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 1p5q_1_A DATA FIRST_RESID 145 DATA SEQUENCE EEDGGIIRRI QTRGEGYAKP NEGAIVEVAL EGYYKDKLFD QRELRFEIGE DATA SEQUENCE GENLDLPYGL ERAIQRXEKG EHSIVYLKPS YAFGSVGKEK FQIPPNAELK DATA SEQUENCE YELHLKSFEK AKESWEXNSE EKLEQSTIVK ERGTVYFKEG KYKQALLQYK DATA SEQUENCE KIVSWLEYES SFSNEEAQKA QALRLASHLN LAMCHLKLQA FSAAIESCNK DATA SEQUENCE ALELDSNNEK GLSRRGEAHL AVNDFELARA DFQKVLQLYP NNKAAKTQLA DATA SEQUENCE VCQQRIRRQL AREKKLYANM FERLAEEENK AKA 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 145 E HA 0.000 nan 4.350 nan 0.000 0.291 145 E C 0.000 176.615 176.600 0.025 0.000 1.382 145 E CA 0.000 56.407 56.400 0.011 0.000 0.976 145 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 146 E N 1.292 121.481 120.200 -0.018 0.000 2.481 146 E HA 0.106 4.457 4.350 0.001 0.000 0.198 146 E C -0.739 175.836 176.600 -0.042 0.000 1.027 146 E CA 0.404 56.783 56.400 -0.035 0.000 0.900 146 E CB 0.370 29.898 29.700 -0.285 0.000 0.993 146 E HN 0.242 nan 8.360 nan 0.000 0.482 147 D N 0.747 121.136 120.400 -0.018 0.000 2.686 147 D HA -0.180 4.460 4.640 0.001 0.000 0.235 147 D C 0.739 177.030 176.300 -0.015 0.000 1.160 147 D CA 1.336 55.336 54.000 0.001 0.000 0.645 147 D CB -1.381 39.444 40.800 0.042 0.000 1.039 147 D HN 0.514 nan 8.370 nan 0.000 0.423 148 G N -1.557 107.208 108.800 -0.058 0.000 2.160 148 G HA2 -0.241 3.719 3.960 0.001 0.000 0.251 148 G HA3 -0.241 3.719 3.960 0.001 0.000 0.251 148 G C 1.262 176.119 174.900 -0.072 0.000 1.008 148 G CA 0.683 45.753 45.100 -0.050 0.000 0.724 148 G HN 0.961 nan 8.290 nan 0.000 0.514 149 G N -0.235 108.441 108.800 -0.207 0.000 2.403 149 G HA2 0.249 4.209 3.960 0.001 0.000 0.216 149 G HA3 0.249 4.209 3.960 0.001 0.000 0.216 149 G C 0.837 175.587 174.900 -0.250 0.000 1.154 149 G CA 0.870 45.805 45.100 -0.275 0.000 0.784 149 G HN 0.770 nan 8.290 nan 0.000 0.538 150 I N 2.079 122.447 120.570 -0.337 0.000 2.388 150 I HA 0.316 4.487 4.170 0.001 0.000 0.281 150 I C -0.955 175.117 176.117 -0.076 0.000 1.046 150 I CA -0.669 60.520 61.300 -0.185 0.000 1.187 150 I CB 1.596 39.435 38.000 -0.268 0.000 1.351 150 I HN -0.121 nan 8.210 nan 0.000 0.472 151 I N 7.037 127.632 120.570 0.042 0.000 2.312 151 I HA 0.345 4.516 4.170 0.001 0.000 0.290 151 I C 0.268 176.435 176.117 0.084 0.000 1.008 151 I CA -0.360 61.008 61.300 0.114 0.000 1.226 151 I CB 1.364 39.517 38.000 0.256 0.000 1.371 151 I HN 0.666 nan 8.210 nan 0.000 0.468 152 R N 6.049 126.557 120.500 0.013 0.000 2.476 152 R HA 0.639 4.980 4.340 0.001 0.000 0.305 152 R C -0.888 175.389 176.300 -0.037 0.000 0.965 152 R CA -0.929 55.131 56.100 -0.067 0.000 0.867 152 R CB 2.022 32.279 30.300 -0.072 0.000 1.176 152 R HN 0.294 nan 8.270 nan 0.000 0.447 153 R N 3.096 123.550 120.500 -0.078 0.000 2.255 153 R HA 0.268 4.609 4.340 0.001 0.000 0.326 153 R C -0.270 176.016 176.300 -0.023 0.000 0.986 153 R CA -1.144 54.947 56.100 -0.015 0.000 0.847 153 R CB 1.265 31.582 30.300 0.027 0.000 1.111 153 R HN 0.717 nan 8.270 nan 0.000 0.452 154 I N 3.360 123.931 120.570 0.001 0.000 2.396 154 I HA 0.019 4.189 4.170 0.001 0.000 0.289 154 I C 0.920 177.050 176.117 0.022 0.000 1.056 154 I CA 0.377 61.685 61.300 0.013 0.000 1.365 154 I CB 1.020 39.031 38.000 0.019 0.000 1.407 154 I HN 0.371 nan 8.210 nan 0.000 0.509 155 Q N 4.497 124.319 119.800 0.036 0.000 2.134 155 Q HA 0.168 4.508 4.340 0.001 0.000 0.195 155 Q C -0.004 176.004 176.000 0.013 0.000 0.958 155 Q CA 1.093 56.913 55.803 0.028 0.000 0.840 155 Q CB -0.125 28.639 28.738 0.043 0.000 0.918 155 Q HN 0.763 nan 8.270 nan 0.000 0.467 156 T N 1.302 115.881 114.554 0.041 0.000 3.078 156 T HA 0.309 4.659 4.350 0.001 0.000 0.328 156 T C -0.248 174.489 174.700 0.061 0.000 0.987 156 T CA -0.644 61.465 62.100 0.015 0.000 1.049 156 T CB 2.061 70.892 68.868 -0.062 0.000 1.011 156 T HN 0.110 nan 8.240 nan 0.000 0.463 157 R N 1.783 122.309 120.500 0.042 0.000 2.802 157 R HA 0.292 4.633 4.340 0.001 0.000 0.264 157 R C 0.355 176.698 176.300 0.072 0.000 0.996 157 R CA 0.452 56.583 56.100 0.052 0.000 1.123 157 R CB 0.140 30.462 30.300 0.036 0.000 0.996 157 R HN 0.727 nan 8.270 nan 0.000 0.444 158 G N 2.582 111.431 108.800 0.082 0.000 2.502 158 G HA2 0.183 4.143 3.960 0.001 0.000 0.311 158 G HA3 0.183 4.143 3.960 0.001 0.000 0.311 158 G C -0.984 173.969 174.900 0.089 0.000 1.270 158 G CA -0.720 44.440 45.100 0.101 0.000 0.948 158 G HN 0.728 nan 8.290 nan 0.000 0.487 159 E N 1.651 121.893 120.200 0.070 0.000 2.415 159 E HA 0.473 4.823 4.350 0.001 0.000 0.260 159 E C 0.331 176.973 176.600 0.070 0.000 1.016 159 E CA -0.156 56.272 56.400 0.046 0.000 0.924 159 E CB 0.814 30.527 29.700 0.021 0.000 0.961 159 E HN 0.940 nan 8.360 nan 0.000 0.459 160 G N 2.818 111.663 108.800 0.075 0.000 2.306 160 G HA2 -0.088 3.873 3.960 0.001 0.000 0.340 160 G HA3 -0.088 3.873 3.960 0.001 0.000 0.340 160 G C -0.263 174.817 174.900 0.300 0.000 1.630 160 G CA -0.402 44.801 45.100 0.173 0.000 0.937 160 G HN 0.666 nan 8.290 nan 0.000 0.693 161 Y N 0.057 120.393 120.300 0.060 0.000 2.314 161 Y HA 0.534 5.085 4.550 0.001 0.000 0.294 161 Y C 1.830 177.789 175.900 0.099 0.000 1.119 161 Y CA 0.073 58.210 58.100 0.063 0.000 1.179 161 Y CB -0.288 38.200 38.460 0.047 0.000 1.025 161 Y HN 0.968 nan 8.280 nan 0.000 0.541 162 A N 2.225 125.196 122.820 0.252 0.000 2.520 162 A HA 0.285 4.606 4.320 0.001 0.000 0.235 162 A C -0.171 177.616 177.584 0.339 0.000 1.065 162 A CA 0.078 52.209 52.037 0.156 0.000 0.764 162 A CB 0.140 19.230 19.000 0.151 0.000 1.002 162 A HN 0.549 nan 8.150 nan 0.000 0.502 163 K N 1.880 122.374 120.400 0.156 0.000 2.508 163 K HA 0.497 4.818 4.320 0.001 0.000 0.260 163 K C -3.034 173.236 176.600 -0.549 0.000 0.949 163 K CA -1.779 54.382 56.287 -0.211 0.000 0.834 163 K CB 2.266 34.695 32.500 -0.118 0.000 1.365 163 K HN 0.370 nan 8.250 nan 0.000 0.437 164 P HA 0.103 nan 4.420 nan 0.000 0.274 164 P C -1.274 175.843 177.300 -0.305 0.000 1.231 164 P CA -0.439 62.199 63.100 -0.770 0.000 0.790 164 P CB 0.543 31.760 31.700 -0.805 0.000 0.951 165 N N -0.367 118.237 118.700 -0.160 0.000 2.469 165 N HA 0.213 4.953 4.740 0.001 0.000 0.286 165 N C -0.602 174.882 175.510 -0.044 0.000 1.275 165 N CA -0.903 52.105 53.050 -0.069 0.000 0.790 165 N CB 0.858 39.339 38.487 -0.010 0.000 1.446 165 N HN 0.315 nan 8.380 nan 0.000 0.501 166 E N -0.989 119.209 120.200 -0.003 0.000 2.481 166 E HA 0.211 4.562 4.350 0.001 0.000 0.263 166 E C 0.770 177.392 176.600 0.036 0.000 0.992 166 E CA 1.419 57.831 56.400 0.020 0.000 0.938 166 E CB -0.083 29.647 29.700 0.050 0.000 0.933 166 E HN 0.848 nan 8.360 nan 0.000 0.453 167 G N 2.377 111.197 108.800 0.034 0.000 2.225 167 G HA2 -0.324 3.636 3.960 0.001 0.000 0.254 167 G HA3 -0.324 3.636 3.960 0.001 0.000 0.254 167 G C 0.271 175.189 174.900 0.029 0.000 0.988 167 G CA 0.096 45.230 45.100 0.056 0.000 0.625 167 G HN 0.861 nan 8.290 nan 0.000 0.527 168 A N 1.397 124.212 122.820 -0.010 0.000 2.477 168 A HA 0.574 4.894 4.320 0.001 0.000 0.246 168 A C 0.751 178.297 177.584 -0.063 0.000 1.078 168 A CA 0.029 52.059 52.037 -0.011 0.000 0.770 168 A CB 0.174 19.156 19.000 -0.030 0.000 1.011 168 A HN 0.614 nan 8.150 nan 0.000 0.494 169 I N 3.542 124.098 120.570 -0.023 0.000 2.441 169 I HA 0.298 4.468 4.170 0.001 0.000 0.287 169 I C 0.396 176.460 176.117 -0.088 0.000 1.049 169 I CA 0.281 61.541 61.300 -0.067 0.000 1.381 169 I CB 0.623 38.614 38.000 -0.015 0.000 1.409 169 I HN 0.537 nan 8.210 nan 0.000 0.523 170 V N 3.869 123.635 119.914 -0.246 0.000 3.040 170 V HA 0.627 4.748 4.120 0.001 0.000 0.312 170 V C -0.509 175.490 176.094 -0.158 0.000 1.115 170 V CA -0.782 61.392 62.300 -0.209 0.000 0.998 170 V CB 2.809 34.400 31.823 -0.387 0.000 1.042 170 V HN 0.626 nan 8.190 nan 0.000 0.433 171 E N 1.931 122.092 120.200 -0.065 0.000 2.145 171 E HA 0.664 5.015 4.350 0.001 0.000 0.262 171 E C -1.112 175.456 176.600 -0.054 0.000 0.883 171 E CA -0.188 56.193 56.400 -0.033 0.000 0.748 171 E CB 1.952 31.629 29.700 -0.038 0.000 1.140 171 E HN 0.699 nan 8.360 nan 0.000 0.417 172 V N 0.450 120.366 119.914 0.004 0.000 3.074 172 V HA 0.812 4.933 4.120 0.001 0.000 0.314 172 V C -0.441 175.629 176.094 -0.040 0.000 1.117 172 V CA -1.150 61.134 62.300 -0.026 0.000 1.014 172 V CB 2.127 34.013 31.823 0.105 0.000 1.057 172 V HN 0.664 nan 8.190 nan 0.000 0.438 173 A N 3.131 125.899 122.820 -0.086 0.000 2.466 173 A HA 0.830 5.151 4.320 0.001 0.000 0.291 173 A C -0.941 176.652 177.584 0.016 0.000 1.234 173 A CA -0.348 51.670 52.037 -0.031 0.000 0.752 173 A CB 0.578 19.555 19.000 -0.040 0.000 1.153 173 A HN 1.069 nan 8.150 nan 0.000 0.458 174 L N -0.802 120.436 121.223 0.023 0.000 2.322 174 L HA 1.015 5.355 4.340 0.001 0.000 0.269 174 L C -0.331 176.542 176.870 0.006 0.000 1.012 174 L CA -0.617 54.247 54.840 0.039 0.000 0.815 174 L CB 1.357 43.436 42.059 0.033 0.000 1.295 174 L HN 0.461 nan 8.230 nan 0.000 0.438 175 E N 0.102 120.305 120.200 0.004 0.000 2.274 175 E HA 0.657 5.008 4.350 0.001 0.000 0.269 175 E C -0.959 175.317 176.600 -0.540 0.000 0.891 175 E CA -0.540 55.694 56.400 -0.277 0.000 0.784 175 E CB 2.145 31.739 29.700 -0.176 0.000 1.225 175 E HN 1.029 nan 8.360 nan 0.000 0.412 176 G N 2.551 110.670 108.800 -1.135 0.000 2.478 176 G HA2 0.528 4.489 3.960 0.001 0.000 0.317 176 G HA3 0.528 4.489 3.960 0.001 0.000 0.317 176 G C -1.379 172.241 174.900 -2.134 0.000 1.259 176 G CA -0.280 43.636 45.100 -1.973 0.000 0.933 176 G HN 0.342 nan 8.290 nan 0.000 0.478 177 Y N 1.026 120.772 120.300 -0.923 0.000 2.376 177 Y HA 0.406 4.957 4.550 0.001 0.000 0.340 177 Y C -0.894 175.137 175.900 0.218 0.000 0.965 177 Y CA -1.074 56.843 58.100 -0.306 0.000 1.078 177 Y CB 2.556 40.927 38.460 -0.148 0.000 1.193 177 Y HN 0.546 nan 8.280 nan 0.000 0.452 178 Y N 4.476 125.059 120.300 0.471 0.000 2.478 178 Y HA 0.368 4.918 4.550 0.001 0.000 0.329 178 Y C -0.289 175.746 175.900 0.225 0.000 0.967 178 Y CA -1.943 56.374 58.100 0.361 0.000 1.255 178 Y CB 0.303 38.935 38.460 0.287 0.000 1.103 178 Y HN 0.721 nan 8.280 nan 0.000 0.497 179 K N 5.887 126.200 120.400 -0.145 0.000 3.585 179 K HA -0.243 4.078 4.320 0.001 0.000 0.275 179 K C -0.197 176.365 176.600 -0.063 0.000 1.026 179 K CA 0.996 57.154 56.287 -0.216 0.000 0.800 179 K CB -0.869 31.354 32.500 -0.461 0.000 1.401 179 K HN 0.950 nan 8.250 nan 0.000 0.453 180 D N -1.438 118.962 120.400 -0.001 0.000 3.041 180 D HA -0.227 4.413 4.640 0.001 0.000 0.214 180 D C 0.287 176.596 176.300 0.014 0.000 1.153 180 D CA 1.717 55.669 54.000 -0.080 0.000 0.972 180 D CB -0.183 40.538 40.800 -0.133 0.000 1.126 180 D HN 0.583 nan 8.370 nan 0.000 0.400 181 K N 0.756 121.244 120.400 0.147 0.000 2.227 181 K HA 0.346 4.666 4.320 0.001 0.000 0.280 181 K C 0.108 176.918 176.600 0.351 0.000 1.041 181 K CA -0.657 55.753 56.287 0.206 0.000 0.905 181 K CB 0.931 33.518 32.500 0.145 0.000 1.068 181 K HN 0.012 nan 8.250 nan 0.000 0.470 182 L N 5.543 126.968 121.223 0.336 0.000 2.490 182 L HA 0.078 4.419 4.340 0.001 0.000 0.274 182 L C 0.064 176.869 176.870 -0.108 0.000 1.201 182 L CA 0.607 55.399 54.840 -0.081 0.000 0.869 182 L CB 0.217 42.223 42.059 -0.088 0.000 1.123 182 L HN 0.842 nan 8.230 nan 0.000 0.484 183 F N 0.434 120.196 119.950 -0.313 0.000 2.925 183 F HA 0.532 5.060 4.527 0.001 0.000 0.355 183 F C -0.620 174.738 175.800 -0.738 0.000 1.073 183 F CA -0.795 56.989 58.000 -0.360 0.000 1.127 183 F CB -0.017 38.841 39.000 -0.236 0.000 1.123 183 F HN 0.391 nan 8.300 nan 0.000 0.551 184 D N 1.242 121.079 120.400 -0.937 0.000 2.977 184 D HA 0.340 4.981 4.640 0.001 0.000 0.220 184 D C -1.784 174.213 176.300 -0.504 0.000 1.267 184 D CA 0.212 53.787 54.000 -0.709 0.000 0.884 184 D CB 2.047 42.479 40.800 -0.613 0.000 1.667 184 D HN 0.347 nan 8.370 nan 0.000 0.536 185 Q N 3.637 123.285 119.800 -0.253 0.000 2.443 185 Q HA 0.392 4.733 4.340 0.001 0.000 0.241 185 Q C -1.622 174.341 176.000 -0.062 0.000 0.880 185 Q CA -0.651 55.052 55.803 -0.167 0.000 0.974 185 Q CB 1.317 29.941 28.738 -0.191 0.000 1.482 185 Q HN 0.660 nan 8.270 nan 0.000 0.448 186 R N 1.745 122.231 120.500 -0.022 0.000 2.765 186 R HA 0.378 4.719 4.340 0.001 0.000 0.277 186 R C -1.541 174.772 176.300 0.021 0.000 1.028 186 R CA -0.987 55.118 56.100 0.008 0.000 0.860 186 R CB 1.015 31.329 30.300 0.023 0.000 1.270 186 R HN 0.471 nan 8.270 nan 0.000 0.484 187 E N 2.372 122.589 120.200 0.028 0.000 2.134 187 E HA 0.496 4.846 4.350 0.001 0.000 0.278 187 E C -0.540 176.092 176.600 0.054 0.000 0.959 187 E CA -0.807 55.611 56.400 0.031 0.000 0.783 187 E CB 1.693 31.406 29.700 0.021 0.000 1.095 187 E HN 0.436 nan 8.360 nan 0.000 0.399 188 L N -0.033 121.246 121.223 0.093 0.000 2.424 188 L HA 0.664 5.005 4.340 0.001 0.000 0.258 188 L C -0.622 176.378 176.870 0.217 0.000 0.995 188 L CA -1.238 53.689 54.840 0.145 0.000 0.821 188 L CB 2.126 44.269 42.059 0.139 0.000 1.383 188 L HN 0.294 nan 8.230 nan 0.000 0.410 189 R N 2.035 122.649 120.500 0.190 0.000 2.288 189 R HA 0.669 5.009 4.340 0.001 0.000 0.326 189 R C -1.693 174.758 176.300 0.251 0.000 0.959 189 R CA -0.376 55.809 56.100 0.142 0.000 0.834 189 R CB 0.982 31.324 30.300 0.071 0.000 1.157 189 R HN 0.763 nan 8.270 nan 0.000 0.470 190 F N 0.073 120.042 119.950 0.032 0.000 2.692 190 F HA 0.497 5.025 4.527 0.001 0.000 0.320 190 F C -1.152 174.676 175.800 0.047 0.000 1.123 190 F CA -1.247 56.781 58.000 0.047 0.000 0.961 190 F CB 1.315 40.336 39.000 0.035 0.000 1.383 190 F HN 0.323 nan 8.300 nan 0.000 0.483 191 E N 2.121 122.415 120.200 0.158 0.000 2.134 191 E HA 0.311 4.662 4.350 0.001 0.000 0.278 191 E C -0.685 175.939 176.600 0.041 0.000 0.959 191 E CA -0.900 55.508 56.400 0.013 0.000 0.783 191 E CB 1.031 30.793 29.700 0.104 0.000 1.095 191 E HN 0.586 nan 8.360 nan 0.000 0.399 192 I N 4.403 124.903 120.570 -0.117 0.000 2.742 192 I HA 0.009 4.179 4.170 0.001 0.000 0.287 192 I C 1.390 177.553 176.117 0.077 0.000 1.186 192 I CA 1.667 62.961 61.300 -0.010 0.000 1.417 192 I CB 0.031 37.984 38.000 -0.078 0.000 1.377 192 I HN 0.999 nan 8.210 nan 0.000 0.556 193 G N 5.454 114.338 108.800 0.141 0.000 2.205 193 G HA2 -0.179 3.782 3.960 0.001 0.000 0.180 193 G HA3 -0.179 3.782 3.960 0.001 0.000 0.180 193 G C 0.508 175.465 174.900 0.094 0.000 1.004 193 G CA 0.222 45.385 45.100 0.104 0.000 0.670 193 G HN 0.678 nan 8.290 nan 0.000 0.496 194 E N 0.199 120.485 120.200 0.144 0.000 2.562 194 E HA 0.346 4.696 4.350 0.001 0.000 0.214 194 E C 2.104 178.733 176.600 0.049 0.000 0.979 194 E CA 0.752 57.193 56.400 0.068 0.000 1.002 194 E CB -0.071 29.650 29.700 0.035 0.000 1.048 194 E HN 0.473 nan 8.360 nan 0.000 0.488 195 G N 2.386 111.239 108.800 0.089 0.000 2.550 195 G HA2 -0.337 3.624 3.960 0.001 0.000 0.222 195 G HA3 -0.337 3.624 3.960 0.001 0.000 0.222 195 G C 1.416 176.293 174.900 -0.039 0.000 1.113 195 G CA 1.177 46.229 45.100 -0.081 0.000 0.748 195 G HN 0.210 nan 8.290 nan 0.000 0.585 196 E N 1.253 121.464 120.200 0.018 0.000 2.209 196 E HA -0.093 4.257 4.350 0.001 0.000 0.196 196 E C 1.660 178.255 176.600 -0.008 0.000 0.993 196 E CA 0.733 57.151 56.400 0.030 0.000 0.819 196 E CB -0.328 29.380 29.700 0.015 0.000 0.745 196 E HN 0.492 nan 8.360 nan 0.000 0.477 197 N N 0.250 118.924 118.700 -0.043 0.000 2.322 197 N HA 0.004 4.744 4.740 0.001 0.000 0.194 197 N C 0.385 175.852 175.510 -0.071 0.000 1.126 197 N CA 0.215 53.224 53.050 -0.070 0.000 0.845 197 N CB 0.571 38.996 38.487 -0.103 0.000 0.976 197 N HN 0.066 nan 8.380 nan 0.000 0.475 198 L N 0.431 121.614 121.223 -0.068 0.000 3.298 198 L HA 0.211 4.551 4.340 0.001 0.000 0.296 198 L C -0.241 176.626 176.870 -0.004 0.000 1.237 198 L CA -0.065 54.733 54.840 -0.072 0.000 1.038 198 L CB -0.130 41.826 42.059 -0.173 0.000 1.423 198 L HN -0.091 nan 8.230 nan 0.000 0.605 199 D N 0.614 121.032 120.400 0.031 0.000 2.746 199 D HA -0.193 4.447 4.640 0.001 0.000 0.236 199 D C -0.093 176.450 176.300 0.406 0.000 1.129 199 D CA 0.729 54.825 54.000 0.160 0.000 0.691 199 D CB -1.013 39.803 40.800 0.026 0.000 1.077 199 D HN 0.224 nan 8.370 nan 0.000 0.432 200 L N -0.247 121.105 121.223 0.215 0.000 2.329 200 L HA 0.464 4.805 4.340 0.001 0.000 0.279 200 L C -2.070 174.851 176.870 0.084 0.000 1.014 200 L CA -1.843 53.061 54.840 0.106 0.000 0.814 200 L CB 1.686 43.645 42.059 -0.165 0.000 1.257 200 L HN -0.322 nan 8.230 nan 0.000 0.424 201 P HA 0.008 nan 4.420 nan 0.000 0.272 201 P C -0.142 177.185 177.300 0.046 0.000 1.223 201 P CA -0.100 62.852 63.100 -0.246 0.000 0.784 201 P CB 0.320 31.784 31.700 -0.394 0.000 0.923 202 Y N -0.114 120.149 120.300 -0.061 0.000 2.544 202 Y HA 0.166 4.716 4.550 0.001 0.000 0.286 202 Y C 1.865 177.783 175.900 0.029 0.000 1.141 202 Y CA 0.570 58.669 58.100 -0.002 0.000 1.299 202 Y CB -0.736 37.738 38.460 0.024 0.000 1.030 202 Y HN 0.347 nan 8.280 nan 0.000 0.543 203 G N 1.561 110.282 108.800 -0.132 0.000 2.448 203 G HA2 -0.212 3.748 3.960 0.001 0.000 0.218 203 G HA3 -0.212 3.748 3.960 0.001 0.000 0.218 203 G C 1.332 176.133 174.900 -0.164 0.000 1.135 203 G CA 0.893 45.845 45.100 -0.246 0.000 0.784 203 G HN 0.440 nan 8.290 nan 0.000 0.543 204 L N 0.679 121.824 121.223 -0.131 0.000 2.072 204 L HA 0.141 4.482 4.340 0.001 0.000 0.205 204 L C 2.392 179.197 176.870 -0.108 0.000 1.079 204 L CA 1.871 56.600 54.840 -0.185 0.000 0.752 204 L CB -0.807 41.036 42.059 -0.360 0.000 0.906 204 L HN 0.310 nan 8.230 nan 0.000 0.436 205 E N -0.897 119.282 120.200 -0.035 0.000 2.150 205 E HA -0.218 4.133 4.350 0.001 0.000 0.193 205 E C 2.239 178.816 176.600 -0.038 0.000 0.985 205 E CA 0.701 57.126 56.400 0.042 0.000 0.814 205 E CB 0.035 29.813 29.700 0.131 0.000 0.752 205 E HN 0.293 nan 8.360 nan 0.000 0.466 206 R N 0.726 121.163 120.500 -0.104 0.000 2.073 206 R HA -0.074 4.266 4.340 0.001 0.000 0.234 206 R C 2.097 178.322 176.300 -0.124 0.000 1.134 206 R CA 1.472 57.490 56.100 -0.137 0.000 0.952 206 R CB -0.424 29.733 30.300 -0.239 0.000 0.850 206 R HN 0.145 nan 8.270 nan 0.000 0.433 207 A N -0.004 122.738 122.820 -0.129 0.000 1.972 207 A HA -0.125 4.196 4.320 0.001 0.000 0.219 207 A C 2.140 179.660 177.584 -0.107 0.000 1.169 207 A CA 1.354 53.322 52.037 -0.115 0.000 0.635 207 A CB -0.547 18.387 19.000 -0.111 0.000 0.810 207 A HN 0.348 nan 8.150 nan 0.000 0.446 208 I N -0.765 119.743 120.570 -0.103 0.000 2.493 208 I HA -0.236 3.935 4.170 0.001 0.000 0.254 208 I C 2.258 178.270 176.117 -0.175 0.000 1.160 208 I CA 1.045 62.272 61.300 -0.121 0.000 1.445 208 I CB -0.119 37.828 38.000 -0.089 0.000 1.086 208 I HN 0.365 nan 8.210 nan 0.000 0.433 209 Q N 0.360 120.067 119.800 -0.154 0.000 2.515 209 Q HA 0.021 4.361 4.340 0.001 0.000 0.212 209 Q C 0.202 176.111 176.000 -0.152 0.000 0.970 209 Q CA 0.499 56.199 55.803 -0.172 0.000 0.941 209 Q CB 0.176 28.842 28.738 -0.120 0.000 0.998 209 Q HN 0.453 nan 8.270 nan 0.000 0.518 213 K N 0.438 121.032 120.400 0.323 0.000 2.543 213 K HA -0.024 4.297 4.320 0.001 0.000 0.279 213 K C 0.991 177.697 176.600 0.178 0.000 1.001 213 K CA 1.876 58.303 56.287 0.233 0.000 1.088 213 K CB -0.070 32.507 32.500 0.128 0.000 0.863 213 K HN 0.768 nan 8.250 nan 0.000 0.488 214 G N 2.600 111.515 108.800 0.191 0.000 2.257 214 G HA2 -0.386 3.575 3.960 0.001 0.000 0.267 214 G HA3 -0.386 3.575 3.960 0.001 0.000 0.267 214 G C 0.128 175.199 174.900 0.285 0.000 0.984 214 G CA 0.797 46.056 45.100 0.266 0.000 0.626 214 G HN 0.802 nan 8.290 nan 0.000 0.540 215 E N 0.504 120.828 120.200 0.208 0.000 2.436 215 E HA 0.314 4.664 4.350 0.001 0.000 0.262 215 E C -0.342 176.342 176.600 0.140 0.000 1.063 215 E CA -0.162 56.343 56.400 0.176 0.000 0.944 215 E CB 0.145 29.911 29.700 0.110 0.000 0.950 215 E HN 0.530 nan 8.360 nan 0.000 0.444 216 H N 1.287 120.377 119.070 0.032 0.000 2.658 216 H HA 0.434 4.991 4.556 0.001 0.000 0.337 216 H C -1.067 174.265 175.328 0.007 0.000 1.009 216 H CA -0.419 55.633 56.048 0.008 0.000 1.231 216 H CB 1.917 31.629 29.762 -0.083 0.000 1.508 216 H HN 0.297 nan 8.280 nan 0.000 0.517 217 S N 2.197 117.943 115.700 0.077 0.000 2.651 217 S HA 0.568 5.038 4.470 0.001 0.000 0.279 217 S C -0.769 173.823 174.600 -0.013 0.000 1.148 217 S CA -0.742 57.471 58.200 0.022 0.000 0.837 217 S CB 1.628 64.822 63.200 -0.009 0.000 1.138 217 S HN 0.414 nan 8.310 nan 0.000 0.478 218 I N 1.901 122.418 120.570 -0.088 0.000 2.433 218 I HA 0.505 4.675 4.170 0.001 0.000 0.292 218 I C -1.193 174.721 176.117 -0.339 0.000 1.001 218 I CA -0.725 60.459 61.300 -0.194 0.000 1.119 218 I CB 1.814 39.658 38.000 -0.261 0.000 1.289 218 I HN 0.243 nan 8.210 nan 0.000 0.438 219 V N 7.034 126.779 119.914 -0.282 0.000 2.444 219 V HA 0.351 4.471 4.120 0.001 0.000 0.294 219 V C -0.935 175.055 176.094 -0.174 0.000 1.022 219 V CA -0.632 61.532 62.300 -0.226 0.000 0.850 219 V CB 1.507 33.291 31.823 -0.067 0.000 0.992 219 V HN 0.443 nan 8.190 nan 0.000 0.426 220 Y N 5.412 125.762 120.300 0.083 0.000 2.335 220 Y HA 0.660 5.211 4.550 0.001 0.000 0.339 220 Y C -0.045 175.902 175.900 0.078 0.000 0.987 220 Y CA -0.792 57.362 58.100 0.091 0.000 1.140 220 Y CB 1.420 39.916 38.460 0.059 0.000 1.173 220 Y HN 0.441 nan 8.280 nan 0.000 0.486 221 L N 4.991 126.384 121.223 0.283 0.000 2.349 221 L HA 0.470 4.811 4.340 0.001 0.000 0.278 221 L C -0.305 176.700 176.870 0.226 0.000 0.996 221 L CA -1.219 53.749 54.840 0.213 0.000 0.825 221 L CB 1.023 43.206 42.059 0.207 0.000 1.243 221 L HN 0.457 nan 8.230 nan 0.000 0.412 222 K N 2.921 123.454 120.400 0.222 0.000 2.187 222 K HA 0.195 4.516 4.320 0.001 0.000 0.247 222 K C -1.563 175.168 176.600 0.219 0.000 1.019 222 K CA -2.165 54.251 56.287 0.215 0.000 0.893 222 K CB 0.449 33.086 32.500 0.227 0.000 1.025 222 K HN 0.141 nan 8.250 nan 0.000 0.500 223 P HA -0.097 nan 4.420 nan 0.000 0.218 223 P C 0.831 178.197 177.300 0.109 0.000 1.148 223 P CA 1.325 64.504 63.100 0.132 0.000 0.822 223 P CB 0.277 32.039 31.700 0.104 0.000 0.784 224 S N -1.527 114.237 115.700 0.106 0.000 2.359 224 S HA -0.183 4.288 4.470 0.001 0.000 0.224 224 S C 1.350 175.879 174.600 -0.118 0.000 1.035 224 S CA 1.438 59.610 58.200 -0.046 0.000 1.018 224 S CB -1.227 61.897 63.200 -0.127 0.000 0.876 224 S HN 0.268 nan 8.310 nan 0.000 0.448 225 Y N 1.224 121.626 120.300 0.170 0.000 2.461 225 Y HA 0.534 5.084 4.550 0.001 0.000 0.277 225 Y C 1.274 177.272 175.900 0.163 0.000 1.182 225 Y CA -0.171 58.071 58.100 0.237 0.000 1.276 225 Y CB -0.480 38.000 38.460 0.033 0.000 1.087 225 Y HN 0.264 nan 8.280 nan 0.000 0.519 226 A N -0.556 122.368 122.820 0.174 0.000 3.778 226 A HA 0.411 4.731 4.320 0.001 0.000 0.156 226 A C 0.306 177.840 177.584 -0.084 0.000 1.681 226 A CA -0.394 51.636 52.037 -0.012 0.000 1.240 226 A CB -0.476 18.549 19.000 0.043 0.000 1.750 226 A HN 0.220 nan 8.150 nan 0.000 0.675 227 F N 1.093 121.094 119.950 0.085 0.000 2.663 227 F HA 0.315 4.842 4.527 0.001 0.000 0.299 227 F C 1.925 177.709 175.800 -0.027 0.000 1.143 227 F CA 0.285 58.291 58.000 0.009 0.000 1.387 227 F CB -0.558 38.417 39.000 -0.041 0.000 1.019 227 F HN 0.763 nan 8.300 nan 0.000 0.523 228 G N 1.471 110.344 108.800 0.122 0.000 2.572 228 G HA2 -0.476 3.484 3.960 0.001 0.000 0.547 228 G HA3 -0.476 3.484 3.960 0.001 0.000 0.547 228 G C 1.436 176.359 174.900 0.038 0.000 1.354 228 G CA 1.125 46.259 45.100 0.056 0.000 0.935 228 G HN 0.450 nan 8.290 nan 0.000 0.528 229 S N -1.015 114.690 115.700 0.009 0.000 2.440 229 S HA -0.056 4.415 4.470 0.001 0.000 0.240 229 S C 2.086 176.677 174.600 -0.016 0.000 1.014 229 S CA 2.120 60.317 58.200 -0.004 0.000 0.980 229 S CB -0.161 63.031 63.200 -0.014 0.000 0.775 229 S HN 0.849 nan 8.310 nan 0.000 0.499 230 V N 0.963 120.866 119.914 -0.017 0.000 2.795 230 V HA 0.383 4.503 4.120 0.001 0.000 0.243 230 V C 1.654 177.703 176.094 -0.076 0.000 1.069 230 V CA 0.650 62.921 62.300 -0.048 0.000 1.089 230 V CB -1.350 30.436 31.823 -0.061 0.000 0.756 230 V HN 0.854 nan 8.190 nan 0.000 0.471 231 G N 0.899 109.673 108.800 -0.043 0.000 2.693 231 G HA2 -0.194 3.767 3.960 0.001 0.000 0.226 231 G HA3 -0.194 3.767 3.960 0.001 0.000 0.226 231 G C -0.518 174.193 174.900 -0.315 0.000 1.354 231 G CA 0.110 45.147 45.100 -0.104 0.000 0.873 231 G HN 0.482 nan 8.290 nan 0.000 0.562 232 K N 0.257 120.352 120.400 -0.508 0.000 2.579 232 K HA 0.579 4.900 4.320 0.001 0.000 0.250 232 K C 0.819 177.143 176.600 -0.460 0.000 0.952 232 K CA 0.234 56.086 56.287 -0.725 0.000 0.857 232 K CB 1.552 33.253 32.500 -1.333 0.000 1.123 232 K HN 0.746 nan 8.250 nan 0.000 0.433 233 E N 4.634 124.624 120.200 -0.351 0.000 2.152 233 E HA -0.189 4.162 4.350 0.001 0.000 0.192 233 E C 1.015 177.488 176.600 -0.212 0.000 0.983 233 E CA 1.551 57.813 56.400 -0.230 0.000 0.818 233 E CB -0.136 29.462 29.700 -0.169 0.000 0.758 233 E HN 0.605 nan 8.360 nan 0.000 0.467 234 K N -0.281 119.927 120.400 -0.320 0.000 2.442 234 K HA -0.092 4.229 4.320 0.001 0.000 0.198 234 K C 0.133 176.700 176.600 -0.056 0.000 1.044 234 K CA 0.834 56.969 56.287 -0.253 0.000 0.948 234 K CB -0.147 32.113 32.500 -0.400 0.000 0.762 234 K HN 0.152 nan 8.250 nan 0.000 0.472 235 F N 1.135 120.976 119.950 -0.180 0.000 2.735 235 F HA 0.288 4.815 4.527 0.001 0.000 0.304 235 F C 0.044 175.737 175.800 -0.179 0.000 1.119 235 F CA -1.000 56.905 58.000 -0.158 0.000 1.280 235 F CB 0.043 38.849 39.000 -0.323 0.000 0.994 235 F HN 0.017 nan 8.300 nan 0.000 0.520 236 Q N -0.090 119.723 119.800 0.022 0.000 2.377 236 Q HA -0.247 4.094 4.340 0.001 0.000 0.234 236 Q C -0.044 175.902 176.000 -0.089 0.000 0.847 236 Q CA 0.874 56.671 55.803 -0.009 0.000 1.280 236 Q CB -1.409 27.369 28.738 0.067 0.000 1.717 236 Q HN 0.430 nan 8.270 nan 0.000 0.579 237 I N 2.139 122.576 120.570 -0.221 0.000 2.416 237 I HA 0.213 4.383 4.170 0.001 0.000 0.288 237 I C -1.647 174.295 176.117 -0.292 0.000 1.051 237 I CA -1.790 59.269 61.300 -0.402 0.000 1.375 237 I CB 0.506 38.209 38.000 -0.494 0.000 1.407 237 I HN -0.063 nan 8.210 nan 0.000 0.516 238 P HA 0.418 nan 4.420 nan 0.000 0.283 238 P C -2.698 174.531 177.300 -0.118 0.000 1.278 238 P CA -2.237 60.779 63.100 -0.139 0.000 0.834 238 P CB 0.329 31.995 31.700 -0.058 0.000 1.150 239 P HA -0.031 nan 4.420 nan 0.000 0.267 239 P C -0.056 177.241 177.300 -0.005 0.000 1.201 239 P CA 0.780 63.864 63.100 -0.028 0.000 0.775 239 P CB -0.314 31.376 31.700 -0.017 0.000 0.854 240 N N -0.380 118.330 118.700 0.017 0.000 2.642 240 N HA -0.147 4.593 4.740 0.001 0.000 0.269 240 N C -1.350 174.201 175.510 0.067 0.000 1.073 240 N CA 0.728 53.804 53.050 0.044 0.000 0.748 240 N CB -1.090 37.424 38.487 0.046 0.000 0.894 240 N HN 0.473 nan 8.380 nan 0.000 0.548 241 A N 1.770 124.624 122.820 0.055 0.000 2.343 241 A HA 0.577 4.898 4.320 0.001 0.000 0.316 241 A C -0.110 177.581 177.584 0.178 0.000 1.104 241 A CA -0.720 51.373 52.037 0.094 0.000 0.768 241 A CB 0.980 19.818 19.000 -0.271 0.000 1.213 241 A HN 0.506 nan 8.150 nan 0.000 0.456 242 E N 0.889 121.257 120.200 0.281 0.000 2.374 242 E HA 0.593 4.944 4.350 0.001 0.000 0.260 242 E C -0.946 175.857 176.600 0.340 0.000 1.101 242 E CA -0.125 56.430 56.400 0.259 0.000 0.907 242 E CB 1.074 30.900 29.700 0.210 0.000 1.014 242 E HN 0.560 nan 8.360 nan 0.000 0.427 243 L N 1.327 122.740 121.223 0.316 0.000 2.424 243 L HA 0.507 4.848 4.340 0.001 0.000 0.258 243 L C -0.638 176.442 176.870 0.350 0.000 0.995 243 L CA -0.874 54.181 54.840 0.359 0.000 0.821 243 L CB 2.085 44.355 42.059 0.351 0.000 1.383 243 L HN 0.352 nan 8.230 nan 0.000 0.410 244 K N 1.364 121.936 120.400 0.285 0.000 2.397 244 K HA 0.598 4.918 4.320 0.001 0.000 0.253 244 K C -2.038 174.621 176.600 0.099 0.000 0.932 244 K CA -0.498 55.961 56.287 0.286 0.000 0.795 244 K CB 1.685 34.408 32.500 0.371 0.000 1.159 244 K HN 0.443 nan 8.250 nan 0.000 0.424 245 Y N 1.278 121.612 120.300 0.057 0.000 2.462 245 Y HA 0.233 4.783 4.550 0.001 0.000 0.346 245 Y C -0.477 175.414 175.900 -0.014 0.000 0.976 245 Y CA -0.656 57.433 58.100 -0.018 0.000 1.044 245 Y CB 2.528 40.958 38.460 -0.050 0.000 1.230 245 Y HN 0.567 nan 8.280 nan 0.000 0.455 246 E N 4.534 124.852 120.200 0.196 0.000 2.561 246 E HA 0.246 4.596 4.350 0.001 0.000 0.225 246 E C -1.073 175.594 176.600 0.112 0.000 1.035 246 E CA -0.391 56.094 56.400 0.142 0.000 0.904 246 E CB 0.354 30.167 29.700 0.188 0.000 1.291 246 E HN 0.342 nan 8.360 nan 0.000 0.444 247 L N 0.237 121.503 121.223 0.073 0.000 2.416 247 L HA 0.653 4.993 4.340 0.001 0.000 0.262 247 L C -0.257 176.628 176.870 0.024 0.000 1.093 247 L CA -0.740 54.122 54.840 0.037 0.000 0.801 247 L CB 0.733 42.784 42.059 -0.012 0.000 1.191 247 L HN 0.365 nan 8.230 nan 0.000 0.459 248 H N 1.891 120.865 119.070 -0.159 0.000 3.172 248 H HA 0.411 4.968 4.556 0.001 0.000 0.322 248 H C -1.521 173.692 175.328 -0.192 0.000 1.003 248 H CA -0.929 54.909 56.048 -0.350 0.000 1.466 248 H CB 1.120 30.488 29.762 -0.657 0.000 1.673 248 H HN 0.635 nan 8.280 nan 0.000 0.512 249 L N 5.370 126.552 121.223 -0.070 0.000 2.515 249 L HA 0.249 4.590 4.340 0.001 0.000 0.281 249 L C 0.821 177.630 176.870 -0.100 0.000 1.131 249 L CA 0.440 55.232 54.840 -0.079 0.000 0.905 249 L CB 0.062 42.127 42.059 0.009 0.000 1.246 249 L HN 0.772 nan 8.230 nan 0.000 0.463 250 K N 1.818 122.064 120.400 -0.258 0.000 2.031 250 K HA 0.058 4.379 4.320 0.001 0.000 0.205 250 K C 0.443 177.039 176.600 -0.007 0.000 1.049 250 K CA 1.295 57.478 56.287 -0.173 0.000 0.939 250 K CB 0.105 32.473 32.500 -0.220 0.000 0.717 250 K HN 0.849 nan 8.250 nan 0.000 0.438 251 S N -1.735 113.980 115.700 0.024 0.000 2.655 251 S HA 0.624 5.095 4.470 0.001 0.000 0.266 251 S C -1.306 173.381 174.600 0.145 0.000 1.149 251 S CA -1.123 57.093 58.200 0.027 0.000 0.818 251 S CB 1.060 64.227 63.200 -0.055 0.000 1.130 251 S HN 0.209 nan 8.310 nan 0.000 0.476 252 F N -1.641 118.270 119.950 -0.065 0.000 2.900 252 F HA 0.860 5.387 4.527 0.001 0.000 0.321 252 F C -1.949 173.811 175.800 -0.066 0.000 1.160 252 F CA -0.861 57.087 58.000 -0.085 0.000 0.890 252 F CB 0.925 39.862 39.000 -0.104 0.000 1.334 252 F HN 0.650 nan 8.300 nan 0.000 0.459 253 E N 1.583 121.886 120.200 0.171 0.000 2.316 253 E HA 0.336 4.686 4.350 0.001 0.000 0.254 253 E C -1.317 175.399 176.600 0.194 0.000 0.902 253 E CA -0.800 55.631 56.400 0.052 0.000 0.801 253 E CB 1.698 31.395 29.700 -0.004 0.000 1.270 253 E HN 0.521 nan 8.360 nan 0.000 0.414 254 K N 1.112 121.655 120.400 0.239 0.000 2.397 254 K HA 0.341 4.662 4.320 0.001 0.000 0.265 254 K C -0.166 176.467 176.600 0.056 0.000 0.982 254 K CA 0.061 56.445 56.287 0.162 0.000 0.931 254 K CB 0.522 33.095 32.500 0.123 0.000 0.943 254 K HN 0.439 nan 8.250 nan 0.000 0.501 255 A N 2.411 125.250 122.820 0.032 0.000 2.305 255 A HA 0.238 4.559 4.320 0.001 0.000 0.322 255 A C -0.391 177.168 177.584 -0.042 0.000 1.187 255 A CA -0.636 51.409 52.037 0.013 0.000 0.825 255 A CB 0.699 19.733 19.000 0.056 0.000 1.164 255 A HN 0.641 nan 8.150 nan 0.000 0.498 256 K N 1.512 121.849 120.400 -0.105 0.000 2.448 256 K HA 0.118 4.438 4.320 0.001 0.000 0.278 256 K C -0.210 176.237 176.600 -0.254 0.000 1.009 256 K CA 0.696 56.849 56.287 -0.224 0.000 0.995 256 K CB 0.238 32.570 32.500 -0.280 0.000 0.917 256 K HN 0.731 nan 8.250 nan 0.000 0.481 257 E N 2.271 122.254 120.200 -0.361 0.000 2.216 257 E HA 0.028 4.378 4.350 0.001 0.000 0.279 257 E C 0.602 176.914 176.600 -0.480 0.000 0.997 257 E CA -0.386 55.836 56.400 -0.298 0.000 0.817 257 E CB 1.691 31.312 29.700 -0.131 0.000 1.096 257 E HN 0.706 nan 8.360 nan 0.000 0.393 258 S N 3.970 119.519 115.700 -0.251 0.000 2.490 258 S HA -0.232 4.238 4.470 0.001 0.000 0.291 258 S C 1.569 176.041 174.600 -0.214 0.000 1.182 258 S CA 2.517 60.575 58.200 -0.236 0.000 1.215 258 S CB -0.349 62.906 63.200 0.091 0.000 1.176 258 S HN 0.855 nan 8.310 nan 0.000 0.440 259 W N 1.919 123.183 121.300 -0.061 0.000 2.425 259 W HA 0.127 4.788 4.660 0.001 0.000 0.277 259 W C 0.724 177.204 176.519 -0.064 0.000 1.231 259 W CA 0.357 57.670 57.345 -0.053 0.000 1.248 259 W CB -0.994 28.445 29.460 -0.035 0.000 1.117 259 W HN 0.368 nan 8.180 nan 0.000 0.568 263 S N -0.007 115.740 115.700 0.079 0.000 2.359 263 S HA -0.267 4.204 4.470 0.001 0.000 0.222 263 S C 1.284 176.010 174.600 0.209 0.000 1.038 263 S CA 2.436 60.770 58.200 0.224 0.000 1.051 263 S CB -0.738 62.634 63.200 0.285 0.000 0.944 263 S HN 0.675 nan 8.310 nan 0.000 0.433 264 E N -0.096 120.160 120.200 0.093 0.000 2.418 264 E HA -0.085 4.266 4.350 0.001 0.000 0.197 264 E C 1.798 178.393 176.600 -0.008 0.000 1.026 264 E CA 0.964 57.377 56.400 0.021 0.000 0.862 264 E CB -0.277 29.422 29.700 -0.003 0.000 0.799 264 E HN 0.733 nan 8.360 nan 0.000 0.518 265 E N 0.988 121.176 120.200 -0.020 0.000 2.158 265 E HA -0.067 4.284 4.350 0.001 0.000 0.191 265 E C 1.756 178.300 176.600 -0.093 0.000 0.982 265 E CA 0.728 57.085 56.400 -0.073 0.000 0.823 265 E CB 0.253 29.884 29.700 -0.116 0.000 0.766 265 E HN 0.201 nan 8.360 nan 0.000 0.468 266 K N 0.108 120.480 120.400 -0.047 0.000 2.103 266 K HA -0.027 4.294 4.320 0.001 0.000 0.204 266 K C 1.971 178.614 176.600 0.071 0.000 1.052 266 K CA 0.686 56.959 56.287 -0.023 0.000 0.945 266 K CB 0.051 32.610 32.500 0.098 0.000 0.722 266 K HN 0.182 nan 8.250 nan 0.000 0.443 267 L N 0.801 122.050 121.223 0.044 0.000 2.362 267 L HA -0.143 4.198 4.340 0.001 0.000 0.219 267 L C 1.909 178.790 176.870 0.019 0.000 1.134 267 L CA 1.164 56.006 54.840 0.004 0.000 0.807 267 L CB -0.265 41.728 42.059 -0.110 0.000 0.927 267 L HN 0.289 nan 8.230 nan 0.000 0.447 268 E N -0.804 119.399 120.200 0.006 0.000 2.099 268 E HA -0.121 4.230 4.350 0.001 0.000 0.191 268 E C 2.161 178.783 176.600 0.036 0.000 0.962 268 E CA 0.266 56.669 56.400 0.006 0.000 0.826 268 E CB 0.207 29.892 29.700 -0.025 0.000 0.788 268 E HN 0.327 nan 8.360 nan 0.000 0.461 269 Q N 0.430 120.233 119.800 0.005 0.000 2.170 269 Q HA -0.065 4.276 4.340 0.001 0.000 0.203 269 Q C 2.218 178.424 176.000 0.342 0.000 0.976 269 Q CA 0.959 56.793 55.803 0.051 0.000 0.858 269 Q CB -0.180 28.388 28.738 -0.283 0.000 0.907 269 Q HN 0.086 nan 8.270 nan 0.000 0.433 270 S N 0.345 116.260 115.700 0.359 0.000 2.345 270 S HA -0.097 4.373 4.470 0.001 0.000 0.220 270 S C 2.030 176.757 174.600 0.212 0.000 1.031 270 S CA 1.616 60.058 58.200 0.405 0.000 0.996 270 S CB -0.345 63.059 63.200 0.339 0.000 0.882 270 S HN 0.438 nan 8.310 nan 0.000 0.445 271 T N 2.636 117.271 114.554 0.135 0.000 2.833 271 T HA 0.021 4.371 4.350 0.001 0.000 0.269 271 T C 1.698 176.450 174.700 0.085 0.000 1.054 271 T CA 0.909 63.061 62.100 0.087 0.000 1.135 271 T CB -0.378 68.518 68.868 0.047 0.000 0.869 271 T HN 0.272 nan 8.240 nan 0.000 0.466 272 I N 0.852 121.480 120.570 0.096 0.000 2.113 272 I HA -0.156 4.014 4.170 0.001 0.000 0.238 272 I C 2.425 178.593 176.117 0.085 0.000 1.070 272 I CA 1.129 62.475 61.300 0.077 0.000 1.332 272 I CB -0.410 37.637 38.000 0.078 0.000 1.044 272 I HN 0.087 nan 8.210 nan 0.000 0.402 273 V N 0.791 120.788 119.914 0.137 0.000 2.568 273 V HA -0.296 3.825 4.120 0.001 0.000 0.253 273 V C 2.428 178.548 176.094 0.043 0.000 1.072 273 V CA 1.640 63.993 62.300 0.088 0.000 1.084 273 V CB -0.861 31.011 31.823 0.081 0.000 0.676 273 V HN 0.403 nan 8.190 nan 0.000 0.469 274 K N 0.391 120.853 120.400 0.105 0.000 2.026 274 K HA -0.217 4.104 4.320 0.001 0.000 0.208 274 K C 2.460 179.144 176.600 0.140 0.000 1.048 274 K CA 1.883 58.285 56.287 0.193 0.000 0.929 274 K CB -0.175 32.426 32.500 0.169 0.000 0.713 274 K HN 0.607 nan 8.250 nan 0.000 0.439 275 E N 1.418 121.663 120.200 0.075 0.000 2.051 275 E HA -0.235 4.115 4.350 0.001 0.000 0.192 275 E C 1.913 178.502 176.600 -0.018 0.000 0.991 275 E CA 1.565 57.988 56.400 0.037 0.000 0.799 275 E CB -0.592 29.120 29.700 0.019 0.000 0.748 275 E HN 0.391 nan 8.360 nan 0.000 0.449 276 R N -0.268 120.205 120.500 -0.045 0.000 2.113 276 R HA -0.121 4.219 4.340 0.001 0.000 0.244 276 R C 2.731 178.943 176.300 -0.146 0.000 1.142 276 R CA 1.770 57.796 56.100 -0.123 0.000 0.953 276 R CB -0.850 29.416 30.300 -0.057 0.000 0.860 276 R HN 0.465 nan 8.270 nan 0.000 0.438 277 G N -0.965 107.752 108.800 -0.139 0.000 2.433 277 G HA2 -0.244 3.716 3.960 0.001 0.000 0.216 277 G HA3 -0.244 3.716 3.960 0.001 0.000 0.216 277 G C 1.365 176.200 174.900 -0.108 0.000 1.186 277 G CA 1.228 46.127 45.100 -0.334 0.000 0.779 277 G HN 0.326 nan 8.290 nan 0.000 0.543 278 T N 0.823 115.422 114.554 0.076 0.000 2.699 278 T HA -0.152 4.198 4.350 0.001 0.000 0.268 278 T C 2.542 177.354 174.700 0.187 0.000 1.036 278 T CA 1.327 63.569 62.100 0.237 0.000 1.147 278 T CB -0.335 68.639 68.868 0.178 0.000 0.862 278 T HN 0.040 nan 8.240 nan 0.000 0.446 279 V N 0.226 120.160 119.914 0.034 0.000 2.231 279 V HA -0.259 3.861 4.120 0.001 0.000 0.248 279 V C 1.991 178.072 176.094 -0.022 0.000 1.054 279 V CA 1.864 64.136 62.300 -0.046 0.000 1.015 279 V CB -0.819 30.884 31.823 -0.201 0.000 0.638 279 V HN 0.594 nan 8.190 nan 0.000 0.444 280 Y N -1.350 118.938 120.300 -0.019 0.000 2.151 280 Y HA -0.341 4.209 4.550 0.001 0.000 0.284 280 Y C 2.338 178.189 175.900 -0.081 0.000 1.166 280 Y CA 2.211 60.271 58.100 -0.068 0.000 1.163 280 Y CB -0.464 37.940 38.460 -0.094 0.000 0.974 280 Y HN 0.259 nan 8.280 nan 0.000 0.511 281 F N 1.273 121.281 119.950 0.097 0.000 2.065 281 F HA -0.307 4.220 4.527 0.001 0.000 0.298 281 F C 2.133 177.943 175.800 0.017 0.000 1.112 281 F CA 1.962 60.025 58.000 0.105 0.000 1.212 281 F CB -0.377 38.759 39.000 0.226 0.000 0.975 281 F HN -0.127 nan 8.300 nan 0.000 0.476 282 K N -0.003 120.472 120.400 0.125 0.000 2.152 282 K HA -0.188 4.132 4.320 0.001 0.000 0.206 282 K C 1.691 178.217 176.600 -0.124 0.000 1.048 282 K CA 1.798 58.100 56.287 0.025 0.000 0.933 282 K CB -0.383 32.182 32.500 0.109 0.000 0.721 282 K HN 0.468 nan 8.250 nan 0.000 0.447 283 E N -0.278 119.842 120.200 -0.134 0.000 2.478 283 E HA -0.032 4.318 4.350 0.001 0.000 0.198 283 E C 1.020 177.443 176.600 -0.295 0.000 1.046 283 E CA 0.434 56.745 56.400 -0.148 0.000 0.870 283 E CB 0.126 29.781 29.700 -0.074 0.000 0.818 283 E HN 0.527 nan 8.360 nan 0.000 0.527 284 G N 2.112 110.568 108.800 -0.575 0.000 2.176 284 G HA2 -0.269 3.691 3.960 0.001 0.000 0.253 284 G HA3 -0.269 3.691 3.960 0.001 0.000 0.253 284 G C 0.326 174.599 174.900 -1.046 0.000 0.979 284 G CA -0.042 44.432 45.100 -1.042 0.000 0.641 284 G HN 0.096 nan 8.290 nan 0.000 0.530 285 K N 1.127 121.191 120.400 -0.560 0.000 2.449 285 K HA 0.299 4.620 4.320 0.001 0.000 0.237 285 K C 1.000 177.408 176.600 -0.319 0.000 1.265 285 K CA -0.244 55.846 56.287 -0.328 0.000 1.193 285 K CB -0.399 32.035 32.500 -0.109 0.000 1.515 285 K HN 0.575 nan 8.250 nan 0.000 0.259 286 Y N 1.051 121.283 120.300 -0.114 0.000 2.145 286 Y HA -0.248 4.302 4.550 0.001 0.000 0.286 286 Y C 2.247 178.094 175.900 -0.087 0.000 1.145 286 Y CA 1.228 59.281 58.100 -0.078 0.000 1.148 286 Y CB -0.086 38.324 38.460 -0.084 0.000 0.981 286 Y HN 0.293 nan 8.280 nan 0.000 0.507 287 K N 0.179 120.596 120.400 0.027 0.000 2.103 287 K HA -0.246 4.074 4.320 0.001 0.000 0.207 287 K C 2.025 178.542 176.600 -0.138 0.000 1.048 287 K CA 1.792 58.054 56.287 -0.042 0.000 0.930 287 K CB -0.223 32.247 32.500 -0.050 0.000 0.716 287 K HN 0.433 nan 8.250 nan 0.000 0.444 288 Q N -0.407 119.233 119.800 -0.267 0.000 2.224 288 Q HA -0.063 4.277 4.340 0.001 0.000 0.203 288 Q C 1.991 177.678 176.000 -0.523 0.000 0.970 288 Q CA 1.063 56.551 55.803 -0.526 0.000 0.865 288 Q CB 0.043 28.221 28.738 -0.933 0.000 0.922 288 Q HN 0.335 nan 8.270 nan 0.000 0.445 289 A N 0.662 123.323 122.820 -0.264 0.000 1.897 289 A HA -0.119 4.201 4.320 0.001 0.000 0.215 289 A C 1.995 179.453 177.584 -0.211 0.000 1.181 289 A CA 0.809 52.755 52.037 -0.152 0.000 0.620 289 A CB -0.530 18.540 19.000 0.117 0.000 0.821 289 A HN 0.282 nan 8.150 nan 0.000 0.443 290 L N -0.336 120.847 121.223 -0.067 0.000 2.042 290 L HA -0.229 4.111 4.340 0.001 0.000 0.210 290 L C 2.497 179.328 176.870 -0.066 0.000 1.076 290 L CA 1.292 56.116 54.840 -0.026 0.000 0.749 290 L CB -0.679 41.346 42.059 -0.055 0.000 0.893 290 L HN 0.391 nan 8.230 nan 0.000 0.432 291 L N -1.008 120.147 121.223 -0.114 0.000 2.127 291 L HA -0.217 4.124 4.340 0.001 0.000 0.211 291 L C 2.811 179.598 176.870 -0.137 0.000 1.089 291 L CA 0.943 55.718 54.840 -0.108 0.000 0.757 291 L CB -0.626 41.370 42.059 -0.106 0.000 0.899 291 L HN 0.372 nan 8.230 nan 0.000 0.434 292 Q N -0.534 119.157 119.800 -0.180 0.000 2.033 292 Q HA -0.129 4.212 4.340 0.001 0.000 0.196 292 Q C 2.229 178.117 176.000 -0.187 0.000 0.970 292 Q CA 1.667 57.350 55.803 -0.199 0.000 0.828 292 Q CB -0.606 28.006 28.738 -0.210 0.000 0.895 292 Q HN 0.556 nan 8.270 nan 0.000 0.440 293 Y N 1.448 121.691 120.300 -0.095 0.000 2.128 293 Y HA -0.243 4.308 4.550 0.001 0.000 0.284 293 Y C 2.556 178.340 175.900 -0.194 0.000 1.154 293 Y CA 0.961 58.982 58.100 -0.131 0.000 1.149 293 Y CB -0.121 38.276 38.460 -0.105 0.000 0.976 293 Y HN 0.105 nan 8.280 nan 0.000 0.505 294 K N 0.607 121.001 120.400 -0.010 0.000 2.127 294 K HA -0.252 4.069 4.320 0.001 0.000 0.208 294 K C 1.903 178.371 176.600 -0.221 0.000 1.047 294 K CA 1.822 58.056 56.287 -0.088 0.000 0.927 294 K CB -0.195 32.271 32.500 -0.056 0.000 0.716 294 K HN 0.312 nan 8.250 nan 0.000 0.450 295 K N 0.627 120.813 120.400 -0.357 0.000 2.044 295 K HA -0.188 4.132 4.320 0.001 0.000 0.210 295 K C 2.090 178.183 176.600 -0.846 0.000 1.049 295 K CA 1.766 57.582 56.287 -0.785 0.000 0.927 295 K CB -0.315 31.553 32.500 -1.053 0.000 0.713 295 K HN 0.136 nan 8.250 nan 0.000 0.443 296 I N 0.751 121.040 120.570 -0.468 0.000 2.069 296 I HA -0.364 3.806 4.170 0.001 0.000 0.237 296 I C 2.309 178.379 176.117 -0.077 0.000 1.053 296 I CA 1.491 62.688 61.300 -0.172 0.000 1.311 296 I CB -0.746 37.223 38.000 -0.050 0.000 1.030 296 I HN -0.037 nan 8.210 nan 0.000 0.398 297 V N 0.544 120.380 119.914 -0.129 0.000 2.250 297 V HA -0.388 3.732 4.120 0.001 0.000 0.253 297 V C 2.637 178.736 176.094 0.009 0.000 1.065 297 V CA 2.476 64.724 62.300 -0.086 0.000 1.039 297 V CB -1.133 30.595 31.823 -0.158 0.000 0.647 297 V HN 0.599 nan 8.190 nan 0.000 0.446 298 S N -0.928 114.751 115.700 -0.034 0.000 2.365 298 S HA -0.266 4.205 4.470 0.001 0.000 0.221 298 S C 1.711 176.437 174.600 0.211 0.000 1.037 298 S CA 2.224 60.457 58.200 0.056 0.000 1.060 298 S CB -0.582 62.605 63.200 -0.021 0.000 0.974 298 S HN 0.589 nan 8.310 nan 0.000 0.427 299 W N 1.477 122.828 121.300 0.085 0.000 2.290 299 W HA -0.084 4.577 4.660 0.001 0.000 0.328 299 W C 2.049 178.634 176.519 0.111 0.000 1.272 299 W CA 0.662 58.062 57.345 0.091 0.000 1.262 299 W CB -1.516 27.989 29.460 0.075 0.000 1.151 299 W HN 0.351 nan 8.180 nan 0.000 0.473 300 L N 0.613 122.056 121.223 0.367 0.000 2.713 300 L HA -0.004 4.337 4.340 0.001 0.000 0.245 300 L C 1.958 178.939 176.870 0.185 0.000 1.169 300 L CA 0.305 55.322 54.840 0.294 0.000 0.962 300 L CB -0.703 41.532 42.059 0.294 0.000 1.161 300 L HN 0.119 nan 8.230 nan 0.000 0.427 301 E N 0.220 120.514 120.200 0.156 0.000 2.021 301 E HA -0.154 4.196 4.350 0.001 0.000 0.191 301 E C 1.802 178.364 176.600 -0.063 0.000 0.971 301 E CA 0.799 57.222 56.400 0.038 0.000 0.825 301 E CB -0.089 29.633 29.700 0.038 0.000 0.788 301 E HN 0.351 nan 8.360 nan 0.000 0.460 302 Y N 1.258 121.578 120.300 0.034 0.000 2.263 302 Y HA 0.013 4.563 4.550 0.001 0.000 0.292 302 Y C 1.032 176.888 175.900 -0.073 0.000 1.130 302 Y CA 0.670 58.768 58.100 -0.004 0.000 1.179 302 Y CB 0.075 38.544 38.460 0.015 0.000 0.998 302 Y HN 0.042 nan 8.280 nan 0.000 0.532 303 E N 0.672 120.898 120.200 0.043 0.000 2.606 303 E HA -0.056 4.294 4.350 0.001 0.000 0.248 303 E C 0.248 176.566 176.600 -0.470 0.000 1.005 303 E CA 0.456 56.743 56.400 -0.189 0.000 0.946 303 E CB 0.758 30.338 29.700 -0.200 0.000 0.928 303 E HN 0.134 nan 8.360 nan 0.000 0.494 304 S N 1.136 116.585 115.700 -0.419 0.000 2.733 304 S HA -0.029 4.441 4.470 0.001 0.000 0.247 304 S C 0.542 174.938 174.600 -0.340 0.000 1.043 304 S CA 0.002 57.961 58.200 -0.402 0.000 1.066 304 S CB 0.411 63.522 63.200 -0.149 0.000 1.045 304 S HN 0.447 nan 8.310 nan 0.000 0.586 305 S N 1.784 117.285 115.700 -0.331 0.000 3.593 305 S HA 0.285 4.755 4.470 0.001 0.000 0.224 305 S C -0.129 174.496 174.600 0.041 0.000 1.333 305 S CA -0.351 57.784 58.200 -0.109 0.000 1.164 305 S CB -1.257 61.911 63.200 -0.053 0.000 1.281 305 S HN 0.356 nan 8.310 nan 0.000 0.457 306 F N 2.111 122.077 119.950 0.026 0.000 2.410 306 F HA 0.226 4.753 4.527 0.001 0.000 0.349 306 F C 1.582 177.393 175.800 0.017 0.000 1.117 306 F CA -1.096 56.916 58.000 0.021 0.000 1.104 306 F CB 1.363 40.377 39.000 0.024 0.000 1.122 306 F HN 0.451 nan 8.300 nan 0.000 0.483 307 S N 2.703 118.537 115.700 0.224 0.000 2.889 307 S HA -0.162 4.308 4.470 0.001 0.000 0.235 307 S C 0.907 175.550 174.600 0.073 0.000 0.978 307 S CA 0.582 58.846 58.200 0.108 0.000 1.010 307 S CB -0.763 62.474 63.200 0.062 0.000 0.799 307 S HN 0.909 nan 8.310 nan 0.000 0.534 308 N N 0.008 118.765 118.700 0.095 0.000 2.927 308 N HA -0.212 4.529 4.740 0.001 0.000 0.215 308 N C 0.852 176.375 175.510 0.022 0.000 0.868 308 N CA 1.861 54.947 53.050 0.059 0.000 1.075 308 N CB -1.197 37.317 38.487 0.044 0.000 0.989 308 N HN 0.646 nan 8.380 nan 0.000 0.609 309 E N 1.324 121.523 120.200 -0.001 0.000 2.083 309 E HA 0.052 4.403 4.350 0.001 0.000 0.193 309 E C 1.334 177.882 176.600 -0.086 0.000 0.950 309 E CA 0.684 57.065 56.400 -0.031 0.000 0.849 309 E CB 0.017 29.700 29.700 -0.028 0.000 0.827 309 E HN 0.425 nan 8.360 nan 0.000 0.465 310 E N 0.990 121.112 120.200 -0.129 0.000 2.187 310 E HA -0.228 4.122 4.350 0.001 0.000 0.199 310 E C 1.987 178.322 176.600 -0.441 0.000 1.004 310 E CA 1.113 57.312 56.400 -0.334 0.000 0.813 310 E CB -0.161 29.291 29.700 -0.414 0.000 0.736 310 E HN 0.277 nan 8.360 nan 0.000 0.468 311 A N 1.576 124.298 122.820 -0.163 0.000 1.859 311 A HA -0.329 3.991 4.320 0.001 0.000 0.217 311 A C 2.121 179.684 177.584 -0.034 0.000 1.198 311 A CA 1.917 53.959 52.037 0.009 0.000 0.629 311 A CB -0.673 18.396 19.000 0.116 0.000 0.830 311 A HN 0.233 nan 8.150 nan 0.000 0.446 312 Q N -0.407 119.371 119.800 -0.037 0.000 2.061 312 Q HA -0.222 4.118 4.340 0.001 0.000 0.204 312 Q C 2.165 178.132 176.000 -0.055 0.000 0.984 312 Q CA 1.792 57.578 55.803 -0.028 0.000 0.846 312 Q CB -0.294 28.431 28.738 -0.022 0.000 0.902 312 Q HN 0.656 nan 8.270 nan 0.000 0.421 313 K N 0.531 120.868 120.400 -0.106 0.000 2.032 313 K HA -0.167 4.153 4.320 0.001 0.000 0.209 313 K C 2.181 178.721 176.600 -0.101 0.000 1.048 313 K CA 1.315 57.536 56.287 -0.111 0.000 0.927 313 K CB -0.272 32.133 32.500 -0.159 0.000 0.712 313 K HN 0.177 nan 8.250 nan 0.000 0.441 314 A N 1.305 124.027 122.820 -0.164 0.000 1.933 314 A HA -0.249 4.071 4.320 0.001 0.000 0.218 314 A C 2.136 179.748 177.584 0.046 0.000 1.175 314 A CA 1.611 53.617 52.037 -0.051 0.000 0.628 314 A CB -0.502 18.493 19.000 -0.008 0.000 0.814 314 A HN 0.392 nan 8.150 nan 0.000 0.444 315 Q N -0.579 119.244 119.800 0.038 0.000 2.119 315 Q HA -0.064 4.276 4.340 0.001 0.000 0.201 315 Q C 2.102 178.121 176.000 0.033 0.000 0.972 315 Q CA 1.557 57.392 55.803 0.052 0.000 0.847 315 Q CB -0.347 28.418 28.738 0.045 0.000 0.903 315 Q HN 0.594 nan 8.270 nan 0.000 0.433 316 A N 0.538 123.362 122.820 0.008 0.000 1.930 316 A HA -0.114 4.207 4.320 0.001 0.000 0.217 316 A C 2.020 179.602 177.584 -0.003 0.000 1.175 316 A CA 0.965 53.002 52.037 -0.001 0.000 0.627 316 A CB -0.622 18.370 19.000 -0.013 0.000 0.815 316 A HN 0.455 nan 8.150 nan 0.000 0.443 317 L N -1.357 119.867 121.223 0.002 0.000 2.046 317 L HA -0.211 4.130 4.340 0.001 0.000 0.208 317 L C 2.880 179.743 176.870 -0.011 0.000 1.077 317 L CA 1.717 56.559 54.840 0.003 0.000 0.747 317 L CB -0.475 41.603 42.059 0.031 0.000 0.896 317 L HN 0.339 nan 8.230 nan 0.000 0.432 318 R N -0.341 120.169 120.500 0.016 0.000 2.073 318 R HA -0.200 4.140 4.340 0.001 0.000 0.234 318 R C 2.156 178.489 176.300 0.055 0.000 1.134 318 R CA 1.369 57.477 56.100 0.012 0.000 0.952 318 R CB -0.523 29.832 30.300 0.092 0.000 0.850 318 R HN 0.137 nan 8.270 nan 0.000 0.433 319 L N 0.403 121.669 121.223 0.072 0.000 2.012 319 L HA -0.111 4.230 4.340 0.001 0.000 0.210 319 L C 2.083 178.956 176.870 0.005 0.000 1.073 319 L CA 2.210 57.093 54.840 0.071 0.000 0.748 319 L CB -0.844 41.233 42.059 0.029 0.000 0.891 319 L HN 0.200 nan 8.230 nan 0.000 0.431 320 A N -1.654 121.138 122.820 -0.046 0.000 1.902 320 A HA -0.226 4.095 4.320 0.001 0.000 0.217 320 A C 2.519 179.977 177.584 -0.209 0.000 1.181 320 A CA 1.980 53.951 52.037 -0.110 0.000 0.623 320 A CB -1.171 17.776 19.000 -0.087 0.000 0.818 320 A HN 0.537 nan 8.150 nan 0.000 0.443 321 S N -1.424 114.152 115.700 -0.207 0.000 2.356 321 S HA -0.196 4.274 4.470 0.001 0.000 0.223 321 S C 2.060 176.453 174.600 -0.345 0.000 1.032 321 S CA 1.432 59.441 58.200 -0.318 0.000 1.005 321 S CB -0.561 62.472 63.200 -0.279 0.000 0.867 321 S HN 0.717 nan 8.310 nan 0.000 0.449 322 H N 1.119 120.110 119.070 -0.132 0.000 2.321 322 H HA 0.007 4.564 4.556 0.001 0.000 0.300 322 H C 2.235 177.481 175.328 -0.136 0.000 1.087 322 H CA 1.549 57.536 56.048 -0.102 0.000 1.319 322 H CB -0.700 29.026 29.762 -0.060 0.000 1.379 322 H HN 0.354 nan 8.280 nan 0.000 0.501 323 L N 0.644 121.851 121.223 -0.026 0.000 2.131 323 L HA -0.190 4.151 4.340 0.001 0.000 0.210 323 L C 2.183 178.936 176.870 -0.195 0.000 1.092 323 L CA 0.861 55.645 54.840 -0.092 0.000 0.759 323 L CB -0.352 41.647 42.059 -0.101 0.000 0.903 323 L HN 0.233 nan 8.230 nan 0.000 0.435 324 N N 0.328 118.815 118.700 -0.354 0.000 2.106 324 N HA -0.120 4.620 4.740 0.001 0.000 0.188 324 N C 1.961 177.217 175.510 -0.422 0.000 1.029 324 N CA 1.107 53.806 53.050 -0.585 0.000 0.848 324 N CB -0.366 37.365 38.487 -1.259 0.000 1.007 324 N HN 0.230 nan 8.380 nan 0.000 0.423 325 L N 0.759 121.795 121.223 -0.311 0.000 2.079 325 L HA -0.160 4.181 4.340 0.001 0.000 0.210 325 L C 2.374 179.215 176.870 -0.048 0.000 1.081 325 L CA 1.310 56.077 54.840 -0.121 0.000 0.752 325 L CB -0.508 41.557 42.059 0.012 0.000 0.896 325 L HN 0.114 nan 8.230 nan 0.000 0.433 326 A N -0.427 122.402 122.820 0.014 0.000 1.883 326 A HA -0.276 4.044 4.320 0.001 0.000 0.217 326 A C 2.349 179.936 177.584 0.005 0.000 1.186 326 A CA 1.983 54.055 52.037 0.058 0.000 0.624 326 A CB -0.553 18.453 19.000 0.010 0.000 0.822 326 A HN 0.327 nan 8.150 nan 0.000 0.444 327 M N -0.852 118.711 119.600 -0.062 0.000 2.088 327 M HA -0.286 4.194 4.480 0.001 0.000 0.256 327 M C 2.453 178.775 176.300 0.037 0.000 1.071 327 M CA 2.024 57.303 55.300 -0.035 0.000 1.097 327 M CB -0.728 31.763 32.600 -0.182 0.000 1.315 327 M HN 0.628 nan 8.290 nan 0.000 0.406 328 C N -0.542 118.789 119.300 0.051 0.000 2.388 328 C HA -0.216 4.245 4.460 0.001 0.000 0.277 328 C C 2.612 177.518 174.990 -0.139 0.000 1.210 328 C CA 0.949 59.984 59.018 0.027 0.000 1.743 328 C CB -1.714 26.017 27.740 -0.015 0.000 2.047 328 C HN 0.516 nan 8.230 nan 0.000 0.458 329 H N 0.542 119.581 119.070 -0.051 0.000 2.353 329 H HA -0.101 4.455 4.556 0.001 0.000 0.298 329 H C 2.203 177.379 175.328 -0.255 0.000 1.103 329 H CA 1.549 57.516 56.048 -0.136 0.000 1.293 329 H CB -0.782 28.918 29.762 -0.104 0.000 1.372 329 H HN 0.493 nan 8.280 nan 0.000 0.501 330 L N 0.506 121.682 121.223 -0.078 0.000 2.017 330 L HA -0.182 4.159 4.340 0.001 0.000 0.208 330 L C 2.595 179.329 176.870 -0.227 0.000 1.073 330 L CA 1.156 55.904 54.840 -0.153 0.000 0.745 330 L CB -0.328 41.737 42.059 0.010 0.000 0.894 330 L HN 0.086 nan 8.230 nan 0.000 0.432 331 K N 0.390 120.630 120.400 -0.267 0.000 2.152 331 K HA -0.085 4.235 4.320 0.001 0.000 0.206 331 K C 1.882 178.252 176.600 -0.384 0.000 1.048 331 K CA 1.226 57.235 56.287 -0.463 0.000 0.933 331 K CB -0.313 31.504 32.500 -1.138 0.000 0.721 331 K HN 0.364 nan 8.250 nan 0.000 0.447 332 L N 0.821 121.864 121.223 -0.299 0.000 2.591 332 L HA 0.011 4.351 4.340 0.001 0.000 0.228 332 L C -0.081 176.644 176.870 -0.242 0.000 1.133 332 L CA 0.090 54.823 54.840 -0.180 0.000 0.880 332 L CB -0.447 41.564 42.059 -0.081 0.000 1.033 332 L HN 0.223 nan 8.230 nan 0.000 0.450 333 Q N -0.315 119.224 119.800 -0.434 0.000 2.460 333 Q HA -0.211 4.129 4.340 0.001 0.000 0.311 333 Q C 0.265 175.800 176.000 -0.776 0.000 1.396 333 Q CA 0.497 55.810 55.803 -0.816 0.000 0.838 333 Q CB -1.487 27.107 28.738 -0.241 0.000 1.140 333 Q HN 0.507 nan 8.270 nan 0.000 0.415 334 A N -0.007 122.401 122.820 -0.686 0.000 3.215 334 A HA 0.545 4.866 4.320 0.001 0.000 0.320 334 A C 0.461 177.814 177.584 -0.385 0.000 1.084 334 A CA -0.609 51.211 52.037 -0.361 0.000 0.969 334 A CB -0.314 18.601 19.000 -0.143 0.000 1.064 334 A HN 0.406 nan 8.150 nan 0.000 0.513 335 F N 0.309 120.241 119.950 -0.030 0.000 2.091 335 F HA -0.244 4.284 4.527 0.001 0.000 0.299 335 F C 2.831 178.585 175.800 -0.076 0.000 1.103 335 F CA 1.996 59.968 58.000 -0.046 0.000 1.228 335 F CB -0.409 38.571 39.000 -0.033 0.000 0.984 335 F HN 0.494 nan 8.300 nan 0.000 0.477 336 S N 0.269 116.022 115.700 0.089 0.000 2.374 336 S HA -0.259 4.212 4.470 0.001 0.000 0.227 336 S C 2.188 176.742 174.600 -0.076 0.000 1.037 336 S CA 1.327 59.535 58.200 0.013 0.000 1.024 336 S CB -0.573 62.627 63.200 0.001 0.000 0.861 336 S HN 0.331 nan 8.310 nan 0.000 0.456 337 A N 1.048 123.762 122.820 -0.177 0.000 1.968 337 A HA 0.390 4.711 4.320 0.001 0.000 0.217 337 A C 2.484 179.898 177.584 -0.283 0.000 1.169 337 A CA 1.532 53.356 52.037 -0.356 0.000 0.638 337 A CB -1.290 17.248 19.000 -0.769 0.000 0.812 337 A HN 0.818 nan 8.150 nan 0.000 0.446 338 A N 0.204 122.938 122.820 -0.143 0.000 1.902 338 A HA -0.109 4.211 4.320 0.001 0.000 0.217 338 A C 2.048 179.605 177.584 -0.046 0.000 1.181 338 A CA 1.580 53.609 52.037 -0.013 0.000 0.623 338 A CB -0.619 18.399 19.000 0.030 0.000 0.818 338 A HN 0.487 nan 8.150 nan 0.000 0.443 339 I N -0.829 119.693 120.570 -0.079 0.000 2.286 339 I HA -0.242 3.928 4.170 0.001 0.000 0.248 339 I C 2.463 178.530 176.117 -0.084 0.000 1.115 339 I CA 1.692 62.921 61.300 -0.117 0.000 1.392 339 I CB -0.254 37.672 38.000 -0.124 0.000 1.065 339 I HN 0.389 nan 8.210 nan 0.000 0.418 340 E N 0.609 120.763 120.200 -0.076 0.000 2.051 340 E HA -0.191 4.160 4.350 0.001 0.000 0.192 340 E C 2.313 178.875 176.600 -0.063 0.000 0.991 340 E CA 1.688 58.048 56.400 -0.067 0.000 0.799 340 E CB 0.006 29.665 29.700 -0.069 0.000 0.748 340 E HN 0.259 nan 8.360 nan 0.000 0.449 341 S N -0.731 114.958 115.700 -0.018 0.000 2.368 341 S HA -0.184 4.287 4.470 0.001 0.000 0.225 341 S C 2.084 176.657 174.600 -0.045 0.000 1.030 341 S CA 1.023 59.246 58.200 0.039 0.000 0.999 341 S CB -0.400 62.895 63.200 0.158 0.000 0.844 341 S HN 0.453 nan 8.310 nan 0.000 0.459 342 C N 2.168 121.437 119.300 -0.052 0.000 2.432 342 C HA -0.060 4.400 4.460 0.001 0.000 0.277 342 C C 2.637 177.567 174.990 -0.100 0.000 1.249 342 C CA 0.561 59.535 59.018 -0.074 0.000 1.725 342 C CB -1.551 26.135 27.740 -0.090 0.000 2.028 342 C HN 0.586 nan 8.230 nan 0.000 0.477 343 N N 1.066 119.704 118.700 -0.103 0.000 2.069 343 N HA -0.118 4.622 4.740 0.001 0.000 0.191 343 N C 1.754 177.173 175.510 -0.152 0.000 1.031 343 N CA 1.175 54.165 53.050 -0.101 0.000 0.852 343 N CB -0.432 38.008 38.487 -0.078 0.000 1.018 343 N HN 0.501 nan 8.380 nan 0.000 0.423 344 K N 1.356 121.612 120.400 -0.241 0.000 2.009 344 K HA -0.031 4.290 4.320 0.001 0.000 0.210 344 K C 2.056 178.406 176.600 -0.417 0.000 1.049 344 K CA 1.099 57.128 56.287 -0.430 0.000 0.929 344 K CB -0.749 31.246 32.500 -0.842 0.000 0.714 344 K HN 0.164 nan 8.250 nan 0.000 0.440 345 A N 1.674 124.293 122.820 -0.335 0.000 1.873 345 A HA -0.179 4.142 4.320 0.001 0.000 0.218 345 A C 2.401 179.934 177.584 -0.086 0.000 1.193 345 A CA 1.665 53.627 52.037 -0.126 0.000 0.629 345 A CB -0.892 18.085 19.000 -0.038 0.000 0.826 345 A HN 0.246 nan 8.150 nan 0.000 0.447 346 L N -0.790 120.382 121.223 -0.084 0.000 2.129 346 L HA -0.240 4.101 4.340 0.001 0.000 0.212 346 L C 2.442 179.282 176.870 -0.050 0.000 1.087 346 L CA 1.667 56.474 54.840 -0.054 0.000 0.757 346 L CB -0.605 41.425 42.059 -0.050 0.000 0.896 346 L HN 0.500 nan 8.230 nan 0.000 0.434 347 E N -0.253 119.903 120.200 -0.073 0.000 2.333 347 E HA -0.166 4.184 4.350 0.001 0.000 0.198 347 E C 2.153 178.732 176.600 -0.036 0.000 1.007 347 E CA 0.684 57.051 56.400 -0.056 0.000 0.845 347 E CB 0.089 29.744 29.700 -0.074 0.000 0.766 347 E HN 0.519 nan 8.360 nan 0.000 0.507 348 L N -0.213 120.991 121.223 -0.032 0.000 2.189 348 L HA 0.050 4.391 4.340 0.001 0.000 0.199 348 L C 0.739 177.610 176.870 0.002 0.000 1.074 348 L CA 0.516 55.354 54.840 -0.004 0.000 0.783 348 L CB 0.380 42.449 42.059 0.016 0.000 0.955 348 L HN -0.002 nan 8.230 nan 0.000 0.460 349 D N -0.933 119.466 120.400 -0.001 0.000 2.378 349 D HA 0.076 4.717 4.640 0.001 0.000 0.265 349 D C 1.003 177.308 176.300 0.008 0.000 1.229 349 D CA -0.111 53.894 54.000 0.009 0.000 0.914 349 D CB 0.926 41.735 40.800 0.015 0.000 1.140 349 D HN 0.037 nan 8.370 nan 0.000 0.516 350 S N 2.546 118.248 115.700 0.004 0.000 2.488 350 S HA -0.157 4.314 4.470 0.001 0.000 0.246 350 S C 1.082 175.693 174.600 0.017 0.000 0.992 350 S CA 0.573 58.774 58.200 0.002 0.000 0.963 350 S CB -0.139 63.059 63.200 -0.005 0.000 0.754 350 S HN 0.471 nan 8.310 nan 0.000 0.519 351 N N 1.407 120.131 118.700 0.041 0.000 2.205 351 N HA 0.104 4.845 4.740 0.001 0.000 0.201 351 N C -0.275 175.343 175.510 0.181 0.000 1.128 351 N CA -0.102 52.999 53.050 0.084 0.000 0.867 351 N CB -0.261 38.264 38.487 0.063 0.000 0.996 351 N HN 0.438 nan 8.380 nan 0.000 0.503 352 N N 2.456 121.216 118.700 0.100 0.000 2.332 352 N HA -0.126 4.614 4.740 0.001 0.000 0.274 352 N C 1.079 176.613 175.510 0.040 0.000 1.351 352 N CA 0.434 53.518 53.050 0.057 0.000 0.875 352 N CB 0.765 39.255 38.487 0.004 0.000 1.140 352 N HN 0.319 nan 8.380 nan 0.000 0.489 353 E N 3.965 124.114 120.200 -0.086 0.000 2.038 353 E HA -0.253 4.097 4.350 0.001 0.000 0.195 353 E C 1.277 177.800 176.600 -0.128 0.000 1.000 353 E CA 1.578 57.829 56.400 -0.249 0.000 0.803 353 E CB 0.198 29.377 29.700 -0.868 0.000 0.750 353 E HN 0.532 nan 8.360 nan 0.000 0.448 354 K N -0.506 119.814 120.400 -0.134 0.000 2.020 354 K HA -0.147 4.174 4.320 0.001 0.000 0.212 354 K C 2.058 178.618 176.600 -0.067 0.000 1.050 354 K CA 1.552 57.784 56.287 -0.091 0.000 0.929 354 K CB -0.571 31.872 32.500 -0.095 0.000 0.714 354 K HN 0.287 nan 8.250 nan 0.000 0.443 355 G N 0.752 109.516 108.800 -0.060 0.000 2.446 355 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 355 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 355 G C 1.471 176.329 174.900 -0.070 0.000 1.168 355 G CA 0.912 45.977 45.100 -0.058 0.000 0.771 355 G HN 0.119 nan 8.290 nan 0.000 0.551 356 L N 0.777 121.967 121.223 -0.056 0.000 1.970 356 L HA -0.138 4.203 4.340 0.001 0.000 0.212 356 L C 3.299 180.077 176.870 -0.154 0.000 1.071 356 L CA 1.632 56.422 54.840 -0.083 0.000 0.751 356 L CB -0.621 41.425 42.059 -0.022 0.000 0.889 356 L HN 0.204 nan 8.230 nan 0.000 0.432 357 S N -0.268 115.372 115.700 -0.100 0.000 2.365 357 S HA -0.238 4.233 4.470 0.001 0.000 0.225 357 S C 1.978 176.539 174.600 -0.064 0.000 1.039 357 S CA 1.545 59.698 58.200 -0.078 0.000 1.033 357 S CB -0.435 62.790 63.200 0.042 0.000 0.887 357 S HN 0.357 nan 8.310 nan 0.000 0.447 358 R N 0.825 121.299 120.500 -0.043 0.000 2.081 358 R HA 0.009 4.350 4.340 0.001 0.000 0.235 358 R C 2.629 178.890 176.300 -0.065 0.000 1.131 358 R CA 1.266 57.356 56.100 -0.016 0.000 0.960 358 R CB -0.293 29.995 30.300 -0.019 0.000 0.856 358 R HN 0.310 nan 8.270 nan 0.000 0.436 359 R N 0.510 120.926 120.500 -0.139 0.000 2.083 359 R HA -0.121 4.219 4.340 0.001 0.000 0.237 359 R C 2.336 178.450 176.300 -0.311 0.000 1.137 359 R CA 1.764 57.719 56.100 -0.241 0.000 0.951 359 R CB -0.553 29.610 30.300 -0.228 0.000 0.851 359 R HN 0.352 nan 8.270 nan 0.000 0.434 360 G N -0.013 108.586 108.800 -0.336 0.000 2.422 360 G HA2 -0.289 3.671 3.960 0.001 0.000 0.218 360 G HA3 -0.289 3.671 3.960 0.001 0.000 0.218 360 G C 1.260 176.129 174.900 -0.051 0.000 1.146 360 G CA 0.853 45.637 45.100 -0.526 0.000 0.769 360 G HN 0.345 nan 8.290 nan 0.000 0.547 361 E N 0.434 120.703 120.200 0.115 0.000 2.072 361 E HA 0.112 4.462 4.350 0.001 0.000 0.191 361 E C 2.778 179.460 176.600 0.137 0.000 0.985 361 E CA 1.099 57.676 56.400 0.296 0.000 0.801 361 E CB -0.335 29.504 29.700 0.232 0.000 0.750 361 E HN 0.314 nan 8.360 nan 0.000 0.452 362 A N 0.226 123.084 122.820 0.062 0.000 1.898 362 A HA -0.202 4.119 4.320 0.001 0.000 0.216 362 A C 1.862 179.414 177.584 -0.054 0.000 1.181 362 A CA 1.585 53.672 52.037 0.082 0.000 0.620 362 A CB -0.733 18.319 19.000 0.086 0.000 0.819 362 A HN 0.281 nan 8.150 nan 0.000 0.442 363 H N -0.422 118.631 119.070 -0.029 0.000 2.270 363 H HA -0.092 4.464 4.556 0.001 0.000 0.299 363 H C 2.139 177.377 175.328 -0.151 0.000 1.077 363 H CA 1.526 57.523 56.048 -0.086 0.000 1.294 363 H CB -0.827 28.900 29.762 -0.058 0.000 1.371 363 H HN 0.381 nan 8.280 nan 0.000 0.491 364 L N 0.471 121.762 121.223 0.113 0.000 2.043 364 L HA -0.225 4.115 4.340 0.001 0.000 0.212 364 L C 2.398 179.183 176.870 -0.142 0.000 1.075 364 L CA 1.497 56.361 54.840 0.041 0.000 0.752 364 L CB -0.561 41.628 42.059 0.217 0.000 0.891 364 L HN 0.243 nan 8.230 nan 0.000 0.432 365 A N -1.198 121.469 122.820 -0.256 0.000 2.070 365 A HA -0.121 4.200 4.320 0.001 0.000 0.220 365 A C 1.878 179.087 177.584 -0.625 0.000 1.159 365 A CA 1.559 53.261 52.037 -0.559 0.000 0.656 365 A CB -0.376 17.925 19.000 -1.165 0.000 0.800 365 A HN 0.362 nan 8.150 nan 0.000 0.453 366 V N 0.016 119.639 119.914 -0.484 0.000 3.542 366 V HA 0.053 4.173 4.120 0.001 0.000 0.296 366 V C 0.350 176.244 176.094 -0.335 0.000 1.364 366 V CA 0.494 62.589 62.300 -0.341 0.000 1.118 366 V CB -0.931 30.766 31.823 -0.209 0.000 0.972 366 V HN 0.678 nan 8.190 nan 0.000 0.430 367 N N 0.607 119.012 118.700 -0.491 0.000 2.850 367 N HA -0.169 4.571 4.740 0.001 0.000 0.249 367 N C 0.093 174.873 175.510 -1.218 0.000 1.060 367 N CA 0.942 53.394 53.050 -0.997 0.000 0.825 367 N CB -0.904 37.292 38.487 -0.485 0.000 1.132 367 N HN 0.441 nan 8.380 nan 0.000 0.564 368 D N 0.092 120.084 120.400 -0.681 0.000 2.631 368 D HA 0.202 4.843 4.640 0.001 0.000 0.227 368 D C 1.182 177.257 176.300 -0.376 0.000 1.146 368 D CA -0.361 53.374 54.000 -0.442 0.000 1.009 368 D CB -0.637 40.003 40.800 -0.266 0.000 1.057 368 D HN 0.220 nan 8.370 nan 0.000 0.509 369 F N 0.690 120.635 119.950 -0.009 0.000 2.095 369 F HA -0.173 4.355 4.527 0.001 0.000 0.298 369 F C 2.287 178.094 175.800 0.011 0.000 1.104 369 F CA 0.710 58.721 58.000 0.018 0.000 1.232 369 F CB -0.211 38.796 39.000 0.011 0.000 0.987 369 F HN 0.161 nan 8.300 nan 0.000 0.475 370 E N 0.879 121.167 120.200 0.147 0.000 2.049 370 E HA -0.212 4.139 4.350 0.001 0.000 0.198 370 E C 2.201 178.801 176.600 0.001 0.000 1.007 370 E CA 1.510 57.950 56.400 0.065 0.000 0.809 370 E CB -0.555 29.159 29.700 0.023 0.000 0.749 370 E HN 0.361 nan 8.360 nan 0.000 0.450 371 L N -0.118 121.035 121.223 -0.117 0.000 2.093 371 L HA -0.160 4.181 4.340 0.001 0.000 0.208 371 L C 2.385 179.213 176.870 -0.070 0.000 1.085 371 L CA 0.929 55.629 54.840 -0.234 0.000 0.755 371 L CB -0.496 41.136 42.059 -0.712 0.000 0.904 371 L HN 0.169 nan 8.230 nan 0.000 0.435 372 A N 0.294 123.139 122.820 0.042 0.000 1.845 372 A HA -0.252 4.068 4.320 0.001 0.000 0.215 372 A C 2.457 180.220 177.584 0.298 0.000 1.195 372 A CA 1.776 53.959 52.037 0.243 0.000 0.616 372 A CB -0.687 18.534 19.000 0.368 0.000 0.832 372 A HN 0.337 nan 8.150 nan 0.000 0.443 373 R N -0.108 120.568 120.500 0.294 0.000 2.133 373 R HA -0.203 4.137 4.340 0.001 0.000 0.247 373 R C 2.187 178.587 176.300 0.167 0.000 1.151 373 R CA 1.741 58.000 56.100 0.265 0.000 0.971 373 R CB -0.504 29.895 30.300 0.166 0.000 0.866 373 R HN 0.454 nan 8.270 nan 0.000 0.447 374 A N 1.149 124.020 122.820 0.085 0.000 1.902 374 A HA -0.181 4.140 4.320 0.001 0.000 0.217 374 A C 1.667 179.253 177.584 0.004 0.000 1.181 374 A CA 1.861 53.919 52.037 0.035 0.000 0.623 374 A CB -0.407 18.595 19.000 0.004 0.000 0.818 374 A HN 0.414 nan 8.150 nan 0.000 0.443 375 D N -0.848 119.513 120.400 -0.065 0.000 2.123 375 D HA -0.052 4.589 4.640 0.001 0.000 0.200 375 D C 1.663 177.824 176.300 -0.231 0.000 0.976 375 D CA 1.011 54.899 54.000 -0.186 0.000 0.831 375 D CB -0.487 40.130 40.800 -0.305 0.000 0.974 375 D HN 0.517 nan 8.370 nan 0.000 0.469 376 F N 1.276 121.268 119.950 0.069 0.000 2.171 376 F HA -0.103 4.425 4.527 0.001 0.000 0.300 376 F C 2.676 178.509 175.800 0.055 0.000 1.090 376 F CA 0.775 58.812 58.000 0.063 0.000 1.293 376 F CB -0.368 38.667 39.000 0.058 0.000 1.013 376 F HN -0.079 nan 8.300 nan 0.000 0.486 377 Q N 0.600 120.512 119.800 0.187 0.000 2.135 377 Q HA -0.237 4.103 4.340 0.001 0.000 0.204 377 Q C 2.313 178.353 176.000 0.067 0.000 0.981 377 Q CA 1.396 57.267 55.803 0.114 0.000 0.856 377 Q CB -0.054 28.735 28.738 0.085 0.000 0.902 377 Q HN 0.304 nan 8.270 nan 0.000 0.425 378 K N -0.367 120.057 120.400 0.041 0.000 2.116 378 K HA -0.051 4.269 4.320 0.001 0.000 0.203 378 K C 1.964 178.586 176.600 0.036 0.000 1.052 378 K CA 0.661 56.958 56.287 0.017 0.000 0.952 378 K CB 0.097 32.596 32.500 -0.002 0.000 0.729 378 K HN 0.096 nan 8.250 nan 0.000 0.446 379 V N 2.169 122.132 119.914 0.081 0.000 2.332 379 V HA -0.275 3.846 4.120 0.001 0.000 0.248 379 V C 2.423 178.619 176.094 0.170 0.000 1.055 379 V CA 1.258 63.665 62.300 0.179 0.000 1.038 379 V CB -0.317 31.616 31.823 0.184 0.000 0.651 379 V HN 0.280 nan 8.190 nan 0.000 0.450 380 L N -0.430 120.868 121.223 0.126 0.000 1.994 380 L HA -0.164 4.177 4.340 0.001 0.000 0.208 380 L C 2.670 179.556 176.870 0.026 0.000 1.071 380 L CA 1.909 56.805 54.840 0.094 0.000 0.745 380 L CB -1.642 40.469 42.059 0.086 0.000 0.892 380 L HN 0.401 nan 8.230 nan 0.000 0.431 381 Q N -0.440 119.358 119.800 -0.004 0.000 2.077 381 Q HA -0.223 4.118 4.340 0.001 0.000 0.206 381 Q C 2.387 178.306 176.000 -0.134 0.000 0.989 381 Q CA 1.542 57.314 55.803 -0.051 0.000 0.853 381 Q CB -0.457 28.252 28.738 -0.048 0.000 0.907 381 Q HN 0.484 nan 8.270 nan 0.000 0.418 382 L N -1.221 119.864 121.223 -0.230 0.000 2.027 382 L HA -0.130 4.210 4.340 0.001 0.000 0.206 382 L C 0.409 176.815 176.870 -0.773 0.000 1.074 382 L CA 0.981 55.468 54.840 -0.588 0.000 0.745 382 L CB -0.035 41.527 42.059 -0.828 0.000 0.898 382 L HN 0.187 nan 8.230 nan 0.000 0.433 383 Y N -1.747 118.563 120.300 0.017 0.000 2.787 383 Y HA 0.271 4.822 4.550 0.001 0.000 0.352 383 Y C -1.843 174.072 175.900 0.026 0.000 1.027 383 Y CA -2.039 56.072 58.100 0.019 0.000 1.219 383 Y CB 0.352 38.824 38.460 0.020 0.000 1.110 383 Y HN -0.060 nan 8.280 nan 0.000 0.614 384 P HA -0.154 nan 4.420 nan 0.000 0.215 384 P C 0.178 177.528 177.300 0.082 0.000 1.153 384 P CA 1.417 64.561 63.100 0.073 0.000 0.853 384 P CB 0.312 32.034 31.700 0.038 0.000 0.788 385 N N 0.790 119.542 118.700 0.088 0.000 3.243 385 N HA -0.003 4.738 4.740 0.001 0.000 0.310 385 N C -0.165 175.391 175.510 0.077 0.000 1.313 385 N CA 0.352 53.444 53.050 0.069 0.000 1.204 385 N CB -1.028 37.494 38.487 0.058 0.000 1.483 385 N HN 0.182 nan 8.380 nan 0.000 0.553 386 N N 1.589 120.342 118.700 0.088 0.000 2.518 386 N HA 0.076 4.816 4.740 0.001 0.000 0.254 386 N C 0.684 176.235 175.510 0.068 0.000 0.979 386 N CA -0.358 52.744 53.050 0.087 0.000 0.930 386 N CB 1.159 39.725 38.487 0.131 0.000 1.152 386 N HN -0.031 nan 8.380 nan 0.000 0.505 387 K N 3.203 123.632 120.400 0.048 0.000 1.978 387 K HA -0.083 4.237 4.320 0.001 0.000 0.214 387 K C 1.897 178.514 176.600 0.029 0.000 1.049 387 K CA 1.743 58.049 56.287 0.032 0.000 0.939 387 K CB -1.016 31.498 32.500 0.024 0.000 0.721 387 K HN 0.428 nan 8.250 nan 0.000 0.441 388 A N 1.576 124.421 122.820 0.041 0.000 1.869 388 A HA -0.185 4.135 4.320 0.001 0.000 0.218 388 A C 2.545 180.137 177.584 0.014 0.000 1.203 388 A CA 3.024 55.082 52.037 0.034 0.000 0.638 388 A CB -1.479 17.573 19.000 0.085 0.000 0.831 388 A HN 0.454 nan 8.150 nan 0.000 0.450 389 A N -0.215 122.684 122.820 0.132 0.000 1.852 389 A HA -0.305 4.016 4.320 0.001 0.000 0.217 389 A C 2.124 179.728 177.584 0.033 0.000 1.215 389 A CA 2.805 54.968 52.037 0.210 0.000 0.641 389 A CB -0.839 18.332 19.000 0.285 0.000 0.838 389 A HN 0.615 nan 8.150 nan 0.000 0.450 390 K N -1.385 119.042 120.400 0.046 0.000 2.077 390 K HA -0.213 4.108 4.320 0.001 0.000 0.213 390 K C 2.038 178.610 176.600 -0.046 0.000 1.051 390 K CA 2.364 58.658 56.287 0.011 0.000 0.929 390 K CB -0.475 32.036 32.500 0.018 0.000 0.715 390 K HN 0.543 nan 8.250 nan 0.000 0.451 391 T N 0.800 115.311 114.554 -0.071 0.000 2.732 391 T HA -0.094 4.256 4.350 0.001 0.000 0.261 391 T C 1.775 176.362 174.700 -0.189 0.000 1.040 391 T CA 1.011 63.051 62.100 -0.100 0.000 1.145 391 T CB -0.192 68.630 68.868 -0.077 0.000 0.866 391 T HN 0.253 nan 8.240 nan 0.000 0.427 392 Q N 0.872 120.469 119.800 -0.338 0.000 2.096 392 Q HA -0.019 4.322 4.340 0.001 0.000 0.204 392 Q C 2.388 178.049 176.000 -0.565 0.000 0.982 392 Q CA 1.004 56.432 55.803 -0.625 0.000 0.850 392 Q CB -0.901 27.033 28.738 -1.340 0.000 0.901 392 Q HN 0.449 nan 8.270 nan 0.000 0.422 393 L N 0.109 121.087 121.223 -0.407 0.000 2.043 393 L HA -0.250 4.091 4.340 0.001 0.000 0.212 393 L C 2.190 179.010 176.870 -0.082 0.000 1.075 393 L CA 1.520 56.291 54.840 -0.115 0.000 0.752 393 L CB -0.482 41.590 42.059 0.021 0.000 0.891 393 L HN 0.197 nan 8.230 nan 0.000 0.432 394 A N -0.335 122.428 122.820 -0.095 0.000 1.859 394 A HA -0.236 4.085 4.320 0.001 0.000 0.217 394 A C 2.169 179.703 177.584 -0.083 0.000 1.198 394 A CA 2.440 54.434 52.037 -0.071 0.000 0.629 394 A CB -1.146 17.814 19.000 -0.067 0.000 0.830 394 A HN 0.349 nan 8.150 nan 0.000 0.446 395 V N -0.284 119.567 119.914 -0.104 0.000 2.250 395 V HA -0.439 3.681 4.120 0.001 0.000 0.253 395 V C 2.655 178.689 176.094 -0.099 0.000 1.065 395 V CA 2.269 64.511 62.300 -0.096 0.000 1.039 395 V CB -1.871 29.899 31.823 -0.089 0.000 0.647 395 V HN 0.712 nan 8.190 nan 0.000 0.446 396 C N -0.347 118.925 119.300 -0.048 0.000 2.398 396 C HA -0.201 4.259 4.460 0.001 0.000 0.276 396 C C 2.959 177.903 174.990 -0.076 0.000 1.222 396 C CA 1.155 60.182 59.018 0.014 0.000 1.746 396 C CB -1.242 26.580 27.740 0.137 0.000 2.039 396 C HN 0.620 nan 8.230 nan 0.000 0.470 397 Q N 0.304 120.071 119.800 -0.054 0.000 2.050 397 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 397 Q C 2.242 178.177 176.000 -0.107 0.000 0.980 397 Q CA 1.374 57.140 55.803 -0.061 0.000 0.840 397 Q CB -0.803 27.912 28.738 -0.039 0.000 0.898 397 Q HN 0.696 nan 8.270 nan 0.000 0.424 398 Q N 0.707 120.435 119.800 -0.119 0.000 2.030 398 Q HA -0.155 4.186 4.340 0.001 0.000 0.204 398 Q C 2.052 177.931 176.000 -0.203 0.000 0.986 398 Q CA 1.308 57.031 55.803 -0.132 0.000 0.843 398 Q CB 0.030 28.700 28.738 -0.113 0.000 0.904 398 Q HN 0.250 nan 8.270 nan 0.000 0.420 399 R N 0.139 120.440 120.500 -0.332 0.000 2.073 399 R HA -0.053 4.288 4.340 0.001 0.000 0.234 399 R C 2.423 178.416 176.300 -0.512 0.000 1.134 399 R CA 0.957 56.724 56.100 -0.556 0.000 0.952 399 R CB -0.862 28.751 30.300 -1.146 0.000 0.850 399 R HN 0.392 nan 8.270 nan 0.000 0.433 400 I N 0.662 120.977 120.570 -0.425 0.000 2.361 400 I HA -0.245 3.925 4.170 0.001 0.000 0.251 400 I C 2.894 178.939 176.117 -0.120 0.000 1.133 400 I CA 0.900 62.079 61.300 -0.202 0.000 1.413 400 I CB -0.266 37.687 38.000 -0.079 0.000 1.073 400 I HN 0.138 nan 8.210 nan 0.000 0.424 401 R N 1.430 121.856 120.500 -0.123 0.000 2.070 401 R HA -0.148 4.193 4.340 0.001 0.000 0.233 401 R C 2.385 178.639 176.300 -0.076 0.000 1.137 401 R CA 1.552 57.604 56.100 -0.080 0.000 0.945 401 R CB -0.251 30.003 30.300 -0.076 0.000 0.845 401 R HN 0.293 nan 8.270 nan 0.000 0.430 402 R N 0.397 120.835 120.500 -0.102 0.000 2.080 402 R HA -0.187 4.154 4.340 0.001 0.000 0.236 402 R C 2.494 178.760 176.300 -0.057 0.000 1.137 402 R CA 1.934 57.986 56.100 -0.079 0.000 0.943 402 R CB -0.545 29.697 30.300 -0.097 0.000 0.846 402 R HN 0.433 nan 8.270 nan 0.000 0.431 403 Q N 0.803 120.557 119.800 -0.077 0.000 2.118 403 Q HA -0.231 4.109 4.340 0.001 0.000 0.211 403 Q C 2.166 178.173 176.000 0.011 0.000 0.998 403 Q CA 1.833 57.623 55.803 -0.022 0.000 0.872 403 Q CB -0.172 28.560 28.738 -0.011 0.000 0.925 403 Q HN 0.341 nan 8.270 nan 0.000 0.414 404 L N -0.375 120.848 121.223 -0.001 0.000 2.056 404 L HA -0.168 4.172 4.340 0.001 0.000 0.207 404 L C 2.564 179.448 176.870 0.023 0.000 1.078 404 L CA 1.002 55.851 54.840 0.015 0.000 0.749 404 L CB -0.634 41.424 42.059 -0.003 0.000 0.901 404 L HN 0.272 nan 8.230 nan 0.000 0.433 405 A N 0.141 122.964 122.820 0.004 0.000 1.908 405 A HA -0.230 4.091 4.320 0.001 0.000 0.218 405 A C 2.393 179.990 177.584 0.021 0.000 1.181 405 A CA 1.691 53.733 52.037 0.007 0.000 0.627 405 A CB -0.491 18.504 19.000 -0.008 0.000 0.818 405 A HN 0.313 nan 8.150 nan 0.000 0.445 406 R N -0.573 119.939 120.500 0.019 0.000 2.096 406 R HA -0.142 4.199 4.340 0.001 0.000 0.229 406 R C 2.262 178.592 176.300 0.049 0.000 1.134 406 R CA 1.664 57.778 56.100 0.023 0.000 0.917 406 R CB -0.554 29.757 30.300 0.018 0.000 0.832 406 R HN 0.663 nan 8.270 nan 0.000 0.430 407 E N 0.650 120.901 120.200 0.086 0.000 2.086 407 E HA -0.327 4.023 4.350 0.001 0.000 0.205 407 E C 2.038 178.805 176.600 0.278 0.000 1.027 407 E CA 1.832 58.344 56.400 0.187 0.000 0.830 407 E CB -0.144 29.704 29.700 0.246 0.000 0.751 407 E HN 0.200 nan 8.360 nan 0.000 0.456 408 K N 1.232 121.747 120.400 0.191 0.000 2.020 408 K HA -0.221 4.099 4.320 0.001 0.000 0.212 408 K C 1.970 178.658 176.600 0.148 0.000 1.050 408 K CA 1.885 58.277 56.287 0.174 0.000 0.929 408 K CB 0.042 32.584 32.500 0.069 0.000 0.714 408 K HN -0.046 nan 8.250 nan 0.000 0.443 409 K N 0.293 120.741 120.400 0.079 0.000 2.147 409 K HA -0.167 4.154 4.320 0.001 0.000 0.205 409 K C 2.134 178.753 176.600 0.033 0.000 1.049 409 K CA 1.249 57.566 56.287 0.048 0.000 0.936 409 K CB -0.261 32.254 32.500 0.024 0.000 0.722 409 K HN 0.147 nan 8.250 nan 0.000 0.446 410 L N 0.530 121.752 121.223 -0.002 0.000 1.989 410 L HA -0.218 4.123 4.340 0.001 0.000 0.211 410 L C 2.017 178.773 176.870 -0.190 0.000 1.071 410 L CA 1.781 56.542 54.840 -0.132 0.000 0.749 410 L CB -0.610 41.299 42.059 -0.251 0.000 0.890 410 L HN 0.105 nan 8.230 nan 0.000 0.431 411 Y N -0.251 120.070 120.300 0.035 0.000 2.181 411 Y HA -0.145 4.406 4.550 0.001 0.000 0.288 411 Y C 2.556 178.511 175.900 0.092 0.000 1.146 411 Y CA 1.368 59.502 58.100 0.055 0.000 1.164 411 Y CB -1.113 37.364 38.460 0.028 0.000 0.982 411 Y HN 0.329 nan 8.280 nan 0.000 0.515 412 A N 0.905 123.835 122.820 0.184 0.000 1.873 412 A HA -0.265 4.056 4.320 0.001 0.000 0.218 412 A C 2.086 179.776 177.584 0.178 0.000 1.193 412 A CA 2.229 54.356 52.037 0.150 0.000 0.629 412 A CB -0.842 18.209 19.000 0.086 0.000 0.826 412 A HN 0.479 nan 8.150 nan 0.000 0.447 413 N N -0.497 118.259 118.700 0.093 0.000 2.166 413 N HA -0.104 4.637 4.740 0.001 0.000 0.186 413 N C 1.748 177.291 175.510 0.055 0.000 1.019 413 N CA 1.615 54.701 53.050 0.062 0.000 0.856 413 N CB -0.454 38.042 38.487 0.014 0.000 0.993 413 N HN 0.575 nan 8.380 nan 0.000 0.426 414 M N -0.472 119.155 119.600 0.045 0.000 2.132 414 M HA -0.095 4.385 4.480 0.001 0.000 0.263 414 M C 1.898 178.250 176.300 0.088 0.000 1.065 414 M CA 1.055 56.372 55.300 0.028 0.000 1.122 414 M CB -0.278 32.309 32.600 -0.022 0.000 1.365 414 M HN 0.015 nan 8.290 nan 0.000 0.411 415 F N 1.836 121.802 119.950 0.027 0.000 2.026 415 F HA -0.257 4.271 4.527 0.001 0.000 0.296 415 F C 2.372 178.184 175.800 0.020 0.000 1.133 415 F CA 1.865 59.888 58.000 0.038 0.000 1.188 415 F CB -0.402 38.630 39.000 0.053 0.000 0.968 415 F HN 0.074 nan 8.300 nan 0.000 0.476 416 E N 0.352 120.594 120.200 0.070 0.000 2.049 416 E HA -0.284 4.067 4.350 0.001 0.000 0.198 416 E C 2.398 178.927 176.600 -0.117 0.000 1.007 416 E CA 1.333 57.702 56.400 -0.053 0.000 0.809 416 E CB -0.739 29.016 29.700 0.093 0.000 0.749 416 E HN 0.325 nan 8.360 nan 0.000 0.450 417 R N 1.317 121.784 120.500 -0.055 0.000 2.127 417 R HA -0.108 4.233 4.340 0.001 0.000 0.238 417 R C 2.415 178.658 176.300 -0.094 0.000 1.134 417 R CA 0.850 56.915 56.100 -0.058 0.000 0.975 417 R CB -0.658 29.623 30.300 -0.032 0.000 0.865 417 R HN 0.247 nan 8.270 nan 0.000 0.447 418 L N 0.082 121.226 121.223 -0.132 0.000 2.027 418 L HA -0.135 4.206 4.340 0.001 0.000 0.206 418 L C 2.635 179.383 176.870 -0.204 0.000 1.074 418 L CA 1.409 56.158 54.840 -0.152 0.000 0.745 418 L CB -0.620 41.346 42.059 -0.155 0.000 0.898 418 L HN 0.229 nan 8.230 nan 0.000 0.433 419 A N -0.436 122.181 122.820 -0.338 0.000 1.940 419 A HA -0.286 4.035 4.320 0.001 0.000 0.219 419 A C 2.183 179.670 177.584 -0.162 0.000 1.176 419 A CA 1.974 53.830 52.037 -0.302 0.000 0.631 419 A CB -0.546 18.211 19.000 -0.406 0.000 0.814 419 A HN 0.523 nan 8.150 nan 0.000 0.446 420 E N -0.262 119.860 120.200 -0.131 0.000 2.005 420 E HA -0.246 4.105 4.350 0.001 0.000 0.198 420 E C 1.897 178.457 176.600 -0.066 0.000 1.010 420 E CA 1.367 57.720 56.400 -0.079 0.000 0.825 420 E CB -0.244 29.419 29.700 -0.061 0.000 0.769 420 E HN 0.570 nan 8.360 nan 0.000 0.456 421 E N 0.445 120.606 120.200 -0.064 0.000 2.169 421 E HA -0.275 4.076 4.350 0.001 0.000 0.202 421 E C 1.975 178.545 176.600 -0.049 0.000 1.016 421 E CA 1.289 57.659 56.400 -0.050 0.000 0.817 421 E CB -0.247 29.425 29.700 -0.048 0.000 0.736 421 E HN 0.447 nan 8.360 nan 0.000 0.462 422 E N 0.487 120.648 120.200 -0.065 0.000 2.017 422 E HA -0.203 4.147 4.350 0.001 0.000 0.193 422 E C 1.825 178.398 176.600 -0.045 0.000 0.997 422 E CA 1.251 57.615 56.400 -0.058 0.000 0.804 422 E CB 0.054 29.706 29.700 -0.080 0.000 0.757 422 E HN 0.141 nan 8.360 nan 0.000 0.448 423 N N 0.969 119.639 118.700 -0.049 0.000 2.036 423 N HA -0.203 4.538 4.740 0.001 0.000 0.195 423 N C 1.706 177.200 175.510 -0.027 0.000 1.037 423 N CA 1.348 54.377 53.050 -0.035 0.000 0.855 423 N CB -0.535 37.932 38.487 -0.034 0.000 1.033 423 N HN 0.029 nan 8.380 nan 0.000 0.423 424 K N 1.087 121.470 120.400 -0.028 0.000 2.173 424 K HA -0.004 4.316 4.320 0.001 0.000 0.207 424 K C 1.211 177.799 176.600 -0.020 0.000 1.046 424 K CA 1.176 57.450 56.287 -0.022 0.000 0.929 424 K CB -0.610 31.877 32.500 -0.023 0.000 0.720 424 K HN 0.227 nan 8.250 nan 0.000 0.453 425 A N 0.424 123.230 122.820 -0.023 0.000 2.247 425 A HA -0.057 4.264 4.320 0.001 0.000 0.205 425 A C 0.062 177.637 177.584 -0.016 0.000 1.261 425 A CA 0.657 52.683 52.037 -0.020 0.000 0.853 425 A CB -0.398 18.588 19.000 -0.022 0.000 0.793 425 A HN 0.211 nan 8.150 nan 0.000 0.487 426 K N 0.756 121.147 120.400 -0.015 0.000 2.847 426 K HA 0.479 4.799 4.320 0.001 0.000 0.213 426 K C 0.145 176.739 176.600 -0.010 0.000 1.174 426 K CA -0.108 56.172 56.287 -0.012 0.000 1.095 426 K CB 0.764 33.257 32.500 -0.012 0.000 1.581 426 K HN 0.384 nan 8.250 nan 0.000 0.514 427 A N 0.000 122.814 122.820 -0.009 0.000 2.254 427 A HA 0.000 4.321 4.320 0.001 0.000 0.244 427 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 427 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 427 A HN 0.000 nan 8.150 nan 0.000 0.486