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 2jd8_1_T DATA FIRST_RESID 1 DATA SEQUENCE MLSERMLKAL NDQLNRELYS AYLYFAMAAY FEDLGLEGFA NWMKAQAEEE DATA SEQUENCE IGHALRFYNY IYDRNGRVEL DEIPKPPKEW ESPLKAFEAA YEHEKFISKS DATA SEQUENCE IYELAALAEE EKDYSTRAFL EWFINEQVEE EASVKKILDK LKFAKDSPQI DATA SEQUENCE LFMLDKELSA RAPKLPG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 L N 1.770 122.959 121.223 -0.056 0.000 2.346 2 L HA 0.453 4.792 4.340 -0.001 0.000 0.276 2 L C 0.508 177.357 176.870 -0.035 0.000 1.006 2 L CA -0.627 54.186 54.840 -0.044 0.000 0.817 2 L CB 1.990 44.002 42.059 -0.077 0.000 1.272 2 L HN 0.281 nan 8.230 nan 0.000 0.421 3 S N 0.588 116.277 115.700 -0.018 0.000 2.579 3 S HA 0.007 4.476 4.470 -0.001 0.000 0.275 3 S C 0.972 175.557 174.600 -0.025 0.000 1.345 3 S CA -0.115 58.074 58.200 -0.018 0.000 1.031 3 S CB 1.128 64.322 63.200 -0.010 0.000 0.892 3 S HN 0.836 nan 8.310 nan 0.000 0.529 4 E N 1.719 121.904 120.200 -0.026 0.000 2.110 4 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 4 E C 2.130 178.715 176.600 -0.025 0.000 0.988 4 E CA 0.986 57.368 56.400 -0.030 0.000 0.804 4 E CB -0.153 29.531 29.700 -0.027 0.000 0.745 4 E HN 0.802 nan 8.360 nan 0.000 0.458 5 R N -0.329 120.161 120.500 -0.018 0.000 2.120 5 R HA -0.157 4.182 4.340 -0.001 0.000 0.234 5 R C 2.297 178.590 176.300 -0.012 0.000 1.123 5 R CA 1.595 57.687 56.100 -0.014 0.000 0.975 5 R CB -0.119 30.175 30.300 -0.010 0.000 0.866 5 R HN 0.255 nan 8.270 nan 0.000 0.446 6 M N 0.182 119.777 119.600 -0.008 0.000 2.160 6 M HA -0.060 4.419 4.480 -0.001 0.000 0.264 6 M C 1.819 178.119 176.300 0.000 0.000 1.073 6 M CA 1.331 56.634 55.300 0.006 0.000 1.142 6 M CB -0.502 32.108 32.600 0.017 0.000 1.358 6 M HN 0.220 nan 8.290 nan 0.000 0.422 7 L N 0.556 121.765 121.223 -0.025 0.000 2.081 7 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 7 L C 2.233 179.074 176.870 -0.047 0.000 1.080 7 L CA 2.053 56.862 54.840 -0.051 0.000 0.754 7 L CB -0.947 41.064 42.059 -0.079 0.000 0.893 7 L HN 0.464 nan 8.230 nan 0.000 0.433 8 K N -1.197 119.180 120.400 -0.039 0.000 2.148 8 K HA -0.106 4.213 4.320 -0.001 0.000 0.204 8 K C 1.938 178.513 176.600 -0.041 0.000 1.050 8 K CA 1.072 57.335 56.287 -0.039 0.000 0.942 8 K CB -0.096 32.385 32.500 -0.031 0.000 0.724 8 K HN 0.476 nan 8.250 nan 0.000 0.446 9 A N 1.170 123.972 122.820 -0.030 0.000 1.872 9 A HA -0.069 4.250 4.320 -0.001 0.000 0.214 9 A C 2.052 179.601 177.584 -0.058 0.000 1.187 9 A CA 0.905 52.920 52.037 -0.038 0.000 0.614 9 A CB -0.570 18.422 19.000 -0.013 0.000 0.826 9 A HN 0.243 nan 8.150 nan 0.000 0.442 10 L N 0.027 121.248 121.223 -0.003 0.000 1.990 10 L HA -0.278 4.061 4.340 -0.001 0.000 0.213 10 L C 2.436 179.250 176.870 -0.093 0.000 1.072 10 L CA 1.611 56.471 54.840 0.035 0.000 0.755 10 L CB -0.792 41.355 42.059 0.146 0.000 0.889 10 L HN 0.414 nan 8.230 nan 0.000 0.432 11 N N -0.067 118.591 118.700 -0.070 0.000 2.149 11 N HA -0.196 4.543 4.740 -0.001 0.000 0.188 11 N C 1.435 176.880 175.510 -0.107 0.000 1.019 11 N CA 1.657 54.660 53.050 -0.079 0.000 0.857 11 N CB -0.312 38.138 38.487 -0.062 0.000 0.997 11 N HN 0.377 nan 8.380 nan 0.000 0.426 12 D N 0.431 120.763 120.400 -0.114 0.000 2.117 12 D HA -0.123 4.516 4.640 -0.001 0.000 0.198 12 D C 1.981 178.174 176.300 -0.179 0.000 0.982 12 D CA 0.804 54.739 54.000 -0.108 0.000 0.828 12 D CB -0.275 40.475 40.800 -0.084 0.000 0.967 12 D HN 0.169 nan 8.370 nan 0.000 0.464 13 Q N 0.657 120.265 119.800 -0.320 0.000 2.084 13 Q HA -0.050 4.290 4.340 -0.001 0.000 0.202 13 Q C 2.139 177.787 176.000 -0.587 0.000 0.978 13 Q CA 0.797 56.278 55.803 -0.536 0.000 0.844 13 Q CB -0.551 27.686 28.738 -0.836 0.000 0.898 13 Q HN 0.364 nan 8.270 nan 0.000 0.426 14 L N 0.158 121.057 121.223 -0.541 0.000 2.013 14 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 14 L C 1.762 178.597 176.870 -0.059 0.000 1.073 14 L CA 1.773 56.483 54.840 -0.216 0.000 0.753 14 L CB -0.362 41.690 42.059 -0.012 0.000 0.890 14 L HN 0.352 nan 8.230 nan 0.000 0.432 15 N N -0.501 118.168 118.700 -0.050 0.000 2.270 15 N HA -0.149 4.590 4.740 -0.001 0.000 0.181 15 N C 1.770 177.328 175.510 0.081 0.000 1.016 15 N CA 0.900 53.966 53.050 0.027 0.000 0.870 15 N CB -0.050 38.450 38.487 0.020 0.000 0.979 15 N HN 0.446 nan 8.380 nan 0.000 0.431 16 R N 1.145 121.665 120.500 0.034 0.000 2.096 16 R HA -0.044 4.296 4.340 -0.001 0.000 0.235 16 R C 1.723 178.150 176.300 0.212 0.000 1.127 16 R CA 0.806 56.987 56.100 0.136 0.000 0.968 16 R CB -0.057 30.252 30.300 0.014 0.000 0.861 16 R HN 0.268 nan 8.270 nan 0.000 0.440 17 E N 0.998 121.273 120.200 0.125 0.000 2.072 17 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 17 E C 2.209 178.937 176.600 0.213 0.000 0.985 17 E CA 0.892 57.425 56.400 0.222 0.000 0.801 17 E CB -0.195 29.664 29.700 0.265 0.000 0.750 17 E HN 0.332 nan 8.360 nan 0.000 0.452 18 L N 0.056 121.381 121.223 0.170 0.000 2.046 18 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 18 L C 2.618 179.591 176.870 0.173 0.000 1.077 18 L CA 1.322 56.247 54.840 0.142 0.000 0.747 18 L CB -0.567 41.553 42.059 0.101 0.000 0.896 18 L HN 0.129 nan 8.230 nan 0.000 0.432 19 Y N 0.717 121.092 120.300 0.125 0.000 2.207 19 Y HA -0.277 4.272 4.550 -0.002 0.000 0.287 19 Y C 2.708 178.664 175.900 0.093 0.000 1.156 19 Y CA 1.569 59.758 58.100 0.148 0.000 1.182 19 Y CB -0.248 38.303 38.460 0.152 0.000 0.979 19 Y HN 0.117 nan 8.280 nan 0.000 0.521 20 S N 0.696 116.409 115.700 0.021 0.000 2.359 20 S HA -0.285 4.184 4.470 -0.001 0.000 0.224 20 S C 2.343 176.798 174.600 -0.241 0.000 1.035 20 S CA 1.288 59.382 58.200 -0.176 0.000 1.018 20 S CB -1.071 62.289 63.200 0.266 0.000 0.876 20 S HN 0.657 nan 8.310 nan 0.000 0.448 21 A N 0.931 123.774 122.820 0.039 0.000 1.892 21 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 21 A C 2.053 179.721 177.584 0.141 0.000 1.188 21 A CA 1.799 53.908 52.037 0.120 0.000 0.631 21 A CB -1.063 17.999 19.000 0.104 0.000 0.822 21 A HN 0.510 nan 8.150 nan 0.000 0.447 22 Y N -0.372 119.870 120.300 -0.095 0.000 2.242 22 Y HA -0.107 4.443 4.550 -0.000 0.000 0.291 22 Y C 2.116 177.910 175.900 -0.176 0.000 1.137 22 Y CA 1.077 59.157 58.100 -0.034 0.000 1.181 22 Y CB -0.570 37.871 38.460 -0.031 0.000 0.989 22 Y HN 0.273 nan 8.280 nan 0.000 0.527 23 L N -0.700 120.222 121.223 -0.501 0.000 2.012 23 L HA -0.271 4.068 4.340 -0.001 0.000 0.210 23 L C 1.994 178.659 176.870 -0.341 0.000 1.073 23 L CA 1.998 56.459 54.840 -0.632 0.000 0.748 23 L CB -1.256 40.163 42.059 -1.066 0.000 0.891 23 L HN 0.169 nan 8.230 nan 0.000 0.431 24 Y N -1.827 118.442 120.300 -0.052 0.000 2.293 24 Y HA -0.200 4.349 4.550 -0.001 0.000 0.291 24 Y C 2.343 178.352 175.900 0.181 0.000 1.137 24 Y CA 1.042 59.169 58.100 0.046 0.000 1.202 24 Y CB -1.023 37.471 38.460 0.056 0.000 0.990 24 Y HN 0.227 nan 8.280 nan 0.000 0.537 25 F N 0.466 120.488 119.950 0.120 0.000 2.186 25 F HA -0.077 4.449 4.527 -0.001 0.000 0.299 25 F C 2.280 178.118 175.800 0.062 0.000 1.090 25 F CA 0.772 58.837 58.000 0.108 0.000 1.307 25 F CB -0.841 38.238 39.000 0.132 0.000 1.019 25 F HN -0.017 nan 8.300 nan 0.000 0.489 26 A N 0.024 122.820 122.820 -0.040 0.000 1.930 26 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 26 A C 2.350 180.021 177.584 0.145 0.000 1.175 26 A CA 1.668 53.653 52.037 -0.086 0.000 0.627 26 A CB -0.740 18.196 19.000 -0.107 0.000 0.815 26 A HN 0.443 nan 8.150 nan 0.000 0.443 27 M N -0.648 119.051 119.600 0.166 0.000 2.159 27 M HA -0.140 4.339 4.480 -0.001 0.000 0.263 27 M C 2.516 179.051 176.300 0.392 0.000 1.063 27 M CA 1.260 56.643 55.300 0.138 0.000 1.110 27 M CB -0.361 32.235 32.600 -0.008 0.000 1.374 27 M HN 0.497 nan 8.290 nan 0.000 0.411 28 A N 0.408 123.459 122.820 0.386 0.000 1.917 28 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 28 A C 2.307 180.059 177.584 0.281 0.000 1.182 28 A CA 2.131 54.407 52.037 0.398 0.000 0.633 28 A CB -0.941 18.294 19.000 0.391 0.000 0.819 28 A HN 0.532 nan 8.150 nan 0.000 0.448 29 A N -1.719 121.179 122.820 0.130 0.000 1.929 29 A HA -0.016 4.303 4.320 -0.001 0.000 0.216 29 A C 2.115 179.767 177.584 0.113 0.000 1.176 29 A CA 1.566 53.630 52.037 0.044 0.000 0.628 29 A CB -0.757 18.176 19.000 -0.111 0.000 0.816 29 A HN 0.739 nan 8.150 nan 0.000 0.444 30 Y N -0.275 120.039 120.300 0.023 0.000 2.097 30 Y HA -0.232 4.317 4.550 -0.001 0.000 0.282 30 Y C 1.894 177.757 175.900 -0.062 0.000 1.152 30 Y CA 1.920 59.995 58.100 -0.041 0.000 1.136 30 Y CB -0.679 37.743 38.460 -0.063 0.000 0.975 30 Y HN 0.259 nan 8.280 nan 0.000 0.498 31 F N 0.648 120.596 119.950 -0.002 0.000 2.171 31 F HA -0.112 4.414 4.527 -0.002 0.000 0.300 31 F C 2.507 178.263 175.800 -0.073 0.000 1.090 31 F CA 1.805 59.733 58.000 -0.121 0.000 1.293 31 F CB -0.776 38.282 39.000 0.098 0.000 1.013 31 F HN 0.137 nan 8.300 nan 0.000 0.486 32 E N 0.340 120.646 120.200 0.176 0.000 2.072 32 E HA -0.245 4.104 4.350 -0.001 0.000 0.191 32 E C 1.803 178.424 176.600 0.035 0.000 0.985 32 E CA 1.555 58.022 56.400 0.112 0.000 0.801 32 E CB -0.228 29.537 29.700 0.108 0.000 0.750 32 E HN 0.365 nan 8.360 nan 0.000 0.452 33 D N -0.900 119.494 120.400 -0.010 0.000 2.144 33 D HA -0.154 4.485 4.640 -0.001 0.000 0.199 33 D C 1.356 177.613 176.300 -0.071 0.000 0.984 33 D CA 0.703 54.679 54.000 -0.039 0.000 0.834 33 D CB 0.008 40.779 40.800 -0.048 0.000 0.955 33 D HN 0.166 nan 8.370 nan 0.000 0.465 34 L N -0.198 120.941 121.223 -0.141 0.000 2.610 34 L HA 0.279 4.618 4.340 -0.001 0.000 0.232 34 L C 1.852 178.699 176.870 -0.039 0.000 1.149 34 L CA 1.173 55.930 54.840 -0.137 0.000 0.872 34 L CB -0.501 41.395 42.059 -0.272 0.000 0.992 34 L HN 0.352 nan 8.230 nan 0.000 0.447 35 G N -0.501 108.299 108.800 0.001 0.000 2.155 35 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.257 35 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.257 35 G C 0.458 175.389 174.900 0.052 0.000 0.983 35 G CA 0.254 45.372 45.100 0.031 0.000 0.676 35 G HN 0.305 nan 8.290 nan 0.000 0.528 36 L N 0.776 122.049 121.223 0.082 0.000 2.422 36 L HA 0.314 4.653 4.340 -0.001 0.000 0.256 36 L C 1.518 178.483 176.870 0.158 0.000 1.202 36 L CA -0.402 54.517 54.840 0.131 0.000 1.119 36 L CB 0.323 42.473 42.059 0.151 0.000 1.383 36 L HN 0.258 nan 8.230 nan 0.000 0.411 37 E N 1.536 121.789 120.200 0.090 0.000 2.338 37 E HA -0.120 4.229 4.350 -0.001 0.000 0.197 37 E C 1.985 178.625 176.600 0.066 0.000 1.007 37 E CA 0.863 57.312 56.400 0.081 0.000 0.849 37 E CB 0.242 29.967 29.700 0.043 0.000 0.774 37 E HN 0.860 nan 8.360 nan 0.000 0.506 38 G N 1.017 109.838 108.800 0.035 0.000 2.434 38 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.214 38 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.214 38 G C 1.180 176.046 174.900 -0.057 0.000 1.202 38 G CA 0.362 45.430 45.100 -0.052 0.000 0.788 38 G HN 0.130 nan 8.290 nan 0.000 0.539 39 F N 1.879 121.702 119.950 -0.212 0.000 2.134 39 F HA 0.053 4.579 4.527 -0.002 0.000 0.299 39 F C 3.081 178.800 175.800 -0.136 0.000 1.097 39 F CA 0.945 58.704 58.000 -0.401 0.000 1.264 39 F CB -0.493 37.761 39.000 -1.243 0.000 1.001 39 F HN 0.239 nan 8.300 nan 0.000 0.479 40 A N 0.203 123.147 122.820 0.206 0.000 1.908 40 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 40 A C 2.131 179.849 177.584 0.224 0.000 1.181 40 A CA 2.070 54.275 52.037 0.281 0.000 0.627 40 A CB -0.813 18.339 19.000 0.253 0.000 0.818 40 A HN 0.344 nan 8.150 nan 0.000 0.445 41 N N -1.493 117.300 118.700 0.155 0.000 2.084 41 N HA -0.174 4.565 4.740 -0.001 0.000 0.190 41 N C 1.383 176.966 175.510 0.122 0.000 1.030 41 N CA 1.387 54.505 53.050 0.114 0.000 0.849 41 N CB -0.575 37.949 38.487 0.062 0.000 1.012 41 N HN 0.751 nan 8.380 nan 0.000 0.423 42 W N 1.258 122.523 121.300 -0.059 0.000 2.338 42 W HA -0.095 4.564 4.660 -0.001 0.000 0.304 42 W C 2.054 178.548 176.519 -0.041 0.000 1.212 42 W CA 1.224 58.520 57.345 -0.082 0.000 1.264 42 W CB -0.023 29.346 29.460 -0.151 0.000 1.142 42 W HN -0.016 nan 8.180 nan 0.000 0.512 43 M N 0.246 120.060 119.600 0.357 0.000 2.132 43 M HA -0.160 4.319 4.480 -0.001 0.000 0.263 43 M C 1.833 178.215 176.300 0.137 0.000 1.065 43 M CA 1.722 57.184 55.300 0.270 0.000 1.122 43 M CB -1.376 31.465 32.600 0.403 0.000 1.365 43 M HN 0.015 nan 8.290 nan 0.000 0.411 44 K N 0.177 120.665 120.400 0.147 0.000 2.057 44 K HA -0.070 4.249 4.320 -0.001 0.000 0.207 44 K C 2.086 178.664 176.600 -0.037 0.000 1.049 44 K CA 1.519 57.865 56.287 0.099 0.000 0.931 44 K CB -0.264 32.300 32.500 0.107 0.000 0.714 44 K HN 0.293 nan 8.250 nan 0.000 0.440 45 A N 0.955 123.704 122.820 -0.118 0.000 1.933 45 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 45 A C 2.129 179.537 177.584 -0.294 0.000 1.175 45 A CA 1.536 53.444 52.037 -0.215 0.000 0.628 45 A CB -0.415 18.412 19.000 -0.287 0.000 0.814 45 A HN 0.228 nan 8.150 nan 0.000 0.444 46 Q N -0.166 119.391 119.800 -0.404 0.000 2.167 46 Q HA 0.040 4.380 4.340 -0.001 0.000 0.202 46 Q C 2.000 177.911 176.000 -0.148 0.000 0.970 46 Q CA 1.814 57.353 55.803 -0.439 0.000 0.855 46 Q CB -0.566 27.738 28.738 -0.722 0.000 0.911 46 Q HN 0.552 nan 8.270 nan 0.000 0.438 47 A N 0.317 123.138 122.820 0.001 0.000 1.902 47 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 47 A C 1.954 179.533 177.584 -0.009 0.000 1.181 47 A CA 1.654 53.756 52.037 0.108 0.000 0.623 47 A CB -0.607 18.465 19.000 0.120 0.000 0.818 47 A HN 0.533 nan 8.150 nan 0.000 0.443 48 E N -0.658 119.496 120.200 -0.078 0.000 2.058 48 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 48 E C 2.089 178.626 176.600 -0.104 0.000 0.997 48 E CA 1.286 57.630 56.400 -0.094 0.000 0.801 48 E CB -0.174 29.463 29.700 -0.105 0.000 0.746 48 E HN 0.744 nan 8.360 nan 0.000 0.450 49 E N 0.404 120.514 120.200 -0.150 0.000 2.070 49 E HA -0.256 4.093 4.350 -0.001 0.000 0.197 49 E C 1.964 178.347 176.600 -0.362 0.000 1.004 49 E CA 1.155 57.422 56.400 -0.222 0.000 0.805 49 E CB 0.141 29.694 29.700 -0.245 0.000 0.744 49 E HN 0.190 nan 8.360 nan 0.000 0.451 50 E N 0.368 120.437 120.200 -0.218 0.000 2.077 50 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 50 E C 2.255 178.865 176.600 0.017 0.000 0.989 50 E CA 0.803 57.139 56.400 -0.107 0.000 0.800 50 E CB -0.346 29.445 29.700 0.152 0.000 0.746 50 E HN 0.447 nan 8.360 nan 0.000 0.452 51 I N 1.038 121.615 120.570 0.013 0.000 2.194 51 I HA -0.242 3.928 4.170 -0.001 0.000 0.246 51 I C 2.512 178.667 176.117 0.063 0.000 1.093 51 I CA 1.367 62.691 61.300 0.039 0.000 1.355 51 I CB -0.712 37.282 38.000 -0.008 0.000 1.046 51 I HN 0.127 nan 8.210 nan 0.000 0.413 52 G N 0.110 108.919 108.800 0.014 0.000 2.491 52 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.218 52 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.218 52 G C 1.365 176.404 174.900 0.230 0.000 1.180 52 G CA 1.179 46.315 45.100 0.059 0.000 0.774 52 G HN 0.481 nan 8.290 nan 0.000 0.562 53 H N 0.689 119.921 119.070 0.269 0.000 2.319 53 H HA -0.062 4.493 4.556 -0.002 0.000 0.297 53 H C 3.042 178.707 175.328 0.561 0.000 1.097 53 H CA 0.660 57.017 56.048 0.515 0.000 1.285 53 H CB -0.038 30.120 29.762 0.661 0.000 1.368 53 H HN 0.441 nan 8.280 nan 0.000 0.495 54 A N 1.380 124.498 122.820 0.497 0.000 1.873 54 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 54 A C 2.411 180.235 177.584 0.400 0.000 1.193 54 A CA 1.719 53.995 52.037 0.397 0.000 0.629 54 A CB -0.994 18.145 19.000 0.233 0.000 0.826 54 A HN 0.311 nan 8.150 nan 0.000 0.447 55 L N -1.195 120.182 121.223 0.258 0.000 2.191 55 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 55 L C 2.822 179.855 176.870 0.272 0.000 1.103 55 L CA 1.220 56.165 54.840 0.175 0.000 0.769 55 L CB -0.439 41.637 42.059 0.028 0.000 0.908 55 L HN 0.376 nan 8.230 nan 0.000 0.438 56 R N -0.755 119.937 120.500 0.319 0.000 2.075 56 R HA -0.131 4.208 4.340 -0.001 0.000 0.232 56 R C 2.283 178.819 176.300 0.394 0.000 1.126 56 R CA 1.437 57.717 56.100 0.301 0.000 0.963 56 R CB -0.387 30.042 30.300 0.215 0.000 0.858 56 R HN 0.212 nan 8.270 nan 0.000 0.435 57 F N -0.561 119.668 119.950 0.466 0.000 2.146 57 F HA -0.228 4.298 4.527 -0.002 0.000 0.298 57 F C 2.351 178.278 175.800 0.212 0.000 1.096 57 F CA 1.300 59.474 58.000 0.290 0.000 1.275 57 F CB -0.701 38.413 39.000 0.189 0.000 1.008 57 F HN 0.022 nan 8.300 nan 0.000 0.480 58 Y N 1.593 122.077 120.300 0.306 0.000 2.128 58 Y HA -0.296 4.254 4.550 -0.001 0.000 0.284 58 Y C 2.253 178.289 175.900 0.226 0.000 1.154 58 Y CA 1.900 60.139 58.100 0.232 0.000 1.149 58 Y CB -0.807 37.793 38.460 0.235 0.000 0.976 58 Y HN -0.033 nan 8.280 nan 0.000 0.505 59 N N -0.765 118.254 118.700 0.533 0.000 2.166 59 N HA -0.224 4.515 4.740 -0.001 0.000 0.186 59 N C 1.751 177.356 175.510 0.158 0.000 1.019 59 N CA 1.608 54.874 53.050 0.359 0.000 0.856 59 N CB -1.021 37.621 38.487 0.259 0.000 0.993 59 N HN 0.530 nan 8.380 nan 0.000 0.426 60 Y N 1.729 121.983 120.300 -0.077 0.000 2.163 60 Y HA -0.040 4.510 4.550 0.001 0.000 0.288 60 Y C 2.223 177.953 175.900 -0.283 0.000 1.136 60 Y CA 1.124 59.023 58.100 -0.335 0.000 1.147 60 Y CB -0.538 37.270 38.460 -1.086 0.000 0.987 60 Y HN -0.068 nan 8.280 nan 0.000 0.509 61 I N -0.900 119.454 120.570 -0.360 0.000 2.118 61 I HA -0.417 3.752 4.170 -0.001 0.000 0.241 61 I C 1.970 177.763 176.117 -0.540 0.000 1.070 61 I CA 1.887 62.896 61.300 -0.485 0.000 1.327 61 I CB -0.649 37.100 38.000 -0.419 0.000 1.034 61 I HN 0.189 nan 8.210 nan 0.000 0.405 62 Y N 0.617 120.742 120.300 -0.292 0.000 2.274 62 Y HA -0.256 4.291 4.550 -0.004 0.000 0.290 62 Y C 2.274 178.044 175.900 -0.217 0.000 1.145 62 Y CA 1.352 59.305 58.100 -0.245 0.000 1.203 62 Y CB -0.537 37.789 38.460 -0.223 0.000 0.984 62 Y HN 0.208 nan 8.280 nan 0.000 0.533 63 D N -0.580 119.744 120.400 -0.125 0.000 2.178 63 D HA -0.084 4.556 4.640 -0.001 0.000 0.202 63 D C 1.522 177.677 176.300 -0.242 0.000 0.974 63 D CA 0.891 54.801 54.000 -0.150 0.000 0.841 63 D CB 0.021 40.733 40.800 -0.146 0.000 0.953 63 D HN 0.116 nan 8.370 nan 0.000 0.478 64 R N 0.538 120.779 120.500 -0.431 0.000 2.391 64 R HA 0.113 4.452 4.340 -0.001 0.000 0.249 64 R C 0.260 176.416 176.300 -0.239 0.000 0.957 64 R CA -0.214 55.664 56.100 -0.370 0.000 1.093 64 R CB -0.899 29.072 30.300 -0.549 0.000 1.156 64 R HN 0.059 nan 8.270 nan 0.000 0.526 65 N N -0.641 117.950 118.700 -0.182 0.000 2.782 65 N HA -0.147 4.592 4.740 -0.001 0.000 0.251 65 N C 0.147 175.568 175.510 -0.149 0.000 1.101 65 N CA 1.078 54.061 53.050 -0.111 0.000 0.764 65 N CB -0.796 37.644 38.487 -0.079 0.000 1.122 65 N HN 0.493 nan 8.380 nan 0.000 0.561 66 G N -0.447 108.194 108.800 -0.265 0.000 2.583 66 G HA2 0.672 4.631 3.960 -0.001 0.000 0.280 66 G HA3 0.672 4.631 3.960 -0.001 0.000 0.280 66 G C -0.640 173.979 174.900 -0.467 0.000 1.376 66 G CA -0.356 44.560 45.100 -0.307 0.000 1.043 66 G HN 0.346 nan 8.290 nan 0.000 0.538 67 R N -1.043 119.185 120.500 -0.454 0.000 2.538 67 R HA 0.480 4.819 4.340 -0.001 0.000 0.292 67 R C -1.075 174.973 176.300 -0.420 0.000 1.008 67 R CA -0.503 55.339 56.100 -0.429 0.000 0.896 67 R CB 1.480 31.684 30.300 -0.160 0.000 1.187 67 R HN 0.342 nan 8.270 nan 0.000 0.440 68 V N 3.876 123.498 119.914 -0.486 0.000 2.637 68 V HA 0.251 4.370 4.120 -0.001 0.000 0.296 68 V C 0.174 176.223 176.094 -0.074 0.000 1.046 68 V CA 0.057 62.211 62.300 -0.244 0.000 1.066 68 V CB 1.241 32.969 31.823 -0.157 0.000 0.968 68 V HN 0.780 nan 8.190 nan 0.000 0.483 69 E N 4.477 124.649 120.200 -0.046 0.000 2.218 69 E HA 0.488 4.837 4.350 -0.001 0.000 0.263 69 E C -1.329 175.279 176.600 0.013 0.000 0.879 69 E CA -0.684 55.711 56.400 -0.008 0.000 0.762 69 E CB 1.332 31.019 29.700 -0.021 0.000 1.166 69 E HN 0.608 nan 8.360 nan 0.000 0.415 70 L N 3.776 125.020 121.223 0.036 0.000 2.326 70 L HA 0.430 4.769 4.340 -0.001 0.000 0.278 70 L C -0.120 176.764 176.870 0.024 0.000 1.092 70 L CA -0.546 54.319 54.840 0.041 0.000 0.810 70 L CB 0.817 42.910 42.059 0.058 0.000 1.153 70 L HN 0.518 nan 8.230 nan 0.000 0.439 71 D N 0.200 120.612 120.400 0.021 0.000 2.374 71 D HA 0.280 4.919 4.640 -0.001 0.000 0.239 71 D C -0.493 175.817 176.300 0.017 0.000 0.991 71 D CA -0.592 53.416 54.000 0.013 0.000 0.960 71 D CB 1.405 42.209 40.800 0.007 0.000 1.284 71 D HN 0.514 nan 8.370 nan 0.000 0.512 72 E N -0.181 120.028 120.200 0.014 0.000 2.437 72 E HA 0.161 4.510 4.350 -0.001 0.000 0.263 72 E C -0.440 176.180 176.600 0.034 0.000 1.030 72 E CA 0.205 56.617 56.400 0.019 0.000 0.934 72 E CB 0.418 30.129 29.700 0.017 0.000 0.943 72 E HN 0.297 nan 8.360 nan 0.000 0.444 73 I N 3.535 124.134 120.570 0.048 0.000 2.328 73 I HA 0.248 4.418 4.170 -0.001 0.000 0.287 73 I C -1.990 174.242 176.117 0.192 0.000 1.012 73 I CA -2.476 58.894 61.300 0.117 0.000 1.195 73 I CB 1.111 39.140 38.000 0.048 0.000 1.350 73 I HN 0.504 nan 8.210 nan 0.000 0.464 74 P HA -0.000 nan 4.420 nan 0.000 0.268 74 P C -0.440 177.050 177.300 0.317 0.000 1.205 74 P CA -0.490 62.681 63.100 0.119 0.000 0.771 74 P CB 0.505 32.139 31.700 -0.109 0.000 0.858 75 K N 4.301 124.830 120.400 0.215 0.000 2.437 75 K HA 0.024 4.343 4.320 -0.001 0.000 0.277 75 K C -1.814 174.877 176.600 0.152 0.000 1.073 75 K CA -0.878 55.511 56.287 0.169 0.000 1.105 75 K CB -0.318 32.222 32.500 0.067 0.000 0.881 75 K HN 0.349 nan 8.250 nan 0.000 0.475 76 P HA 0.311 nan 4.420 nan 0.000 0.278 76 P C -2.655 174.594 177.300 -0.085 0.000 1.266 76 P CA -1.600 61.553 63.100 0.090 0.000 0.807 76 P CB -0.060 31.564 31.700 -0.127 0.000 1.094 77 P HA 0.161 nan 4.420 nan 0.000 0.269 77 P C 0.733 177.730 177.300 -0.505 0.000 1.215 77 P CA -0.099 62.754 63.100 -0.413 0.000 0.780 77 P CB 0.624 31.895 31.700 -0.714 0.000 0.898 78 K N 0.346 120.448 120.400 -0.496 0.000 2.314 78 K HA 0.012 4.331 4.320 -0.001 0.000 0.198 78 K C 0.179 176.516 176.600 -0.438 0.000 1.045 78 K CA 0.761 56.837 56.287 -0.353 0.000 0.988 78 K CB 0.399 32.758 32.500 -0.234 0.000 0.783 78 K HN 0.455 nan 8.250 nan 0.000 0.484 79 E N -0.608 119.056 120.200 -0.894 0.000 2.343 79 E HA 0.226 4.575 4.350 -0.001 0.000 0.278 79 E C -1.929 174.006 176.600 -1.108 0.000 0.910 79 E CA -0.730 55.265 56.400 -0.675 0.000 0.757 79 E CB 1.032 30.498 29.700 -0.390 0.000 1.218 79 E HN 0.055 nan 8.360 nan 0.000 0.435 80 W N 3.112 123.987 121.300 -0.709 0.000 2.950 80 W HA 0.226 4.885 4.660 -0.002 0.000 0.340 80 W C 1.001 177.381 176.519 -0.231 0.000 1.139 80 W CA -0.513 56.502 57.345 -0.549 0.000 1.188 80 W CB 1.885 30.898 29.460 -0.746 0.000 1.426 80 W HN 0.845 nan 8.180 nan 0.000 0.531 81 E N 1.442 121.692 120.200 0.084 0.000 2.118 81 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 81 E C 0.584 177.281 176.600 0.162 0.000 0.992 81 E CA 1.862 58.318 56.400 0.094 0.000 0.804 81 E CB 0.294 30.035 29.700 0.068 0.000 0.741 81 E HN 0.304 nan 8.360 nan 0.000 0.458 82 S N -2.452 113.371 115.700 0.204 0.000 2.611 82 S HA 0.284 4.753 4.470 -0.001 0.000 0.268 82 S C -2.529 172.222 174.600 0.251 0.000 1.156 82 S CA -1.058 57.281 58.200 0.230 0.000 0.817 82 S CB 1.566 64.850 63.200 0.138 0.000 1.122 82 S HN -0.203 nan 8.310 nan 0.000 0.466 83 P HA -0.095 nan 4.420 nan 0.000 0.216 83 P C 1.779 179.262 177.300 0.305 0.000 1.153 83 P CA 0.989 64.262 63.100 0.288 0.000 0.858 83 P CB -0.076 31.696 31.700 0.119 0.000 0.789 84 L N -0.265 121.071 121.223 0.188 0.000 2.012 84 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 84 L C 1.990 178.969 176.870 0.182 0.000 1.073 84 L CA 2.130 57.073 54.840 0.173 0.000 0.748 84 L CB -1.148 40.978 42.059 0.112 0.000 0.891 84 L HN -0.209 nan 8.230 nan 0.000 0.431 85 K N 0.084 120.571 120.400 0.145 0.000 2.057 85 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 85 K C 2.131 178.742 176.600 0.018 0.000 1.049 85 K CA 1.426 57.791 56.287 0.130 0.000 0.931 85 K CB -0.775 31.821 32.500 0.161 0.000 0.714 85 K HN 0.522 nan 8.250 nan 0.000 0.440 86 A N 0.597 123.314 122.820 -0.171 0.000 1.940 86 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 86 A C 2.083 179.430 177.584 -0.396 0.000 1.176 86 A CA 1.312 52.888 52.037 -0.768 0.000 0.631 86 A CB -0.696 17.783 19.000 -0.868 0.000 0.814 86 A HN 0.205 nan 8.150 nan 0.000 0.446 87 F N -0.087 119.830 119.950 -0.054 0.000 2.259 87 F HA -0.056 4.470 4.527 -0.001 0.000 0.298 87 F C 2.388 178.234 175.800 0.076 0.000 1.088 87 F CA 1.638 59.657 58.000 0.033 0.000 1.358 87 F CB -0.163 38.865 39.000 0.045 0.000 1.040 87 F HN 0.290 nan 8.300 nan 0.000 0.505 88 E N 0.062 120.398 120.200 0.227 0.000 2.077 88 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 88 E C 2.393 179.129 176.600 0.227 0.000 0.989 88 E CA 1.086 57.631 56.400 0.241 0.000 0.800 88 E CB -0.326 29.492 29.700 0.197 0.000 0.746 88 E HN 0.371 nan 8.360 nan 0.000 0.452 89 A N 1.491 124.385 122.820 0.122 0.000 1.883 89 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 89 A C 2.418 180.089 177.584 0.145 0.000 1.186 89 A CA 1.958 54.068 52.037 0.122 0.000 0.624 89 A CB -0.944 18.097 19.000 0.069 0.000 0.822 89 A HN 0.317 nan 8.150 nan 0.000 0.444 90 A N -1.491 121.365 122.820 0.060 0.000 1.873 90 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 90 A C 2.189 180.003 177.584 0.384 0.000 1.193 90 A CA 1.949 54.112 52.037 0.210 0.000 0.629 90 A CB -0.959 18.063 19.000 0.036 0.000 0.826 90 A HN 0.700 nan 8.150 nan 0.000 0.447 91 Y N 0.452 120.874 120.300 0.203 0.000 2.128 91 Y HA -0.193 4.356 4.550 -0.001 0.000 0.284 91 Y C 2.385 178.407 175.900 0.204 0.000 1.154 91 Y CA 1.930 60.155 58.100 0.207 0.000 1.149 91 Y CB -0.542 38.025 38.460 0.179 0.000 0.976 91 Y HN 0.535 nan 8.280 nan 0.000 0.505 92 E N -1.418 118.918 120.200 0.227 0.000 2.118 92 E HA -0.321 4.028 4.350 -0.001 0.000 0.195 92 E C 2.065 178.770 176.600 0.175 0.000 0.992 92 E CA 1.500 57.972 56.400 0.120 0.000 0.804 92 E CB -0.316 29.472 29.700 0.147 0.000 0.741 92 E HN 0.670 nan 8.360 nan 0.000 0.458 93 H N 0.235 119.415 119.070 0.182 0.000 2.395 93 H HA -0.025 4.530 4.556 -0.002 0.000 0.299 93 H C 1.947 177.452 175.328 0.296 0.000 1.070 93 H CA 1.510 57.710 56.048 0.252 0.000 1.356 93 H CB 0.289 30.177 29.762 0.211 0.000 1.401 93 H HN 0.056 nan 8.280 nan 0.000 0.524 94 E N 0.767 121.126 120.200 0.265 0.000 2.106 94 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 94 E C 2.143 178.762 176.600 0.032 0.000 0.984 94 E CA 0.762 57.272 56.400 0.183 0.000 0.806 94 E CB -0.070 29.805 29.700 0.291 0.000 0.750 94 E HN 0.437 nan 8.360 nan 0.000 0.458 95 K N 0.040 120.430 120.400 -0.015 0.000 2.103 95 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 95 K C 1.965 178.555 176.600 -0.017 0.000 1.048 95 K CA 1.283 57.528 56.287 -0.070 0.000 0.930 95 K CB -0.307 32.095 32.500 -0.163 0.000 0.716 95 K HN 0.058 nan 8.250 nan 0.000 0.444 96 F N 1.157 121.023 119.950 -0.141 0.000 2.146 96 F HA -0.159 4.367 4.527 -0.002 0.000 0.298 96 F C 1.630 177.312 175.800 -0.197 0.000 1.096 96 F CA 1.146 59.055 58.000 -0.152 0.000 1.275 96 F CB -0.084 38.827 39.000 -0.148 0.000 1.008 96 F HN -0.101 nan 8.300 nan 0.000 0.480 97 I N 0.184 120.496 120.570 -0.431 0.000 2.179 97 I HA -0.280 3.890 4.170 -0.001 0.000 0.242 97 I C 2.481 178.357 176.117 -0.401 0.000 1.088 97 I CA 1.528 62.550 61.300 -0.463 0.000 1.357 97 I CB -1.682 36.204 38.000 -0.190 0.000 1.051 97 I HN 0.171 nan 8.210 nan 0.000 0.409 98 S N 0.717 116.218 115.700 -0.331 0.000 2.365 98 S HA -0.271 4.198 4.470 -0.001 0.000 0.225 98 S C 2.011 176.057 174.600 -0.923 0.000 1.039 98 S CA 1.795 59.667 58.200 -0.547 0.000 1.033 98 S CB -0.343 62.655 63.200 -0.337 0.000 0.887 98 S HN 0.405 nan 8.310 nan 0.000 0.447 99 K N 1.248 121.348 120.400 -0.500 0.000 2.020 99 K HA -0.134 4.185 4.320 -0.001 0.000 0.212 99 K C 2.218 178.629 176.600 -0.315 0.000 1.050 99 K CA 1.771 57.893 56.287 -0.275 0.000 0.929 99 K CB -0.299 32.148 32.500 -0.088 0.000 0.714 99 K HN 0.272 nan 8.250 nan 0.000 0.443 100 S N 1.125 116.561 115.700 -0.440 0.000 2.370 100 S HA -0.141 4.328 4.470 -0.001 0.000 0.226 100 S C 1.893 176.334 174.600 -0.265 0.000 1.033 100 S CA 1.304 59.272 58.200 -0.386 0.000 1.011 100 S CB -0.272 62.592 63.200 -0.561 0.000 0.852 100 S HN 0.269 nan 8.310 nan 0.000 0.457 101 I N 0.736 121.115 120.570 -0.319 0.000 2.252 101 I HA -0.137 4.032 4.170 -0.001 0.000 0.245 101 I C 2.153 178.229 176.117 -0.068 0.000 1.102 101 I CA 1.436 62.619 61.300 -0.195 0.000 1.385 101 I CB -1.423 36.452 38.000 -0.210 0.000 1.064 101 I HN 0.263 nan 8.210 nan 0.000 0.414 102 Y N 1.500 121.779 120.300 -0.035 0.000 2.128 102 Y HA -0.209 4.340 4.550 -0.001 0.000 0.284 102 Y C 2.662 178.549 175.900 -0.023 0.000 1.154 102 Y CA 0.889 58.976 58.100 -0.022 0.000 1.149 102 Y CB -1.294 37.152 38.460 -0.023 0.000 0.976 102 Y HN 0.254 nan 8.280 nan 0.000 0.505 103 E N 0.148 120.407 120.200 0.099 0.000 2.070 103 E HA -0.236 4.114 4.350 -0.001 0.000 0.197 103 E C 2.287 178.904 176.600 0.029 0.000 1.004 103 E CA 1.471 57.897 56.400 0.042 0.000 0.805 103 E CB -0.517 29.181 29.700 -0.003 0.000 0.744 103 E HN 0.367 nan 8.360 nan 0.000 0.451 104 L N 0.133 121.364 121.223 0.013 0.000 2.012 104 L HA -0.270 4.069 4.340 -0.001 0.000 0.210 104 L C 2.464 179.368 176.870 0.057 0.000 1.073 104 L CA 1.280 56.140 54.840 0.033 0.000 0.748 104 L CB -0.360 41.725 42.059 0.043 0.000 0.891 104 L HN 0.204 nan 8.230 nan 0.000 0.431 105 A N -0.527 122.339 122.820 0.076 0.000 1.902 105 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 105 A C 2.465 180.076 177.584 0.045 0.000 1.181 105 A CA 1.709 53.790 52.037 0.074 0.000 0.623 105 A CB -0.793 18.268 19.000 0.102 0.000 0.818 105 A HN 0.470 nan 8.150 nan 0.000 0.443 106 A N -0.450 122.398 122.820 0.048 0.000 1.908 106 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 106 A C 2.125 179.714 177.584 0.008 0.000 1.181 106 A CA 1.833 53.884 52.037 0.023 0.000 0.627 106 A CB -0.648 18.370 19.000 0.029 0.000 0.818 106 A HN 0.733 nan 8.150 nan 0.000 0.445 107 L N -0.302 120.930 121.223 0.015 0.000 2.046 107 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 107 L C 2.573 179.440 176.870 -0.004 0.000 1.077 107 L CA 2.293 57.136 54.840 0.006 0.000 0.747 107 L CB -0.796 41.270 42.059 0.012 0.000 0.896 107 L HN 0.334 nan 8.230 nan 0.000 0.432 108 A N -1.256 121.566 122.820 0.003 0.000 2.016 108 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 108 A C 2.124 179.662 177.584 -0.076 0.000 1.162 108 A CA 1.225 53.253 52.037 -0.015 0.000 0.662 108 A CB -0.450 18.561 19.000 0.019 0.000 0.812 108 A HN 0.565 nan 8.150 nan 0.000 0.450 109 E N -0.309 119.851 120.200 -0.066 0.000 2.031 109 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 109 E C 2.035 178.574 176.600 -0.101 0.000 0.994 109 E CA 1.143 57.481 56.400 -0.104 0.000 0.800 109 E CB -0.170 29.497 29.700 -0.056 0.000 0.752 109 E HN 0.678 nan 8.360 nan 0.000 0.447 110 E N 0.801 120.967 120.200 -0.057 0.000 2.114 110 E HA -0.265 4.084 4.350 -0.001 0.000 0.199 110 E C 1.257 177.826 176.600 -0.053 0.000 1.008 110 E CA 1.373 57.746 56.400 -0.044 0.000 0.810 110 E CB 0.048 29.733 29.700 -0.024 0.000 0.739 110 E HN 0.356 nan 8.360 nan 0.000 0.456 111 E N -0.246 119.918 120.200 -0.059 0.000 2.479 111 E HA 0.026 4.375 4.350 -0.001 0.000 0.193 111 E C -0.114 176.434 176.600 -0.087 0.000 1.049 111 E CA -0.060 56.309 56.400 -0.052 0.000 0.870 111 E CB 0.247 29.929 29.700 -0.031 0.000 0.944 111 E HN 0.156 nan 8.360 nan 0.000 0.492 112 K N 1.312 121.611 120.400 -0.170 0.000 3.129 112 K HA -0.162 4.157 4.320 -0.001 0.000 0.273 112 K C -0.401 176.018 176.600 -0.302 0.000 1.123 112 K CA 0.644 56.739 56.287 -0.321 0.000 0.800 112 K CB -1.122 31.288 32.500 -0.150 0.000 1.238 112 K HN 0.085 nan 8.250 nan 0.000 0.492 113 D N 0.253 120.532 120.400 -0.203 0.000 2.563 113 D HA 0.122 4.762 4.640 -0.001 0.000 0.222 113 D C 0.805 177.072 176.300 -0.055 0.000 1.145 113 D CA -0.227 53.737 54.000 -0.061 0.000 1.001 113 D CB -0.086 40.716 40.800 0.004 0.000 1.049 113 D HN 0.174 nan 8.370 nan 0.000 0.515 114 Y N 1.012 121.350 120.300 0.065 0.000 2.069 114 Y HA -0.311 4.238 4.550 -0.002 0.000 0.278 114 Y C 2.698 178.651 175.900 0.088 0.000 1.175 114 Y CA 1.507 59.646 58.100 0.066 0.000 1.134 114 Y CB -0.300 38.192 38.460 0.054 0.000 0.965 114 Y HN 0.269 nan 8.280 nan 0.000 0.498 115 S N -0.674 115.190 115.700 0.274 0.000 2.359 115 S HA -0.240 4.229 4.470 -0.001 0.000 0.223 115 S C 2.054 176.793 174.600 0.231 0.000 1.039 115 S CA 1.982 60.334 58.200 0.254 0.000 1.042 115 S CB -0.747 62.609 63.200 0.261 0.000 0.915 115 S HN 0.498 nan 8.310 nan 0.000 0.439 116 T N 1.437 116.123 114.554 0.220 0.000 2.821 116 T HA -0.065 4.285 4.350 -0.001 0.000 0.267 116 T C 1.924 176.682 174.700 0.098 0.000 1.046 116 T CA 1.412 63.578 62.100 0.111 0.000 1.139 116 T CB -0.224 68.747 68.868 0.171 0.000 0.871 116 T HN 0.222 nan 8.240 nan 0.000 0.454 117 R N 1.965 122.521 120.500 0.093 0.000 2.091 117 R HA 0.042 4.381 4.340 -0.001 0.000 0.238 117 R C 2.364 178.717 176.300 0.089 0.000 1.136 117 R CA 1.859 58.006 56.100 0.078 0.000 0.959 117 R CB -1.060 29.266 30.300 0.043 0.000 0.856 117 R HN 0.324 nan 8.270 nan 0.000 0.437 118 A N 0.134 123.024 122.820 0.118 0.000 1.865 118 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 118 A C 2.210 179.839 177.584 0.075 0.000 1.191 118 A CA 1.659 53.761 52.037 0.108 0.000 0.623 118 A CB -1.089 17.992 19.000 0.135 0.000 0.826 118 A HN 0.567 nan 8.150 nan 0.000 0.444 119 F N 0.762 120.639 119.950 -0.123 0.000 2.120 119 F HA -0.186 4.341 4.527 0.001 0.000 0.300 119 F C 1.700 177.461 175.800 -0.065 0.000 1.095 119 F CA 1.960 59.817 58.000 -0.238 0.000 1.249 119 F CB -0.297 38.208 39.000 -0.826 0.000 0.995 119 F HN 0.141 nan 8.300 nan 0.000 0.480 120 L N 0.068 121.183 121.223 -0.180 0.000 2.291 120 L HA -0.115 4.224 4.340 -0.001 0.000 0.214 120 L C 2.414 179.275 176.870 -0.015 0.000 1.120 120 L CA 0.592 55.344 54.840 -0.147 0.000 0.799 120 L CB -0.826 41.253 42.059 0.032 0.000 0.925 120 L HN 0.080 nan 8.230 nan 0.000 0.446 121 E N -0.033 120.164 120.200 -0.005 0.000 2.114 121 E HA -0.300 4.049 4.350 -0.001 0.000 0.199 121 E C 1.778 178.360 176.600 -0.030 0.000 1.008 121 E CA 1.574 57.977 56.400 0.005 0.000 0.810 121 E CB -0.353 29.355 29.700 0.014 0.000 0.739 121 E HN 0.590 nan 8.360 nan 0.000 0.456 122 W N -0.085 121.069 121.300 -0.244 0.000 2.338 122 W HA -0.212 4.448 4.660 -0.000 0.000 0.304 122 W C 2.029 178.295 176.519 -0.421 0.000 1.212 122 W CA 1.660 58.791 57.345 -0.356 0.000 1.264 122 W CB -0.532 28.625 29.460 -0.506 0.000 1.142 122 W HN 0.025 nan 8.180 nan 0.000 0.512 123 F N -0.224 119.681 119.950 -0.075 0.000 2.234 123 F HA -0.084 4.442 4.527 -0.001 0.000 0.296 123 F C 2.209 177.890 175.800 -0.198 0.000 1.089 123 F CA 1.289 59.202 58.000 -0.146 0.000 1.343 123 F CB -0.857 38.101 39.000 -0.070 0.000 1.040 123 F HN -0.229 nan 8.300 nan 0.000 0.498 124 I N 0.333 120.930 120.570 0.045 0.000 2.118 124 I HA -0.388 3.781 4.170 -0.001 0.000 0.241 124 I C 2.152 178.232 176.117 -0.062 0.000 1.070 124 I CA 1.379 62.707 61.300 0.046 0.000 1.327 124 I CB -0.531 37.527 38.000 0.098 0.000 1.034 124 I HN 0.163 nan 8.210 nan 0.000 0.405 125 N N 0.397 118.982 118.700 -0.192 0.000 2.084 125 N HA -0.230 4.509 4.740 -0.001 0.000 0.190 125 N C 1.846 177.145 175.510 -0.352 0.000 1.030 125 N CA 1.392 54.283 53.050 -0.266 0.000 0.849 125 N CB -0.434 37.853 38.487 -0.334 0.000 1.012 125 N HN 0.342 nan 8.380 nan 0.000 0.423 126 E N 1.344 121.182 120.200 -0.604 0.000 2.097 126 E HA -0.177 4.172 4.350 -0.001 0.000 0.196 126 E C 1.694 178.151 176.600 -0.239 0.000 1.000 126 E CA 1.358 57.399 56.400 -0.599 0.000 0.804 126 E CB -0.100 28.990 29.700 -1.018 0.000 0.740 126 E HN 0.225 nan 8.360 nan 0.000 0.454 127 Q N -0.216 119.502 119.800 -0.137 0.000 2.167 127 Q HA -0.058 4.281 4.340 -0.001 0.000 0.202 127 Q C 2.359 178.370 176.000 0.018 0.000 0.970 127 Q CA 1.066 56.858 55.803 -0.018 0.000 0.855 127 Q CB -0.306 28.422 28.738 -0.017 0.000 0.911 127 Q HN 0.290 nan 8.270 nan 0.000 0.438 128 V N 1.706 121.615 119.914 -0.007 0.000 2.282 128 V HA -0.249 3.870 4.120 -0.001 0.000 0.249 128 V C 2.455 178.564 176.094 0.026 0.000 1.057 128 V CA 2.107 64.419 62.300 0.021 0.000 1.032 128 V CB -0.499 31.319 31.823 -0.008 0.000 0.645 128 V HN 0.392 nan 8.190 nan 0.000 0.447 129 E N -0.186 120.001 120.200 -0.022 0.000 2.072 129 E HA -0.216 4.134 4.350 -0.001 0.000 0.191 129 E C 2.241 178.876 176.600 0.057 0.000 0.985 129 E CA 1.233 57.629 56.400 -0.006 0.000 0.801 129 E CB -0.040 29.619 29.700 -0.068 0.000 0.750 129 E HN 0.597 nan 8.360 nan 0.000 0.452 130 E N 0.876 121.121 120.200 0.074 0.000 2.031 130 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 130 E C 2.100 178.826 176.600 0.211 0.000 0.994 130 E CA 0.927 57.417 56.400 0.149 0.000 0.800 130 E CB -0.276 29.529 29.700 0.176 0.000 0.752 130 E HN 0.411 nan 8.360 nan 0.000 0.447 131 E N 0.575 120.902 120.200 0.213 0.000 2.058 131 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 131 E C 2.045 178.826 176.600 0.302 0.000 0.997 131 E CA 1.130 57.721 56.400 0.320 0.000 0.801 131 E CB -0.130 29.728 29.700 0.264 0.000 0.746 131 E HN 0.200 nan 8.360 nan 0.000 0.450 132 A N 1.265 124.196 122.820 0.185 0.000 1.883 132 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 132 A C 2.323 179.960 177.584 0.088 0.000 1.186 132 A CA 2.223 54.329 52.037 0.115 0.000 0.624 132 A CB -0.725 18.319 19.000 0.073 0.000 0.822 132 A HN 0.364 nan 8.150 nan 0.000 0.444 133 S N -0.732 115.044 115.700 0.127 0.000 2.423 133 S HA -0.069 4.401 4.470 -0.001 0.000 0.231 133 S C 1.704 176.404 174.600 0.167 0.000 1.014 133 S CA 1.329 59.619 58.200 0.150 0.000 0.965 133 S CB -0.595 62.736 63.200 0.219 0.000 0.785 133 S HN 0.228 nan 8.310 nan 0.000 0.495 134 V N 1.710 121.758 119.914 0.223 0.000 2.488 134 V HA -0.027 4.092 4.120 -0.001 0.000 0.246 134 V C 2.737 178.827 176.094 -0.007 0.000 1.046 134 V CA 1.941 64.380 62.300 0.232 0.000 1.053 134 V CB -0.698 31.348 31.823 0.371 0.000 0.679 134 V HN 0.452 nan 8.190 nan 0.000 0.458 135 K N 1.083 121.380 120.400 -0.172 0.000 2.032 135 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 135 K C 2.109 178.574 176.600 -0.224 0.000 1.048 135 K CA 1.849 57.894 56.287 -0.403 0.000 0.927 135 K CB -0.402 31.878 32.500 -0.366 0.000 0.712 135 K HN 0.301 nan 8.250 nan 0.000 0.441 136 K N 0.021 120.336 120.400 -0.142 0.000 2.089 136 K HA -0.147 4.172 4.320 -0.001 0.000 0.210 136 K C 1.901 178.361 176.600 -0.233 0.000 1.048 136 K CA 2.102 58.301 56.287 -0.147 0.000 0.926 136 K CB -0.182 32.255 32.500 -0.106 0.000 0.714 136 K HN 0.215 nan 8.250 nan 0.000 0.448 137 I N 0.340 120.717 120.570 -0.321 0.000 2.333 137 I HA -0.203 3.966 4.170 -0.001 0.000 0.246 137 I C 2.262 178.079 176.117 -0.500 0.000 1.106 137 I CA 0.511 61.486 61.300 -0.541 0.000 1.411 137 I CB -0.191 37.242 38.000 -0.944 0.000 1.082 137 I HN 0.213 nan 8.210 nan 0.000 0.420 138 L N 0.895 121.902 121.223 -0.361 0.000 2.013 138 L HA -0.299 4.040 4.340 -0.001 0.000 0.212 138 L C 2.100 178.885 176.870 -0.141 0.000 1.073 138 L CA 1.901 56.631 54.840 -0.184 0.000 0.753 138 L CB -0.399 41.595 42.059 -0.108 0.000 0.890 138 L HN 0.260 nan 8.230 nan 0.000 0.432 139 D N 0.018 120.329 120.400 -0.149 0.000 2.117 139 D HA -0.192 4.448 4.640 -0.001 0.000 0.197 139 D C 2.188 178.460 176.300 -0.045 0.000 0.987 139 D CA 1.300 55.255 54.000 -0.075 0.000 0.829 139 D CB -0.024 40.734 40.800 -0.069 0.000 0.961 139 D HN 0.365 nan 8.370 nan 0.000 0.460 140 K N -0.034 120.281 120.400 -0.142 0.000 2.209 140 K HA -0.015 4.304 4.320 -0.001 0.000 0.204 140 K C 2.088 178.645 176.600 -0.071 0.000 1.048 140 K CA 0.391 56.567 56.287 -0.184 0.000 0.940 140 K CB 0.044 32.355 32.500 -0.315 0.000 0.729 140 K HN 0.129 nan 8.250 nan 0.000 0.451 141 L N 0.341 121.520 121.223 -0.074 0.000 2.240 141 L HA -0.090 4.249 4.340 -0.001 0.000 0.211 141 L C 2.107 179.013 176.870 0.059 0.000 1.106 141 L CA 0.957 55.792 54.840 -0.008 0.000 0.793 141 L CB -0.092 41.942 42.059 -0.042 0.000 0.927 141 L HN 0.033 nan 8.230 nan 0.000 0.446 142 K N -0.081 120.358 120.400 0.064 0.000 2.001 142 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 142 K C 2.040 178.718 176.600 0.131 0.000 1.048 142 K CA 1.686 58.022 56.287 0.082 0.000 0.932 142 K CB -0.319 32.220 32.500 0.065 0.000 0.715 142 K HN 0.110 nan 8.250 nan 0.000 0.437 143 F N 1.038 120.974 119.950 -0.024 0.000 2.184 143 F HA -0.304 4.223 4.527 -0.001 0.000 0.301 143 F C 1.617 177.409 175.800 -0.012 0.000 1.076 143 F CA 1.307 59.294 58.000 -0.021 0.000 1.295 143 F CB 0.054 39.034 39.000 -0.033 0.000 1.026 143 F HN 0.018 nan 8.300 nan 0.000 0.494 144 A N -0.093 122.949 122.820 0.370 0.000 2.275 144 A HA 0.048 4.367 4.320 -0.001 0.000 0.212 144 A C 1.800 179.460 177.584 0.126 0.000 1.201 144 A CA 0.368 52.557 52.037 0.254 0.000 0.843 144 A CB -0.597 18.506 19.000 0.172 0.000 0.873 144 A HN 0.483 nan 8.150 nan 0.000 0.492 145 K N 0.496 120.951 120.400 0.091 0.000 2.032 145 K HA -0.276 4.043 4.320 -0.001 0.000 0.225 145 K C -0.051 176.578 176.600 0.048 0.000 0.881 145 K CA 2.401 58.721 56.287 0.054 0.000 1.002 145 K CB -0.317 32.198 32.500 0.024 0.000 0.748 145 K HN 0.426 nan 8.250 nan 0.000 0.569 146 D N 0.105 120.526 120.400 0.035 0.000 2.722 146 D HA 0.073 4.712 4.640 -0.001 0.000 0.239 146 D C -0.733 175.588 176.300 0.034 0.000 1.249 146 D CA 0.232 54.248 54.000 0.028 0.000 0.830 146 D CB 0.652 41.459 40.800 0.013 0.000 1.025 146 D HN 0.041 nan 8.370 nan 0.000 0.486 147 S N 0.738 116.470 115.700 0.053 0.000 2.383 147 S HA 0.292 4.761 4.470 -0.001 0.000 0.196 147 S C -1.928 172.717 174.600 0.074 0.000 1.364 147 S CA -1.280 56.957 58.200 0.062 0.000 1.212 147 S CB 1.217 64.467 63.200 0.083 0.000 1.171 147 S HN -0.176 nan 8.310 nan 0.000 0.456 148 P HA -0.187 nan 4.420 nan 0.000 0.216 148 P C 1.295 178.654 177.300 0.097 0.000 1.154 148 P CA 1.340 64.484 63.100 0.074 0.000 0.865 148 P CB 0.196 31.922 31.700 0.044 0.000 0.789 149 Q N -0.843 118.991 119.800 0.056 0.000 2.045 149 Q HA -0.177 4.162 4.340 -0.001 0.000 0.206 149 Q C 2.168 178.245 176.000 0.129 0.000 0.991 149 Q CA 1.598 57.428 55.803 0.044 0.000 0.851 149 Q CB -1.069 27.678 28.738 0.015 0.000 0.911 149 Q HN 0.280 nan 8.270 nan 0.000 0.418 150 I N -0.539 120.105 120.570 0.123 0.000 2.163 150 I HA -0.241 3.929 4.170 -0.001 0.000 0.240 150 I C 2.024 178.217 176.117 0.128 0.000 1.081 150 I CA 0.529 61.902 61.300 0.122 0.000 1.353 150 I CB -0.301 37.788 38.000 0.147 0.000 1.054 150 I HN 0.193 nan 8.210 nan 0.000 0.407 151 L N 0.675 121.982 121.223 0.141 0.000 2.021 151 L HA -0.304 4.035 4.340 -0.001 0.000 0.215 151 L C 2.375 179.370 176.870 0.208 0.000 1.074 151 L CA 2.018 56.954 54.840 0.159 0.000 0.760 151 L CB -0.909 41.226 42.059 0.127 0.000 0.889 151 L HN 0.286 nan 8.230 nan 0.000 0.433 152 F N -0.834 119.149 119.950 0.056 0.000 2.126 152 F HA -0.291 4.236 4.527 -0.001 0.000 0.299 152 F C 2.255 178.071 175.800 0.028 0.000 1.096 152 F CA 1.944 59.973 58.000 0.049 0.000 1.255 152 F CB -0.108 38.911 39.000 0.032 0.000 0.997 152 F HN 0.100 nan 8.300 nan 0.000 0.479 153 M N -0.068 119.723 119.600 0.318 0.000 2.132 153 M HA -0.185 4.294 4.480 -0.001 0.000 0.263 153 M C 2.298 178.574 176.300 -0.040 0.000 1.065 153 M CA 1.361 56.748 55.300 0.147 0.000 1.122 153 M CB -0.457 32.222 32.600 0.131 0.000 1.365 153 M HN 0.320 nan 8.290 nan 0.000 0.411 154 L N 0.153 121.350 121.223 -0.044 0.000 2.046 154 L HA -0.273 4.066 4.340 -0.001 0.000 0.208 154 L C 2.326 179.032 176.870 -0.274 0.000 1.077 154 L CA 1.640 56.385 54.840 -0.159 0.000 0.747 154 L CB -0.628 41.374 42.059 -0.094 0.000 0.896 154 L HN 0.434 nan 8.230 nan 0.000 0.432 155 D N 0.277 120.607 120.400 -0.117 0.000 2.116 155 D HA -0.317 4.323 4.640 -0.001 0.000 0.193 155 D C 2.037 178.174 176.300 -0.272 0.000 0.998 155 D CA 1.678 55.574 54.000 -0.174 0.000 0.836 155 D CB 0.005 40.841 40.800 0.059 0.000 0.951 155 D HN 0.260 nan 8.370 nan 0.000 0.449 156 K N 0.447 120.680 120.400 -0.279 0.000 2.103 156 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 156 K C 2.177 178.668 176.600 -0.181 0.000 1.048 156 K CA 1.158 57.304 56.287 -0.235 0.000 0.930 156 K CB 0.011 32.368 32.500 -0.239 0.000 0.716 156 K HN 0.225 nan 8.250 nan 0.000 0.444 157 E N 0.545 120.628 120.200 -0.195 0.000 2.051 157 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 157 E C 2.095 178.583 176.600 -0.188 0.000 0.991 157 E CA 1.322 57.616 56.400 -0.178 0.000 0.799 157 E CB -0.089 29.487 29.700 -0.206 0.000 0.748 157 E HN 0.313 nan 8.360 nan 0.000 0.449 158 L N 1.049 122.093 121.223 -0.299 0.000 2.131 158 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 158 L C 2.610 179.425 176.870 -0.091 0.000 1.092 158 L CA 1.144 55.828 54.840 -0.260 0.000 0.759 158 L CB -0.586 41.098 42.059 -0.625 0.000 0.903 158 L HN 0.171 nan 8.230 nan 0.000 0.435 159 S N 0.226 115.854 115.700 -0.120 0.000 2.493 159 S HA -0.150 4.319 4.470 -0.001 0.000 0.243 159 S C 2.056 176.634 174.600 -0.037 0.000 0.991 159 S CA 0.757 58.921 58.200 -0.060 0.000 0.957 159 S CB -0.384 62.773 63.200 -0.073 0.000 0.756 159 S HN 0.373 nan 8.310 nan 0.000 0.521 160 A N 1.525 124.322 122.820 -0.039 0.000 2.019 160 A HA 0.028 4.347 4.320 -0.001 0.000 0.219 160 A C 1.538 179.111 177.584 -0.018 0.000 1.164 160 A CA 0.663 52.683 52.037 -0.028 0.000 0.644 160 A CB -0.387 18.594 19.000 -0.031 0.000 0.805 160 A HN 0.521 nan 8.150 nan 0.000 0.449 161 R N 0.244 120.747 120.500 0.005 0.000 2.221 161 R HA 0.533 4.873 4.340 -0.001 0.000 0.327 161 R C -0.992 175.273 176.300 -0.059 0.000 1.033 161 R CA 0.334 56.409 56.100 -0.042 0.000 0.887 161 R CB 0.682 30.940 30.300 -0.070 0.000 1.057 161 R HN 0.297 nan 8.270 nan 0.000 0.455 162 A N 6.287 129.062 122.820 -0.075 0.000 2.414 162 A HA 0.574 4.893 4.320 -0.001 0.000 0.306 162 A C -2.506 175.032 177.584 -0.075 0.000 1.054 162 A CA -1.715 50.288 52.037 -0.057 0.000 0.724 162 A CB 1.503 20.482 19.000 -0.035 0.000 1.267 162 A HN 0.550 nan 8.150 nan 0.000 0.418 163 P HA 0.154 nan 4.420 nan 0.000 0.271 163 P C 0.024 177.290 177.300 -0.057 0.000 1.216 163 P CA -0.110 62.948 63.100 -0.070 0.000 0.771 163 P CB 0.986 32.657 31.700 -0.049 0.000 0.864 164 K N 1.803 122.166 120.400 -0.063 0.000 2.137 164 K HA -0.007 4.312 4.320 -0.001 0.000 0.202 164 K C 1.834 178.408 176.600 -0.043 0.000 1.052 164 K CA 0.536 56.793 56.287 -0.050 0.000 0.961 164 K CB -0.747 31.722 32.500 -0.052 0.000 0.741 164 K HN 0.281 nan 8.250 nan 0.000 0.452 165 L N 2.094 123.287 121.223 -0.050 0.000 1.971 165 L HA -0.154 4.185 4.340 -0.001 0.000 0.215 165 L C -0.895 175.955 176.870 -0.033 0.000 1.072 165 L CA 1.966 56.778 54.840 -0.046 0.000 0.758 165 L CB -1.496 40.526 42.059 -0.060 0.000 0.889 165 L HN 0.073 nan 8.230 nan 0.000 0.433 166 P HA -0.169 nan 4.420 nan 0.000 0.220 166 P C 0.797 178.090 177.300 -0.012 0.000 1.155 166 P CA 1.579 64.671 63.100 -0.013 0.000 0.880 166 P CB -0.544 31.154 31.700 -0.004 0.000 0.790 167 G N 0.000 108.791 108.800 -0.015 0.000 5.446 167 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 167 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 167 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925