 nan 0.000 0.458 202 R N 0.137 120.517 120.500 -0.201 0.000 2.096 202 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 202 R C 2.211 178.376 176.300 -0.225 0.000 1.127 202 R CA 1.535 57.524 56.100 -0.185 0.000 0.968 202 R CB -0.497 29.747 30.300 -0.094 0.000 0.861 202 R HN 0.318 nan 8.270 nan 0.000 0.440 203 V N 1.167 120.941 119.914 -0.232 0.000 2.379 203 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 203 V C 2.226 178.037 176.094 -0.472 0.000 1.044 203 V CA 1.450 63.573 62.300 -0.295 0.000 1.036 203 V CB -0.333 31.349 31.823 -0.235 0.000 0.664 203 V HN 0.277 nan 8.190 nan 0.000 0.453 204 L N -0.565 120.342 121.223 -0.527 0.000 2.141 204 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 204 L C 2.664 179.260 176.870 -0.457 0.000 1.094 204 L CA 1.547 56.059 54.840 -0.545 0.000 0.763 204 L CB -0.343 41.407 42.059 -0.515 0.000 0.908 204 L HN 0.402 nan 8.230 nan 0.000 0.437 205 Q N -0.638 118.845 119.800 -0.528 0.000 2.096 205 Q HA -0.076 4.264 4.340 -0.000 0.000 0.197 205 Q C 1.370 177.124 176.000 -0.409 0.000 0.964 205 Q CA 0.981 56.326 55.803 -0.764 0.000 0.838 205 Q CB 0.081 28.310 28.738 -0.849 0.000 0.906 205 Q HN 0.504 nan 8.270 nan 0.000 0.444 206 N N 0.931 119.472 118.700 -0.266 0.000 2.322 206 N HA -0.002 4.738 4.740 -0.000 0.000 0.194 206 N C -0.200 175.279 175.510 -0.052 0.000 1.126 206 N CA 0.410 53.385 53.050 -0.125 0.000 0.845 206 N CB 0.663 39.089 38.487 -0.103 0.000 0.976 206 N HN 0.242 nan 8.380 nan 0.000 0.475 207 T N -1.237 113.269 114.554 -0.079 0.000 2.859 207 T HA 0.612 4.961 4.350 -0.000 0.000 0.281 207 T C -0.160 174.558 174.700 0.030 0.000 1.005 207 T CA -0.787 61.353 62.100 0.067 0.000 1.025 207 T CB 2.519 71.395 68.868 0.014 0.000 0.977 207 T HN -0.152 nan 8.240 nan 0.000 0.458 208 R N 1.100 121.632 120.500 0.052 0.000 2.575 208 R HA 0.520 4.859 4.340 -0.000 0.000 0.292 208 R C -1.876 174.189 176.300 -0.391 0.000 1.246 208 R CA -0.461 55.574 56.100 -0.109 0.000 0.973 208 R CB 0.446 30.726 30.300 -0.034 0.000 1.187 208 R HN 0.975 nan 8.270 nan 0.000 0.478 209 H N 2.889 121.656 119.070 -0.505 0.000 3.038 209 H HA 0.328 4.884 4.556 -0.000 0.000 0.362 209 H C -1.959 173.106 175.328 -0.438 0.000 1.167 209 H CA -1.572 54.096 56.048 -0.632 0.000 1.197 209 H CB 2.312 31.567 29.762 -0.845 0.000 1.840 209 H HN 0.290 nan 8.280 nan 0.000 0.540 210 P HA -0.117 nan 4.420 nan 0.000 0.222 210 P C 0.198 177.141 177.300 -0.595 0.000 1.147 210 P CA 1.106 63.734 63.100 -0.787 0.000 0.790 210 P CB 0.218 31.227 31.700 -1.151 0.000 0.780 211 F N -0.682 119.312 119.950 0.074 0.000 2.639 211 F HA 0.327 4.854 4.527 -0.000 0.000 0.300 211 F C 1.059 176.946 175.800 0.145 0.000 1.109 211 F CA -0.544 57.541 58.000 0.141 0.000 1.335 211 F CB -0.341 38.758 39.000 0.165 0.000 1.014 211 F HN -0.225 nan 8.300 nan 0.000 0.537 212 L N 0.011 121.375 121.223 0.235 0.000 2.365 212 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 212 L C 0.228 177.225 176.870 0.211 0.000 1.000 212 L CA -0.737 54.262 54.840 0.264 0.000 0.819 212 L CB 1.926 44.121 42.059 0.227 0.000 1.284 212 L HN -0.178 nan 8.230 nan 0.000 0.418 213 T N 2.558 117.290 114.554 0.297 0.000 2.829 213 T HA 0.249 4.599 4.350 -0.000 0.000 0.293 213 T C 0.374 175.166 174.700 0.154 0.000 0.970 213 T CA -0.262 61.978 62.100 0.234 0.000 1.168 213 T CB 0.716 69.752 68.868 0.280 0.000 0.911 213 T HN 0.628 nan 8.240 nan 0.000 0.535 214 A N 3.648 126.529 122.820 0.102 0.000 2.327 214 A HA 0.638 4.958 4.320 -0.000 0.000 0.283 214 A C -0.201 177.423 177.584 0.066 0.000 1.127 214 A CA -0.687 51.381 52.037 0.051 0.000 0.810 214 A CB 0.378 19.406 19.000 0.047 0.000 1.066 214 A HN 0.745 nan 8.150 nan 0.000 0.492 215 L N 1.407 122.651 121.223 0.036 0.000 2.289 215 L HA 0.560 4.900 4.340 -0.000 0.000 0.285 215 L C 0.902 177.834 176.870 0.103 0.000 1.049 215 L CA -0.085 54.795 54.840 0.066 0.000 0.804 215 L CB 1.382 43.447 42.059 0.010 0.000 1.195 215 L HN 0.853 nan 8.230 nan 0.000 0.428 216 K N 3.517 123.889 120.400 -0.047 0.000 2.161 216 K HA 0.216 4.536 4.320 -0.000 0.000 0.205 216 K C -0.853 175.526 176.600 -0.368 0.000 1.035 216 K CA 1.099 57.165 56.287 -0.368 0.000 0.970 216 K CB 0.141 32.151 32.500 -0.818 0.000 0.866 216 K HN 0.525 nan 8.250 nan 0.000 0.461 217 Y N -1.004 119.382 120.300 0.143 0.000 2.553 217 Y HA 0.690 5.240 4.550 -0.000 0.000 0.347 217 Y C -1.029 175.097 175.900 0.376 0.000 1.019 217 Y CA -1.596 56.664 58.100 0.266 0.000 1.032 217 Y CB 2.267 40.896 38.460 0.281 0.000 1.284 217 Y HN 0.026 nan 8.280 nan 0.000 0.466 218 A N 3.152 126.341 122.820 0.616 0.000 2.385 218 A HA 0.830 5.150 4.320 -0.000 0.000 0.290 218 A C -1.489 176.422 177.584 0.544 0.000 1.094 218 A CA -0.539 51.770 52.037 0.452 0.000 0.729 218 A CB 0.218 19.375 19.000 0.262 0.000 1.194 218 A HN 0.697 nan 8.150 nan 0.000 0.442 219 F N 0.450 120.573 119.950 0.289 0.000 2.692 219 F HA 0.856 5.383 4.527 -0.000 0.000 0.320 219 F C -0.676 175.140 175.800 0.027 0.000 1.123 219 F CA -0.952 57.163 58.000 0.191 0.000 0.961 219 F CB 1.334 40.395 39.000 0.102 0.000 1.383 219 F HN 0.671 nan 8.300 nan 0.000 0.483 220 Q N 0.345 120.199 119.800 0.090 0.000 2.416 220 Q HA 0.720 5.060 4.340 -0.000 0.000 0.281 220 Q C -1.488 174.501 176.000 -0.020 0.000 1.067 220 Q CA -0.811 54.873 55.803 -0.198 0.000 0.809 220 Q CB 2.671 31.153 28.738 -0.427 0.000 1.418 220 Q HN 0.952 nan 8.270 nan 0.000 0.411 221 T N -2.884 111.598 114.554 -0.119 0.000 2.735 221 T HA 0.340 4.690 4.350 -0.000 0.000 0.262 221 T C 0.713 175.311 174.700 -0.171 0.000 0.955 221 T CA -0.520 61.496 62.100 -0.140 0.000 1.022 221 T CB 0.384 69.216 68.868 -0.061 0.000 1.455 221 T HN 0.639 nan 8.240 nan 0.000 0.583 222 H N 1.018 120.093 119.070 0.009 0.000 2.495 222 H HA 0.083 4.639 4.556 -0.000 0.000 0.287 222 H C 1.057 176.376 175.328 -0.016 0.000 1.033 222 H CA 1.698 57.752 56.048 0.009 0.000 1.307 222 H CB 0.146 29.917 29.762 0.015 0.000 1.401 222 H HN 0.787 nan 8.280 nan 0.000 0.555 223 D N -1.278 119.149 120.400 0.045 0.000 2.490 223 D HA 0.053 4.693 4.640 -0.000 0.000 0.246 223 D C 0.512 176.750 176.300 -0.103 0.000 1.196 223 D CA -0.097 53.897 54.000 -0.011 0.000 0.812 223 D CB 0.794 41.600 40.800 0.011 0.000 1.191 223 D HN 0.076 nan 8.370 nan 0.000 0.531 224 R N 0.110 120.514 120.500 -0.161 0.000 2.807 224 R HA 0.725 5.065 4.340 -0.000 0.000 0.276 224 R C -0.916 175.132 176.300 -0.420 0.000 0.979 224 R CA -0.744 55.203 56.100 -0.254 0.000 0.928 224 R CB 2.597 32.780 30.300 -0.196 0.000 1.191 224 R HN -0.090 nan 8.270 nan 0.000 0.471 225 L N 1.625 122.530 121.223 -0.530 0.000 2.333 225 L HA 0.564 4.904 4.340 -0.000 0.000 0.280 225 L C -0.986 175.483 176.870 -0.668 0.000 1.004 225 L CA -0.799 53.592 54.840 -0.748 0.000 0.820 225 L CB 1.887 43.395 42.059 -0.918 0.000 1.247 225 L HN 0.628 nan 8.230 nan 0.000 0.416 226 C N 2.730 121.563 119.300 -0.779 0.000 2.455 226 C HA 0.592 5.052 4.460 -0.000 0.000 0.320 226 C C -0.403 174.232 174.990 -0.591 0.000 1.226 226 C CA -0.950 57.609 59.018 -0.765 0.000 1.569 226 C CB 0.874 27.917 27.740 -1.161 0.000 2.200 226 C HN 0.523 nan 8.230 nan 0.000 0.491 227 F N 1.638 121.522 119.950 -0.110 0.000 2.403 227 F HA 0.435 4.962 4.527 -0.000 0.000 0.355 227 F C 0.065 175.862 175.800 -0.005 0.000 1.119 227 F CA -0.749 57.244 58.000 -0.011 0.000 1.007 227 F CB 1.379 40.390 39.000 0.019 0.000 1.194 227 F HN 0.263 nan 8.300 nan 0.000 0.443 228 V N 5.692 125.742 119.914 0.228 0.000 2.304 228 V HA 0.284 4.404 4.120 -0.000 0.000 0.262 228 V C 0.194 176.334 176.094 0.076 0.000 1.061 228 V CA -0.239 62.119 62.300 0.097 0.000 0.872 228 V CB 0.248 32.129 31.823 0.097 0.000 1.077 228 V HN 0.744 nan 8.190 nan 0.000 0.480 229 M N 3.116 122.807 119.600 0.152 0.000 2.613 229 M HA 0.489 4.969 4.480 -0.000 0.000 0.301 229 M C 0.407 176.893 176.300 0.310 0.000 1.205 229 M CA -0.648 54.762 55.300 0.183 0.000 0.950 229 M CB 1.324 34.040 32.600 0.193 0.000 1.585 229 M HN 0.692 nan 8.290 nan 0.000 0.490 230 E N 0.863 121.246 120.200 0.305 0.000 2.360 230 E HA 0.027 4.377 4.350 -0.000 0.000 0.269 230 E C -1.389 175.429 176.600 0.364 0.000 1.022 230 E CA -0.450 56.177 56.400 0.379 0.000 0.887 230 E CB 0.513 30.368 29.700 0.258 0.000 0.990 230 E HN 0.521 nan 8.360 nan 0.000 0.426 231 Y N 2.747 123.179 120.300 0.219 0.000 2.402 231 Y HA 0.317 4.867 4.550 -0.000 0.000 0.333 231 Y C -0.480 175.530 175.900 0.184 0.000 1.076 231 Y CA -1.164 57.046 58.100 0.184 0.000 1.299 231 Y CB 0.722 39.269 38.460 0.146 0.000 1.197 231 Y HN 0.640 nan 8.280 nan 0.000 0.517 232 A N 6.867 129.654 122.820 -0.054 0.000 2.621 232 A HA 0.232 4.552 4.320 -0.000 0.000 0.329 232 A C 0.816 178.176 177.584 -0.373 0.000 1.458 232 A CA -0.557 51.406 52.037 -0.123 0.000 1.052 232 A CB -0.576 18.466 19.000 0.070 0.000 1.142 232 A HN 0.998 nan 8.150 nan 0.000 0.523 233 N N 2.409 120.749 118.700 -0.600 0.000 2.272 233 N HA -0.160 4.580 4.740 -0.000 0.000 0.185 233 N C 1.601 177.114 175.510 0.005 0.000 1.014 233 N CA 1.531 54.315 53.050 -0.444 0.000 0.870 233 N CB 0.166 38.521 38.487 -0.221 0.000 0.975 233 N HN 0.706 nan 8.380 nan 0.000 0.433 234 G N 0.376 109.151 108.800 -0.041 0.000 2.848 234 G HA2 0.288 4.248 3.960 -0.000 0.000 0.208 234 G HA3 0.288 4.248 3.960 -0.000 0.000 0.208 234 G C 0.816 175.665 174.900 -0.086 0.000 1.152 234 G CA 0.489 45.564 45.100 -0.041 0.000 0.789 234 G HN 0.540 nan 8.290 nan 0.000 0.531 235 G N -0.125 108.469 108.800 -0.343 0.000 2.750 235 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.228 235 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.228 235 G C -0.280 174.450 174.900 -0.282 0.000 1.367 235 G CA -0.306 44.310 45.100 -0.807 0.000 0.871 235 G HN 0.506 nan 8.290 nan 0.000 0.560 236 E N -0.697 119.369 120.200 -0.223 0.000 2.373 236 E HA 0.383 4.733 4.350 -0.000 0.000 0.263 236 E C 1.261 177.952 176.600 0.153 0.000 1.073 236 E CA -0.755 55.665 56.400 0.033 0.000 0.894 236 E CB 1.095 30.888 29.700 0.154 0.000 1.008 236 E HN 0.369 nan 8.360 nan 0.000 0.420 237 L N 1.918 123.235 121.223 0.158 0.000 2.275 237 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 237 L C 1.596 178.613 176.870 0.244 0.000 1.119 237 L CA 1.279 56.234 54.840 0.192 0.000 0.790 237 L CB -0.457 41.646 42.059 0.073 0.000 0.919 237 L HN 0.624 nan 8.230 nan 0.000 0.443 238 F N -1.023 118.968 119.950 0.069 0.000 2.171 238 F HA -0.264 4.263 4.527 -0.000 0.000 0.300 238 F C 2.249 178.064 175.800 0.025 0.000 1.090 238 F CA 1.338 59.362 58.000 0.042 0.000 1.293 238 F CB -0.613 38.424 39.000 0.062 0.000 1.013 238 F HN 0.171 nan 8.300 nan 0.000 0.486 239 F N 0.479 120.306 119.950 -0.205 0.000 2.102 239 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 239 F C 2.811 178.391 175.800 -0.367 0.000 1.105 239 F CA 2.194 59.972 58.000 -0.371 0.000 1.239 239 F CB -0.693 38.077 39.000 -0.384 0.000 0.991 239 F HN 0.017 nan 8.300 nan 0.000 0.474 240 H N -0.660 118.449 119.070 0.065 0.000 2.357 240 H HA -0.112 4.444 4.556 -0.000 0.000 0.301 240 H C 2.227 177.532 175.328 -0.038 0.000 1.082 240 H CA 1.663 57.727 56.048 0.025 0.000 1.342 240 H CB -0.698 29.113 29.762 0.082 0.000 1.389 240 H HN 0.305 nan 8.280 nan 0.000 0.511 241 L N 0.751 121.949 121.223 -0.042 0.000 2.109 241 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 241 L C 2.322 178.986 176.870 -0.345 0.000 1.086 241 L CA 1.122 55.723 54.840 -0.399 0.000 0.760 241 L CB -0.413 41.352 42.059 -0.490 0.000 0.910 241 L HN -0.008 nan 8.230 nan 0.000 0.437 242 S N -0.681 114.767 115.700 -0.420 0.000 2.383 242 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 242 S C 2.057 176.432 174.600 -0.376 0.000 1.026 242 S CA 1.267 59.186 58.200 -0.468 0.000 0.981 242 S CB -0.298 62.457 63.200 -0.742 0.000 0.818 242 S HN 0.452 nan 8.310 nan 0.000 0.472 243 R N 1.300 121.565 120.500 -0.391 0.000 2.055 243 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 243 R C 1.610 177.814 176.300 -0.160 0.000 1.135 243 R CA 1.307 57.230 56.100 -0.295 0.000 0.959 243 R CB -0.112 29.993 30.300 -0.324 0.000 0.854 243 R HN 0.380 nan 8.270 nan 0.000 0.431 244 E N -0.194 119.943 120.200 -0.105 0.000 2.481 244 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 244 E C 0.326 176.882 176.600 -0.073 0.000 1.047 244 E CA -0.079 56.301 56.400 -0.033 0.000 0.867 244 E CB 0.383 30.149 29.700 0.111 0.000 0.858 244 E HN 0.225 nan 8.360 nan 0.000 0.513 245 R N -1.319 119.092 120.500 -0.147 0.000 3.075 245 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 245 R C 0.265 176.452 176.300 -0.189 0.000 0.799 245 R CA 1.558 57.566 56.100 -0.155 0.000 1.783 245 R CB -1.808 28.430 30.300 -0.102 0.000 1.344 245 R HN 0.281 nan 8.270 nan 0.000 0.587 246 V N 0.408 120.227 119.914 -0.159 0.000 3.120 246 V HA 0.671 4.791 4.120 -0.000 0.000 0.303 246 V C -1.360 174.745 176.094 0.017 0.000 1.238 246 V CA -0.906 61.300 62.300 -0.157 0.000 1.008 246 V CB 2.157 33.932 31.823 -0.081 0.000 1.064 246 V HN 0.065 nan 8.190 nan 0.000 0.434 247 F N 2.086 122.032 119.950 -0.007 0.000 2.483 247 F HA 0.707 5.234 4.527 -0.000 0.000 0.329 247 F C 1.001 176.797 175.800 -0.007 0.000 1.064 247 F CA -0.535 57.467 58.000 0.003 0.000 0.986 247 F CB 1.774 40.810 39.000 0.060 0.000 1.218 247 F HN 0.693 nan 8.300 nan 0.000 0.484 248 T N -2.229 112.436 114.554 0.185 0.000 2.813 248 T HA 0.166 4.516 4.350 -0.000 0.000 0.297 248 T C 0.911 175.670 174.700 0.097 0.000 1.036 248 T CA -0.467 61.681 62.100 0.080 0.000 1.044 248 T CB 0.697 69.571 68.868 0.010 0.000 0.993 248 T HN 0.642 nan 8.240 nan 0.000 0.535 249 E N 0.046 120.290 120.200 0.073 0.000 2.153 249 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 249 E C 1.930 178.575 176.600 0.075 0.000 0.988 249 E CA 1.028 57.504 56.400 0.127 0.000 0.811 249 E CB -0.026 29.747 29.700 0.122 0.000 0.746 249 E HN 0.778 nan 8.360 nan 0.000 0.466 250 E N 1.112 121.299 120.200 -0.022 0.000 2.107 250 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 250 E C 1.937 178.485 176.600 -0.087 0.000 0.982 250 E CA 0.881 57.231 56.400 -0.084 0.000 0.809 250 E CB 0.043 29.679 29.700 -0.106 0.000 0.756 250 E HN 0.049 nan 8.360 nan 0.000 0.459 251 R N -0.485 119.947 120.500 -0.113 0.000 2.090 251 R HA 0.023 4.363 4.340 -0.000 0.000 0.228 251 R C 2.078 178.258 176.300 -0.201 0.000 1.110 251 R CA 1.249 57.179 56.100 -0.283 0.000 0.973 251 R CB -0.267 29.817 30.300 -0.360 0.000 0.869 251 R HN 0.192 nan 8.270 nan 0.000 0.440 252 A N 0.803 123.685 122.820 0.104 0.000 1.969 252 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 252 A C 2.138 179.918 177.584 0.327 0.000 1.169 252 A CA 1.303 53.525 52.037 0.308 0.000 0.635 252 A CB -0.479 18.721 19.000 0.333 0.000 0.810 252 A HN 0.391 nan 8.150 nan 0.000 0.445 253 R N -1.595 119.070 120.500 0.275 0.000 2.092 253 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 253 R C 1.889 178.341 176.300 0.253 0.000 1.119 253 R CA 1.739 58.019 56.100 0.299 0.000 0.970 253 R CB -0.461 29.776 30.300 -0.105 0.000 0.864 253 R HN 0.477 nan 8.270 nan 0.000 0.440 254 F N 0.190 120.091 119.950 -0.082 0.000 2.075 254 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 254 F C 1.456 177.202 175.800 -0.090 0.000 1.113 254 F CA 1.546 59.433 58.000 -0.189 0.000 1.218 254 F CB -0.367 38.387 39.000 -0.410 0.000 0.984 254 F HN 0.003 nan 8.300 nan 0.000 0.472 255 Y N 0.564 120.950 120.300 0.143 0.000 2.200 255 Y HA -0.004 4.546 4.550 -0.000 0.000 0.290 255 Y C 2.751 178.668 175.900 0.027 0.000 1.137 255 Y CA 0.795 58.920 58.100 0.041 0.000 1.163 255 Y CB -1.576 36.980 38.460 0.160 0.000 0.988 255 Y HN 0.135 nan 8.280 nan 0.000 0.518 256 G N -0.432 108.576 108.800 0.347 0.000 2.418 256 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 256 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 256 G C 1.951 177.025 174.900 0.290 0.000 1.158 256 G CA 1.123 46.467 45.100 0.406 0.000 0.771 256 G HN 0.473 nan 8.290 nan 0.000 0.545 257 A N 0.857 123.775 122.820 0.164 0.000 1.933 257 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 257 A C 2.174 179.718 177.584 -0.067 0.000 1.175 257 A CA 1.819 53.801 52.037 -0.092 0.000 0.628 257 A CB -0.317 18.454 19.000 -0.382 0.000 0.814 257 A HN 0.462 nan 8.150 nan 0.000 0.444 258 E N -0.441 119.568 120.200 -0.319 0.000 2.152 258 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 258 E C 1.827 178.322 176.600 -0.175 0.000 0.983 258 E CA 1.014 57.057 56.400 -0.595 0.000 0.818 258 E CB -0.238 28.738 29.700 -1.207 0.000 0.758 258 E HN 0.715 nan 8.360 nan 0.000 0.467 259 I N 0.694 121.241 120.570 -0.038 0.000 2.286 259 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 259 I C 2.337 178.505 176.117 0.086 0.000 1.104 259 I CA 0.612 61.932 61.300 0.032 0.000 1.397 259 I CB -0.115 37.922 38.000 0.062 0.000 1.072 259 I HN -0.052 nan 8.210 nan 0.000 0.417 260 V N -0.073 119.937 119.914 0.160 0.000 2.343 260 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 260 V C 2.616 178.802 176.094 0.154 0.000 1.051 260 V CA 2.230 64.653 62.300 0.205 0.000 1.036 260 V CB -0.599 31.253 31.823 0.049 0.000 0.654 260 V HN 0.470 nan 8.190 nan 0.000 0.451 261 S N -0.156 115.689 115.700 0.242 0.000 2.368 261 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 261 S C 2.111 176.812 174.600 0.168 0.000 1.030 261 S CA 1.693 60.091 58.200 0.331 0.000 0.999 261 S CB -0.303 63.255 63.200 0.598 0.000 0.844 261 S HN 0.616 nan 8.310 nan 0.000 0.459 262 A N 1.090 123.986 122.820 0.126 0.000 1.898 262 A HA 0.142 4.462 4.320 -0.000 0.000 0.216 262 A C 2.208 179.708 177.584 -0.140 0.000 1.181 262 A CA 1.173 53.126 52.037 -0.140 0.000 0.620 262 A CB -0.678 18.355 19.000 0.054 0.000 0.819 262 A HN 0.568 nan 8.150 nan 0.000 0.442 263 L N -0.718 120.427 121.223 -0.131 0.000 2.156 263 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 263 L C 2.708 179.394 176.870 -0.305 0.000 1.095 263 L CA 1.252 55.897 54.840 -0.327 0.000 0.770 263 L CB -0.343 41.382 42.059 -0.557 0.000 0.914 263 L HN 0.478 nan 8.230 nan 0.000 0.439 264 E N 0.122 120.299 120.200 -0.037 0.000 2.047 264 E HA -0.280 4.070 4.350 -0.000 0.000 0.191 264 E C 2.124 178.743 176.600 0.033 0.000 0.987 264 E CA 1.550 57.978 56.400 0.046 0.000 0.799 264 E CB -0.198 29.532 29.700 0.051 0.000 0.752 264 E HN 0.474 nan 8.360 nan 0.000 0.449 265 Y N 1.253 121.478 120.300 -0.125 0.000 2.145 265 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 265 Y C 2.326 178.187 175.900 -0.065 0.000 1.145 265 Y CA 1.690 59.714 58.100 -0.127 0.000 1.148 265 Y CB -0.438 37.797 38.460 -0.375 0.000 0.981 265 Y HN -0.014 nan 8.280 nan 0.000 0.507 266 L N -0.753 120.404 121.223 -0.109 0.000 2.017 266 L HA -0.291 4.049 4.340 -0.000 0.000 0.208 266 L C 2.461 179.344 176.870 0.021 0.000 1.073 266 L CA 1.870 56.667 54.840 -0.071 0.000 0.745 266 L CB -0.769 41.330 42.059 0.066 0.000 0.894 266 L HN 0.383 nan 8.230 nan 0.000 0.432 267 H N -1.252 117.777 119.070 -0.069 0.000 2.457 267 H HA -0.117 4.439 4.556 -0.000 0.000 0.294 267 H C 2.480 177.775 175.328 -0.055 0.000 1.064 267 H CA 1.083 57.115 56.048 -0.026 0.000 1.330 267 H CB 0.201 30.002 29.762 0.065 0.000 1.395 267 H HN 0.422 nan 8.280 nan 0.000 0.541 268 S N 0.619 116.329 115.700 0.016 0.000 2.461 268 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 268 S C 1.747 176.268 174.600 -0.131 0.000 1.005 268 S CA 0.329 58.497 58.200 -0.053 0.000 0.942 268 S CB 0.178 63.340 63.200 -0.063 0.000 0.776 268 S HN 0.242 nan 8.310 nan 0.000 0.514 269 R N 1.109 121.478 120.500 -0.218 0.000 2.388 269 R HA 0.175 4.515 4.340 -0.000 0.000 0.247 269 R C -0.560 175.668 176.300 -0.120 0.000 0.931 269 R CA 0.375 56.341 56.100 -0.224 0.000 1.082 269 R CB -0.587 29.484 30.300 -0.383 0.000 1.135 269 R HN 0.332 nan 8.270 nan 0.000 0.525 270 D N -0.050 120.305 120.400 -0.076 0.000 2.870 270 D HA -0.125 4.515 4.640 -0.000 0.000 0.228 270 D C -0.617 175.657 176.300 -0.044 0.000 1.147 270 D CA 0.750 54.718 54.000 -0.054 0.000 0.757 270 D CB -1.531 39.238 40.800 -0.051 0.000 1.091 270 D HN 0.003 nan 8.370 nan 0.000 0.429 271 V N 0.403 120.307 119.914 -0.018 0.000 2.417 271 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 271 V C 0.596 176.748 176.094 0.096 0.000 1.024 271 V CA -0.866 61.449 62.300 0.025 0.000 0.861 271 V CB 2.387 34.230 31.823 0.033 0.000 0.985 271 V HN -0.062 nan 8.190 nan 0.000 0.436 272 V N 4.766 124.717 119.914 0.061 0.000 2.398 272 V HA 0.236 4.356 4.120 -0.000 0.000 0.286 272 V C 0.432 176.614 176.094 0.147 0.000 1.026 272 V CA -0.280 62.070 62.300 0.084 0.000 0.868 272 V CB 1.310 33.124 31.823 -0.015 0.000 0.982 272 V HN 0.883 nan 8.190 nan 0.000 0.443 273 Y N 4.508 124.846 120.300 0.063 0.000 2.184 273 Y HA -0.059 4.491 4.550 -0.000 0.000 0.290 273 Y C 2.027 177.919 175.900 -0.014 0.000 1.129 273 Y CA 1.690 59.806 58.100 0.027 0.000 1.144 273 Y CB 0.054 38.508 38.460 -0.008 0.000 0.995 273 Y HN 0.696 nan 8.280 nan 0.000 0.513 274 R N -1.074 119.391 120.500 -0.058 0.000 3.953 274 R HA -0.265 4.075 4.340 -0.000 0.000 0.448 274 R C -0.209 175.968 176.300 -0.205 0.000 1.016 274 R CA 1.408 57.439 56.100 -0.114 0.000 1.398 274 R CB -1.870 28.373 30.300 -0.095 0.000 2.021 274 R HN 0.359 nan 8.270 nan 0.000 0.538 275 D N 0.311 120.460 120.400 -0.418 0.000 2.891 275 D HA 0.204 4.844 4.640 -0.000 0.000 0.332 275 D C -0.275 175.981 176.300 -0.073 0.000 1.369 275 D CA -0.278 53.528 54.000 -0.325 0.000 0.827 275 D CB 0.308 40.833 40.800 -0.457 0.000 1.141 275 D HN 0.061 nan 8.370 nan 0.000 0.464 276 I N 2.503 123.154 120.570 0.134 0.000 2.662 276 I HA 0.067 4.237 4.170 -0.000 0.000 0.285 276 I C 0.635 176.608 176.117 -0.240 0.000 1.161 276 I CA 0.697 62.064 61.300 0.111 0.000 1.415 276 I CB -0.282 37.786 38.000 0.112 0.000 1.385 276 I HN 0.218 nan 8.210 nan 0.000 0.552 277 K N 4.948 125.147 120.400 -0.334 0.000 2.597 277 K HA 0.386 4.706 4.320 -0.000 0.000 0.282 277 K C -0.162 176.279 176.600 -0.267 0.000 0.975 277 K CA -0.902 54.950 56.287 -0.725 0.000 0.867 277 K CB 1.018 32.841 32.500 -1.129 0.000 1.465 277 K HN 0.180 nan 8.250 nan 0.000 0.417 278 L N 0.668 121.817 121.223 -0.123 0.000 2.187 278 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 278 L C 1.479 178.372 176.870 0.038 0.000 1.100 278 L CA 1.500 56.369 54.840 0.050 0.000 0.765 278 L CB -0.402 41.786 42.059 0.216 0.000 0.904 278 L HN 0.742 nan 8.230 nan 0.000 0.437 279 E N -0.290 119.855 120.200 -0.092 0.000 2.274 279 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 279 E C 1.486 178.069 176.600 -0.028 0.000 0.996 279 E CA 0.539 56.909 56.400 -0.051 0.000 0.840 279 E CB -0.010 29.596 29.700 -0.156 0.000 0.772 279 E HN 0.360 nan 8.360 nan 0.000 0.491 280 N N -0.369 118.292 118.700 -0.066 0.000 2.299 280 N HA 0.102 4.842 4.740 -0.000 0.000 0.187 280 N C -0.534 174.944 175.510 -0.053 0.000 1.099 280 N CA 0.204 53.223 53.050 -0.051 0.000 0.867 280 N CB 0.547 39.016 38.487 -0.031 0.000 0.974 280 N HN 0.107 nan 8.380 nan 0.000 0.477 281 L N 1.525 122.726 121.223 -0.036 0.000 2.264 281 L HA 0.392 4.732 4.340 -0.000 0.000 0.287 281 L C -0.154 176.709 176.870 -0.011 0.000 1.039 281 L CA -0.292 54.526 54.840 -0.037 0.000 0.829 281 L CB 0.722 42.761 42.059 -0.034 0.000 1.211 281 L HN -0.175 nan 8.230 nan 0.000 0.427 282 M N 3.793 123.392 119.600 -0.001 0.000 2.613 282 M HA 0.572 5.052 4.480 -0.000 0.000 0.301 282 M C -0.414 175.889 176.300 0.004 0.000 1.205 282 M CA -0.617 54.692 55.300 0.014 0.000 0.950 282 M CB 1.899 34.531 32.600 0.054 0.000 1.585 282 M HN 0.363 nan 8.290 nan 0.000 0.490 283 L N 1.498 122.719 121.223 -0.002 0.000 2.341 283 L HA 0.351 4.691 4.340 -0.000 0.000 0.278 283 L C -0.235 176.645 176.870 0.016 0.000 1.005 283 L CA -0.971 53.871 54.840 0.004 0.000 0.818 283 L CB 1.887 43.913 42.059 -0.055 0.000 1.259 283 L HN 0.699 nan 8.230 nan 0.000 0.418 284 D N 1.744 122.183 120.400 0.066 0.000 2.447 284 D HA 0.053 4.693 4.640 -0.000 0.000 0.265 284 D C 0.861 177.164 176.300 0.004 0.000 1.250 284 D CA -0.616 53.411 54.000 0.044 0.000 1.046 284 D CB 0.594 41.459 40.800 0.109 0.000 1.095 284 D HN 0.540 nan 8.370 nan 0.000 0.555 285 K N -0.976 119.419 120.400 -0.008 0.000 2.360 285 K HA -0.138 4.182 4.320 -0.000 0.000 0.201 285 K C 0.266 176.850 176.600 -0.027 0.000 1.046 285 K CA 1.222 57.497 56.287 -0.020 0.000 0.945 285 K CB -0.160 32.334 32.500 -0.012 0.000 0.750 285 K HN 0.254 nan 8.250 nan 0.000 0.464 286 D N 0.008 120.417 120.400 0.014 0.000 2.366 286 D HA 0.051 4.691 4.640 -0.000 0.000 0.205 286 D C 1.066 177.299 176.300 -0.111 0.000 1.022 286 D CA 1.029 55.025 54.000 -0.006 0.000 0.868 286 D CB 0.941 41.822 40.800 0.135 0.000 0.953 286 D HN 0.520 nan 8.370 nan 0.000 0.514 287 G N 0.804 109.563 108.800 -0.068 0.000 2.163 287 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.213 287 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.213 287 G C 0.168 175.100 174.900 0.053 0.000 0.991 287 G CA -0.442 44.608 45.100 -0.082 0.000 0.653 287 G HN 0.316 nan 8.290 nan 0.000 0.518 288 H N 0.149 119.358 119.070 0.231 0.000 2.482 288 H HA 0.416 4.972 4.556 -0.000 0.000 0.344 288 H C 0.955 176.410 175.328 0.212 0.000 1.151 288 H CA -0.347 55.888 56.048 0.312 0.000 1.300 288 H CB 1.074 31.060 29.762 0.374 0.000 1.494 288 H HN 0.039 nan 8.280 nan 0.000 0.542 289 I N 2.244 122.969 120.570 0.258 0.000 2.692 289 I HA -0.055 4.115 4.170 -0.000 0.000 0.284 289 I C 0.554 176.822 176.117 0.250 0.000 1.159 289 I CA 0.391 61.769 61.300 0.130 0.000 1.423 289 I CB 0.187 38.168 38.000 -0.032 0.000 1.380 289 I HN 0.256 nan 8.210 nan 0.000 0.580 290 K N 7.332 127.826 120.400 0.157 0.000 2.656 290 K HA 0.472 4.792 4.320 -0.000 0.000 0.241 290 K C -0.652 175.997 176.600 0.082 0.000 0.967 290 K CA -0.505 55.881 56.287 0.166 0.000 0.946 290 K CB 1.794 34.384 32.500 0.151 0.000 1.164 290 K HN 0.439 nan 8.250 nan 0.000 0.459 291 I N 1.838 122.442 120.570 0.057 0.000 2.471 291 I HA 0.078 4.248 4.170 -0.000 0.000 0.286 291 I C 1.060 177.082 176.117 -0.157 0.000 1.079 291 I CA 0.321 61.547 61.300 -0.124 0.000 1.398 291 I CB 1.087 38.913 38.000 -0.291 0.000 1.403 291 I HN 0.390 nan 8.210 nan 0.000 0.530 292 T N 3.346 117.753 114.554 -0.245 0.000 2.807 292 T HA 0.245 4.595 4.350 -0.000 0.000 0.277 292 T C -0.773 173.647 174.700 -0.467 0.000 1.006 292 T CA -0.244 61.708 62.100 -0.247 0.000 1.006 292 T CB 1.079 69.942 68.868 -0.008 0.000 1.274 292 T HN 0.757 nan 8.240 nan 0.000 0.569 293 D N 0.155 120.381 120.400 -0.290 0.000 3.620 293 D HA -0.166 4.474 4.640 -0.000 0.000 0.237 293 D C -0.501 175.595 176.300 -0.339 0.000 1.111 293 D CA 0.521 54.396 54.000 -0.208 0.000 1.070 293 D CB -1.371 39.360 40.800 -0.115 0.000 0.891 293 D HN 0.445 nan 8.370 nan 0.000 0.412 294 F N 0.502 120.448 119.950 -0.007 0.000 2.660 294 F HA 0.365 4.892 4.527 -0.000 0.000 0.297 294 F C 2.280 177.995 175.800 -0.142 0.000 1.132 294 F CA 0.040 58.020 58.000 -0.034 0.000 1.372 294 F CB 0.517 39.501 39.000 -0.028 0.000 1.003 294 F HN 0.371 nan 8.300 nan 0.000 0.524 295 G N 0.118 108.884 108.800 -0.057 0.000 2.448 295 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.219 295 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.219 295 G C 1.261 176.053 174.900 -0.180 0.000 1.127 295 G CA 0.589 45.648 45.100 -0.070 0.000 0.766 295 G HN 0.422 nan 8.290 nan 0.000 0.552 296 L N 0.511 121.565 121.223 -0.282 0.000 3.066 296 L HA 0.306 4.646 4.340 -0.000 0.000 0.265 296 L C 0.316 177.011 176.870 -0.292 0.000 1.232 296 L CA -0.887 53.724 54.840 -0.382 0.000 1.031 296 L CB 0.500 42.340 42.059 -0.365 0.000 1.379 296 L HN 0.050 nan 8.230 nan 0.000 0.563 297 C N 0.845 120.042 119.300 -0.171 0.000 2.657 297 C HA 0.267 4.727 4.460 -0.000 0.000 0.404 297 C C 0.694 175.673 174.990 -0.019 0.000 1.291 297 C CA -0.081 58.908 59.018 -0.048 0.000 2.218 297 C CB 0.630 28.422 27.740 0.086 0.000 2.687 297 C HN 0.236 nan 8.230 nan 0.000 0.634 298 K N 1.714 122.119 120.400 0.008 0.000 2.471 298 K HA 0.393 4.713 4.320 -0.000 0.000 0.252 298 K C -0.605 175.997 176.600 0.003 0.000 0.938 298 K CA -0.062 56.233 56.287 0.013 0.000 0.796 298 K CB 0.868 33.368 32.500 0.000 0.000 1.161 298 K HN 0.737 nan 8.250 nan 0.000 0.425 299 E N 1.071 121.271 120.200 -0.000 0.000 2.280 299 E HA 0.434 4.784 4.350 -0.000 0.000 0.261 299 E C 0.212 176.796 176.600 -0.026 0.000 1.088 299 E CA -0.175 56.215 56.400 -0.016 0.000 0.915 299 E CB 0.946 30.635 29.700 -0.017 0.000 1.141 299 E HN 0.801 nan 8.360 nan 0.000 0.433 300 G N 1.260 110.040 108.800 -0.033 0.000 2.153 300 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.252 300 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.252 300 G C 0.041 174.914 174.900 -0.045 0.000 0.994 300 G CA -0.207 44.871 45.100 -0.036 0.000 0.698 300 G HN 0.295 nan 8.290 nan 0.000 0.521 301 I N 2.559 123.097 120.570 -0.053 0.000 2.276 301 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 301 I C 0.900 176.975 176.117 -0.070 0.000 1.109 301 I CA -0.615 60.644 61.300 -0.069 0.000 1.229 301 I CB -0.030 37.918 38.000 -0.088 0.000 1.452 301 I HN 0.331 nan 8.210 nan 0.000 0.497 302 S N 2.981 118.649 115.700 -0.053 0.000 2.565 302 S HA 0.606 5.076 4.470 -0.000 0.000 0.290 302 S C 0.126 174.705 174.600 -0.034 0.000 1.150 302 S CA -0.538 57.638 58.200 -0.040 0.000 1.058 302 S CB 2.359 65.541 63.200 -0.030 0.000 1.032 302 S HN 0.640 nan 8.310 nan 0.000 0.510 303 D N 1.970 122.358 120.400 -0.020 0.000 4.072 303 D HA -0.221 4.419 4.640 -0.000 0.000 0.146 303 D C 1.060 177.354 176.300 -0.009 0.000 0.777 303 D CA 2.263 56.259 54.000 -0.006 0.000 1.099 303 D CB -1.416 39.382 40.800 -0.003 0.000 0.497 303 D HN 0.883 nan 8.370 nan 0.000 0.483 304 G N -0.146 108.648 108.800 -0.009 0.000 3.523 304 G HA2 0.519 4.479 3.960 -0.000 0.000 0.270 304 G HA3 0.519 4.479 3.960 -0.000 0.000 0.270 304 G C 0.067 174.951 174.900 -0.027 0.000 1.134 304 G CA 0.496 45.591 45.100 -0.008 0.000 0.825 304 G HN 0.645 nan 8.290 nan 0.000 0.534 305 A N 0.835 123.630 122.820 -0.041 0.000 2.445 305 A HA 0.588 4.908 4.320 -0.000 0.000 0.242 305 A C 0.931 178.465 177.584 -0.083 0.000 1.075 305 A CA 0.521 52.523 52.037 -0.058 0.000 0.777 305 A CB 0.219 19.183 19.000 -0.060 0.000 1.013 305 A HN 0.581 nan 8.150 nan 0.000 0.493 306 T N -0.344 114.146 114.554 -0.106 0.000 2.949 306 T HA 0.773 5.123 4.350 -0.000 0.000 0.287 306 T C -0.205 174.345 174.700 -0.250 0.000 1.034 306 T CA -0.717 61.279 62.100 -0.173 0.000 1.018 306 T CB 1.050 69.827 68.868 -0.151 0.000 1.135 306 T HN 0.531 nan 8.240 nan 0.000 0.532 307 M N 0.901 120.219 119.600 -0.471 0.000 2.591 307 M HA 0.558 5.038 4.480 -0.000 0.000 0.306 307 M C -0.310 175.591 176.300 -0.664 0.000 1.190 307 M CA -0.778 54.193 55.300 -0.548 0.000 0.889 307 M CB 2.710 34.926 32.600 -0.640 0.000 1.728 307 M HN 0.611 nan 8.290 nan 0.000 0.458 311 C N 2.569 121.809 119.300 -0.101 0.000 3.332 311 C HA 1.083 5.543 4.460 -0.000 0.000 0.329 311 C C 0.224 175.077 174.990 -0.227 0.000 1.434 311 C CA 0.006 58.903 59.018 -0.203 0.000 1.314 311 C CB 1.252 28.939 27.740 -0.090 0.000 1.664 311 C HN 1.895 nan 8.230 nan 0.000 0.457 312 G N 0.419 109.102 108.800 -0.196 0.000 2.270 312 G HA2 0.418 4.378 3.960 -0.000 0.000 0.268 312 G HA3 0.418 4.378 3.960 -0.000 0.000 0.268 312 G C -0.923 173.909 174.900 -0.113 0.000 1.312 312 G CA 0.019 45.026 45.100 -0.155 0.000 1.050 312 G HN 1.339 nan 8.290 nan 0.000 0.474 313 T N 2.673 117.203 114.554 -0.040 0.000 2.792 313 T HA 0.591 4.941 4.350 -0.000 0.000 0.280 313 T C -1.417 173.348 174.700 0.108 0.000 0.990 313 T CA -0.604 61.513 62.100 0.028 0.000 0.960 313 T CB 2.314 71.205 68.868 0.039 0.000 0.939 313 T HN 0.264 nan 8.240 nan 0.000 0.439 314 P HA -0.203 nan 4.420 nan 0.000 0.218 314 P C 1.093 178.537 177.300 0.240 0.000 1.165 314 P CA 1.379 64.546 63.100 0.112 0.000 0.922 314 P CB 0.242 31.748 31.700 -0.324 0.000 0.794 315 E N -2.817 117.511 120.200 0.214 0.000 2.338 315 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 315 E C 1.167 177.799 176.600 0.054 0.000 1.007 315 E CA 0.936 57.431 56.400 0.158 0.000 0.849 315 E CB -0.583 29.180 29.700 0.104 0.000 0.774 315 E HN 0.497 nan 8.360 nan 0.000 0.506 316 Y N -0.493 119.929 120.300 0.204 0.000 2.467 316 Y HA 0.255 4.805 4.550 -0.000 0.000 0.250 316 Y C 0.334 176.420 175.900 0.310 0.000 1.155 316 Y CA -0.417 57.840 58.100 0.261 0.000 1.249 316 Y CB 0.388 38.938 38.460 0.151 0.000 1.146 316 Y HN -0.112 nan 8.280 nan 0.000 0.524 317 L N 1.154 122.535 121.223 0.264 0.000 2.490 317 L HA 0.182 4.522 4.340 -0.000 0.000 0.274 317 L C 0.728 177.433 176.870 -0.276 0.000 1.201 317 L CA -0.463 54.374 54.840 -0.004 0.000 0.869 317 L CB 0.380 42.360 42.059 -0.131 0.000 1.123 317 L HN 0.126 nan 8.230 nan 0.000 0.484 318 A N 5.403 127.884 122.820 -0.565 0.000 2.371 318 A HA 0.356 4.676 4.320 -0.000 0.000 0.257 318 A C -1.615 175.459 177.584 -0.849 0.000 1.089 318 A CA -1.250 50.086 52.037 -1.168 0.000 0.794 318 A CB 0.259 18.860 19.000 -0.665 0.000 1.029 318 A HN 0.604 nan 8.150 nan 0.000 0.488 319 P HA -0.214 nan 4.420 nan 0.000 0.216 319 P C 1.323 178.394 177.300 -0.382 0.000 1.150 319 P CA 1.646 64.408 63.100 -0.563 0.000 0.843 319 P CB 0.158 31.556 31.700 -0.502 0.000 0.787 320 E N -0.250 119.745 120.200 -0.342 0.000 2.204 320 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 320 E C 1.685 178.148 176.600 -0.228 0.000 0.989 320 E CA 1.276 57.550 56.400 -0.210 0.000 0.824 320 E CB -1.227 28.408 29.700 -0.108 0.000 0.756 320 E HN 0.122 nan 8.360 nan 0.000 0.477 321 V N 1.448 121.139 119.914 -0.372 0.000 2.809 321 V HA -0.117 4.003 4.120 -0.000 0.000 0.256 321 V C 2.329 178.261 176.094 -0.270 0.000 1.080 321 V CA 0.956 63.012 62.300 -0.407 0.000 1.102 321 V CB -0.450 31.042 31.823 -0.553 0.000 0.705 321 V HN 0.197 nan 8.190 nan 0.000 0.475 322 L N -0.330 120.699 121.223 -0.324 0.000 2.612 322 L HA 0.170 4.510 4.340 -0.000 0.000 0.230 322 L C 0.751 177.418 176.870 -0.338 0.000 1.140 322 L CA 0.433 55.044 54.840 -0.380 0.000 0.896 322 L CB -0.117 41.706 42.059 -0.394 0.000 1.065 322 L HN 0.406 nan 8.230 nan 0.000 0.447 323 E N -0.802 119.235 120.200 -0.271 0.000 2.249 323 E HA 0.238 4.588 4.350 -0.000 0.000 0.263 323 E C -0.797 175.688 176.600 -0.191 0.000 0.950 323 E CA -0.973 55.306 56.400 -0.202 0.000 0.827 323 E CB 1.440 31.054 29.700 -0.142 0.000 1.220 323 E HN -0.023 nan 8.360 nan 0.000 0.411 324 D N 1.032 121.342 120.400 -0.151 0.000 2.371 324 D HA 0.050 4.690 4.640 -0.000 0.000 0.242 324 D C 0.702 176.962 176.300 -0.066 0.000 1.218 324 D CA 0.306 54.232 54.000 -0.123 0.000 0.945 324 D CB 0.463 41.202 40.800 -0.101 0.000 1.137 324 D HN 0.570 nan 8.370 nan 0.000 0.464 325 N N -0.696 117.975 118.700 -0.049 0.000 1.317 325 N HA -0.208 4.532 4.740 -0.000 0.000 0.141 325 N C -1.087 174.426 175.510 0.005 0.000 0.873 325 N CA 1.094 54.128 53.050 -0.026 0.000 0.939 325 N CB -0.675 37.795 38.487 -0.029 0.000 1.141 325 N HN 0.616 nan 8.380 nan 0.000 0.581 326 D N -0.173 120.221 120.400 -0.010 0.000 2.385 326 D HA 0.564 5.204 4.640 -0.000 0.000 0.254 326 D C -0.674 175.649 176.300 0.038 0.000 1.053 326 D CA -0.028 53.942 54.000 -0.049 0.000 0.992 326 D CB 0.652 41.379 40.800 -0.121 0.000 1.145 326 D HN 0.557 nan 8.370 nan 0.000 0.523 327 Y N -3.160 117.121 120.300 -0.031 0.000 2.588 327 Y HA 0.734 5.284 4.550 -0.000 0.000 0.343 327 Y C 0.002 175.889 175.900 -0.022 0.000 1.065 327 Y CA -1.426 56.656 58.100 -0.030 0.000 1.038 327 Y CB 1.160 39.597 38.460 -0.039 0.000 1.297 327 Y HN 0.559 nan 8.280 nan 0.000 0.467 328 G N 0.936 109.823 108.800 0.144 0.000 2.568 328 G HA2 0.367 4.327 3.960 -0.000 0.000 0.293 328 G HA3 0.367 4.327 3.960 -0.000 0.000 0.293 328 G C 0.221 175.189 174.900 0.114 0.000 1.347 328 G CA -0.963 44.177 45.100 0.067 0.000 1.039 328 G HN 0.964 nan 8.290 nan 0.000 0.523 329 R N -1.311 119.201 120.500 0.020 0.000 2.293 329 R HA 0.092 4.432 4.340 -0.000 0.000 0.219 329 R C 1.995 178.331 176.300 0.059 0.000 1.091 329 R CA 1.319 57.377 56.100 -0.070 0.000 1.004 329 R CB -0.384 29.713 30.300 -0.337 0.000 0.865 329 R HN 0.326 nan 8.270 nan 0.000 0.469 330 A N 1.927 124.867 122.820 0.200 0.000 2.178 330 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 330 A C 2.309 180.056 177.584 0.270 0.000 1.157 330 A CA 1.226 53.474 52.037 0.353 0.000 0.689 330 A CB -0.476 18.721 19.000 0.329 0.000 0.787 330 A HN 0.342 nan 8.150 nan 0.000 0.465 331 V N -2.249 117.764 119.914 0.166 0.000 2.594 331 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 331 V C 1.612 177.792 176.094 0.145 0.000 1.069 331 V CA 2.282 64.660 62.300 0.130 0.000 1.082 331 V CB -0.767 31.072 31.823 0.027 0.000 0.680 331 V HN 0.382 nan 8.190 nan 0.000 0.469 332 D N -0.156 120.246 120.400 0.003 0.000 2.224 332 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 332 D C 1.781 177.952 176.300 -0.216 0.000 0.965 332 D CA 1.492 55.398 54.000 -0.155 0.000 0.852 332 D CB -0.282 40.319 40.800 -0.331 0.000 0.947 332 D HN 0.755 nan 8.370 nan 0.000 0.494 333 W N 0.170 121.623 121.300 0.256 0.000 2.518 333 W HA 0.000 4.660 4.660 -0.000 0.000 0.273 333 W C 2.324 178.976 176.519 0.222 0.000 1.247 333 W CA -0.475 56.993 57.345 0.204 0.000 1.288 333 W CB -0.390 29.180 29.460 0.184 0.000 1.107 333 W HN 0.033 nan 8.180 nan 0.000 0.586 334 W N 1.552 123.006 121.300 0.256 0.000 2.379 334 W HA -0.095 4.565 4.660 -0.000 0.000 0.307 334 W C 1.902 178.535 176.519 0.189 0.000 1.200 334 W CA 2.152 59.615 57.345 0.197 0.000 1.297 334 W CB -0.972 28.572 29.460 0.139 0.000 1.140 334 W HN -0.034 nan 8.180 nan 0.000 0.507 335 G N 1.771 110.789 108.800 0.362 0.000 2.440 335 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 335 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 335 G C 1.424 176.441 174.900 0.195 0.000 1.154 335 G CA 1.194 46.474 45.100 0.300 0.000 0.767 335 G HN 0.307 nan 8.290 nan 0.000 0.552 336 L N 1.524 122.851 121.223 0.173 0.000 2.083 336 L HA 0.153 4.493 4.340 -0.000 0.000 0.209 336 L C 2.753 179.707 176.870 0.140 0.000 1.083 336 L CA 2.323 57.275 54.840 0.187 0.000 0.752 336 L CB -0.905 41.334 42.059 0.301 0.000 0.899 336 L HN 0.148 nan 8.230 nan 0.000 0.433 337 G N -1.053 107.786 108.800 0.065 0.000 2.418 337 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 337 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 337 G C 1.479 176.312 174.900 -0.112 0.000 1.158 337 G CA 1.070 46.132 45.100 -0.063 0.000 0.771 337 G HN 0.343 nan 8.290 nan 0.000 0.545 338 V N 1.226 121.034 119.914 -0.177 0.000 2.358 338 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 338 V C 3.180 179.310 176.094 0.061 0.000 1.047 338 V CA 1.761 63.969 62.300 -0.154 0.000 1.035 338 V CB -0.416 31.289 31.823 -0.197 0.000 0.658 338 V HN 0.410 nan 8.190 nan 0.000 0.452 339 V N -2.828 117.198 119.914 0.187 0.000 2.427 339 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 339 V C 2.328 178.517 176.094 0.159 0.000 1.051 339 V CA 1.642 64.072 62.300 0.218 0.000 1.048 339 V CB -0.748 31.210 31.823 0.224 0.000 0.666 339 V HN 0.356 nan 8.190 nan 0.000 0.456 340 M N -0.633 119.045 119.600 0.130 0.000 2.229 340 M HA -0.039 4.441 4.480 -0.000 0.000 0.264 340 M C 2.276 178.599 176.300 0.038 0.000 1.063 340 M CA 1.881 57.233 55.300 0.086 0.000 1.114 340 M CB -1.240 31.372 32.600 0.021 0.000 1.387 340 M HN 0.611 nan 8.290 nan 0.000 0.420 341 Y N 1.538 121.797 120.300 -0.068 0.000 2.163 341 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 341 Y C 2.202 178.056 175.900 -0.077 0.000 1.136 341 Y CA 1.869 59.917 58.100 -0.085 0.000 1.147 341 Y CB -0.178 38.193 38.460 -0.148 0.000 0.987 341 Y HN 0.318 nan 8.280 nan 0.000 0.509 342 E N -0.420 119.872 120.200 0.153 0.000 2.085 342 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 342 E C 2.186 178.745 176.600 -0.069 0.000 0.994 342 E CA 1.686 58.120 56.400 0.055 0.000 0.801 342 E CB -0.226 29.515 29.700 0.069 0.000 0.743 342 E HN 0.550 nan 8.360 nan 0.000 0.453 343 M N -0.404 119.173 119.600 -0.039 0.000 2.175 343 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 343 M C 2.172 178.444 176.300 -0.047 0.000 1.063 343 M CA 1.369 56.624 55.300 -0.075 0.000 1.119 343 M CB -0.050 32.672 32.600 0.203 0.000 1.377 343 M HN 0.159 nan 8.290 nan 0.000 0.415 344 M N -1.782 117.778 119.600 -0.066 0.000 2.516 344 M HA -0.013 4.467 4.480 -0.000 0.000 0.259 344 M C 1.432 177.623 176.300 -0.181 0.000 1.146 344 M CA 0.520 55.764 55.300 -0.093 0.000 1.122 344 M CB 0.330 32.862 32.600 -0.112 0.000 1.341 344 M HN 0.331 nan 8.290 nan 0.000 0.478 345 C N -0.216 118.908 119.300 -0.292 0.000 3.228 345 C HA 0.423 4.883 4.460 -0.000 0.000 0.290 345 C C 1.663 176.544 174.990 -0.182 0.000 1.301 345 C CA 0.006 58.827 59.018 -0.329 0.000 1.703 345 C CB -0.386 26.902 27.740 -0.755 0.000 2.141 345 C HN 0.796 nan 8.230 nan 0.000 0.656 346 G N 2.201 110.912 108.800 -0.148 0.000 2.153 346 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.252 346 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.252 346 G C 0.004 174.863 174.900 -0.070 0.000 0.994 346 G CA 0.760 45.790 45.100 -0.117 0.000 0.698 346 G HN 0.813 nan 8.290 nan 0.000 0.521 347 R N -1.966 118.528 120.500 -0.010 0.000 2.728 347 R HA 0.724 5.064 4.340 -0.000 0.000 0.274 347 R C -0.572 175.784 176.300 0.092 0.000 1.030 347 R CA -1.314 54.798 56.100 0.020 0.000 0.876 347 R CB 0.677 30.992 30.300 0.025 0.000 1.259 347 R HN 0.129 nan 8.270 nan 0.000 0.468 348 L N 1.921 123.132 121.223 -0.021 0.000 2.439 348 L HA 0.268 4.608 4.340 -0.000 0.000 0.269 348 L C -1.197 175.495 176.870 -0.297 0.000 1.179 348 L CA -1.832 52.934 54.840 -0.124 0.000 0.828 348 L CB 1.013 43.001 42.059 -0.120 0.000 1.106 348 L HN 0.644 nan 8.230 nan 0.000 0.467 349 P HA -0.096 nan 4.420 nan 0.000 0.221 349 P C -0.340 176.244 177.300 -1.194 0.000 1.150 349 P CA 1.280 63.506 63.100 -1.457 0.000 0.800 349 P CB 0.219 30.783 31.700 -1.894 0.000 0.787 350 F N -1.150 118.698 119.950 -0.169 0.000 2.557 350 F HA 0.517 5.044 4.527 -0.000 0.000 0.316 350 F C -0.454 175.395 175.800 0.081 0.000 1.141 350 F CA -1.190 56.791 58.000 -0.032 0.000 0.922 350 F CB 1.436 40.441 39.000 0.008 0.000 1.194 350 F HN -0.233 nan 8.300 nan 0.000 0.443 351 Y N 3.057 123.424 120.300 0.112 0.000 2.519 351 Y HA 0.569 5.119 4.550 -0.000 0.000 0.336 351 Y C -1.555 174.375 175.900 0.049 0.000 1.089 351 Y CA -1.110 57.026 58.100 0.061 0.000 1.025 351 Y CB 1.846 40.318 38.460 0.019 0.000 1.318 351 Y HN 0.701 nan 8.280 nan 0.000 0.452 352 N N 3.807 121.920 118.700 -0.978 0.000 2.647 352 N HA 0.067 4.807 4.740 -0.000 0.000 0.259 352 N C -0.225 174.750 175.510 -0.892 0.000 1.098 352 N CA -0.116 52.486 53.050 -0.747 0.000 0.984 352 N CB 1.925 40.222 38.487 -0.317 0.000 1.683 352 N HN 0.919 nan 8.380 nan 0.000 0.501 353 Q N 0.611 120.043 119.800 -0.612 0.000 2.170 353 Q HA -0.069 4.271 4.340 -0.000 0.000 0.203 353 Q C -0.175 175.657 176.000 -0.281 0.000 0.976 353 Q CA 1.271 56.880 55.803 -0.324 0.000 0.858 353 Q CB -0.067 28.591 28.738 -0.133 0.000 0.907 353 Q HN 0.505 nan 8.270 nan 0.000 0.433 354 D N -0.242 119.997 120.400 -0.268 0.000 2.295 354 D HA 0.077 4.717 4.640 -0.000 0.000 0.248 354 D C 0.181 176.328 176.300 -0.255 0.000 1.154 354 D CA -0.260 53.587 54.000 -0.255 0.000 0.857 354 D CB 0.720 41.412 40.800 -0.180 0.000 1.117 354 D HN 0.213 nan 8.370 nan 0.000 0.468 355 H N 2.147 121.002 119.070 -0.358 0.000 2.387 355 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 355 H C 1.237 176.047 175.328 -0.864 0.000 1.090 355 H CA 0.854 56.495 56.048 -0.679 0.000 1.332 355 H CB 0.506 29.884 29.762 -0.640 0.000 1.386 355 H HN 0.590 nan 8.280 nan 0.000 0.516 356 E N 0.502 120.521 120.200 -0.301 0.000 2.077 356 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 356 E C 2.245 178.782 176.600 -0.104 0.000 0.989 356 E CA 0.490 56.805 56.400 -0.141 0.000 0.800 356 E CB 0.175 29.847 29.700 -0.046 0.000 0.746 356 E HN 0.345 nan 8.360 nan 0.000 0.452 357 R N 0.477 120.897 120.500 -0.133 0.000 2.090 357 R HA -0.065 4.275 4.340 -0.000 0.000 0.228 357 R C 2.444 178.687 176.300 -0.095 0.000 1.110 357 R CA 0.481 56.524 56.100 -0.095 0.000 0.973 357 R CB -0.704 29.533 30.300 -0.105 0.000 0.869 357 R HN 0.192 nan 8.270 nan 0.000 0.440 358 L N 0.295 121.419 121.223 -0.165 0.000 2.046 358 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 358 L C 2.005 178.904 176.870 0.048 0.000 1.077 358 L CA 1.609 56.385 54.840 -0.107 0.000 0.747 358 L CB -0.558 41.392 42.059 -0.182 0.000 0.896 358 L HN 0.029 nan 8.230 nan 0.000 0.432 359 F N -0.241 119.687 119.950 -0.037 0.000 2.234 359 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 359 F C 2.343 178.075 175.800 -0.113 0.000 1.087 359 F CA 0.745 58.706 58.000 -0.065 0.000 1.340 359 F CB -0.151 38.838 39.000 -0.019 0.000 1.031 359 F HN 0.212 nan 8.300 nan 0.000 0.500 360 E N 0.695 120.947 120.200 0.086 0.000 2.107 360 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 360 E C 2.233 178.784 176.600 -0.081 0.000 0.982 360 E CA 0.788 57.184 56.400 -0.006 0.000 0.809 360 E CB -0.105 29.590 29.700 -0.009 0.000 0.756 360 E HN 0.442 nan 8.360 nan 0.000 0.459 361 L N 0.611 121.779 121.223 -0.092 0.000 2.056 361 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 361 L C 2.408 178.912 176.870 -0.611 0.000 1.078 361 L CA 0.937 55.667 54.840 -0.182 0.000 0.749 361 L CB -0.329 41.723 42.059 -0.011 0.000 0.901 361 L HN 0.160 nan 8.230 nan 0.000 0.433 362 I N -0.393 119.848 120.570 -0.550 0.000 2.286 362 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 362 I C 2.334 178.134 176.117 -0.528 0.000 1.115 362 I CA 1.370 62.233 61.300 -0.728 0.000 1.392 362 I CB -0.128 37.732 38.000 -0.232 0.000 1.065 362 I HN 0.222 nan 8.210 nan 0.000 0.418 363 L N -0.617 120.413 121.223 -0.322 0.000 2.162 363 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 363 L C 2.245 179.009 176.870 -0.176 0.000 1.086 363 L CA 0.790 55.492 54.840 -0.231 0.000 0.778 363 L CB -0.124 41.838 42.059 -0.160 0.000 0.928 363 L HN 0.251 nan 8.230 nan 0.000 0.446 364 M N -1.706 117.793 119.600 -0.169 0.000 2.638 364 M HA 0.166 4.646 4.480 -0.000 0.000 0.256 364 M C 0.630 176.893 176.300 -0.062 0.000 1.282 364 M CA 0.229 55.472 55.300 -0.095 0.000 1.155 364 M CB -0.525 32.038 32.600 -0.062 0.000 1.345 364 M HN -0.087 nan 8.290 nan 0.000 0.523 365 E N 3.399 123.543 120.200 -0.092 0.000 2.354 365 E HA 0.129 4.479 4.350 -0.000 0.000 0.269 365 E C -0.484 176.233 176.600 0.195 0.000 1.036 365 E CA -0.001 56.431 56.400 0.055 0.000 0.876 365 E CB 0.713 30.496 29.700 0.138 0.000 1.009 365 E HN 0.316 nan 8.360 nan 0.000 0.416 366 E N 4.356 124.659 120.200 0.171 0.000 2.266 366 E HA 0.288 4.638 4.350 -0.000 0.000 0.277 366 E C 0.118 176.779 176.600 0.101 0.000 1.018 366 E CA -0.726 55.769 56.400 0.157 0.000 0.840 366 E CB 0.796 30.542 29.700 0.076 0.000 1.082 366 E HN 0.523 nan 8.360 nan 0.000 0.395 367 I N -0.198 120.367 120.570 -0.010 0.000 2.692 367 I HA 0.254 4.424 4.170 -0.000 0.000 0.284 367 I C 0.027 175.849 176.117 -0.491 0.000 1.159 367 I CA -0.497 60.587 61.300 -0.360 0.000 1.423 367 I CB 0.288 37.993 38.000 -0.492 0.000 1.380 367 I HN 0.394 nan 8.210 nan 0.000 0.580 368 R N 4.172 124.361 120.500 -0.518 0.000 2.778 368 R HA 0.725 5.065 4.340 -0.000 0.000 0.277 368 R C -1.539 174.464 176.300 -0.495 0.000 0.977 368 R CA -0.651 55.202 56.100 -0.411 0.000 0.950 368 R CB 2.059 32.267 30.300 -0.153 0.000 1.165 368 R HN 0.473 nan 8.270 nan 0.000 0.474 369 F N 0.661 120.639 119.950 0.047 0.000 2.576 369 F HA 0.435 4.962 4.527 -0.000 0.000 0.313 369 F C -1.910 173.865 175.800 -0.041 0.000 1.078 369 F CA -2.758 55.231 58.000 -0.019 0.000 0.921 369 F CB 1.109 40.091 39.000 -0.030 0.000 1.232 369 F HN 0.257 nan 8.300 nan 0.000 0.459 370 P HA 0.296 nan 4.420 nan 0.000 0.271 370 P C 0.580 177.912 177.300 0.054 0.000 1.216 370 P CA -0.297 62.831 63.100 0.046 0.000 0.776 370 P CB 0.824 32.518 31.700 -0.009 0.000 0.881 371 R N 0.738 121.261 120.500 0.039 0.000 2.139 371 R HA -0.125 4.215 4.340 -0.000 0.000 0.243 371 R C 1.704 178.011 176.300 0.012 0.000 1.145 371 R CA 2.004 58.123 56.100 0.032 0.000 0.976 371 R CB -0.803 29.511 30.300 0.023 0.000 0.866 371 R HN 0.647 nan 8.270 nan 0.000 0.449 372 T N -1.378 113.177 114.554 0.001 0.000 3.088 372 T HA 0.052 4.402 4.350 -0.000 0.000 0.259 372 T C 0.736 175.423 174.700 -0.021 0.000 1.122 372 T CA -0.193 61.901 62.100 -0.010 0.000 1.095 372 T CB -0.018 68.843 68.868 -0.011 0.000 0.930 372 T HN -0.050 nan 8.240 nan 0.000 0.508 373 L N 4.145 125.349 121.223 -0.032 0.000 2.499 373 L HA 0.308 4.648 4.340 -0.000 0.000 0.273 373 L C 0.681 177.511 176.870 -0.067 0.000 1.195 373 L CA -0.258 54.544 54.840 -0.062 0.000 0.882 373 L CB 0.424 42.421 42.059 -0.103 0.000 1.133 373 L HN 0.439 nan 8.230 nan 0.000 0.483 374 S N 6.176 121.847 115.700 -0.048 0.000 2.568 374 S HA 0.194 4.664 4.470 -0.000 0.000 0.282 374 S C -1.514 173.051 174.600 -0.059 0.000 1.338 374 S CA -0.449 57.733 58.200 -0.030 0.000 1.045 374 S CB 0.357 63.563 63.200 0.010 0.000 0.873 374 S HN 0.691 nan 8.310 nan 0.000 0.516 375 P HA -0.189 nan 4.420 nan 0.000 0.218 375 P C 1.385 178.665 177.300 -0.034 0.000 1.148 375 P CA 1.408 64.475 63.100 -0.054 0.000 0.822 375 P CB -0.078 31.606 31.700 -0.026 0.000 0.784 376 E N 0.581 120.800 120.200 0.032 0.000 2.152 376 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 376 E C 1.944 178.627 176.600 0.138 0.000 0.983 376 E CA 1.297 57.783 56.400 0.144 0.000 0.818 376 E CB -0.994 28.813 29.700 0.179 0.000 0.758 376 E HN 0.166 nan 8.360 nan 0.000 0.467 377 A N 1.908 124.735 122.820 0.012 0.000 1.898 377 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 377 A C 2.172 179.482 177.584 -0.458 0.000 1.183 377 A CA 1.192 53.050 52.037 -0.299 0.000 0.622 377 A CB -0.257 18.636 19.000 -0.179 0.000 0.824 377 A HN 0.137 nan 8.150 nan 0.000 0.444 378 K N -0.259 119.859 120.400 -0.471 0.000 2.097 378 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 378 K C 2.381 178.626 176.600 -0.592 0.000 1.049 378 K CA 1.435 57.200 56.287 -0.870 0.000 0.933 378 K CB -0.188 31.893 32.500 -0.698 0.000 0.717 378 K HN 0.442 nan 8.250 nan 0.000 0.442 379 S N 1.002 116.550 115.700 -0.253 0.000 2.383 379 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 379 S C 1.911 176.442 174.600 -0.114 0.000 1.026 379 S CA 0.697 58.871 58.200 -0.043 0.000 0.981 379 S CB -0.115 63.178 63.200 0.154 0.000 0.818 379 S HN 0.235 nan 8.310 nan 0.000 0.472 380 L N 1.529 122.525 121.223 -0.377 0.000 2.017 380 L HA 0.076 4.416 4.340 -0.000 0.000 0.208 380 L C 2.160 178.811 176.870 -0.365 0.000 1.073 380 L CA 1.710 56.131 54.840 -0.699 0.000 0.745 380 L CB -0.499 41.018 42.059 -0.903 0.000 0.894 380 L HN 0.364 nan 8.230 nan 0.000 0.432 381 L N -0.682 120.359 121.223 -0.303 0.000 2.056 381 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 381 L C 2.678 179.611 176.870 0.106 0.000 1.078 381 L CA 1.089 55.889 54.840 -0.066 0.000 0.749 381 L CB -0.989 41.111 42.059 0.068 0.000 0.901 381 L HN 0.372 nan 8.230 nan 0.000 0.433 382 A N 0.288 123.184 122.820 0.127 0.000 1.969 382 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 382 A C 2.377 180.046 177.584 0.141 0.000 1.169 382 A CA 1.632 53.817 52.037 0.247 0.000 0.635 382 A CB -1.000 18.138 19.000 0.230 0.000 0.810 382 A HN 0.441 nan 8.150 nan 0.000 0.445 383 G N -0.370 108.467 108.800 0.062 0.000 2.395 383 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.214 383 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.214 383 G C 1.513 176.466 174.900 0.089 0.000 1.177 383 G CA 0.826 45.968 45.100 0.070 0.000 0.794 383 G HN 0.406 nan 8.290 nan 0.000 0.532 384 L N -0.094 121.157 121.223 0.047 0.000 2.156 384 L HA 0.173 4.513 4.340 -0.000 0.000 0.208 384 L C 1.914 178.845 176.870 0.101 0.000 1.095 384 L CA 0.423 55.322 54.840 0.099 0.000 0.770 384 L CB -0.117 41.977 42.059 0.058 0.000 0.914 384 L HN 0.131 nan 8.230 nan 0.000 0.439 385 L N -0.122 121.111 121.223 0.017 0.000 2.783 385 L HA 0.109 4.449 4.340 -0.000 0.000 0.236 385 L C 0.345 177.391 176.870 0.294 0.000 1.225 385 L CA -0.254 54.531 54.840 -0.092 0.000 1.026 385 L CB -0.149 41.725 42.059 -0.310 0.000 1.314 385 L HN -0.030 nan 8.230 nan 0.000 0.489 386 K N 0.876 121.475 120.400 0.332 0.000 2.322 386 K HA 0.094 4.414 4.320 -0.000 0.000 0.283 386 K C 1.059 177.898 176.600 0.399 0.000 1.042 386 K CA 0.101 56.574 56.287 0.310 0.000 0.958 386 K CB 0.830 33.459 32.500 0.216 0.000 0.984 386 K HN -0.007 nan 8.250 nan 0.000 0.473 387 K N 1.347 121.928 120.400 0.301 0.000 2.097 387 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 387 K C 0.148 176.778 176.600 0.051 0.000 1.049 387 K CA 1.063 57.438 56.287 0.145 0.000 0.933 387 K CB -0.031 32.507 32.500 0.062 0.000 0.717 387 K HN 0.599 nan 8.250 nan 0.000 0.442 388 D N 1.089 121.538 120.400 0.082 0.000 2.325 388 D HA 0.030 4.670 4.640 -0.000 0.000 0.251 388 D C -1.612 174.745 176.300 0.095 0.000 1.196 388 D CA -2.459 51.576 54.000 0.058 0.000 0.866 388 D CB 1.348 42.182 40.800 0.056 0.000 1.101 388 D HN -0.101 nan 8.370 nan 0.000 0.476 389 P HA -0.162 nan 4.420 nan 0.000 0.219 389 P C 0.848 178.221 177.300 0.122 0.000 1.146 389 P CA 1.038 64.213 63.100 0.125 0.000 0.808 389 P CB 0.429 32.192 31.700 0.105 0.000 0.779 390 K N -0.315 120.138 120.400 0.088 0.000 2.217 390 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 390 K C 2.168 178.815 176.600 0.077 0.000 1.051 390 K CA 1.021 57.353 56.287 0.076 0.000 0.952 390 K CB -0.054 32.478 32.500 0.054 0.000 0.736 390 K HN 0.284 nan 8.250 nan 0.000 0.453 391 Q N 0.028 119.880 119.800 0.087 0.000 2.356 391 Q HA 0.049 4.389 4.340 -0.000 0.000 0.205 391 Q C 0.380 176.446 176.000 0.109 0.000 0.901 391 Q CA -0.140 55.715 55.803 0.088 0.000 0.938 391 Q CB 0.549 29.338 28.738 0.086 0.000 1.081 391 Q HN 0.114 nan 8.270 nan 0.000 0.517 392 R N 1.270 121.852 120.500 0.136 0.000 2.594 392 R HA 0.110 4.450 4.340 -0.000 0.000 0.272 392 R C -0.570 175.801 176.300 0.118 0.000 1.074 392 R CA -0.346 55.854 56.100 0.167 0.000 1.105 392 R CB 0.397 30.844 30.300 0.244 0.000 1.008 392 R HN 0.017 nan 8.270 nan 0.000 0.472 393 L N 4.634 125.915 121.223 0.096 0.000 2.530 393 L HA 0.184 4.524 4.340 -0.000 0.000 0.273 393 L C 0.916 177.725 176.870 -0.102 0.000 1.141 393 L CA 1.831 56.679 54.840 0.013 0.000 0.905 393 L CB 0.780 42.846 42.059 0.013 0.000 1.202 393 L HN 0.979 nan 8.230 nan 0.000 0.473 394 G N 2.797 111.472 108.800 -0.208 0.000 2.179 394 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 394 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 394 G C 0.804 175.669 174.900 -0.058 0.000 0.990 394 G CA 0.104 44.903 45.100 -0.501 0.000 0.646 394 G HN 1.103 nan 8.290 nan 0.000 0.517 395 G N 0.417 109.269 108.800 0.087 0.000 2.880 395 G HA2 0.496 4.456 3.960 -0.000 0.000 0.209 395 G HA3 0.496 4.456 3.960 -0.000 0.000 0.209 395 G C 0.992 175.958 174.900 0.109 0.000 1.157 395 G CA 1.175 46.377 45.100 0.171 0.000 0.779 395 G HN 1.166 nan 8.290 nan 0.000 0.539 396 G N 0.205 109.041 108.800 0.059 0.000 2.588 396 G HA2 0.432 4.392 3.960 -0.000 0.000 0.281 396 G HA3 0.432 4.392 3.960 -0.000 0.000 0.281 396 G C -1.179 173.748 174.900 0.045 0.000 1.236 396 G CA -0.810 44.316 45.100 0.043 0.000 0.969 396 G HN -0.063 nan 8.290 nan 0.000 0.504 397 P HA -0.095 nan 4.420 nan 0.000 0.219 397 P C 2.019 179.337 177.300 0.029 0.000 1.146 397 P CA 1.792 64.912 63.100 0.032 0.000 0.808 397 P CB 0.188 31.901 31.700 0.021 0.000 0.779 398 S N -2.500 113.207 115.700 0.011 0.000 2.562 398 S HA -0.024 4.446 4.470 -0.000 0.000 0.221 398 S C 1.029 175.624 174.600 -0.009 0.000 0.975 398 S CA 0.603 58.800 58.200 -0.005 0.000 0.918 398 S CB -0.961 62.222 63.200 -0.028 0.000 0.772 398 S HN 0.108 nan 8.310 nan 0.000 0.531 399 D N 2.171 122.583 120.400 0.020 0.000 4.072 399 D HA -0.384 4.256 4.640 -0.000 0.000 0.146 399 D C 1.434 177.618 176.300 -0.193 0.000 0.777 399 D CA 2.374 56.418 54.000 0.074 0.000 1.099 399 D CB -1.536 39.430 40.800 0.277 0.000 0.497 399 D HN 0.542 nan 8.370 nan 0.000 0.483 400 A N -0.074 122.679 122.820 -0.111 0.000 2.024 400 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 400 A C 2.046 179.369 177.584 -0.435 0.000 1.164 400 A CA 2.538 54.331 52.037 -0.407 0.000 0.643 400 A CB -0.620 18.327 19.000 -0.088 0.000 0.806 400 A HN 0.469 nan 8.150 nan 0.000 0.451 401 K N -0.065 120.174 120.400 -0.269 0.000 2.103 401 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 401 K C 1.809 178.279 176.600 -0.216 0.000 1.048 401 K CA 1.751 57.897 56.287 -0.236 0.000 0.930 401 K CB -0.178 32.242 32.500 -0.133 0.000 0.716 401 K HN 0.666 nan 8.250 nan 0.000 0.444 402 E N -0.115 119.957 120.200 -0.212 0.000 2.110 402 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 402 E C 1.944 178.470 176.600 -0.124 0.000 0.988 402 E CA 1.334 57.648 56.400 -0.144 0.000 0.804 402 E CB 0.128 29.744 29.700 -0.140 0.000 0.745 402 E HN 0.126 nan 8.360 nan 0.000 0.458 403 V N 1.046 120.783 119.914 -0.295 0.000 2.379 403 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 403 V C 2.262 178.340 176.094 -0.027 0.000 1.044 403 V CA 1.442 63.628 62.300 -0.190 0.000 1.036 403 V CB -0.371 31.152 31.823 -0.500 0.000 0.664 403 V HN 0.292 nan 8.190 nan 0.000 0.453 404 M N -0.364 119.029 119.600 -0.344 0.000 2.159 404 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 404 M C 1.843 178.170 176.300 0.044 0.000 1.063 404 M CA 1.479 56.468 55.300 -0.518 0.000 1.110 404 M CB -0.368 31.564 32.600 -1.114 0.000 1.374 404 M HN 0.277 nan 8.290 nan 0.000 0.411 405 E N -0.713 119.511 120.200 0.041 0.000 2.489 405 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 405 E C 0.308 177.020 176.600 0.187 0.000 1.057 405 E CA 0.174 56.650 56.400 0.125 0.000 0.866 405 E CB -0.459 29.262 29.700 0.035 0.000 0.916 405 E HN 0.417 nan 8.360 nan 0.000 0.500 406 H N 1.916 121.113 119.070 0.211 0.000 2.732 406 H HA 0.038 4.594 4.556 -0.000 0.000 0.351 406 H C 1.412 176.873 175.328 0.222 0.000 1.090 406 H CA 0.374 56.542 56.048 0.199 0.000 1.431 406 H CB 0.788 30.681 29.762 0.218 0.000 1.447 406 H HN 0.044 nan 8.280 nan 0.000 0.582 407 R N 3.349 123.691 120.500 -0.264 0.000 2.211 407 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 407 R C 1.730 178.103 176.300 0.122 0.000 1.144 407 R CA 1.561 57.627 56.100 -0.057 0.000 0.992 407 R CB -0.592 29.615 30.300 -0.155 0.000 0.869 407 R HN 0.479 nan 8.270 nan 0.000 0.462 408 F N 1.267 121.327 119.950 0.184 0.000 2.216 408 F HA 0.005 4.532 4.527 -0.000 0.000 0.300 408 F C 0.948 176.636 175.800 -0.187 0.000 1.085 408 F CA 1.019 58.975 58.000 -0.072 0.000 1.326 408 F CB 0.073 38.907 39.000 -0.276 0.000 1.027 408 F HN -0.091 nan 8.300 nan 0.000 0.497 409 F N -0.797 119.293 119.950 0.234 0.000 2.639 409 F HA 0.140 4.667 4.527 -0.000 0.000 0.300 409 F C 1.516 177.360 175.800 0.074 0.000 1.109 409 F CA -0.486 57.595 58.000 0.136 0.000 1.335 409 F CB 0.005 39.280 39.000 0.458 0.000 1.014 409 F HN -0.060 nan 8.300 nan 0.000 0.537 410 L N 0.708 122.024 121.223 0.155 0.000 2.079 410 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 410 L C 2.470 179.358 176.870 0.029 0.000 1.081 410 L CA 2.129 57.024 54.840 0.091 0.000 0.752 410 L CB -0.603 41.474 42.059 0.030 0.000 0.896 410 L HN 0.193 nan 8.230 nan 0.000 0.433 411 S N -1.389 114.291 115.700 -0.032 0.000 2.603 411 S HA 0.139 4.609 4.470 -0.000 0.000 0.220 411 S C 0.694 175.229 174.600 -0.107 0.000 0.967 411 S CA -0.323 57.835 58.200 -0.070 0.000 0.920 411 S CB -0.608 62.532 63.200 -0.100 0.000 0.773 411 S HN 0.170 nan 8.310 nan 0.000 0.529 412 I N 3.443 123.929 120.570 -0.141 0.000 2.331 412 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 412 I C -0.048 175.800 176.117 -0.448 0.000 0.998 412 I CA -0.577 60.501 61.300 -0.370 0.000 1.267 412 I CB 0.894 38.508 38.000 -0.644 0.000 1.386 412 I HN 0.243 nan 8.210 nan 0.000 0.476 413 N N 5.821 124.292 118.700 -0.381 0.000 2.457 413 N HA 0.087 4.827 4.740 -0.000 0.000 0.250 413 N C 0.433 175.755 175.510 -0.314 0.000 0.982 413 N CA -0.346 52.568 53.050 -0.227 0.000 0.941 413 N CB 0.767 39.195 38.487 -0.097 0.000 1.120 413 N HN 0.464 nan 8.380 nan 0.000 0.505 414 W N 1.799 123.102 121.300 0.004 0.000 2.421 414 W HA -0.017 4.643 4.660 -0.000 0.000 0.270 414 W C 1.960 178.492 176.519 0.022 0.000 1.233 414 W CA 0.035 57.382 57.345 0.002 0.000 1.226 414 W CB 0.313 29.769 29.460 -0.006 0.000 1.121 414 W HN 0.515 nan 8.180 nan 0.000 0.579 415 Q N -0.292 119.601 119.800 0.154 0.000 2.269 415 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 415 Q C 1.283 177.311 176.000 0.047 0.000 0.946 415 Q CA 1.089 56.952 55.803 0.100 0.000 0.877 415 Q CB -0.359 28.424 28.738 0.076 0.000 0.963 415 Q HN 0.294 nan 8.270 nan 0.000 0.472 416 D N -0.055 120.352 120.400 0.012 0.000 2.224 416 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 416 D C 1.962 178.271 176.300 0.015 0.000 0.965 416 D CA 0.437 54.436 54.000 -0.002 0.000 0.852 416 D CB 0.240 41.023 40.800 -0.029 0.000 0.947 416 D HN -0.014 nan 8.370 nan 0.000 0.494 417 V N 0.321 120.235 119.914 0.000 0.000 2.244 417 V HA -0.153 3.967 4.120 -0.000 0.000 0.244 417 V C 2.468 178.706 176.094 0.241 0.000 1.042 417 V CA 1.082 63.415 62.300 0.054 0.000 1.006 417 V CB -0.475 31.317 31.823 -0.052 0.000 0.641 417 V HN 0.078 nan 8.190 nan 0.000 0.446 418 V N -0.345 119.676 119.914 0.178 0.000 2.594 418 V HA -0.239 3.881 4.120 -0.000 0.000 0.253 418 V C 2.136 178.117 176.094 -0.189 0.000 1.069 418 V CA 1.960 64.251 62.300 -0.014 0.000 1.082 418 V CB -0.282 31.547 31.823 0.010 0.000 0.680 418 V HN 0.660 nan 8.190 nan 0.000 0.469 419 Q N -0.774 118.980 119.800 -0.077 0.000 2.320 419 Q HA 0.137 4.477 4.340 -0.000 0.000 0.201 419 Q C 0.491 176.440 176.000 -0.084 0.000 0.910 419 Q CA -0.101 55.643 55.803 -0.098 0.000 0.946 419 Q CB 0.217 28.927 28.738 -0.047 0.000 1.062 419 Q HN 0.562 nan 8.270 nan 0.000 0.503 420 K N -0.017 120.351 120.400 -0.053 0.000 3.069 420 K HA -0.252 4.068 4.320 -0.000 0.000 0.267 420 K C 0.283 176.937 176.600 0.089 0.000 1.082 420 K CA 0.610 56.883 56.287 -0.024 0.000 0.782 420 K CB -0.767 31.596 32.500 -0.228 0.000 1.230 420 K HN 0.221 nan 8.250 nan 0.000 0.488 421 K N 0.241 120.691 120.400 0.083 0.000 2.366 421 K HA 0.065 4.385 4.320 -0.000 0.000 0.198 421 K C 0.746 177.414 176.600 0.113 0.000 1.044 421 K CA 0.449 56.782 56.287 0.076 0.000 0.973 421 K CB 0.153 32.674 32.500 0.035 0.000 0.767 421 K HN 0.220 nan 8.250 nan 0.000 0.475 422 L N 2.245 123.580 121.223 0.186 0.000 2.349 422 L HA 0.138 4.478 4.340 -0.000 0.000 0.275 422 L C -0.078 176.947 176.870 0.257 0.000 1.115 422 L CA -0.828 54.147 54.840 0.225 0.000 0.820 422 L CB 0.532 42.770 42.059 0.299 0.000 1.135 422 L HN 0.035 nan 8.230 nan 0.000 0.445 423 L N 6.728 127.987 121.223 0.060 0.000 2.418 423 L HA 0.329 4.669 4.340 -0.000 0.000 0.274 423 L C -2.182 174.455 176.870 -0.388 0.000 1.135 423 L CA -0.982 53.799 54.840 -0.098 0.000 0.870 423 L CB 0.311 42.301 42.059 -0.114 0.000 1.154 423 L HN 0.303 nan 8.230 nan 0.000 0.462 424 P HA 0.194 nan 4.420 nan 0.000 0.271 424 P C -2.089 174.775 177.300 -0.727 0.000 1.216 424 P CA -0.889 61.627 63.100 -0.975 0.000 0.771 424 P CB 0.186 31.503 31.700 -0.639 0.000 0.864 425 P HA 0.028 nan 4.420 nan 0.000 0.237 425 P C -0.365 176.795 177.300 -0.233 0.000 1.178 425 P CA 0.857 63.662 63.100 -0.493 0.000 0.766 425 P CB 0.224 31.580 31.700 -0.572 0.000 0.876 426 F N 0.248 119.948 119.950 -0.417 0.000 2.630 426 F HA 0.460 4.987 4.527 -0.000 0.000 0.325 426 F C -1.037 174.597 175.800 -0.276 0.000 1.184 426 F CA -1.268 56.549 58.000 -0.304 0.000 1.011 426 F CB 1.854 40.666 39.000 -0.313 0.000 1.268 426 F HN -0.433 nan 8.300 nan 0.000 0.480 427 K N 7.378 127.274 120.400 -0.839 0.000 2.307 427 K HA 0.560 4.880 4.320 -0.000 0.000 0.263 427 K C -2.792 173.287 176.600 -0.868 0.000 0.973 427 K CA -2.023 53.884 56.287 -0.634 0.000 0.846 427 K CB 1.720 33.993 32.500 -0.377 0.000 1.100 427 K HN 0.277 nan 8.250 nan 0.000 0.438 428 P HA -0.018 nan 4.420 nan 0.000 0.263 428 P C -0.723 176.547 177.300 -0.050 0.000 1.195 428 P CA 0.010 62.906 63.100 -0.340 0.000 0.762 428 P CB 0.588 32.200 31.700 -0.146 0.000 0.799 429 Q N 2.262 122.161 119.800 0.166 0.000 2.642 429 Q HA 0.107 4.447 4.340 -0.000 0.000 0.319 429 Q C 0.033 176.104 176.000 0.118 0.000 1.030 429 Q CA -0.153 55.715 55.803 0.108 0.000 0.943 429 Q CB -0.396 28.402 28.738 0.100 0.000 1.323 429 Q HN 0.316 nan 8.270 nan 0.000 0.419 430 V N -1.340 118.654 119.914 0.133 0.000 2.555 430 V HA 0.208 4.328 4.120 -0.000 0.000 0.286 430 V C 1.456 177.564 176.094 0.023 0.000 1.044 430 V CA -0.043 62.302 62.300 0.075 0.000 1.026 430 V CB 0.872 32.760 31.823 0.109 0.000 0.981 430 V HN 0.358 nan 8.190 nan 0.000 0.480 431 T N 1.028 115.584 114.554 0.004 0.000 2.976 431 T HA 0.150 4.500 4.350 -0.000 0.000 0.257 431 T C 0.855 175.544 174.700 -0.018 0.000 1.051 431 T CA 0.716 62.812 62.100 -0.007 0.000 1.141 431 T CB -0.170 68.692 68.868 -0.009 0.000 0.881 431 T HN 1.155 nan 8.240 nan 0.000 0.461 432 S N -0.219 115.463 115.700 -0.029 0.000 2.697 432 S HA 0.522 4.992 4.470 -0.000 0.000 0.289 432 S C 0.211 174.748 174.600 -0.105 0.000 1.149 432 S CA -0.943 57.215 58.200 -0.069 0.000 0.850 432 S CB 1.858 65.016 63.200 -0.070 0.000 1.151 432 S HN 0.006 nan 8.310 nan 0.000 0.491 433 E N 0.027 120.071 120.200 -0.260 0.000 2.482 433 E HA 0.038 4.388 4.350 -0.000 0.000 0.196 433 E C 1.261 177.627 176.600 -0.390 0.000 1.047 433 E CA 0.398 56.568 56.400 -0.383 0.000 0.869 433 E CB 0.235 29.441 29.700 -0.824 0.000 0.836 433 E HN 0.441 nan 8.360 nan 0.000 0.520 434 V N 1.159 120.891 119.914 -0.303 0.000 3.621 434 V HA -0.008 4.112 4.120 -0.000 0.000 0.285 434 V C 0.088 176.175 176.094 -0.012 0.000 1.346 434 V CA 0.042 62.262 62.300 -0.133 0.000 1.104 434 V CB 0.217 32.013 31.823 -0.046 0.000 0.913 434 V HN -0.046 nan 8.190 nan 0.000 0.432 435 D N 1.320 121.730 120.400 0.016 0.000 2.346 435 D HA 0.068 4.708 4.640 -0.000 0.000 0.260 435 D C 0.903 177.279 176.300 0.126 0.000 1.252 435 D CA 0.469 54.493 54.000 0.041 0.000 0.895 435 D CB 1.240 42.049 40.800 0.015 0.000 1.097 435 D HN 0.461 nan 8.370 nan 0.000 0.489 436 T N 0.743 115.364 114.554 0.111 0.000 3.275 436 T HA 0.125 4.475 4.350 -0.000 0.000 0.265 436 T C 1.417 176.197 174.700 0.133 0.000 0.978 436 T CA -0.674 61.566 62.100 0.234 0.000 0.923 436 T CB -0.183 68.762 68.868 0.129 0.000 1.126 436 T HN 0.471 nan 8.240 nan 0.000 0.538 437 R N 0.025 120.471 120.500 -0.089 0.000 2.241 437 R HA -0.038 4.302 4.340 -0.000 0.000 0.224 437 R C 0.564 176.540 176.300 -0.540 0.000 1.101 437 R CA 0.958 56.879 56.100 -0.299 0.000 0.995 437 R CB -0.812 29.227 30.300 -0.435 0.000 0.870 437 R HN 0.530 nan 8.270 nan 0.000 0.463 438 Y N -0.193 119.930 120.300 -0.295 0.000 2.532 438 Y HA 0.313 4.863 4.550 -0.000 0.000 0.283 438 Y C -0.250 174.759 175.900 -1.486 0.000 1.181 438 Y CA -0.891 56.638 58.100 -0.952 0.000 1.256 438 Y CB 0.363 38.539 38.460 -0.473 0.000 1.112 438 Y HN -0.106 nan 8.280 nan 0.000 0.521 439 F N 0.144 119.723 119.950 -0.619 0.000 2.522 439 F HA 0.281 4.808 4.527 -0.000 0.000 0.324 439 F C 0.192 175.932 175.800 -0.100 0.000 1.077 439 F CA -1.612 56.230 58.000 -0.263 0.000 0.944 439 F CB 0.929 39.933 39.000 0.005 0.000 1.175 439 F HN -0.109 nan 8.300 nan 0.000 0.468 440 D N 2.245 122.891 120.400 0.409 0.000 2.455 440 D HA -0.035 4.605 4.640 -0.000 0.000 0.241 440 D C 0.460 176.931 176.300 0.285 0.000 1.138 440 D CA 0.411 54.670 54.000 0.431 0.000 0.877 440 D CB 1.045 42.109 40.800 0.440 0.000 1.187 440 D HN 0.542 nan 8.370 nan 0.000 0.451 441 D N 1.499 122.005 120.400 0.177 0.000 2.263 441 D HA -0.162 4.478 4.640 -0.000 0.000 0.208 441 D C 1.582 177.892 176.300 0.017 0.000 0.971 441 D CA 0.726 54.785 54.000 0.098 0.000 0.867 441 D CB 0.131 40.975 40.800 0.072 0.000 0.929 441 D HN 0.614 nan 8.370 nan 0.000 0.492 442 E N -0.712 119.426 120.200 -0.103 0.000 2.204 442 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 442 E C 1.379 177.763 176.600 -0.360 0.000 0.990 442 E CA 0.828 57.042 56.400 -0.309 0.000 0.821 442 E CB 0.068 29.440 29.700 -0.547 0.000 0.750 442 E HN 0.304 nan 8.360 nan 0.000 0.477 443 F N -0.607 119.408 119.950 0.110 0.000 2.343 443 F HA 0.000 4.527 4.527 -0.000 0.000 0.286 443 F C 2.781 178.622 175.800 0.067 0.000 1.057 443 F CA 0.855 58.912 58.000 0.094 0.000 1.365 443 F CB -0.416 38.660 39.000 0.126 0.000 1.114 443 F HN 0.025 nan 8.300 nan 0.000 0.545 444 T N -1.436 113.272 114.554 0.256 0.000 2.962 444 T HA -0.031 4.319 4.350 -0.000 0.000 0.270 444 T C 1.788 176.545 174.700 0.094 0.000 1.088 444 T CA 0.950 63.136 62.100 0.143 0.000 1.127 444 T CB -0.425 68.518 68.868 0.125 0.000 0.883 444 T HN 0.195 nan 8.240 nan 0.000 0.493 445 A N 0.568 123.437 122.820 0.082 0.000 2.178 445 A HA 0.247 4.567 4.320 -0.000 0.000 0.211 445 A C 1.258 178.872 177.584 0.050 0.000 1.157 445 A CA -0.236 51.833 52.037 0.054 0.000 0.780 445 A CB -0.287 18.735 19.000 0.037 0.000 0.828 445 A HN 0.628 nan 8.150 nan 0.000 0.476 446 Q N 1.425 121.265 119.800 0.067 0.000 2.314 446 Q HA 0.309 4.649 4.340 -0.000 0.000 0.258 446 Q C -0.068 175.969 176.000 0.061 0.000 0.954 446 Q CA -0.162 55.680 55.803 0.064 0.000 0.890 446 Q CB 0.850 29.642 28.738 0.091 0.000 1.210 446 Q HN 0.540 nan 8.270 nan 0.000 0.410 447 S N 2.548 118.277 115.700 0.047 0.000 2.545 447 S HA 0.482 4.952 4.470 -0.000 0.000 0.275 447 S C 0.102 174.727 174.600 0.042 0.000 1.299 447 S CA -0.857 57.369 58.200 0.043 0.000 1.048 447 S CB 0.227 63.446 63.200 0.033 0.000 0.938 447 S HN 0.537 nan 8.310 nan 0.000 0.496 448 I N -0.241 120.355 120.570 0.043 0.000 2.354 448 I HA 0.857 5.027 4.170 -0.000 0.000 0.292 448 I C 0.140 176.265 176.117 0.014 0.000 0.989 448 I CA -0.605 60.715 61.300 0.033 0.000 1.188 448 I CB 0.867 38.897 38.000 0.050 0.000 1.342 448 I HN 0.830 nan 8.210 nan 0.000 0.457 467 R N -0.349 120.188 120.500 0.061 0.000 2.369 467 R HA 0.394 4.734 4.340 -0.000 0.000 0.210 467 R C 1.698 178.029 176.300 0.052 0.000 0.881 467 R CA 1.610 57.736 56.100 0.043 0.000 1.031 467 R CB 0.258 30.571 30.300 0.022 0.000 1.184 467 R HN 1.024 nan 8.270 nan 0.000 0.581 468 T N -0.139 114.473 114.554 0.097 0.000 3.186 468 T HA 0.171 4.521 4.350 -0.000 0.000 0.257 468 T C -0.382 174.437 174.700 0.198 0.000 1.029 468 T CA -0.325 61.847 62.100 0.120 0.000 0.916 468 T CB -0.786 68.158 68.868 0.126 0.000 1.041 468 T HN 0.612 nan 8.240 nan 0.000 0.562 469 H N 0.559 119.671 119.070 0.071 0.000 2.819 469 H HA 0.342 4.898 4.556 -0.000 0.000 0.303 469 H C -0.765 174.611 175.328 0.080 0.000 1.058 469 H CA -0.366 55.738 56.048 0.093 0.000 1.471 469 H CB -0.175 29.624 29.762 0.061 0.000 1.480 469 H HN 0.213 nan 8.280 nan 0.000 0.517 470 F N 7.740 127.423 119.950 -0.445 0.000 2.445 470 F HA 0.217 4.744 4.527 -0.000 0.000 0.359 470 F C -1.538 174.126 175.800 -0.227 0.000 1.101 470 F CA -1.828 55.984 58.000 -0.314 0.000 1.177 470 F CB 0.856 39.578 39.000 -0.464 0.000 1.110 470 F HN 0.570 nan 8.300 nan 0.000 0.522 471 P HA -0.003 nan 4.420 nan 0.000 0.274 471 P C -0.904 176.549 177.300 0.254 0.000 1.246 471 P CA -0.057 63.129 63.100 0.143 0.000 0.795 471 P CB 0.819 32.571 31.700 0.087 0.000 1.006 472 Q N -1.850 118.076 119.800 0.209 0.000 2.481 472 Q HA -0.219 4.120 4.340 -0.000 0.000 0.272 472 Q C -0.379 175.725 176.000 0.174 0.000 1.157 472 Q CA 0.630 56.535 55.803 0.170 0.000 0.935 472 Q CB -1.789 27.009 28.738 0.100 0.000 1.338 472 Q HN 0.443 nan 8.270 nan 0.000 0.494 473 F N -0.074 119.932 119.950 0.094 0.000 2.690 473 F HA 0.247 4.774 4.527 -0.000 0.000 0.332 473 F C 0.593 176.490 175.800 0.161 0.000 1.215 473 F CA 0.288 58.350 58.000 0.104 0.000 1.086 473 F CB 0.643 39.654 39.000 0.019 0.000 1.828 473 F HN 0.050 nan 8.300 nan 0.000 0.519 474 D N 0.126 120.799 120.400 0.455 0.000 2.927 474 D HA -0.268 4.372 4.640 -0.000 0.000 0.236 474 D C -1.520 174.982 176.300 0.338 0.000 1.163 474 D CA 0.665 54.881 54.000 0.359 0.000 0.801 474 D CB -1.235 39.740 40.800 0.291 0.000 0.975 474 D HN 0.367 nan 8.370 nan 0.000 0.413 475 Y N 0.068 120.493 120.300 0.208 0.000 2.509 475 Y HA 0.671 5.221 4.550 -0.000 0.000 0.341 475 Y C -0.603 175.443 175.900 0.244 0.000 1.038 475 Y CA -0.732 57.469 58.100 0.169 0.000 1.089 475 Y CB 1.856 40.378 38.460 0.104 0.000 1.241 475 Y HN 0.005 nan 8.280 nan 0.000 0.468 476 S N 3.164 118.582 115.700 -0.469 0.000 2.668 476 S HA 0.708 5.178 4.470 -0.000 0.000 0.277 476 S C -1.122 173.020 174.600 -0.763 0.000 1.170 476 S CA -0.648 57.378 58.200 -0.289 0.000 0.994 476 S CB 1.249 64.453 63.200 0.006 0.000 1.051 476 S HN 0.941 nan 8.310 nan 0.000 0.484 477 A N 1.941 124.391 122.820 -0.616 0.000 2.425 477 A HA 0.520 4.840 4.320 -0.000 0.000 0.249 477 A C 1.054 178.518 177.584 -0.200 0.000 1.084 477 A CA -0.297 51.495 52.037 -0.409 0.000 0.781 477 A CB 0.165 19.057 19.000 -0.179 0.000 1.019 477 A HN 0.748 nan 8.150 nan 0.000 0.490 478 S N 0.807 116.435 115.700 -0.120 0.000 2.439 478 S HA 0.108 4.578 4.470 -0.000 0.000 0.224 478 S C 1.307 175.890 174.600 -0.028 0.000 1.029 478 S CA 0.963 59.130 58.200 -0.056 0.000 0.946 478 S CB -0.688 62.496 63.200 -0.028 0.000 0.797 478 S HN 1.001 nan 8.310 nan 0.000 0.504 479 I N 0.000 120.558 120.570 -0.019 0.000 2.984 479 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 479 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 479 I CB 0.000 38.000 38.000 0.001 0.000 1.214 479 I HN 0.000 nan 8.210 nan 0.000 0.494