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 3cbm_1_A DATA FIRST_RESID 116 DATA SEQUENCE HGVCWIYYPD GGSLVGEVNE DGEMTGEKIA YVYPDERTAL YGKFIDGEMI DATA SEQUENCE EGKLATLMST EEGRPHFELM PGNSVYHFDK STSSCISTNA LLPDPYESER DATA SEQUENCE VYVAESLISS AGEGLFSKVA VGPNTVMSFY NGVRITHQEV DSRDWALNGN DATA SEQUENCE TLSLDEETVI DVPEPYNHVS KYCASLGHKA NHSFTPNCIY DMFVHPRFGP DATA SEQUENCE IKCIRTLRAV EADEELTVAY GYDHSPXXXX XXEAPEWYQV ELKAFQATQ 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 116 H HA 0.000 nan 4.556 nan 0.000 0.296 116 H C 0.000 175.340 175.328 0.020 0.000 0.993 116 H CA 0.000 56.058 56.048 0.016 0.000 1.023 116 H CB 0.000 29.775 29.762 0.022 0.000 1.292 117 G N 2.423 111.352 108.800 0.216 0.000 2.655 117 G HA2 0.462 4.433 3.960 0.018 0.000 0.334 117 G HA3 0.462 4.433 3.960 0.018 0.000 0.334 117 G C -0.175 174.810 174.900 0.143 0.000 1.099 117 G CA -0.295 44.895 45.100 0.151 0.000 1.075 117 G HN 0.210 nan 8.290 nan 0.000 0.463 118 V N 1.799 121.825 119.914 0.186 0.000 2.637 118 V HA 0.253 4.384 4.120 0.018 0.000 0.296 118 V C 0.547 176.692 176.094 0.085 0.000 1.046 118 V CA -0.579 61.789 62.300 0.114 0.000 1.066 118 V CB 1.030 32.945 31.823 0.153 0.000 0.968 118 V HN 0.748 nan 8.190 nan 0.000 0.483 119 C N 6.413 125.692 119.300 -0.034 0.000 2.455 119 C HA 0.771 5.241 4.460 0.018 0.000 0.320 119 C C -1.171 173.746 174.990 -0.122 0.000 1.226 119 C CA -0.832 58.190 59.018 0.007 0.000 1.569 119 C CB 0.471 28.198 27.740 -0.022 0.000 2.200 119 C HN 0.896 nan 8.230 nan 0.000 0.491 120 W N 5.739 127.010 121.300 -0.048 0.000 2.532 120 W HA 0.697 5.367 4.660 0.017 0.000 0.321 120 W C -0.389 176.040 176.519 -0.150 0.000 1.037 120 W CA -0.698 56.570 57.345 -0.127 0.000 1.220 120 W CB 1.124 30.561 29.460 -0.038 0.000 1.361 120 W HN 0.462 nan 8.180 nan 0.000 0.468 121 I N 4.308 124.812 120.570 -0.110 0.000 2.382 121 I HA 0.237 4.418 4.170 0.018 0.000 0.285 121 I C -1.006 174.879 176.117 -0.386 0.000 1.007 121 I CA -1.093 60.090 61.300 -0.195 0.000 1.142 121 I CB 0.706 38.537 38.000 -0.282 0.000 1.289 121 I HN 0.267 nan 8.210 nan 0.000 0.453 122 Y N 5.253 125.438 120.300 -0.192 0.000 2.323 122 Y HA 0.407 4.968 4.550 0.018 0.000 0.331 122 Y C -0.144 175.602 175.900 -0.256 0.000 1.092 122 Y CA -0.205 57.793 58.100 -0.169 0.000 1.150 122 Y CB 1.001 39.437 38.460 -0.040 0.000 1.200 122 Y HN 0.349 nan 8.280 nan 0.000 0.472 123 Y N 3.497 123.871 120.300 0.123 0.000 2.354 123 Y HA 0.236 4.797 4.550 0.018 0.000 0.322 123 Y C -1.290 174.647 175.900 0.062 0.000 1.253 123 Y CA -2.231 55.896 58.100 0.044 0.000 1.272 123 Y CB 0.349 38.775 38.460 -0.056 0.000 1.255 123 Y HN 0.498 nan 8.280 nan 0.000 0.500 124 P HA -0.185 nan 4.420 nan 0.000 0.218 124 P C 0.427 177.810 177.300 0.138 0.000 1.146 124 P CA 1.866 65.048 63.100 0.136 0.000 0.813 124 P CB 0.059 31.827 31.700 0.114 0.000 0.778 125 D N -2.549 117.923 120.400 0.120 0.000 2.363 125 D HA 0.072 4.722 4.640 0.018 0.000 0.220 125 D C 1.483 177.904 176.300 0.201 0.000 0.994 125 D CA 0.938 55.017 54.000 0.131 0.000 0.890 125 D CB -0.727 40.052 40.800 -0.035 0.000 0.906 125 D HN 0.229 nan 8.370 nan 0.000 0.530 126 G N -1.049 107.876 108.800 0.208 0.000 2.238 126 G HA2 -0.150 3.820 3.960 0.018 0.000 0.217 126 G HA3 -0.150 3.820 3.960 0.018 0.000 0.217 126 G C 0.686 175.756 174.900 0.283 0.000 0.996 126 G CA -0.123 45.131 45.100 0.257 0.000 0.632 126 G HN 0.774 nan 8.290 nan 0.000 0.503 127 G N -0.012 108.915 108.800 0.212 0.000 2.616 127 G HA2 0.717 4.687 3.960 0.018 0.000 0.268 127 G HA3 0.717 4.687 3.960 0.018 0.000 0.268 127 G C 0.232 175.196 174.900 0.106 0.000 1.213 127 G CA 1.102 46.258 45.100 0.093 0.000 0.926 127 G HN 1.805 nan 8.290 nan 0.000 0.523 128 S N -1.402 114.160 115.700 -0.231 0.000 2.588 128 S HA 0.607 5.088 4.470 0.018 0.000 0.269 128 S C -1.623 172.801 174.600 -0.292 0.000 1.157 128 S CA -0.844 57.167 58.200 -0.315 0.000 0.824 128 S CB 1.789 64.514 63.200 -0.791 0.000 1.126 128 S HN 0.534 nan 8.310 nan 0.000 0.464 129 L N 1.402 122.458 121.223 -0.279 0.000 2.341 129 L HA 0.877 5.228 4.340 0.018 0.000 0.278 129 L C -0.759 175.861 176.870 -0.417 0.000 1.005 129 L CA -0.558 54.118 54.840 -0.273 0.000 0.818 129 L CB 1.624 43.578 42.059 -0.175 0.000 1.259 129 L HN 0.831 nan 8.230 nan 0.000 0.418 130 V N 3.662 123.256 119.914 -0.534 0.000 2.888 130 V HA 1.031 5.162 4.120 0.018 0.000 0.309 130 V C -0.397 175.374 176.094 -0.539 0.000 1.114 130 V CA 0.545 62.394 62.300 -0.751 0.000 0.940 130 V CB 1.610 32.577 31.823 -1.427 0.000 1.021 130 V HN 0.938 nan 8.190 nan 0.000 0.426 131 G N 4.454 112.984 108.800 -0.449 0.000 2.337 131 G HA2 0.269 4.240 3.960 0.018 0.000 0.298 131 G HA3 0.269 4.240 3.960 0.018 0.000 0.298 131 G C -1.526 173.267 174.900 -0.179 0.000 1.335 131 G CA -0.752 44.190 45.100 -0.263 0.000 0.875 131 G HN 0.771 nan 8.290 nan 0.000 0.579 132 E N -0.190 119.932 120.200 -0.130 0.000 2.227 132 E HA 0.460 4.820 4.350 0.018 0.000 0.282 132 E C 0.735 177.279 176.600 -0.093 0.000 1.015 132 E CA -0.702 55.638 56.400 -0.099 0.000 0.823 132 E CB 2.277 31.892 29.700 -0.140 0.000 1.081 132 E HN 0.740 nan 8.360 nan 0.000 0.396 133 V N 0.991 120.864 119.914 -0.067 0.000 2.953 133 V HA 0.217 4.348 4.120 0.018 0.000 0.304 133 V C 0.464 176.530 176.094 -0.047 0.000 1.073 133 V CA -1.027 61.238 62.300 -0.058 0.000 1.064 133 V CB 1.078 32.875 31.823 -0.043 0.000 1.047 133 V HN 0.749 nan 8.190 nan 0.000 0.478 134 N N 1.780 120.455 118.700 -0.041 0.000 2.366 134 N HA 0.234 4.985 4.740 0.018 0.000 0.277 134 N C 1.100 176.595 175.510 -0.024 0.000 1.275 134 N CA 0.289 53.319 53.050 -0.034 0.000 0.964 134 N CB 0.437 38.906 38.487 -0.031 0.000 1.167 134 N HN 0.902 nan 8.380 nan 0.000 0.568 135 E N -1.490 118.698 120.200 -0.020 0.000 2.209 135 E HA -0.167 4.194 4.350 0.018 0.000 0.196 135 E C 1.705 178.298 176.600 -0.013 0.000 0.993 135 E CA 2.280 58.672 56.400 -0.014 0.000 0.819 135 E CB -1.806 27.887 29.700 -0.012 0.000 0.745 135 E HN 0.857 nan 8.360 nan 0.000 0.477 136 D N -1.342 119.049 120.400 -0.015 0.000 2.323 136 D HA 0.349 4.999 4.640 0.018 0.000 0.209 136 D C 1.681 177.971 176.300 -0.015 0.000 0.973 136 D CA 1.138 55.129 54.000 -0.014 0.000 0.874 136 D CB -0.275 40.516 40.800 -0.015 0.000 0.930 136 D HN 1.375 nan 8.370 nan 0.000 0.521 137 G N -1.717 107.072 108.800 -0.019 0.000 2.203 137 G HA2 0.369 4.340 3.960 0.018 0.000 0.231 137 G HA3 0.369 4.340 3.960 0.018 0.000 0.231 137 G C 0.010 174.893 174.900 -0.028 0.000 1.058 137 G CA 1.057 46.144 45.100 -0.021 0.000 0.781 137 G HN 1.399 nan 8.290 nan 0.000 0.496 138 E N 0.707 120.887 120.200 -0.033 0.000 2.288 138 E HA 0.788 5.149 4.350 0.018 0.000 0.268 138 E C 0.533 177.104 176.600 -0.050 0.000 0.885 138 E CA -0.995 55.382 56.400 -0.038 0.000 0.767 138 E CB 0.797 30.480 29.700 -0.030 0.000 1.220 138 E HN 0.371 nan 8.360 nan 0.000 0.427 139 M N 2.802 122.366 119.600 -0.061 0.000 3.268 139 M HA 0.180 4.670 4.480 0.018 0.000 0.249 139 M C -0.556 175.719 176.300 -0.043 0.000 1.527 139 M CA 0.348 55.596 55.300 -0.086 0.000 1.645 139 M CB -1.534 30.991 32.600 -0.124 0.000 1.193 139 M HN 0.504 nan 8.290 nan 0.000 0.534 140 T N 0.921 115.451 114.554 -0.041 0.000 2.840 140 T HA 0.810 5.171 4.350 0.018 0.000 0.287 140 T C 0.403 175.084 174.700 -0.032 0.000 0.991 140 T CA -0.592 61.498 62.100 -0.017 0.000 0.964 140 T CB 2.113 70.969 68.868 -0.020 0.000 0.954 140 T HN 0.827 nan 8.240 nan 0.000 0.438 141 G N 1.781 110.569 108.800 -0.019 0.000 2.317 141 G HA2 0.297 4.268 3.960 0.018 0.000 0.293 141 G HA3 0.297 4.268 3.960 0.018 0.000 0.293 141 G C -0.656 174.213 174.900 -0.051 0.000 1.287 141 G CA -0.725 44.348 45.100 -0.044 0.000 0.850 141 G HN 0.503 nan 8.290 nan 0.000 0.515 142 E N -0.489 119.660 120.200 -0.086 0.000 2.481 142 E HA 0.161 4.522 4.350 0.018 0.000 0.198 142 E C 0.472 176.902 176.600 -0.284 0.000 1.027 142 E CA 0.242 56.563 56.400 -0.131 0.000 0.900 142 E CB 0.377 30.023 29.700 -0.090 0.000 0.993 142 E HN 0.299 nan 8.360 nan 0.000 0.482 143 K N 1.072 121.315 120.400 -0.262 0.000 2.934 143 K HA 0.239 4.569 4.320 0.018 0.000 0.210 143 K C -0.505 175.928 176.600 -0.279 0.000 1.122 143 K CA -0.173 55.897 56.287 -0.361 0.000 1.033 143 K CB 1.005 33.517 32.500 0.021 0.000 0.779 143 K HN -0.048 nan 8.250 nan 0.000 0.459 144 I N 1.283 121.625 120.570 -0.378 0.000 2.676 144 I HA 0.556 4.737 4.170 0.018 0.000 0.309 144 I C 0.154 175.875 176.117 -0.661 0.000 0.990 144 I CA -0.914 60.102 61.300 -0.473 0.000 1.168 144 I CB 1.493 39.173 38.000 -0.535 0.000 1.343 144 I HN 0.110 nan 8.210 nan 0.000 0.482 145 A N 4.338 126.707 122.820 -0.751 0.000 2.549 145 A HA 0.570 4.900 4.320 0.018 0.000 0.297 145 A C -1.824 175.456 177.584 -0.508 0.000 1.061 145 A CA -0.515 51.164 52.037 -0.597 0.000 0.690 145 A CB 1.496 20.121 19.000 -0.626 0.000 1.287 145 A HN 0.589 nan 8.150 nan 0.000 0.402 146 Y N 1.923 122.034 120.300 -0.315 0.000 2.330 146 Y HA 0.614 5.175 4.550 0.018 0.000 0.336 146 Y C -0.967 174.868 175.900 -0.108 0.000 1.036 146 Y CA -0.654 57.327 58.100 -0.199 0.000 1.125 146 Y CB 1.534 39.921 38.460 -0.121 0.000 1.194 146 Y HN 0.490 nan 8.280 nan 0.000 0.469 147 V N 7.773 127.167 119.914 -0.867 0.000 2.417 147 V HA 0.249 4.379 4.120 0.018 0.000 0.291 147 V C -0.551 175.113 176.094 -0.716 0.000 1.024 147 V CA -0.976 61.066 62.300 -0.430 0.000 0.861 147 V CB 0.609 32.422 31.823 -0.016 0.000 0.985 147 V HN 0.752 nan 8.190 nan 0.000 0.436 148 Y N 5.396 125.539 120.300 -0.261 0.000 2.335 148 Y HA 0.130 4.691 4.550 0.018 0.000 0.348 148 Y C -1.084 174.839 175.900 0.038 0.000 1.280 148 Y CA -0.905 57.162 58.100 -0.056 0.000 1.504 148 Y CB 0.117 38.605 38.460 0.046 0.000 1.366 148 Y HN 0.461 nan 8.280 nan 0.000 0.621 149 P HA -0.156 nan 4.420 nan 0.000 0.223 149 P C 0.407 177.903 177.300 0.326 0.000 1.144 149 P CA 1.753 65.037 63.100 0.307 0.000 0.783 149 P CB 0.039 31.953 31.700 0.356 0.000 0.771 150 D N -0.774 119.878 120.400 0.420 0.000 2.349 150 D HA -0.100 4.551 4.640 0.018 0.000 0.224 150 D C 0.326 176.777 176.300 0.251 0.000 1.029 150 D CA 0.094 54.302 54.000 0.347 0.000 0.879 150 D CB -1.017 40.016 40.800 0.387 0.000 0.906 150 D HN 0.143 nan 8.370 nan 0.000 0.528 151 E N -0.837 119.516 120.200 0.254 0.000 2.539 151 E HA -0.316 4.045 4.350 0.018 0.000 0.253 151 E C 0.920 177.637 176.600 0.195 0.000 1.145 151 E CA 0.770 57.298 56.400 0.215 0.000 0.738 151 E CB -0.923 28.880 29.700 0.171 0.000 1.308 151 E HN 0.498 nan 8.360 nan 0.000 0.409 152 R N -0.789 119.848 120.500 0.228 0.000 3.062 152 R HA 0.054 4.405 4.340 0.018 0.000 0.161 152 R C -0.041 176.405 176.300 0.245 0.000 0.778 152 R CA 0.524 56.742 56.100 0.196 0.000 1.168 152 R CB 0.707 31.098 30.300 0.151 0.000 1.618 152 R HN 0.017 nan 8.270 nan 0.000 0.566 153 T N 1.635 116.368 114.554 0.298 0.000 2.851 153 T HA 0.626 4.987 4.350 0.018 0.000 0.298 153 T C -0.444 174.532 174.700 0.460 0.000 0.977 153 T CA 0.149 62.445 62.100 0.327 0.000 1.126 153 T CB 1.476 70.508 68.868 0.274 0.000 0.916 153 T HN 0.390 nan 8.240 nan 0.000 0.529 154 A N 3.122 126.181 122.820 0.398 0.000 2.566 154 A HA 0.798 5.128 4.320 0.018 0.000 0.292 154 A C -1.414 176.342 177.584 0.287 0.000 1.112 154 A CA -0.866 51.377 52.037 0.343 0.000 0.707 154 A CB 1.315 20.486 19.000 0.285 0.000 1.302 154 A HN 0.765 nan 8.150 nan 0.000 0.409 155 L N 1.650 123.017 121.223 0.239 0.000 2.353 155 L HA 0.393 4.744 4.340 0.018 0.000 0.270 155 L C -1.271 175.737 176.870 0.230 0.000 1.003 155 L CA -0.393 54.601 54.840 0.256 0.000 0.862 155 L CB 1.087 43.301 42.059 0.257 0.000 1.221 155 L HN 0.773 nan 8.230 nan 0.000 0.430 156 Y N 2.876 123.169 120.300 -0.012 0.000 2.360 156 Y HA 0.806 5.367 4.550 0.018 0.000 0.337 156 Y C 0.454 176.388 175.900 0.055 0.000 1.039 156 Y CA 0.226 58.245 58.100 -0.134 0.000 1.109 156 Y CB 1.800 40.041 38.460 -0.366 0.000 1.201 156 Y HN 0.640 nan 8.280 nan 0.000 0.458 157 G N 4.665 113.217 108.800 -0.413 0.000 2.491 157 G HA2 0.015 3.985 3.960 0.018 0.000 0.183 157 G HA3 0.015 3.985 3.960 0.018 0.000 0.183 157 G C -1.605 173.247 174.900 -0.080 0.000 1.221 157 G CA -1.095 43.828 45.100 -0.294 0.000 0.996 157 G HN 0.638 nan 8.290 nan 0.000 0.474 158 K N 0.172 120.534 120.400 -0.063 0.000 2.297 158 K HA 0.633 4.963 4.320 0.018 0.000 0.286 158 K C -1.432 175.135 176.600 -0.054 0.000 1.053 158 K CA -0.226 56.043 56.287 -0.029 0.000 0.940 158 K CB 0.225 32.674 32.500 -0.085 0.000 1.019 158 K HN 0.230 nan 8.250 nan 0.000 0.475 159 F N 4.040 123.916 119.950 -0.124 0.000 2.588 159 F HA 0.480 5.017 4.527 0.018 0.000 0.310 159 F C -0.299 175.445 175.800 -0.094 0.000 1.082 159 F CA -0.792 57.146 58.000 -0.103 0.000 0.929 159 F CB 1.614 40.545 39.000 -0.115 0.000 1.254 159 F HN 0.257 nan 8.300 nan 0.000 0.455 160 I N 2.023 122.637 120.570 0.074 0.000 2.439 160 I HA 0.235 4.416 4.170 0.018 0.000 0.283 160 I C -0.600 175.520 176.117 0.005 0.000 1.023 160 I CA -0.522 60.788 61.300 0.017 0.000 1.100 160 I CB 1.540 39.527 38.000 -0.021 0.000 1.238 160 I HN 0.691 nan 8.210 nan 0.000 0.445 161 D N 5.261 125.662 120.400 0.001 0.000 2.772 161 D HA -0.200 4.451 4.640 0.018 0.000 0.233 161 D C 1.066 177.359 176.300 -0.013 0.000 1.143 161 D CA 1.663 55.652 54.000 -0.018 0.000 0.700 161 D CB -0.696 40.085 40.800 -0.033 0.000 1.076 161 D HN 1.111 nan 8.370 nan 0.000 0.430 162 G N -0.527 108.292 108.800 0.032 0.000 2.199 162 G HA2 -0.361 3.609 3.960 0.018 0.000 0.254 162 G HA3 -0.361 3.609 3.960 0.018 0.000 0.254 162 G C 0.121 175.115 174.900 0.156 0.000 0.982 162 G CA 0.408 45.547 45.100 0.065 0.000 0.632 162 G HN 0.675 nan 8.290 nan 0.000 0.529 163 E N 0.351 120.579 120.200 0.047 0.000 2.200 163 E HA 0.555 4.916 4.350 0.018 0.000 0.283 163 E C 0.668 177.180 176.600 -0.146 0.000 1.015 163 E CA -0.797 55.527 56.400 -0.126 0.000 0.819 163 E CB 0.379 29.910 29.700 -0.282 0.000 1.081 163 E HN 0.348 nan 8.360 nan 0.000 0.397 164 M N 6.390 125.786 119.600 -0.341 0.000 2.227 164 M HA 0.050 4.540 4.480 0.018 0.000 0.349 164 M C -0.047 175.989 176.300 -0.441 0.000 1.443 164 M CA -0.160 54.577 55.300 -0.938 0.000 1.110 164 M CB 0.435 32.569 32.600 -0.776 0.000 1.773 164 M HN 0.668 nan 8.290 nan 0.000 0.463 165 I N 2.768 123.057 120.570 -0.469 0.000 2.729 165 I HA 0.155 4.336 4.170 0.018 0.000 0.256 165 I C 0.489 176.507 176.117 -0.165 0.000 1.115 165 I CA 1.061 62.237 61.300 -0.207 0.000 1.446 165 I CB -0.353 37.550 38.000 -0.162 0.000 1.176 165 I HN 0.698 nan 8.210 nan 0.000 0.446 166 E N 0.963 121.021 120.200 -0.237 0.000 2.649 166 E HA 0.449 4.810 4.350 0.018 0.000 0.310 166 E C -0.652 175.872 176.600 -0.126 0.000 1.036 166 E CA -0.218 56.104 56.400 -0.129 0.000 0.772 166 E CB 1.083 30.727 29.700 -0.094 0.000 1.513 166 E HN 0.222 nan 8.360 nan 0.000 0.384 167 G N 3.417 112.178 108.800 -0.064 0.000 2.372 167 G HA2 0.423 4.394 3.960 0.018 0.000 0.323 167 G HA3 0.423 4.394 3.960 0.018 0.000 0.323 167 G C -0.672 174.354 174.900 0.209 0.000 1.152 167 G CA -0.538 44.603 45.100 0.069 0.000 0.906 167 G HN 0.266 nan 8.290 nan 0.000 0.460 168 K N 1.469 121.991 120.400 0.203 0.000 2.164 168 K HA 0.334 4.665 4.320 0.018 0.000 0.258 168 K C -0.537 176.233 176.600 0.283 0.000 0.951 168 K CA -0.942 55.481 56.287 0.227 0.000 0.844 168 K CB 2.528 35.123 32.500 0.159 0.000 1.099 168 K HN 0.348 nan 8.250 nan 0.000 0.435 169 L N 2.515 123.936 121.223 0.331 0.000 2.540 169 L HA 0.142 4.493 4.340 0.018 0.000 0.276 169 L C -0.551 176.446 176.870 0.211 0.000 1.212 169 L CA 1.054 56.070 54.840 0.294 0.000 0.893 169 L CB -0.020 42.219 42.059 0.299 0.000 1.138 169 L HN 0.847 nan 8.230 nan 0.000 0.491 170 A N 3.202 126.143 122.820 0.202 0.000 2.583 170 A HA 0.856 5.187 4.320 0.018 0.000 0.289 170 A C -0.764 176.944 177.584 0.205 0.000 1.151 170 A CA -0.531 51.608 52.037 0.169 0.000 0.695 170 A CB 1.415 20.489 19.000 0.123 0.000 1.290 170 A HN 0.571 nan 8.150 nan 0.000 0.419 171 T N 1.124 115.793 114.554 0.192 0.000 2.848 171 T HA 0.467 4.828 4.350 0.018 0.000 0.285 171 T C -0.873 173.930 174.700 0.171 0.000 0.995 171 T CA -0.275 61.933 62.100 0.180 0.000 0.970 171 T CB 1.153 70.082 68.868 0.101 0.000 0.976 171 T HN 0.743 nan 8.240 nan 0.000 0.441 172 L N 5.212 126.532 121.223 0.161 0.000 2.433 172 L HA 0.262 4.613 4.340 0.018 0.000 0.284 172 L C 1.181 178.001 176.870 -0.083 0.000 1.120 172 L CA 0.046 54.820 54.840 -0.110 0.000 0.879 172 L CB -0.112 41.931 42.059 -0.027 0.000 1.232 172 L HN 0.630 nan 8.230 nan 0.000 0.454 173 M N 1.922 121.444 119.600 -0.130 0.000 2.156 173 M HA 0.078 4.569 4.480 0.018 0.000 0.264 173 M C 0.780 177.089 176.300 0.015 0.000 1.067 173 M CA 0.981 56.275 55.300 -0.009 0.000 1.131 173 M CB -1.346 31.304 32.600 0.083 0.000 1.368 173 M HN 0.799 nan 8.290 nan 0.000 0.416 174 S N -1.872 113.823 115.700 -0.008 0.000 2.615 174 S HA 0.544 5.024 4.470 0.018 0.000 0.268 174 S C -0.770 173.826 174.600 -0.006 0.000 1.146 174 S CA -1.009 57.193 58.200 0.004 0.000 0.818 174 S CB 2.145 65.361 63.200 0.026 0.000 1.111 174 S HN 0.113 nan 8.310 nan 0.000 0.465 175 T N 0.854 115.412 114.554 0.007 0.000 2.921 175 T HA 0.788 5.149 4.350 0.018 0.000 0.297 175 T C -0.927 173.784 174.700 0.019 0.000 1.013 175 T CA -0.181 61.943 62.100 0.040 0.000 0.990 175 T CB 1.569 70.471 68.868 0.057 0.000 1.023 175 T HN 1.141 nan 8.240 nan 0.000 0.447 176 E N 1.740 121.959 120.200 0.032 0.000 2.182 176 E HA 0.511 4.871 4.350 0.018 0.000 0.258 176 E C 0.022 176.630 176.600 0.014 0.000 0.879 176 E CA -0.975 55.429 56.400 0.006 0.000 0.754 176 E CB 0.098 29.792 29.700 -0.009 0.000 1.162 176 E HN 0.805 nan 8.360 nan 0.000 0.419 177 E N 0.918 121.119 120.200 0.002 0.000 2.360 177 E HA -0.293 4.068 4.350 0.018 0.000 0.238 177 E C 1.157 177.787 176.600 0.049 0.000 1.186 177 E CA 0.866 57.269 56.400 0.004 0.000 0.719 177 E CB -1.821 27.873 29.700 -0.011 0.000 1.236 177 E HN 1.914 nan 8.360 nan 0.000 0.386 178 G N 0.160 109.011 108.800 0.085 0.000 2.234 178 G HA2 -0.386 3.585 3.960 0.018 0.000 0.260 178 G HA3 -0.386 3.585 3.960 0.018 0.000 0.260 178 G C 0.261 175.426 174.900 0.441 0.000 0.987 178 G CA 0.458 45.714 45.100 0.260 0.000 0.625 178 G HN 0.299 nan 8.290 nan 0.000 0.532 179 R N 1.906 122.541 120.500 0.224 0.000 2.196 179 R HA 0.413 4.764 4.340 0.018 0.000 0.340 179 R C -2.340 174.065 176.300 0.174 0.000 1.043 179 R CA -1.418 54.793 56.100 0.186 0.000 0.883 179 R CB 1.379 31.716 30.300 0.063 0.000 1.078 179 R HN 0.252 nan 8.270 nan 0.000 0.462 180 P HA 0.067 nan 4.420 nan 0.000 0.281 180 P C -1.233 175.976 177.300 -0.152 0.000 1.249 180 P CA -0.389 62.681 63.100 -0.051 0.000 0.810 180 P CB 1.131 32.690 31.700 -0.235 0.000 1.008 181 H N 1.892 120.735 119.070 -0.377 0.000 2.587 181 H HA 0.547 5.113 4.556 0.018 0.000 0.325 181 H C -1.467 173.605 175.328 -0.426 0.000 1.012 181 H CA -0.578 55.308 56.048 -0.271 0.000 1.213 181 H CB -0.134 29.550 29.762 -0.130 0.000 1.431 181 H HN 0.121 nan 8.280 nan 0.000 0.492 182 F N 2.784 122.373 119.950 -0.601 0.000 2.458 182 F HA 0.319 4.857 4.527 0.018 0.000 0.330 182 F C 0.122 175.529 175.800 -0.656 0.000 1.082 182 F CA -0.818 56.834 58.000 -0.580 0.000 0.995 182 F CB 1.724 40.339 39.000 -0.641 0.000 1.170 182 F HN 0.596 nan 8.300 nan 0.000 0.478 183 E N 2.696 122.773 120.200 -0.205 0.000 2.234 183 E HA 0.554 4.915 4.350 0.018 0.000 0.266 183 E C -1.613 174.983 176.600 -0.008 0.000 0.877 183 E CA -0.829 55.495 56.400 -0.126 0.000 0.758 183 E CB 1.696 31.348 29.700 -0.080 0.000 1.170 183 E HN 0.561 nan 8.360 nan 0.000 0.415 184 L N 3.034 124.270 121.223 0.022 0.000 2.426 184 L HA 0.209 4.559 4.340 0.018 0.000 0.271 184 L C 0.591 177.506 176.870 0.074 0.000 1.169 184 L CA -0.452 54.431 54.840 0.071 0.000 0.836 184 L CB 0.524 42.638 42.059 0.092 0.000 1.112 184 L HN 0.573 nan 8.230 nan 0.000 0.465 185 M N 2.567 122.224 119.600 0.094 0.000 2.255 185 M HA 0.336 4.826 4.480 0.018 0.000 0.336 185 M C -1.982 174.364 176.300 0.078 0.000 1.135 185 M CA -1.883 53.469 55.300 0.087 0.000 1.145 185 M CB 0.230 32.893 32.600 0.106 0.000 1.473 185 M HN 0.247 nan 8.290 nan 0.000 0.462 186 P HA 0.457 nan 4.420 nan 0.000 0.269 186 P C -0.055 177.276 177.300 0.053 0.000 1.215 186 P CA 0.313 63.444 63.100 0.052 0.000 0.780 186 P CB 0.474 32.199 31.700 0.042 0.000 0.898 187 G N -0.065 108.760 108.800 0.042 0.000 2.541 187 G HA2 0.151 4.122 3.960 0.018 0.000 0.686 187 G HA3 0.151 4.122 3.960 0.018 0.000 0.686 187 G C -0.327 174.589 174.900 0.027 0.000 1.286 187 G CA -0.265 44.855 45.100 0.034 0.000 0.894 187 G HN 0.669 nan 8.290 nan 0.000 0.575 188 N N -0.580 118.125 118.700 0.007 0.000 2.761 188 N HA 0.593 5.343 4.740 0.018 0.000 0.317 188 N C 0.227 175.707 175.510 -0.051 0.000 1.546 188 N CA 0.650 53.693 53.050 -0.011 0.000 1.015 188 N CB 0.882 39.359 38.487 -0.017 0.000 1.343 188 N HN 1.084 nan 8.380 nan 0.000 0.504 189 S N 0.949 116.624 115.700 -0.041 0.000 2.411 189 S HA 0.468 4.949 4.470 0.018 0.000 0.304 189 S C 0.427 174.882 174.600 -0.243 0.000 1.098 189 S CA -0.465 57.644 58.200 -0.152 0.000 1.068 189 S CB 0.105 63.312 63.200 0.012 0.000 1.032 189 S HN 0.816 nan 8.310 nan 0.000 0.511 190 V N 2.043 121.712 119.914 -0.408 0.000 2.715 190 V HA 0.811 4.941 4.120 0.018 0.000 0.310 190 V C -1.433 174.351 176.094 -0.517 0.000 1.054 190 V CA -0.854 61.277 62.300 -0.282 0.000 0.928 190 V CB 0.923 32.682 31.823 -0.108 0.000 1.007 190 V HN 0.648 nan 8.190 nan 0.000 0.437 191 Y N 2.949 123.255 120.300 0.010 0.000 2.605 191 Y HA 0.857 5.417 4.550 0.018 0.000 0.343 191 Y C 0.190 176.063 175.900 -0.046 0.000 1.036 191 Y CA -0.719 57.351 58.100 -0.050 0.000 1.065 191 Y CB 2.020 40.426 38.460 -0.090 0.000 1.288 191 Y HN 1.021 nan 8.280 nan 0.000 0.481 192 H N -0.660 118.418 119.070 0.014 0.000 3.008 192 H HA 0.342 4.909 4.556 0.018 0.000 0.354 192 H C -1.604 173.703 175.328 -0.036 0.000 1.252 192 H CA -1.217 54.793 56.048 -0.063 0.000 1.117 192 H CB 1.254 30.974 29.762 -0.070 0.000 1.857 192 H HN 0.632 nan 8.280 nan 0.000 0.547 193 F N 1.854 121.743 119.950 -0.101 0.000 2.602 193 F HA 0.131 4.669 4.527 0.018 0.000 0.385 193 F C 0.031 175.791 175.800 -0.066 0.000 1.063 193 F CA 0.530 58.457 58.000 -0.121 0.000 1.233 193 F CB 0.279 39.234 39.000 -0.075 0.000 1.067 193 F HN 0.691 nan 8.300 nan 0.000 0.564 194 D N 5.066 125.087 120.400 -0.632 0.000 3.100 194 D HA 0.069 4.720 4.640 0.018 0.000 0.350 194 D C -0.496 175.510 176.300 -0.489 0.000 1.310 194 D CA -0.398 53.327 54.000 -0.459 0.000 0.741 194 D CB -0.064 40.486 40.800 -0.417 0.000 1.248 194 D HN 0.514 nan 8.370 nan 0.000 0.527 195 K N 0.727 120.628 120.400 -0.832 0.000 2.511 195 K HA 0.105 4.436 4.320 0.018 0.000 0.280 195 K C 0.456 176.917 176.600 -0.231 0.000 1.008 195 K CA 0.007 55.988 56.287 -0.510 0.000 1.050 195 K CB 0.446 32.627 32.500 -0.532 0.000 0.889 195 K HN 0.319 nan 8.250 nan 0.000 0.484 196 S N 2.329 117.948 115.700 -0.135 0.000 2.600 196 S HA 0.212 4.693 4.470 0.018 0.000 0.265 196 S C 0.319 174.866 174.600 -0.087 0.000 1.325 196 S CA -0.297 57.840 58.200 -0.105 0.000 1.002 196 S CB 1.260 64.394 63.200 -0.110 0.000 0.921 196 S HN 0.735 nan 8.310 nan 0.000 0.554 197 T N -2.113 112.395 114.554 -0.076 0.000 2.718 197 T HA 0.503 4.864 4.350 0.018 0.000 0.267 197 T C 1.300 175.964 174.700 -0.060 0.000 0.957 197 T CA -0.114 61.952 62.100 -0.057 0.000 1.025 197 T CB 0.530 69.373 68.868 -0.042 0.000 1.355 197 T HN 0.892 nan 8.240 nan 0.000 0.572 198 S N 0.126 115.798 115.700 -0.048 0.000 2.453 198 S HA -0.035 4.445 4.470 0.018 0.000 0.231 198 S C 1.855 176.430 174.600 -0.040 0.000 1.005 198 S CA 1.080 59.250 58.200 -0.049 0.000 0.949 198 S CB -0.786 62.389 63.200 -0.042 0.000 0.774 198 S HN 1.015 nan 8.310 nan 0.000 0.510 199 S N -1.252 114.430 115.700 -0.030 0.000 2.559 199 S HA 0.313 4.794 4.470 0.018 0.000 0.226 199 S C 0.316 174.914 174.600 -0.003 0.000 1.030 199 S CA -0.099 58.095 58.200 -0.010 0.000 0.956 199 S CB -0.224 62.974 63.200 -0.004 0.000 0.900 199 S HN 0.542 nan 8.310 nan 0.000 0.510 200 C N 1.461 120.739 119.300 -0.035 0.000 2.319 200 C HA 0.659 5.130 4.460 0.018 0.000 0.323 200 C C 1.380 176.297 174.990 -0.122 0.000 1.277 200 C CA -0.990 57.996 59.018 -0.054 0.000 1.517 200 C CB -0.271 27.446 27.740 -0.038 0.000 2.206 200 C HN 0.711 nan 8.230 nan 0.000 0.486 201 I N 3.930 124.364 120.570 -0.227 0.000 2.703 201 I HA 0.177 4.357 4.170 0.018 0.000 0.259 201 I C 0.731 176.737 176.117 -0.184 0.000 1.151 201 I CA 0.963 62.059 61.300 -0.339 0.000 1.470 201 I CB 0.216 37.747 38.000 -0.782 0.000 1.112 201 I HN 0.711 nan 8.210 nan 0.000 0.437 202 S N -1.991 113.636 115.700 -0.121 0.000 2.580 202 S HA 0.182 4.663 4.470 0.018 0.000 0.281 202 S C 0.366 174.966 174.600 -0.001 0.000 1.129 202 S CA -0.367 57.832 58.200 -0.002 0.000 0.862 202 S CB 1.341 64.622 63.200 0.135 0.000 1.090 202 S HN 0.110 nan 8.310 nan 0.000 0.451 203 T N 2.597 117.159 114.554 0.013 0.000 3.023 203 T HA 0.158 4.519 4.350 0.018 0.000 0.266 203 T C 0.258 174.987 174.700 0.048 0.000 1.093 203 T CA 0.747 62.872 62.100 0.042 0.000 1.129 203 T CB -0.259 68.669 68.868 0.100 0.000 0.899 203 T HN 0.557 nan 8.240 nan 0.000 0.491 204 N N 0.746 119.470 118.700 0.041 0.000 2.750 204 N HA 0.413 5.163 4.740 0.018 0.000 0.253 204 N C 0.563 176.101 175.510 0.047 0.000 1.408 204 N CA -0.103 52.971 53.050 0.040 0.000 0.780 204 N CB 1.372 39.873 38.487 0.023 0.000 1.191 204 N HN 0.132 nan 8.380 nan 0.000 0.511 205 A N 0.651 123.515 122.820 0.073 0.000 2.024 205 A HA -0.060 4.270 4.320 0.018 0.000 0.220 205 A C 1.613 179.186 177.584 -0.017 0.000 1.164 205 A CA 1.048 53.145 52.037 0.100 0.000 0.643 205 A CB -0.159 18.969 19.000 0.214 0.000 0.806 205 A HN 0.522 nan 8.150 nan 0.000 0.451 206 L N -0.845 120.388 121.223 0.017 0.000 2.628 206 L HA 0.248 4.598 4.340 0.018 0.000 0.229 206 L C 0.117 176.987 176.870 -0.000 0.000 1.137 206 L CA -0.359 54.482 54.840 0.002 0.000 0.909 206 L CB 0.048 42.127 42.059 0.033 0.000 1.137 206 L HN 0.303 nan 8.230 nan 0.000 0.470 207 L N 2.201 123.427 121.223 0.006 0.000 2.259 207 L HA 0.506 4.857 4.340 0.018 0.000 0.288 207 L C -2.416 174.504 176.870 0.083 0.000 1.051 207 L CA -1.875 52.989 54.840 0.040 0.000 0.824 207 L CB 0.529 42.605 42.059 0.027 0.000 1.206 207 L HN -0.205 nan 8.230 nan 0.000 0.429 208 P HA 0.100 nan 4.420 nan 0.000 0.274 208 P C -1.182 176.251 177.300 0.222 0.000 1.256 208 P CA -0.366 62.805 63.100 0.118 0.000 0.795 208 P CB 0.493 32.247 31.700 0.089 0.000 1.038 209 D N 1.324 121.865 120.400 0.235 0.000 2.249 209 D HA 0.078 4.729 4.640 0.018 0.000 0.246 209 D C -1.478 174.937 176.300 0.191 0.000 1.114 209 D CA -2.149 52.013 54.000 0.270 0.000 0.854 209 D CB 1.131 42.233 40.800 0.502 0.000 1.132 209 D HN 0.139 nan 8.370 nan 0.000 0.461 210 P HA -0.191 nan 4.420 nan 0.000 0.217 210 P C 1.397 178.686 177.300 -0.017 0.000 1.150 210 P CA 0.950 64.087 63.100 0.061 0.000 0.832 210 P CB 0.037 31.776 31.700 0.064 0.000 0.787 211 Y N 1.490 121.620 120.300 -0.284 0.000 2.184 211 Y HA -0.113 4.448 4.550 0.018 0.000 0.290 211 Y C 2.730 178.550 175.900 -0.134 0.000 1.129 211 Y CA 1.860 59.740 58.100 -0.367 0.000 1.144 211 Y CB -0.512 37.423 38.460 -0.875 0.000 0.995 211 Y HN -0.094 nan 8.280 nan 0.000 0.513 212 E N -0.489 119.797 120.200 0.142 0.000 2.106 212 E HA -0.178 4.183 4.350 0.018 0.000 0.192 212 E C 2.147 178.723 176.600 -0.041 0.000 0.984 212 E CA 1.359 57.764 56.400 0.008 0.000 0.806 212 E CB -0.175 29.599 29.700 0.124 0.000 0.750 212 E HN 0.465 nan 8.360 nan 0.000 0.458 213 S N 0.641 116.347 115.700 0.011 0.000 2.419 213 S HA -0.151 4.330 4.470 0.018 0.000 0.235 213 S C 1.430 176.015 174.600 -0.026 0.000 1.019 213 S CA 1.191 59.398 58.200 0.012 0.000 0.982 213 S CB -0.156 63.069 63.200 0.041 0.000 0.789 213 S HN 0.335 nan 8.310 nan 0.000 0.490 214 E N -0.120 120.027 120.200 -0.088 0.000 2.489 214 E HA 0.120 4.481 4.350 0.018 0.000 0.193 214 E C 1.793 178.317 176.600 -0.126 0.000 1.057 214 E CA 0.128 56.466 56.400 -0.104 0.000 0.866 214 E CB 0.244 29.864 29.700 -0.133 0.000 0.916 214 E HN 0.343 nan 8.360 nan 0.000 0.500 215 R N -0.247 120.165 120.500 -0.147 0.000 2.369 215 R HA 0.132 4.483 4.340 0.018 0.000 0.210 215 R C 0.330 176.611 176.300 -0.031 0.000 0.881 215 R CA 0.192 56.214 56.100 -0.131 0.000 1.031 215 R CB 1.374 31.516 30.300 -0.262 0.000 1.184 215 R HN -0.025 nan 8.270 nan 0.000 0.581 216 V N -2.038 117.878 119.914 0.004 0.000 3.159 216 V HA 0.694 4.825 4.120 0.018 0.000 0.308 216 V C -1.453 174.742 176.094 0.169 0.000 1.190 216 V CA -1.295 61.035 62.300 0.051 0.000 1.037 216 V CB 1.802 33.594 31.823 -0.053 0.000 1.060 216 V HN 0.220 nan 8.190 nan 0.000 0.437 217 Y N -0.362 119.959 120.300 0.035 0.000 2.609 217 Y HA 0.895 5.455 4.550 0.017 0.000 0.336 217 Y C -1.291 174.665 175.900 0.094 0.000 1.129 217 Y CA -1.449 56.671 58.100 0.034 0.000 1.040 217 Y CB 1.517 39.981 38.460 0.008 0.000 1.310 217 Y HN 0.548 nan 8.280 nan 0.000 0.460 218 V N 2.454 122.457 119.914 0.149 0.000 2.481 218 V HA 0.921 5.052 4.120 0.018 0.000 0.286 218 V C 0.075 176.253 176.094 0.141 0.000 1.042 218 V CA 0.228 62.582 62.300 0.091 0.000 0.928 218 V CB 0.615 32.470 31.823 0.055 0.000 0.986 218 V HN 1.180 nan 8.190 nan 0.000 0.462 219 A N 3.176 126.064 122.820 0.113 0.000 2.557 219 A HA 0.661 4.991 4.320 0.018 0.000 0.292 219 A C -0.616 177.024 177.584 0.093 0.000 1.139 219 A CA -0.700 51.342 52.037 0.009 0.000 0.665 219 A CB 1.021 19.845 19.000 -0.294 0.000 1.285 219 A HN 0.763 nan 8.150 nan 0.000 0.433 220 E N 0.779 120.995 120.200 0.026 0.000 2.415 220 E HA 0.314 4.675 4.350 0.018 0.000 0.263 220 E C 0.331 177.048 176.600 0.195 0.000 0.995 220 E CA 0.177 56.622 56.400 0.075 0.000 0.915 220 E CB 0.494 30.211 29.700 0.028 0.000 0.951 220 E HN 0.644 nan 8.360 nan 0.000 0.449 221 S N 3.438 119.246 115.700 0.181 0.000 2.579 221 S HA 0.040 4.521 4.470 0.018 0.000 0.275 221 S C 1.159 175.853 174.600 0.157 0.000 1.345 221 S CA -0.405 57.905 58.200 0.182 0.000 1.031 221 S CB 0.459 63.664 63.200 0.008 0.000 0.892 221 S HN 0.626 nan 8.310 nan 0.000 0.529 222 L N 3.112 124.425 121.223 0.148 0.000 2.492 222 L HA 0.262 4.612 4.340 0.018 0.000 0.223 222 L C 0.313 177.197 176.870 0.023 0.000 1.132 222 L CA 0.229 55.126 54.840 0.096 0.000 0.850 222 L CB -0.218 41.903 42.059 0.104 0.000 0.966 222 L HN 0.576 nan 8.230 nan 0.000 0.454 223 I N 0.066 120.626 120.570 -0.016 0.000 2.396 223 I HA -0.025 4.156 4.170 0.018 0.000 0.289 223 I C 0.996 177.098 176.117 -0.024 0.000 1.056 223 I CA 0.037 61.314 61.300 -0.038 0.000 1.365 223 I CB 1.166 39.114 38.000 -0.086 0.000 1.407 223 I HN -0.035 nan 8.210 nan 0.000 0.509 224 S N 4.428 120.123 115.700 -0.008 0.000 2.546 224 S HA -0.037 4.444 4.470 0.018 0.000 0.290 224 S C 0.965 175.557 174.600 -0.013 0.000 1.290 224 S CA 0.211 58.410 58.200 -0.001 0.000 1.069 224 S CB -0.007 63.200 63.200 0.012 0.000 0.846 224 S HN 0.810 nan 8.310 nan 0.000 0.495 225 S N 2.120 117.811 115.700 -0.014 0.000 3.521 225 S HA -0.229 4.252 4.470 0.018 0.000 0.328 225 S C 0.685 175.242 174.600 -0.071 0.000 1.165 225 S CA 0.708 58.893 58.200 -0.024 0.000 0.941 225 S CB -1.857 61.339 63.200 -0.006 0.000 0.951 225 S HN 1.181 nan 8.310 nan 0.000 0.539 226 A N -0.009 122.759 122.820 -0.086 0.000 2.387 226 A HA 0.612 4.942 4.320 0.018 0.000 0.234 226 A C 1.660 179.174 177.584 -0.115 0.000 1.253 226 A CA 0.976 52.919 52.037 -0.156 0.000 0.894 226 A CB -0.497 18.402 19.000 -0.167 0.000 0.963 226 A HN 2.030 nan 8.150 nan 0.000 0.508 227 G N 0.174 108.939 108.800 -0.060 0.000 2.527 227 G HA2 -0.262 3.709 3.960 0.018 0.000 0.268 227 G HA3 -0.262 3.709 3.960 0.018 0.000 0.268 227 G C -0.153 174.745 174.900 -0.003 0.000 1.175 227 G CA 0.247 45.330 45.100 -0.028 0.000 0.962 227 G HN 0.579 nan 8.290 nan 0.000 0.560 228 E N 0.570 120.772 120.200 0.003 0.000 2.318 228 E HA 0.539 4.899 4.350 0.018 0.000 0.265 228 E C 0.516 177.123 176.600 0.012 0.000 1.069 228 E CA -0.002 56.418 56.400 0.033 0.000 0.893 228 E CB 1.350 31.068 29.700 0.031 0.000 1.076 228 E HN 0.919 nan 8.360 nan 0.000 0.414 229 G N 0.449 109.290 108.800 0.068 0.000 2.733 229 G HA2 0.509 4.479 3.960 0.018 0.000 0.288 229 G HA3 0.509 4.479 3.960 0.018 0.000 0.288 229 G C -1.791 173.060 174.900 -0.082 0.000 1.373 229 G CA -0.653 44.408 45.100 -0.064 0.000 0.895 229 G HN 0.279 nan 8.290 nan 0.000 0.479 230 L N 0.006 121.046 121.223 -0.306 0.000 2.296 230 L HA 0.815 5.166 4.340 0.018 0.000 0.286 230 L C -1.445 175.106 176.870 -0.532 0.000 1.023 230 L CA -0.806 53.870 54.840 -0.274 0.000 0.812 230 L CB 0.841 42.765 42.059 -0.225 0.000 1.223 230 L HN 0.327 nan 8.230 nan 0.000 0.421 231 F N 2.088 121.729 119.950 -0.514 0.000 2.546 231 F HA 0.512 5.046 4.527 0.012 0.000 0.320 231 F C 0.521 176.060 175.800 -0.434 0.000 1.076 231 F CA -0.589 57.058 58.000 -0.588 0.000 0.928 231 F CB 2.091 40.472 39.000 -1.032 0.000 1.189 231 F HN 0.414 nan 8.300 nan 0.000 0.465 232 S N 1.099 116.786 115.700 -0.021 0.000 2.565 232 S HA 0.234 4.715 4.470 0.018 0.000 0.274 232 S C 0.813 175.549 174.600 0.226 0.000 1.309 232 S CA -0.420 57.812 58.200 0.054 0.000 1.043 232 S CB 0.696 63.910 63.200 0.022 0.000 0.939 232 S HN 0.726 nan 8.310 nan 0.000 0.504 233 K N 1.877 122.397 120.400 0.200 0.000 2.379 233 K HA 0.161 4.492 4.320 0.018 0.000 0.194 233 K C 0.185 176.833 176.600 0.080 0.000 1.031 233 K CA 0.326 56.727 56.287 0.190 0.000 1.037 233 K CB 0.357 32.924 32.500 0.112 0.000 0.824 233 K HN 0.612 nan 8.250 nan 0.000 0.516 234 V N -3.713 116.231 119.914 0.051 0.000 3.188 234 V HA 0.689 4.820 4.120 0.018 0.000 0.305 234 V C -1.214 174.891 176.094 0.019 0.000 1.232 234 V CA -1.574 60.739 62.300 0.021 0.000 1.043 234 V CB 1.598 33.417 31.823 -0.007 0.000 1.068 234 V HN -0.087 nan 8.190 nan 0.000 0.439 235 A N 1.885 124.713 122.820 0.014 0.000 2.362 235 A HA 0.820 5.151 4.320 0.018 0.000 0.276 235 A C -0.004 177.586 177.584 0.008 0.000 1.153 235 A CA 0.167 52.212 52.037 0.013 0.000 0.813 235 A CB 0.235 19.242 19.000 0.013 0.000 1.081 235 A HN 2.247 nan 8.150 nan 0.000 0.507 236 V N 0.473 120.391 119.914 0.008 0.000 3.130 236 V HA 0.981 5.112 4.120 0.018 0.000 0.310 236 V C 0.442 176.545 176.094 0.016 0.000 1.158 236 V CA -0.173 62.134 62.300 0.012 0.000 1.029 236 V CB 1.255 33.084 31.823 0.011 0.000 1.057 236 V HN 1.192 nan 8.190 nan 0.000 0.436 237 G N 0.468 109.282 108.800 0.023 0.000 2.525 237 G HA2 0.680 4.650 3.960 0.018 0.000 0.287 237 G HA3 0.680 4.650 3.960 0.018 0.000 0.287 237 G C -2.865 172.051 174.900 0.027 0.000 1.350 237 G CA -1.713 43.401 45.100 0.023 0.000 1.039 237 G HN 0.707 nan 8.290 nan 0.000 0.513 238 P HA 0.095 nan 4.420 nan 0.000 0.269 238 P C -0.285 177.042 177.300 0.045 0.000 1.215 238 P CA -0.053 63.064 63.100 0.029 0.000 0.780 238 P CB 0.332 32.048 31.700 0.025 0.000 0.898 239 N N -1.845 116.885 118.700 0.050 0.000 2.747 239 N HA -0.126 4.624 4.740 0.018 0.000 0.249 239 N C -0.804 174.766 175.510 0.099 0.000 1.107 239 N CA 1.101 54.195 53.050 0.074 0.000 0.707 239 N CB -2.214 36.318 38.487 0.074 0.000 1.054 239 N HN 0.374 nan 8.380 nan 0.000 0.555 240 T N 0.461 115.068 114.554 0.089 0.000 2.767 240 T HA 0.402 4.763 4.350 0.018 0.000 0.288 240 T C 0.800 175.578 174.700 0.129 0.000 0.963 240 T CA -0.500 61.670 62.100 0.117 0.000 1.019 240 T CB 2.211 71.129 68.868 0.084 0.000 0.923 240 T HN -0.067 nan 8.240 nan 0.000 0.468 241 V N 5.678 125.715 119.914 0.205 0.000 2.521 241 V HA 0.087 4.218 4.120 0.018 0.000 0.286 241 V C 0.833 177.021 176.094 0.157 0.000 1.034 241 V CA 0.195 62.603 62.300 0.180 0.000 1.045 241 V CB 0.662 32.631 31.823 0.242 0.000 0.974 241 V HN 0.888 nan 8.190 nan 0.000 0.480 242 M N 2.603 122.198 119.600 -0.008 0.000 2.564 242 M HA 0.242 4.733 4.480 0.018 0.000 0.254 242 M C 0.674 176.844 176.300 -0.217 0.000 1.299 242 M CA 0.631 55.880 55.300 -0.085 0.000 1.143 242 M CB 0.613 33.165 32.600 -0.080 0.000 1.427 242 M HN 0.652 nan 8.290 nan 0.000 0.538 243 S N -0.669 114.836 115.700 -0.325 0.000 2.607 243 S HA 0.742 5.223 4.470 0.018 0.000 0.273 243 S C -1.855 172.422 174.600 -0.538 0.000 1.148 243 S CA -0.608 57.350 58.200 -0.403 0.000 0.833 243 S CB 1.293 64.394 63.200 -0.166 0.000 1.130 243 S HN 0.099 nan 8.310 nan 0.000 0.470 244 F N 1.770 121.736 119.950 0.026 0.000 2.508 244 F HA 0.455 4.993 4.527 0.019 0.000 0.325 244 F C -0.616 175.172 175.800 -0.020 0.000 1.090 244 F CA -0.733 57.257 58.000 -0.016 0.000 0.945 244 F CB 1.488 40.461 39.000 -0.044 0.000 1.156 244 F HN 0.621 nan 8.300 nan 0.000 0.463 245 Y N 3.217 123.583 120.300 0.109 0.000 2.944 245 Y HA 0.272 4.832 4.550 0.017 0.000 0.335 245 Y C -0.212 175.613 175.900 -0.126 0.000 1.075 245 Y CA -0.785 57.319 58.100 0.007 0.000 1.240 245 Y CB 0.029 38.478 38.460 -0.018 0.000 1.167 245 Y HN 0.649 nan 8.280 nan 0.000 0.555 246 N N 2.060 120.679 118.700 -0.134 0.000 2.476 246 N HA 0.786 5.537 4.740 0.018 0.000 0.275 246 N C -0.317 175.065 175.510 -0.214 0.000 1.190 246 N CA 0.343 53.193 53.050 -0.333 0.000 0.977 246 N CB 1.608 39.482 38.487 -1.020 0.000 1.200 246 N HN 0.673 nan 8.380 nan 0.000 0.515 247 G N -0.919 107.742 108.800 -0.232 0.000 2.322 247 G HA2 0.311 4.281 3.960 0.018 0.000 0.295 247 G HA3 0.311 4.281 3.960 0.018 0.000 0.295 247 G C -1.115 173.659 174.900 -0.211 0.000 1.369 247 G CA -0.290 44.647 45.100 -0.271 0.000 0.821 247 G HN 0.799 nan 8.290 nan 0.000 0.536 248 V N -1.626 118.166 119.914 -0.203 0.000 3.051 248 V HA 0.716 4.847 4.120 0.018 0.000 0.306 248 V C 0.221 176.244 176.094 -0.118 0.000 1.083 248 V CA -0.624 61.589 62.300 -0.145 0.000 1.104 248 V CB 0.852 32.607 31.823 -0.113 0.000 1.027 248 V HN 0.739 nan 8.190 nan 0.000 0.483 249 R N 3.948 124.389 120.500 -0.099 0.000 2.265 249 R HA 0.763 5.113 4.340 0.018 0.000 0.328 249 R C -0.227 176.017 176.300 -0.093 0.000 0.969 249 R CA -0.312 55.731 56.100 -0.095 0.000 0.832 249 R CB 1.222 31.478 30.300 -0.074 0.000 1.139 249 R HN 0.928 nan 8.270 nan 0.000 0.457 250 I N -2.011 118.489 120.570 -0.118 0.000 3.239 250 I HA 0.603 4.784 4.170 0.018 0.000 0.314 250 I C 0.164 176.193 176.117 -0.147 0.000 1.126 250 I CA -1.141 60.092 61.300 -0.113 0.000 0.973 250 I CB 2.286 40.221 38.000 -0.108 0.000 1.252 250 I HN 0.429 nan 8.210 nan 0.000 0.463 251 T N -1.934 112.551 114.554 -0.115 0.000 2.882 251 T HA 0.279 4.640 4.350 0.018 0.000 0.287 251 T C 0.903 175.519 174.700 -0.140 0.000 1.014 251 T CA -0.188 61.849 62.100 -0.104 0.000 1.049 251 T CB 0.678 69.523 68.868 -0.038 0.000 1.001 251 T HN 0.634 nan 8.240 nan 0.000 0.525 252 H N 0.106 119.137 119.070 -0.065 0.000 2.423 252 H HA -0.078 4.488 4.556 0.018 0.000 0.297 252 H C 2.228 177.504 175.328 -0.086 0.000 1.075 252 H CA 2.010 58.012 56.048 -0.077 0.000 1.342 252 H CB 0.114 29.838 29.762 -0.064 0.000 1.395 252 H HN 0.816 nan 8.280 nan 0.000 0.530 253 Q N 0.912 120.739 119.800 0.045 0.000 2.050 253 Q HA -0.161 4.189 4.340 0.018 0.000 0.202 253 Q C 2.242 178.213 176.000 -0.048 0.000 0.980 253 Q CA 1.473 57.271 55.803 -0.008 0.000 0.840 253 Q CB 0.117 28.849 28.738 -0.010 0.000 0.898 253 Q HN 0.493 nan 8.270 nan 0.000 0.424 254 E N -0.720 119.445 120.200 -0.058 0.000 2.077 254 E HA -0.181 4.180 4.350 0.018 0.000 0.193 254 E C 1.948 178.484 176.600 -0.106 0.000 0.989 254 E CA 1.430 57.785 56.400 -0.076 0.000 0.800 254 E CB 0.139 29.794 29.700 -0.075 0.000 0.746 254 E HN 0.265 nan 8.360 nan 0.000 0.452 255 V N 1.757 121.596 119.914 -0.125 0.000 2.270 255 V HA -0.224 3.907 4.120 0.018 0.000 0.245 255 V C 1.737 177.700 176.094 -0.218 0.000 1.043 255 V CA 2.107 64.305 62.300 -0.171 0.000 1.014 255 V CB -0.448 31.265 31.823 -0.183 0.000 0.645 255 V HN 0.271 nan 8.190 nan 0.000 0.447 256 D N 0.466 120.762 120.400 -0.173 0.000 2.264 256 D HA -0.086 4.565 4.640 0.018 0.000 0.208 256 D C 2.157 178.341 176.300 -0.193 0.000 0.966 256 D CA 1.532 55.409 54.000 -0.205 0.000 0.864 256 D CB -0.145 40.584 40.800 -0.119 0.000 0.933 256 D HN 0.621 nan 8.370 nan 0.000 0.499 257 S N -0.203 115.409 115.700 -0.146 0.000 2.575 257 S HA 0.048 4.529 4.470 0.018 0.000 0.215 257 S C 0.793 175.318 174.600 -0.125 0.000 0.966 257 S CA -0.634 57.495 58.200 -0.118 0.000 0.911 257 S CB 0.154 63.306 63.200 -0.080 0.000 0.780 257 S HN 0.251 nan 8.310 nan 0.000 0.514 258 R N 0.316 120.716 120.500 -0.167 0.000 2.873 258 R HA 0.494 4.844 4.340 0.018 0.000 0.264 258 R C -1.007 175.178 176.300 -0.191 0.000 1.026 258 R CA -0.844 55.168 56.100 -0.146 0.000 1.002 258 R CB 0.436 30.663 30.300 -0.122 0.000 1.174 258 R HN 0.014 nan 8.270 nan 0.000 0.488 259 D N 0.425 120.758 120.400 -0.112 0.000 2.449 259 D HA -0.108 4.542 4.640 0.018 0.000 0.236 259 D C 0.245 176.504 176.300 -0.068 0.000 1.149 259 D CA 0.245 54.205 54.000 -0.066 0.000 0.878 259 D CB 0.458 41.263 40.800 0.008 0.000 1.198 259 D HN 0.572 nan 8.370 nan 0.000 0.446 260 W N 2.203 123.476 121.300 -0.046 0.000 2.392 260 W HA -0.156 4.518 4.660 0.023 0.000 0.279 260 W C 2.467 178.983 176.519 -0.006 0.000 1.225 260 W CA 0.822 58.134 57.345 -0.056 0.000 1.233 260 W CB -0.079 29.332 29.460 -0.082 0.000 1.122 260 W HN 0.617 nan 8.180 nan 0.000 0.561 261 A N -0.295 122.667 122.820 0.236 0.000 2.024 261 A HA -0.175 4.156 4.320 0.018 0.000 0.220 261 A C 1.750 179.408 177.584 0.123 0.000 1.164 261 A CA 1.342 53.480 52.037 0.170 0.000 0.643 261 A CB -0.735 18.334 19.000 0.114 0.000 0.806 261 A HN 0.370 nan 8.150 nan 0.000 0.451 262 L N -0.931 120.338 121.223 0.076 0.000 2.640 262 L HA 0.151 4.502 4.340 0.018 0.000 0.230 262 L C 0.358 177.242 176.870 0.023 0.000 1.123 262 L CA -0.105 54.753 54.840 0.030 0.000 0.900 262 L CB 0.029 42.078 42.059 -0.017 0.000 1.146 262 L HN 0.211 nan 8.230 nan 0.000 0.484 263 N N 0.281 119.025 118.700 0.072 0.000 2.467 263 N HA 0.141 4.892 4.740 0.018 0.000 0.278 263 N C 1.402 177.066 175.510 0.257 0.000 1.306 263 N CA 0.190 53.280 53.050 0.068 0.000 0.905 263 N CB 1.168 39.553 38.487 -0.171 0.000 1.236 263 N HN 0.139 nan 8.380 nan 0.000 0.509 264 G N 0.613 109.560 108.800 0.245 0.000 2.448 264 G HA2 -0.154 3.817 3.960 0.018 0.000 0.218 264 G HA3 -0.154 3.817 3.960 0.018 0.000 0.218 264 G C 1.239 176.284 174.900 0.241 0.000 1.135 264 G CA 0.380 45.664 45.100 0.307 0.000 0.784 264 G HN 0.220 nan 8.290 nan 0.000 0.543 265 N N 0.347 119.140 118.700 0.154 0.000 2.187 265 N HA 0.078 4.829 4.740 0.018 0.000 0.212 265 N C 0.467 176.044 175.510 0.111 0.000 1.152 265 N CA 0.177 53.313 53.050 0.144 0.000 0.872 265 N CB 0.622 39.165 38.487 0.094 0.000 1.025 265 N HN 0.306 nan 8.380 nan 0.000 0.514 266 T N -0.049 114.533 114.554 0.048 0.000 2.901 266 T HA 0.383 4.744 4.350 0.018 0.000 0.301 266 T C 0.012 174.630 174.700 -0.137 0.000 1.012 266 T CA -0.438 61.634 62.100 -0.048 0.000 1.135 266 T CB 1.301 70.128 68.868 -0.068 0.000 0.936 266 T HN 0.000 nan 8.240 nan 0.000 0.539 267 L N 2.378 123.432 121.223 -0.283 0.000 2.439 267 L HA 0.535 4.886 4.340 0.018 0.000 0.270 267 L C -0.349 176.323 176.870 -0.330 0.000 0.972 267 L CA -0.450 54.112 54.840 -0.463 0.000 0.836 267 L CB 2.278 43.705 42.059 -1.054 0.000 1.255 267 L HN 0.793 nan 8.230 nan 0.000 0.404 268 S N 4.565 120.146 115.700 -0.198 0.000 2.516 268 S HA 0.190 4.671 4.470 0.018 0.000 0.282 268 S C 0.756 175.293 174.600 -0.104 0.000 1.286 268 S CA -0.266 57.883 58.200 -0.085 0.000 1.066 268 S CB 0.936 64.195 63.200 0.100 0.000 0.884 268 S HN 0.716 nan 8.310 nan 0.000 0.491 269 L N 3.325 124.497 121.223 -0.086 0.000 2.200 269 L HA 0.283 4.634 4.340 0.018 0.000 0.200 269 L C 0.287 177.167 176.870 0.018 0.000 1.072 269 L CA 1.573 56.380 54.840 -0.053 0.000 0.787 269 L CB -0.193 41.830 42.059 -0.060 0.000 0.957 269 L HN 0.820 nan 8.230 nan 0.000 0.459 270 D N -3.435 117.003 120.400 0.064 0.000 2.946 270 D HA 0.113 4.764 4.640 0.018 0.000 0.337 270 D C 0.380 176.788 176.300 0.180 0.000 1.332 270 D CA -0.408 53.646 54.000 0.091 0.000 0.935 270 D CB -0.023 40.813 40.800 0.061 0.000 1.440 270 D HN -0.028 nan 8.370 nan 0.000 0.540 271 E N -0.608 119.649 120.200 0.096 0.000 2.338 271 E HA -0.086 4.274 4.350 0.018 0.000 0.197 271 E C 0.664 177.341 176.600 0.129 0.000 1.007 271 E CA 1.029 57.450 56.400 0.035 0.000 0.849 271 E CB 0.070 29.761 29.700 -0.014 0.000 0.774 271 E HN 0.451 nan 8.360 nan 0.000 0.506 272 E N -0.496 119.801 120.200 0.163 0.000 2.413 272 E HA 0.080 4.441 4.350 0.018 0.000 0.203 272 E C -0.034 176.622 176.600 0.094 0.000 0.957 272 E CA 0.343 56.829 56.400 0.144 0.000 0.950 272 E CB 1.043 30.781 29.700 0.063 0.000 0.957 272 E HN -0.082 nan 8.360 nan 0.000 0.497 273 T N 0.861 115.433 114.554 0.029 0.000 2.876 273 T HA 0.478 4.839 4.350 0.018 0.000 0.289 273 T C -0.808 173.722 174.700 -0.283 0.000 1.014 273 T CA -0.590 61.436 62.100 -0.123 0.000 0.986 273 T CB 2.527 71.356 68.868 -0.065 0.000 1.021 273 T HN -0.233 nan 8.240 nan 0.000 0.458 274 V N 3.551 123.249 119.914 -0.359 0.000 2.487 274 V HA 0.502 4.633 4.120 0.018 0.000 0.298 274 V C -0.229 175.729 176.094 -0.227 0.000 1.028 274 V CA -0.856 61.227 62.300 -0.361 0.000 0.860 274 V CB 1.640 33.199 31.823 -0.439 0.000 0.991 274 V HN 0.791 nan 8.190 nan 0.000 0.427 275 I N 3.894 124.339 120.570 -0.208 0.000 2.396 275 I HA 0.476 4.657 4.170 0.018 0.000 0.292 275 I C -0.478 175.568 176.117 -0.119 0.000 0.999 275 I CA 0.144 61.352 61.300 -0.153 0.000 1.310 275 I CB 1.536 39.448 38.000 -0.146 0.000 1.404 275 I HN 0.634 nan 8.210 nan 0.000 0.496 276 D N 4.315 124.660 120.400 -0.092 0.000 2.661 276 D HA 0.453 5.104 4.640 0.018 0.000 0.228 276 D C -1.317 174.910 176.300 -0.121 0.000 1.183 276 D CA -0.305 53.653 54.000 -0.069 0.000 0.844 276 D CB 2.487 43.237 40.800 -0.084 0.000 1.555 276 D HN 0.089 nan 8.370 nan 0.000 0.453 277 V N 4.407 124.239 119.914 -0.136 0.000 2.315 277 V HA 0.382 4.513 4.120 0.018 0.000 0.265 277 V C -2.080 173.933 176.094 -0.135 0.000 1.019 277 V CA -1.114 61.019 62.300 -0.278 0.000 0.824 277 V CB 0.788 32.261 31.823 -0.584 0.000 1.072 277 V HN 0.453 nan 8.190 nan 0.000 0.448 278 P HA 0.232 nan 4.420 nan 0.000 0.274 278 P C -0.095 177.161 177.300 -0.073 0.000 1.246 278 P CA -0.311 62.764 63.100 -0.042 0.000 0.795 278 P CB 1.135 32.816 31.700 -0.031 0.000 1.006 279 E N 1.735 121.884 120.200 -0.084 0.000 2.437 279 E HA -0.007 4.353 4.350 0.018 0.000 0.263 279 E C -1.385 175.056 176.600 -0.265 0.000 1.030 279 E CA -0.712 55.627 56.400 -0.100 0.000 0.934 279 E CB 0.129 29.809 29.700 -0.035 0.000 0.943 279 E HN 0.407 nan 8.360 nan 0.000 0.444 280 P HA 0.063 nan 4.420 nan 0.000 0.263 280 P C 0.335 177.631 177.300 -0.006 0.000 1.448 280 P CA 0.230 63.290 63.100 -0.067 0.000 0.983 280 P CB -0.029 31.629 31.700 -0.069 0.000 1.481 281 Y N 1.578 121.884 120.300 0.010 0.000 2.639 281 Y HA -0.114 4.446 4.550 0.017 0.000 0.297 281 Y C 2.068 177.946 175.900 -0.036 0.000 1.151 281 Y CA 0.742 58.818 58.100 -0.040 0.000 1.335 281 Y CB -0.896 37.375 38.460 -0.314 0.000 0.994 281 Y HN 0.218 nan 8.280 nan 0.000 0.548 282 N N -1.200 117.511 118.700 0.019 0.000 2.521 282 N HA -0.094 4.657 4.740 0.018 0.000 0.188 282 N C -0.153 175.309 175.510 -0.080 0.000 1.146 282 N CA 0.180 53.213 53.050 -0.029 0.000 0.893 282 N CB -0.115 38.287 38.487 -0.141 0.000 0.975 282 N HN 0.214 nan 8.380 nan 0.000 0.451 283 H N 0.321 119.495 119.070 0.172 0.000 2.488 283 H HA 0.156 4.722 4.556 0.016 0.000 0.322 283 H C 0.970 176.410 175.328 0.186 0.000 1.078 283 H CA -0.677 55.457 56.048 0.143 0.000 1.260 283 H CB 2.328 32.143 29.762 0.089 0.000 1.425 283 H HN -0.099 nan 8.280 nan 0.000 0.471 284 V N 2.868 122.931 119.914 0.248 0.000 2.568 284 V HA -0.256 3.875 4.120 0.018 0.000 0.253 284 V C 2.251 178.443 176.094 0.163 0.000 1.072 284 V CA 2.244 64.655 62.300 0.186 0.000 1.084 284 V CB -0.544 31.348 31.823 0.116 0.000 0.676 284 V HN 0.763 nan 8.190 nan 0.000 0.469 285 S N -0.901 114.898 115.700 0.166 0.000 2.481 285 S HA -0.079 4.402 4.470 0.018 0.000 0.231 285 S C 1.763 176.447 174.600 0.140 0.000 0.996 285 S CA 0.672 58.943 58.200 0.118 0.000 0.942 285 S CB -0.116 63.130 63.200 0.078 0.000 0.768 285 S HN 0.511 nan 8.310 nan 0.000 0.520 286 K N -0.500 120.030 120.400 0.216 0.000 2.365 286 K HA 0.298 4.628 4.320 0.018 0.000 0.195 286 K C -0.724 176.110 176.600 0.391 0.000 1.079 286 K CA 0.280 56.728 56.287 0.268 0.000 0.979 286 K CB 0.408 33.071 32.500 0.271 0.000 0.929 286 K HN 0.564 nan 8.250 nan 0.000 0.523 287 Y N 0.253 120.675 120.300 0.203 0.000 2.358 287 Y HA 0.148 4.708 4.550 0.017 0.000 0.324 287 Y C -0.333 175.643 175.900 0.127 0.000 1.123 287 Y CA -1.424 56.761 58.100 0.142 0.000 1.067 287 Y CB 0.945 39.479 38.460 0.123 0.000 1.230 287 Y HN 0.115 nan 8.280 nan 0.000 0.429 288 C N 2.861 121.872 119.300 -0.482 0.000 3.486 288 C HA 0.715 5.186 4.460 0.018 0.000 0.264 288 C C 1.697 176.441 174.990 -0.410 0.000 1.756 288 C CA 0.374 59.188 59.018 -0.339 0.000 1.764 288 C CB -0.573 27.112 27.740 -0.092 0.000 3.238 288 C HN 0.950 nan 8.230 nan 0.000 0.524 289 A N 2.028 124.374 122.820 -0.790 0.000 1.972 289 A HA 0.297 4.628 4.320 0.018 0.000 0.219 289 A C 1.242 178.804 177.584 -0.038 0.000 1.169 289 A CA 1.856 53.733 52.037 -0.267 0.000 0.635 289 A CB -0.471 18.460 19.000 -0.116 0.000 0.810 289 A HN 1.305 nan 8.150 nan 0.000 0.446 290 S N -2.861 112.689 115.700 -0.250 0.000 2.588 290 S HA 0.694 5.175 4.470 0.018 0.000 0.275 290 S C -0.394 174.249 174.600 0.071 0.000 1.130 290 S CA -0.642 57.548 58.200 -0.017 0.000 0.855 290 S CB 1.308 64.398 63.200 -0.183 0.000 1.116 290 S HN 0.203 nan 8.310 nan 0.000 0.472 291 L N 0.959 122.186 121.223 0.006 0.000 3.298 291 L HA 0.387 4.737 4.340 0.018 0.000 0.296 291 L C 2.074 178.750 176.870 -0.324 0.000 1.237 291 L CA -0.082 54.654 54.840 -0.172 0.000 1.038 291 L CB 0.008 41.984 42.059 -0.139 0.000 1.423 291 L HN 0.960 nan 8.230 nan 0.000 0.605 292 G N 0.741 109.418 108.800 -0.205 0.000 2.475 292 G HA2 -0.285 3.685 3.960 0.018 0.000 0.220 292 G HA3 -0.285 3.685 3.960 0.018 0.000 0.220 292 G C 1.366 175.999 174.900 -0.444 0.000 1.125 292 G CA 1.113 46.080 45.100 -0.223 0.000 0.755 292 G HN 0.625 nan 8.290 nan 0.000 0.565 293 H N -0.109 118.479 119.070 -0.803 0.000 2.561 293 H HA 0.170 4.737 4.556 0.018 0.000 0.278 293 H C 1.402 176.641 175.328 -0.149 0.000 1.014 293 H CA 0.934 56.637 56.048 -0.576 0.000 1.211 293 H CB 0.023 29.480 29.762 -0.507 0.000 1.365 293 H HN 0.193 nan 8.280 nan 0.000 0.594 294 K N 0.989 121.081 120.400 -0.512 0.000 2.444 294 K HA 0.273 4.604 4.320 0.018 0.000 0.193 294 K C 0.613 177.136 176.600 -0.127 0.000 1.024 294 K CA 0.318 56.428 56.287 -0.294 0.000 1.077 294 K CB 0.463 32.758 32.500 -0.341 0.000 0.833 294 K HN 0.311 nan 8.250 nan 0.000 0.517 295 A N 2.234 125.022 122.820 -0.053 0.000 2.362 295 A HA 0.223 4.554 4.320 0.018 0.000 0.276 295 A C 0.175 177.838 177.584 0.131 0.000 1.153 295 A CA -0.428 51.604 52.037 -0.009 0.000 0.813 295 A CB 0.162 19.179 19.000 0.029 0.000 1.081 295 A HN 0.109 nan 8.150 nan 0.000 0.507 296 N N 0.510 119.208 118.700 -0.004 0.000 2.408 296 N HA 0.192 4.942 4.740 0.018 0.000 0.260 296 N C -0.138 175.301 175.510 -0.120 0.000 1.242 296 N CA -0.058 52.988 53.050 -0.008 0.000 0.959 296 N CB 0.401 38.793 38.487 -0.159 0.000 1.201 296 N HN 0.860 nan 8.380 nan 0.000 0.511 297 H N -0.938 117.806 119.070 -0.543 0.000 2.505 297 H HA 0.462 5.027 4.556 0.015 0.000 0.351 297 H C -0.701 174.331 175.328 -0.494 0.000 1.151 297 H CA 0.054 55.621 56.048 -0.802 0.000 1.339 297 H CB 0.672 29.723 29.762 -1.185 0.000 1.483 297 H HN 0.314 nan 8.280 nan 0.000 0.558 298 S N 3.425 118.164 115.700 -1.601 0.000 2.535 298 S HA 0.207 4.688 4.470 0.018 0.000 0.272 298 S C -0.456 173.385 174.600 -1.266 0.000 1.149 298 S CA -0.729 56.764 58.200 -1.179 0.000 0.888 298 S CB 0.297 63.156 63.200 -0.568 0.000 1.110 298 S HN 0.610 nan 8.310 nan 0.000 0.463 299 F N 2.077 121.557 119.950 -0.784 0.000 2.797 299 F HA 0.152 4.687 4.527 0.013 0.000 0.302 299 F C 1.799 177.238 175.800 -0.602 0.000 1.130 299 F CA 0.556 58.102 58.000 -0.757 0.000 1.387 299 F CB 0.650 38.827 39.000 -1.371 0.000 1.107 299 F HN 0.668 nan 8.300 nan 0.000 0.577 300 T N -1.064 113.298 114.554 -0.319 0.000 3.532 300 T HA 0.297 4.658 4.350 0.018 0.000 0.241 300 T C -2.482 172.110 174.700 -0.181 0.000 1.238 300 T CA -1.852 60.150 62.100 -0.164 0.000 1.405 300 T CB 0.077 68.902 68.868 -0.071 0.000 0.971 300 T HN -0.191 nan 8.240 nan 0.000 0.640 301 P HA 0.244 nan 4.420 nan 0.000 0.272 301 P C -0.146 177.071 177.300 -0.139 0.000 1.223 301 P CA -0.262 62.714 63.100 -0.208 0.000 0.784 301 P CB 0.895 32.461 31.700 -0.224 0.000 0.923 302 N N -0.164 118.453 118.700 -0.139 0.000 2.205 302 N HA 0.114 4.865 4.740 0.018 0.000 0.201 302 N C -0.200 175.255 175.510 -0.092 0.000 1.128 302 N CA -0.095 52.895 53.050 -0.099 0.000 0.867 302 N CB -0.325 38.106 38.487 -0.094 0.000 0.996 302 N HN 0.222 nan 8.380 nan 0.000 0.503 303 C N 0.240 119.467 119.300 -0.121 0.000 3.154 303 C HA 0.782 5.253 4.460 0.018 0.000 0.312 303 C C -0.390 174.510 174.990 -0.149 0.000 1.349 303 C CA -1.230 57.720 59.018 -0.115 0.000 1.518 303 C CB 1.254 28.916 27.740 -0.130 0.000 1.934 303 C HN 0.442 nan 8.230 nan 0.000 0.462 304 I N -1.557 118.939 120.570 -0.124 0.000 3.074 304 I HA 0.591 4.772 4.170 0.018 0.000 0.310 304 I C -1.609 174.451 176.117 -0.097 0.000 1.153 304 I CA -0.871 60.347 61.300 -0.136 0.000 0.993 304 I CB 1.496 39.488 38.000 -0.014 0.000 1.237 304 I HN 0.626 nan 8.210 nan 0.000 0.443 305 Y N 1.457 121.798 120.300 0.067 0.000 2.316 305 Y HA 0.476 5.036 4.550 0.017 0.000 0.331 305 Y C -0.182 175.768 175.900 0.083 0.000 1.083 305 Y CA -0.101 58.039 58.100 0.068 0.000 1.206 305 Y CB 1.046 39.514 38.460 0.013 0.000 1.195 305 Y HN 0.534 nan 8.280 nan 0.000 0.497 306 D N 1.947 122.516 120.400 0.282 0.000 2.547 306 D HA 0.349 5.000 4.640 0.018 0.000 0.231 306 D C -0.604 175.851 176.300 0.258 0.000 1.099 306 D CA -0.650 53.490 54.000 0.233 0.000 0.901 306 D CB 1.546 42.481 40.800 0.225 0.000 1.478 306 D HN 0.286 nan 8.370 nan 0.000 0.471 307 M N 1.444 121.174 119.600 0.216 0.000 2.248 307 M HA 0.253 4.744 4.480 0.018 0.000 0.337 307 M C -0.445 176.042 176.300 0.311 0.000 1.121 307 M CA 0.176 55.603 55.300 0.211 0.000 1.155 307 M CB -0.074 32.608 32.600 0.137 0.000 1.514 307 M HN 0.377 nan 8.290 nan 0.000 0.452 308 F N 0.977 121.008 119.950 0.135 0.000 2.615 308 F HA 0.457 4.995 4.527 0.019 0.000 0.312 308 F C -1.207 174.620 175.800 0.045 0.000 1.119 308 F CA -0.815 57.272 58.000 0.144 0.000 0.979 308 F CB 1.336 40.505 39.000 0.281 0.000 1.266 308 F HN 0.172 nan 8.300 nan 0.000 0.444 309 V N 5.863 125.454 119.914 -0.538 0.000 2.311 309 V HA 0.261 4.392 4.120 0.018 0.000 0.275 309 V C -0.296 175.506 176.094 -0.487 0.000 1.022 309 V CA -0.507 61.523 62.300 -0.450 0.000 0.830 309 V CB 0.672 32.038 31.823 -0.761 0.000 1.012 309 V HN 0.647 nan 8.190 nan 0.000 0.452 310 H N 8.241 127.210 119.070 -0.169 0.000 2.473 310 H HA 0.345 4.912 4.556 0.018 0.000 0.327 310 H C -1.661 173.430 175.328 -0.395 0.000 1.105 310 H CA -1.914 53.983 56.048 -0.252 0.000 1.280 310 H CB 2.785 32.505 29.762 -0.070 0.000 1.450 310 H HN 0.320 nan 8.280 nan 0.000 0.492 311 P HA -0.109 nan 4.420 nan 0.000 0.221 311 P C 1.309 178.548 177.300 -0.101 0.000 1.150 311 P CA 1.033 63.858 63.100 -0.458 0.000 0.800 311 P CB 0.716 31.954 31.700 -0.770 0.000 0.787 312 R N -0.813 119.630 120.500 -0.094 0.000 2.103 312 R HA 0.125 4.475 4.340 0.018 0.000 0.212 312 R C 2.150 178.197 176.300 -0.422 0.000 1.107 312 R CA 0.527 56.432 56.100 -0.324 0.000 1.025 312 R CB -0.379 29.523 30.300 -0.663 0.000 0.929 312 R HN 0.059 nan 8.270 nan 0.000 0.456 313 F N 0.866 120.751 119.950 -0.108 0.000 2.743 313 F HA 0.296 4.834 4.527 0.019 0.000 0.297 313 F C 1.498 177.229 175.800 -0.115 0.000 1.131 313 F CA 0.292 58.152 58.000 -0.232 0.000 1.426 313 F CB 0.358 39.144 39.000 -0.358 0.000 1.116 313 F HN 0.399 nan 8.300 nan 0.000 0.583 314 G N 0.612 109.535 108.800 0.205 0.000 2.553 314 G HA2 -0.249 3.721 3.960 0.018 0.000 0.242 314 G HA3 -0.249 3.721 3.960 0.018 0.000 0.242 314 G C -2.822 172.179 174.900 0.168 0.000 1.277 314 G CA -1.150 44.115 45.100 0.274 0.000 0.910 314 G HN 0.007 nan 8.290 nan 0.000 0.576 315 P HA 0.471 nan 4.420 nan 0.000 0.269 315 P C 0.337 177.696 177.300 0.100 0.000 1.252 315 P CA 0.512 63.666 63.100 0.090 0.000 0.780 315 P CB 0.073 31.813 31.700 0.068 0.000 0.829 316 I N -0.531 120.127 120.570 0.146 0.000 3.673 316 I HA 0.629 4.809 4.170 0.018 0.000 0.294 316 I C -0.935 175.291 176.117 0.181 0.000 1.163 316 I CA -1.370 60.006 61.300 0.127 0.000 1.138 316 I CB 1.747 39.818 38.000 0.119 0.000 1.348 316 I HN -0.075 nan 8.210 nan 0.000 0.455 317 K N 0.328 120.835 120.400 0.178 0.000 2.400 317 K HA 0.696 5.027 4.320 0.018 0.000 0.246 317 K C -1.265 175.535 176.600 0.333 0.000 0.995 317 K CA -0.660 55.758 56.287 0.220 0.000 0.840 317 K CB 2.445 34.973 32.500 0.047 0.000 1.293 317 K HN 0.910 nan 8.250 nan 0.000 0.445 318 C N -0.918 118.597 119.300 0.358 0.000 2.973 318 C HA 0.709 5.180 4.460 0.018 0.000 0.329 318 C C -0.326 174.829 174.990 0.275 0.000 1.327 318 C CA -1.088 58.105 59.018 0.291 0.000 1.632 318 C CB 0.131 27.988 27.740 0.196 0.000 2.098 318 C HN 0.748 nan 8.230 nan 0.000 0.469 319 I N 1.987 122.646 120.570 0.148 0.000 2.339 319 I HA 0.516 4.696 4.170 0.018 0.000 0.290 319 I C 0.161 176.308 176.117 0.050 0.000 0.994 319 I CA -0.109 61.261 61.300 0.117 0.000 1.191 319 I CB 0.952 38.991 38.000 0.065 0.000 1.343 319 I HN 0.741 nan 8.210 nan 0.000 0.458 320 R N 4.655 125.191 120.500 0.061 0.000 2.599 320 R HA 0.439 4.790 4.340 0.018 0.000 0.295 320 R C -0.392 175.923 176.300 0.025 0.000 0.963 320 R CA -0.482 55.658 56.100 0.067 0.000 0.883 320 R CB 1.837 32.210 30.300 0.121 0.000 1.171 320 R HN 0.754 nan 8.270 nan 0.000 0.450 321 T N 1.326 115.892 114.554 0.021 0.000 2.926 321 T HA 0.136 4.497 4.350 0.018 0.000 0.307 321 T C 1.330 176.035 174.700 0.009 0.000 1.059 321 T CA -0.475 61.624 62.100 -0.002 0.000 1.122 321 T CB 0.737 69.605 68.868 0.000 0.000 0.972 321 T HN 0.607 nan 8.240 nan 0.000 0.545 322 L N 1.329 122.547 121.223 -0.009 0.000 2.375 322 L HA 0.268 4.618 4.340 0.018 0.000 0.215 322 L C 1.546 178.418 176.870 0.004 0.000 1.108 322 L CA 0.307 55.147 54.840 -0.000 0.000 0.830 322 L CB -0.244 41.807 42.059 -0.014 0.000 0.959 322 L HN 0.810 nan 8.230 nan 0.000 0.457 323 R N -1.268 119.231 120.500 -0.002 0.000 3.014 323 R HA 0.613 4.964 4.340 0.018 0.000 0.262 323 R C -1.009 175.291 176.300 0.001 0.000 1.066 323 R CA -0.524 55.577 56.100 0.002 0.000 0.939 323 R CB 0.796 31.094 30.300 -0.003 0.000 1.372 323 R HN -0.211 nan 8.270 nan 0.000 0.431 324 A N 0.992 123.814 122.820 0.003 0.000 2.511 324 A HA 0.479 4.810 4.320 0.018 0.000 0.242 324 A C -0.227 177.355 177.584 -0.004 0.000 1.069 324 A CA -0.166 51.873 52.037 0.003 0.000 0.763 324 A CB 0.326 19.330 19.000 0.005 0.000 1.001 324 A HN 0.359 nan 8.150 nan 0.000 0.498 325 V N 2.951 122.863 119.914 -0.004 0.000 2.789 325 V HA 0.393 4.524 4.120 0.018 0.000 0.311 325 V C -0.296 175.800 176.094 0.003 0.000 1.073 325 V CA -0.838 61.456 62.300 -0.009 0.000 0.921 325 V CB 1.946 33.756 31.823 -0.022 0.000 1.009 325 V HN 0.983 nan 8.190 nan 0.000 0.426 326 E N 1.638 121.843 120.200 0.009 0.000 2.250 326 E HA 0.645 5.006 4.350 0.018 0.000 0.265 326 E C 0.115 176.740 176.600 0.041 0.000 1.033 326 E CA -0.538 55.876 56.400 0.023 0.000 0.888 326 E CB 1.827 31.541 29.700 0.024 0.000 1.151 326 E HN 0.834 nan 8.360 nan 0.000 0.412 327 A N 1.639 124.487 122.820 0.048 0.000 2.511 327 A HA 0.090 4.421 4.320 0.018 0.000 0.242 327 A C 0.157 177.810 177.584 0.114 0.000 1.069 327 A CA 0.286 52.368 52.037 0.075 0.000 0.763 327 A CB -0.113 18.919 19.000 0.053 0.000 1.001 327 A HN 0.712 nan 8.150 nan 0.000 0.498 328 D N -0.517 120.003 120.400 0.199 0.000 3.077 328 D HA -0.148 4.502 4.640 0.018 0.000 0.212 328 D C 0.216 176.684 176.300 0.280 0.000 1.125 328 D CA 1.676 55.844 54.000 0.280 0.000 0.970 328 D CB -1.172 39.743 40.800 0.193 0.000 1.110 328 D HN 0.940 nan 8.370 nan 0.000 0.419 329 E N 1.094 121.393 120.200 0.164 0.000 2.313 329 E HA 0.231 4.592 4.350 0.018 0.000 0.276 329 E C -0.003 176.577 176.600 -0.033 0.000 1.031 329 E CA -0.407 56.043 56.400 0.083 0.000 0.857 329 E CB 0.939 30.646 29.700 0.011 0.000 1.040 329 E HN 0.144 nan 8.360 nan 0.000 0.408 330 E N 4.181 124.250 120.200 -0.220 0.000 2.360 330 E HA 0.112 4.473 4.350 0.018 0.000 0.269 330 E C -0.812 175.519 176.600 -0.449 0.000 1.022 330 E CA -0.363 55.582 56.400 -0.758 0.000 0.887 330 E CB 0.617 29.770 29.700 -0.913 0.000 0.990 330 E HN 0.462 nan 8.360 nan 0.000 0.426 331 L N 4.599 125.548 121.223 -0.456 0.000 2.276 331 L HA 0.349 4.700 4.340 0.018 0.000 0.286 331 L C 0.260 176.965 176.870 -0.275 0.000 1.061 331 L CA -0.510 54.159 54.840 -0.286 0.000 0.807 331 L CB 1.148 43.073 42.059 -0.224 0.000 1.177 331 L HN 0.642 nan 8.230 nan 0.000 0.429 332 T N 0.238 114.651 114.554 -0.234 0.000 2.907 332 T HA 0.816 5.176 4.350 0.018 0.000 0.292 332 T C -0.542 174.023 174.700 -0.226 0.000 1.043 332 T CA -0.754 61.205 62.100 -0.235 0.000 1.003 332 T CB 2.295 70.992 68.868 -0.286 0.000 1.084 332 T HN 0.195 nan 8.240 nan 0.000 0.483 333 V N 0.629 120.414 119.914 -0.214 0.000 2.925 333 V HA 0.793 4.924 4.120 0.018 0.000 0.311 333 V C 0.122 176.125 176.094 -0.152 0.000 1.104 333 V CA -1.340 60.803 62.300 -0.261 0.000 0.954 333 V CB 1.986 33.475 31.823 -0.556 0.000 1.022 333 V HN 1.347 nan 8.190 nan 0.000 0.427 334 A N 1.937 124.688 122.820 -0.114 0.000 2.347 334 A HA 0.509 4.840 4.320 0.018 0.000 0.287 334 A C 0.340 178.109 177.584 0.308 0.000 1.199 334 A CA -0.110 51.957 52.037 0.050 0.000 0.851 334 A CB -0.139 18.887 19.000 0.044 0.000 1.118 334 A HN 0.774 nan 8.150 nan 0.000 0.525 335 Y N 2.314 122.738 120.300 0.207 0.000 2.333 335 Y HA 0.030 4.592 4.550 0.020 0.000 0.290 335 Y C 2.125 177.843 175.900 -0.303 0.000 1.144 335 Y CA 0.694 58.696 58.100 -0.163 0.000 1.228 335 Y CB -0.764 37.288 38.460 -0.680 0.000 0.985 335 Y HN 1.081 nan 8.280 nan 0.000 0.542 336 G N -0.599 108.228 108.800 0.044 0.000 2.246 336 G HA2 -0.327 3.644 3.960 0.018 0.000 0.273 336 G HA3 -0.327 3.644 3.960 0.018 0.000 0.273 336 G C -0.151 174.741 174.900 -0.013 0.000 1.055 336 G CA -0.081 45.082 45.100 0.105 0.000 0.851 336 G HN 0.463 nan 8.290 nan 0.000 0.500 337 Y N 0.463 120.674 120.300 -0.148 0.000 2.379 337 Y HA 0.204 4.763 4.550 0.015 0.000 0.337 337 Y C 1.257 176.850 175.900 -0.512 0.000 1.238 337 Y CA -0.901 56.989 58.100 -0.350 0.000 1.405 337 Y CB 0.546 38.552 38.460 -0.756 0.000 1.310 337 Y HN 0.171 nan 8.280 nan 0.000 0.569 338 D N 1.350 121.683 120.400 -0.112 0.000 2.472 338 D HA 0.004 4.655 4.640 0.018 0.000 0.237 338 D C -0.660 175.494 176.300 -0.243 0.000 1.141 338 D CA 0.852 54.767 54.000 -0.143 0.000 0.875 338 D CB 0.436 41.234 40.800 -0.003 0.000 1.192 338 D HN 0.578 nan 8.370 nan 0.000 0.450 339 H N -1.322 117.847 119.070 0.166 0.000 2.797 339 H HA 0.455 5.021 4.556 0.017 0.000 0.372 339 H C -0.483 174.899 175.328 0.091 0.000 1.168 339 H CA -0.966 55.171 56.048 0.149 0.000 1.163 339 H CB 1.624 31.481 29.762 0.158 0.000 1.778 339 H HN 0.211 nan 8.280 nan 0.000 0.551 340 S N 1.729 117.553 115.700 0.206 0.000 2.707 340 S HA 0.447 4.928 4.470 0.018 0.000 0.312 340 S C -2.470 172.178 174.600 0.081 0.000 1.116 340 S CA -1.346 56.922 58.200 0.114 0.000 1.078 340 S CB 0.783 64.031 63.200 0.080 0.000 0.997 340 S HN 0.401 nan 8.310 nan 0.000 0.477 349 A N 2.976 125.557 122.820 -0.399 0.000 2.567 349 A HA 0.673 5.004 4.320 0.018 0.000 0.291 349 A C -3.051 173.693 177.584 -1.400 0.000 1.048 349 A CA -1.194 50.108 52.037 -1.225 0.000 0.661 349 A CB 1.142 19.695 19.000 -0.744 0.000 1.288 349 A HN 0.262 nan 8.150 nan 0.000 0.424 350 P HA 0.152 nan 4.420 nan 0.000 0.268 350 P C 0.733 177.612 177.300 -0.701 0.000 1.208 350 P CA 0.195 62.641 63.100 -1.091 0.000 0.777 350 P CB 0.631 31.728 31.700 -1.005 0.000 0.875 351 E N 2.553 122.545 120.200 -0.347 0.000 2.058 351 E HA -0.193 4.168 4.350 0.018 0.000 0.194 351 E C 1.503 178.050 176.600 -0.088 0.000 0.997 351 E CA 1.260 57.570 56.400 -0.150 0.000 0.801 351 E CB -0.325 29.366 29.700 -0.015 0.000 0.746 351 E HN 0.633 nan 8.360 nan 0.000 0.450 352 W N 0.047 121.364 121.300 0.027 0.000 2.350 352 W HA -0.250 4.420 4.660 0.016 0.000 0.289 352 W C 1.646 178.226 176.519 0.101 0.000 1.215 352 W CA 0.668 58.048 57.345 0.059 0.000 1.236 352 W CB -1.154 28.342 29.460 0.060 0.000 1.130 352 W HN 0.168 nan 8.180 nan 0.000 0.541 353 Y N 2.366 122.094 120.300 -0.952 0.000 2.184 353 Y HA -0.192 4.368 4.550 0.018 0.000 0.290 353 Y C 2.964 178.745 175.900 -0.198 0.000 1.129 353 Y CA 2.873 60.461 58.100 -0.854 0.000 1.144 353 Y CB -0.751 36.968 38.460 -1.234 0.000 0.995 353 Y HN -0.033 nan 8.280 nan 0.000 0.513 354 Q N -0.786 118.977 119.800 -0.062 0.000 2.124 354 Q HA -0.178 4.173 4.340 0.018 0.000 0.202 354 Q C 2.294 178.291 176.000 -0.004 0.000 0.977 354 Q CA 1.924 57.726 55.803 -0.001 0.000 0.850 354 Q CB -0.338 28.393 28.738 -0.012 0.000 0.901 354 Q HN 0.377 nan 8.270 nan 0.000 0.429 355 V N 1.192 121.119 119.914 0.022 0.000 2.261 355 V HA -0.286 3.844 4.120 0.018 0.000 0.246 355 V C 2.156 178.299 176.094 0.081 0.000 1.047 355 V CA 2.188 64.524 62.300 0.059 0.000 1.015 355 V CB -0.561 31.323 31.823 0.101 0.000 0.642 355 V HN 0.410 nan 8.190 nan 0.000 0.446 356 E N -0.362 119.921 120.200 0.138 0.000 2.204 356 E HA -0.251 4.110 4.350 0.018 0.000 0.195 356 E C 2.100 178.824 176.600 0.205 0.000 0.990 356 E CA 1.126 57.653 56.400 0.211 0.000 0.821 356 E CB -0.079 29.808 29.700 0.312 0.000 0.750 356 E HN 0.447 nan 8.360 nan 0.000 0.477 357 L N 1.358 122.618 121.223 0.062 0.000 2.017 357 L HA -0.172 4.179 4.340 0.018 0.000 0.208 357 L C 1.861 178.640 176.870 -0.151 0.000 1.073 357 L CA 1.895 56.583 54.840 -0.253 0.000 0.745 357 L CB -0.270 41.635 42.059 -0.256 0.000 0.894 357 L HN -0.059 nan 8.230 nan 0.000 0.432 358 K N -0.393 119.970 120.400 -0.062 0.000 2.026 358 K HA -0.079 4.251 4.320 0.018 0.000 0.208 358 K C 2.107 178.685 176.600 -0.036 0.000 1.048 358 K CA 1.349 57.604 56.287 -0.053 0.000 0.929 358 K CB -0.477 32.008 32.500 -0.024 0.000 0.713 358 K HN 0.467 nan 8.250 nan 0.000 0.439 359 A N 1.195 124.026 122.820 0.018 0.000 1.940 359 A HA -0.191 4.139 4.320 0.018 0.000 0.219 359 A C 1.998 179.611 177.584 0.049 0.000 1.176 359 A CA 1.273 53.333 52.037 0.039 0.000 0.631 359 A CB -0.663 18.385 19.000 0.080 0.000 0.814 359 A HN 0.379 nan 8.150 nan 0.000 0.446 360 F N 0.887 120.780 119.950 -0.095 0.000 2.146 360 F HA -0.152 4.383 4.527 0.014 0.000 0.298 360 F C 2.334 178.040 175.800 -0.158 0.000 1.096 360 F CA 2.034 59.958 58.000 -0.127 0.000 1.275 360 F CB -0.597 38.256 39.000 -0.246 0.000 1.008 360 F HN 0.340 nan 8.300 nan 0.000 0.480 361 Q N -0.013 119.560 119.800 -0.378 0.000 2.226 361 Q HA -0.078 4.273 4.340 0.018 0.000 0.204 361 Q C 2.016 177.827 176.000 -0.315 0.000 0.975 361 Q CA 1.189 56.731 55.803 -0.435 0.000 0.866 361 Q CB -0.415 28.169 28.738 -0.257 0.000 0.915 361 Q HN 0.498 nan 8.270 nan 0.000 0.440 362 A N 0.034 122.729 122.820 -0.208 0.000 2.278 362 A HA 0.109 4.440 4.320 0.018 0.000 0.212 362 A C 0.762 178.263 177.584 -0.139 0.000 1.213 362 A CA 0.355 52.307 52.037 -0.143 0.000 0.840 362 A CB 0.321 19.271 19.000 -0.083 0.000 0.866 362 A HN 0.119 nan 8.150 nan 0.000 0.489 363 T N -1.987 112.451 114.554 -0.193 0.000 2.676 363 T HA 0.721 5.082 4.350 0.018 0.000 0.269 363 T C -0.189 174.364 174.700 -0.244 0.000 0.952 363 T CA 0.830 62.839 62.100 -0.152 0.000 1.040 363 T CB 1.152 69.969 68.868 -0.086 0.000 1.352 363 T HN 1.559 nan 8.240 nan 0.000 0.554 364 Q N 0.000 119.703 119.800 -0.161 0.000 2.315 364 Q HA 0.000 4.351 4.340 0.018 0.000 0.214 364 Q CA 0.000 55.714 55.803 -0.149 0.000 1.022 364 Q CB 0.000 28.562 28.738 -0.293 0.000 1.108 364 Q HN 0.000 nan 8.270 nan 0.000 0.481