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 1ks2_1_B DATA FIRST_RESID 2 DATA SEQUENCE TQDELKKAVG WAALQYVQPG TIVGVGTGST AAHFIDALGT XKGQIEGAVS DATA SEQUENCE SSDASTEKLK SLGIHVFDLN EVDSLGIYVD GADEINGHXQ XIKGGGAALT DATA SEQUENCE REKIIASVAE KFICIADASK QVDILGKFPL PVEVIPXARS AVARQLVKLG DATA SEQUENCE GRPEYRQGVV TDNGNVILDV HGXEILDPIA XENAINAIPG VVTVGLFANR DATA SEQUENCE GADVALIGTP DGVKTIVK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 -0.000 0.000 1.109 2 T CA 0.000 62.101 62.100 0.001 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 Q N 0.037 119.843 119.800 0.009 0.000 2.167 3 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 3 Q C 1.504 177.511 176.000 0.012 0.000 0.970 3 Q CA 2.229 58.039 55.803 0.011 0.000 0.855 3 Q CB -0.256 28.494 28.738 0.021 0.000 0.911 3 Q HN 0.780 nan 8.270 nan 0.000 0.438 4 D N -0.183 120.232 120.400 0.026 0.000 2.178 4 D HA -0.174 4.466 4.640 -0.000 0.000 0.202 4 D C 1.561 177.829 176.300 -0.053 0.000 0.974 4 D CA 0.967 54.995 54.000 0.046 0.000 0.841 4 D CB 0.174 41.033 40.800 0.099 0.000 0.953 4 D HN 0.196 nan 8.370 nan 0.000 0.478 5 E N -0.169 120.000 120.200 -0.052 0.000 2.204 5 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 5 E C 2.290 178.829 176.600 -0.101 0.000 0.989 5 E CA 0.335 56.680 56.400 -0.092 0.000 0.824 5 E CB -0.069 29.596 29.700 -0.058 0.000 0.756 5 E HN 0.462 nan 8.360 nan 0.000 0.477 6 L N 0.393 121.578 121.223 -0.063 0.000 2.109 6 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 6 L C 2.362 179.198 176.870 -0.056 0.000 1.086 6 L CA 1.002 55.815 54.840 -0.045 0.000 0.760 6 L CB -0.260 41.786 42.059 -0.021 0.000 0.910 6 L HN 0.017 nan 8.230 nan 0.000 0.437 7 K N 0.289 120.644 120.400 -0.076 0.000 2.097 7 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 7 K C 2.149 178.626 176.600 -0.206 0.000 1.050 7 K CA 1.091 57.342 56.287 -0.060 0.000 0.938 7 K CB -0.049 32.483 32.500 0.053 0.000 0.718 7 K HN 0.161 nan 8.250 nan 0.000 0.442 8 K N 1.035 121.127 120.400 -0.514 0.000 2.057 8 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 8 K C 2.134 178.731 176.600 -0.006 0.000 1.050 8 K CA 1.117 57.099 56.287 -0.508 0.000 0.935 8 K CB -0.067 32.136 32.500 -0.494 0.000 0.715 8 K HN 0.103 nan 8.250 nan 0.000 0.439 9 A N 0.982 123.775 122.820 -0.046 0.000 1.883 9 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 9 A C 2.245 179.893 177.584 0.106 0.000 1.186 9 A CA 2.108 54.162 52.037 0.028 0.000 0.624 9 A CB -0.932 18.064 19.000 -0.008 0.000 0.822 9 A HN 0.295 nan 8.150 nan 0.000 0.444 10 V N -1.918 118.039 119.914 0.072 0.000 2.548 10 V HA 0.042 4.162 4.120 -0.000 0.000 0.249 10 V C 2.364 178.533 176.094 0.124 0.000 1.055 10 V CA 1.786 64.133 62.300 0.079 0.000 1.065 10 V CB -1.756 30.084 31.823 0.028 0.000 0.681 10 V HN 0.417 nan 8.190 nan 0.000 0.462 11 G N -0.699 108.210 108.800 0.182 0.000 2.418 11 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 11 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 11 G C 1.182 176.252 174.900 0.283 0.000 1.158 11 G CA 0.930 46.181 45.100 0.251 0.000 0.771 11 G HN 0.633 nan 8.290 nan 0.000 0.545 12 W N 0.744 122.132 121.300 0.148 0.000 2.518 12 W HA 0.386 5.046 4.660 -0.000 0.000 0.273 12 W C 2.854 179.456 176.519 0.138 0.000 1.247 12 W CA 0.519 57.948 57.345 0.140 0.000 1.288 12 W CB -0.186 29.317 29.460 0.073 0.000 1.107 12 W HN 0.248 nan 8.180 nan 0.000 0.586 13 A N 0.340 123.344 122.820 0.308 0.000 2.015 13 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 13 A C 2.096 179.823 177.584 0.239 0.000 1.163 13 A CA 1.843 54.014 52.037 0.223 0.000 0.646 13 A CB -0.995 18.103 19.000 0.164 0.000 0.806 13 A HN 0.138 nan 8.150 nan 0.000 0.448 14 A N -0.262 122.688 122.820 0.217 0.000 2.067 14 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 14 A C 1.979 179.766 177.584 0.338 0.000 1.158 14 A CA 1.090 53.237 52.037 0.183 0.000 0.661 14 A CB -0.523 18.351 19.000 -0.210 0.000 0.801 14 A HN 0.482 nan 8.150 nan 0.000 0.452 15 L N -0.686 120.740 121.223 0.338 0.000 2.261 15 L HA -0.250 4.090 4.340 -0.000 0.000 0.216 15 L C 2.760 179.736 176.870 0.177 0.000 1.114 15 L CA 1.529 56.527 54.840 0.263 0.000 0.777 15 L CB -0.434 41.703 42.059 0.130 0.000 0.910 15 L HN 0.602 nan 8.230 nan 0.000 0.440 16 Q N -0.343 119.538 119.800 0.135 0.000 2.234 16 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 16 Q C 1.531 177.436 176.000 -0.157 0.000 0.980 16 Q CA 1.651 57.424 55.803 -0.049 0.000 0.869 16 Q CB 0.041 28.674 28.738 -0.174 0.000 0.912 16 Q HN 0.552 nan 8.270 nan 0.000 0.436 17 Y N -1.088 119.242 120.300 0.051 0.000 2.466 17 Y HA 0.134 4.684 4.550 -0.000 0.000 0.272 17 Y C 0.247 176.179 175.900 0.053 0.000 1.169 17 Y CA -0.230 57.892 58.100 0.036 0.000 1.285 17 Y CB 0.824 39.287 38.460 0.005 0.000 1.078 17 Y HN -0.187 nan 8.280 nan 0.000 0.523 18 V N 2.416 122.446 119.914 0.193 0.000 2.385 18 V HA 0.143 4.263 4.120 -0.000 0.000 0.269 18 V C -0.147 175.998 176.094 0.085 0.000 1.043 18 V CA -0.773 61.618 62.300 0.152 0.000 0.906 18 V CB 0.667 32.587 31.823 0.161 0.000 0.995 18 V HN 0.205 nan 8.190 nan 0.000 0.467 19 Q N 5.830 125.674 119.800 0.073 0.000 2.222 19 Q HA 0.402 4.742 4.340 -0.000 0.000 0.252 19 Q C -2.466 173.558 176.000 0.039 0.000 0.926 19 Q CA -1.922 53.908 55.803 0.046 0.000 0.899 19 Q CB 1.493 30.256 28.738 0.041 0.000 1.250 19 Q HN 0.465 nan 8.270 nan 0.000 0.441 20 P HA -0.049 nan 4.420 nan 0.000 0.267 20 P C 0.305 177.620 177.300 0.025 0.000 1.200 20 P CA 0.810 63.924 63.100 0.024 0.000 0.772 20 P CB 0.354 32.065 31.700 0.017 0.000 0.855 21 G N 0.913 109.729 108.800 0.027 0.000 2.179 21 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.257 21 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.257 21 G C 0.288 175.205 174.900 0.027 0.000 1.010 21 G CA 0.514 45.630 45.100 0.026 0.000 0.736 21 G HN 0.835 nan 8.290 nan 0.000 0.513 22 T N -2.079 112.499 114.554 0.039 0.000 2.949 22 T HA 0.769 5.119 4.350 -0.000 0.000 0.287 22 T C 0.147 174.884 174.700 0.063 0.000 1.034 22 T CA -1.061 61.062 62.100 0.039 0.000 1.018 22 T CB 2.381 71.277 68.868 0.047 0.000 1.135 22 T HN 0.463 nan 8.240 nan 0.000 0.532 23 I N 1.871 122.471 120.570 0.049 0.000 2.339 23 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 23 I C -0.535 175.645 176.117 0.105 0.000 0.994 23 I CA -1.135 60.220 61.300 0.091 0.000 1.191 23 I CB 1.714 39.712 38.000 -0.004 0.000 1.343 23 I HN 0.406 nan 8.210 nan 0.000 0.458 24 V N 5.283 125.281 119.914 0.139 0.000 2.439 24 V HA 0.429 4.549 4.120 -0.000 0.000 0.282 24 V C 0.814 177.013 176.094 0.176 0.000 1.039 24 V CA -0.630 61.762 62.300 0.153 0.000 0.913 24 V CB 1.445 33.374 31.823 0.176 0.000 0.983 24 V HN 0.882 nan 8.190 nan 0.000 0.460 25 G N 3.531 112.444 108.800 0.187 0.000 2.355 25 G HA2 0.494 4.454 3.960 -0.000 0.000 0.276 25 G HA3 0.494 4.454 3.960 -0.000 0.000 0.276 25 G C -0.686 174.352 174.900 0.231 0.000 1.198 25 G CA -0.162 45.111 45.100 0.287 0.000 0.876 25 G HN 0.555 nan 8.290 nan 0.000 0.478 26 V N 2.667 122.720 119.914 0.231 0.000 2.495 26 V HA 0.677 4.797 4.120 -0.000 0.000 0.298 26 V C 1.085 177.216 176.094 0.063 0.000 1.031 26 V CA -0.231 62.133 62.300 0.107 0.000 0.871 26 V CB 1.296 33.197 31.823 0.130 0.000 0.988 26 V HN 0.908 nan 8.190 nan 0.000 0.432 27 G N 3.398 112.076 108.800 -0.203 0.000 2.494 27 G HA2 0.574 4.534 3.960 -0.000 0.000 0.270 27 G HA3 0.574 4.534 3.960 -0.000 0.000 0.270 27 G C -0.253 174.645 174.900 -0.004 0.000 1.423 27 G CA -0.138 44.878 45.100 -0.139 0.000 1.055 27 G HN 0.637 nan 8.290 nan 0.000 0.536 28 T N -1.627 112.927 114.554 0.001 0.000 2.896 28 T HA 0.725 5.075 4.350 -0.000 0.000 0.297 28 T C 0.052 174.750 174.700 -0.004 0.000 1.108 28 T CA 0.593 62.701 62.100 0.014 0.000 1.004 28 T CB 1.706 70.599 68.868 0.041 0.000 1.159 28 T HN 2.019 nan 8.240 nan 0.000 0.499 29 G N 0.833 109.633 108.800 -0.001 0.000 2.479 29 G HA2 0.031 3.991 3.960 -0.000 0.000 0.686 29 G HA3 0.031 3.991 3.960 -0.000 0.000 0.686 29 G C 0.751 175.649 174.900 -0.004 0.000 1.295 29 G CA 0.240 45.338 45.100 -0.002 0.000 0.922 29 G HN 1.196 nan 8.290 nan 0.000 0.582 30 S N -1.528 114.177 115.700 0.007 0.000 2.423 30 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 30 S C 2.066 176.707 174.600 0.068 0.000 1.014 30 S CA 2.527 60.734 58.200 0.013 0.000 0.965 30 S CB -0.261 62.962 63.200 0.039 0.000 0.785 30 S HN 1.046 nan 8.310 nan 0.000 0.495 31 T N 2.244 116.850 114.554 0.087 0.000 2.894 31 T HA 0.319 4.669 4.350 -0.000 0.000 0.258 31 T C 2.244 177.023 174.700 0.132 0.000 1.043 31 T CA 0.886 63.080 62.100 0.157 0.000 1.141 31 T CB -0.642 68.266 68.868 0.068 0.000 0.873 31 T HN 0.568 nan 8.240 nan 0.000 0.449 32 A N 1.606 124.452 122.820 0.044 0.000 2.019 32 A HA 0.169 4.489 4.320 -0.000 0.000 0.219 32 A C 2.586 180.211 177.584 0.068 0.000 1.164 32 A CA 1.692 53.758 52.037 0.047 0.000 0.644 32 A CB -0.990 18.000 19.000 -0.016 0.000 0.805 32 A HN 0.487 nan 8.150 nan 0.000 0.449 33 A N -0.876 121.942 122.820 -0.004 0.000 1.940 33 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 33 A C 2.034 179.557 177.584 -0.101 0.000 1.176 33 A CA 1.678 53.661 52.037 -0.088 0.000 0.631 33 A CB -0.916 17.982 19.000 -0.170 0.000 0.814 33 A HN 0.677 nan 8.150 nan 0.000 0.446 34 H N -2.351 116.761 119.070 0.070 0.000 2.389 34 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 34 H C 1.911 177.205 175.328 -0.056 0.000 1.081 34 H CA 1.655 57.770 56.048 0.110 0.000 1.345 34 H CB -0.434 29.459 29.762 0.218 0.000 1.393 34 H HN 0.614 nan 8.280 nan 0.000 0.520 35 F N 1.602 121.515 119.950 -0.063 0.000 2.186 35 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 35 F C 2.271 177.909 175.800 -0.270 0.000 1.090 35 F CA 0.700 58.575 58.000 -0.208 0.000 1.307 35 F CB -0.586 38.324 39.000 -0.150 0.000 1.019 35 F HN -0.032 nan 8.300 nan 0.000 0.489 36 I N 0.094 120.481 120.570 -0.305 0.000 2.252 36 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 36 I C 2.049 177.933 176.117 -0.388 0.000 1.102 36 I CA 1.387 62.461 61.300 -0.377 0.000 1.385 36 I CB -0.616 37.276 38.000 -0.179 0.000 1.064 36 I HN 0.052 nan 8.210 nan 0.000 0.414 37 D N 1.278 121.500 120.400 -0.297 0.000 2.123 37 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 37 D C 2.275 178.223 176.300 -0.587 0.000 0.992 37 D CA 1.665 55.527 54.000 -0.230 0.000 0.833 37 D CB -0.147 40.698 40.800 0.076 0.000 0.954 37 D HN 0.354 nan 8.370 nan 0.000 0.455 38 A N 1.000 123.117 122.820 -1.170 0.000 1.902 38 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 38 A C 2.426 179.503 177.584 -0.846 0.000 1.181 38 A CA 0.883 51.908 52.037 -1.685 0.000 0.623 38 A CB -0.861 17.198 19.000 -1.569 0.000 0.818 38 A HN 0.205 nan 8.150 nan 0.000 0.443 39 L N -0.607 120.148 121.223 -0.780 0.000 2.127 39 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 39 L C 2.740 179.406 176.870 -0.341 0.000 1.089 39 L CA 0.924 55.420 54.840 -0.572 0.000 0.757 39 L CB -0.703 40.956 42.059 -0.668 0.000 0.899 39 L HN 0.531 nan 8.230 nan 0.000 0.434 40 G N -0.452 108.160 108.800 -0.313 0.000 2.450 40 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 40 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 40 G C 0.987 175.818 174.900 -0.114 0.000 1.130 40 G CA 1.018 46.014 45.100 -0.174 0.000 0.760 40 G HN 0.463 nan 8.290 nan 0.000 0.557 44 G N 1.286 110.079 108.800 -0.011 0.000 2.920 44 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.208 44 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.208 44 G C 0.927 175.830 174.900 0.004 0.000 1.159 44 G CA 0.301 45.401 45.100 -0.001 0.000 0.784 44 G HN 0.356 nan 8.290 nan 0.000 0.535 45 Q N -0.504 119.297 119.800 0.002 0.000 2.280 45 Q HA 0.287 4.627 4.340 -0.000 0.000 0.228 45 Q C 0.757 176.767 176.000 0.016 0.000 0.857 45 Q CA -0.102 55.705 55.803 0.008 0.000 0.939 45 Q CB 0.937 29.678 28.738 0.005 0.000 1.114 45 Q HN 0.692 nan 8.270 nan 0.000 0.514 46 I N -2.893 117.689 120.570 0.019 0.000 2.750 46 I HA 0.352 4.522 4.170 -0.000 0.000 0.308 46 I C 0.931 177.089 176.117 0.068 0.000 1.016 46 I CA -0.762 60.562 61.300 0.040 0.000 1.098 46 I CB 1.801 39.822 38.000 0.035 0.000 1.279 46 I HN -0.134 nan 8.210 nan 0.000 0.454 47 E N 2.386 122.645 120.200 0.100 0.000 2.152 47 E HA 0.222 4.572 4.350 -0.000 0.000 0.192 47 E C 0.754 177.542 176.600 0.313 0.000 0.983 47 E CA 0.928 57.424 56.400 0.161 0.000 0.818 47 E CB 0.238 30.010 29.700 0.120 0.000 0.758 47 E HN 1.028 nan 8.360 nan 0.000 0.467 48 G N -0.773 108.211 108.800 0.307 0.000 2.368 48 G HA2 0.447 4.407 3.960 -0.000 0.000 0.269 48 G HA3 0.447 4.407 3.960 -0.000 0.000 0.269 48 G C -1.665 173.413 174.900 0.297 0.000 1.291 48 G CA -0.393 44.915 45.100 0.347 0.000 0.903 48 G HN 0.367 nan 8.290 nan 0.000 0.483 49 A N -1.703 121.297 122.820 0.300 0.000 2.609 49 A HA 0.850 5.170 4.320 -0.000 0.000 0.291 49 A C -1.481 176.249 177.584 0.243 0.000 1.096 49 A CA -0.338 51.832 52.037 0.223 0.000 0.684 49 A CB 1.781 20.842 19.000 0.102 0.000 1.282 49 A HN 1.760 nan 8.150 nan 0.000 0.412 50 V N 1.212 121.244 119.914 0.196 0.000 2.409 50 V HA 0.632 4.752 4.120 -0.000 0.000 0.291 50 V C 0.328 176.505 176.094 0.138 0.000 1.020 50 V CA -0.391 62.008 62.300 0.165 0.000 0.848 50 V CB 1.450 33.360 31.823 0.144 0.000 0.990 50 V HN 0.954 nan 8.190 nan 0.000 0.430 51 S N 2.741 118.500 115.700 0.098 0.000 2.565 51 S HA 0.369 4.839 4.470 -0.000 0.000 0.290 51 S C 1.088 175.746 174.600 0.096 0.000 1.150 51 S CA 0.045 58.301 58.200 0.092 0.000 1.058 51 S CB 1.615 64.840 63.200 0.042 0.000 1.032 51 S HN 0.962 nan 8.310 nan 0.000 0.510 52 S N 2.109 117.886 115.700 0.128 0.000 2.575 52 S HA 0.307 4.777 4.470 -0.000 0.000 0.215 52 S C 0.292 174.942 174.600 0.083 0.000 0.966 52 S CA 0.114 58.387 58.200 0.122 0.000 0.911 52 S CB -0.536 62.790 63.200 0.211 0.000 0.780 52 S HN 1.058 nan 8.310 nan 0.000 0.514 53 S N -0.442 115.294 115.700 0.059 0.000 2.567 53 S HA 0.401 4.871 4.470 -0.000 0.000 0.270 53 S C -0.632 173.981 174.600 0.021 0.000 1.152 53 S CA -0.719 57.505 58.200 0.040 0.000 0.835 53 S CB 0.795 64.019 63.200 0.040 0.000 1.115 53 S HN -0.060 nan 8.310 nan 0.000 0.459 54 D N 1.350 121.758 120.400 0.013 0.000 2.178 54 D HA 0.003 4.643 4.640 -0.000 0.000 0.202 54 D C 2.160 178.457 176.300 -0.006 0.000 0.974 54 D CA 1.653 55.653 54.000 -0.000 0.000 0.841 54 D CB -0.558 40.242 40.800 -0.000 0.000 0.953 54 D HN 0.699 nan 8.370 nan 0.000 0.478 55 A N 0.811 123.631 122.820 -0.001 0.000 1.877 55 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 55 A C 2.493 180.069 177.584 -0.014 0.000 1.186 55 A CA 1.723 53.755 52.037 -0.007 0.000 0.620 55 A CB -0.516 18.483 19.000 -0.002 0.000 0.822 55 A HN 0.139 nan 8.150 nan 0.000 0.443 56 S N -0.665 115.032 115.700 -0.006 0.000 2.383 56 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 56 S C 2.053 176.640 174.600 -0.023 0.000 1.026 56 S CA 1.644 59.838 58.200 -0.011 0.000 0.981 56 S CB -0.464 62.743 63.200 0.012 0.000 0.818 56 S HN 0.696 nan 8.310 nan 0.000 0.472 57 T N 1.725 116.268 114.554 -0.020 0.000 2.708 57 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 57 T C 1.807 176.475 174.700 -0.053 0.000 1.037 57 T CA 1.416 63.493 62.100 -0.039 0.000 1.146 57 T CB -0.292 68.554 68.868 -0.038 0.000 0.865 57 T HN 0.540 nan 8.240 nan 0.000 0.435 58 E N 0.855 121.030 120.200 -0.042 0.000 2.077 58 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 58 E C 2.256 178.827 176.600 -0.048 0.000 0.989 58 E CA 1.177 57.551 56.400 -0.043 0.000 0.800 58 E CB -0.049 29.632 29.700 -0.032 0.000 0.746 58 E HN 0.383 nan 8.360 nan 0.000 0.452 59 K N 0.225 120.597 120.400 -0.047 0.000 2.057 59 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 59 K C 2.275 178.834 176.600 -0.068 0.000 1.050 59 K CA 0.877 57.131 56.287 -0.054 0.000 0.935 59 K CB -0.025 32.441 32.500 -0.057 0.000 0.715 59 K HN 0.158 nan 8.250 nan 0.000 0.439 60 L N 0.914 122.093 121.223 -0.073 0.000 2.046 60 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 60 L C 2.382 179.202 176.870 -0.085 0.000 1.077 60 L CA 1.479 56.267 54.840 -0.087 0.000 0.747 60 L CB -0.270 41.741 42.059 -0.081 0.000 0.896 60 L HN 0.126 nan 8.230 nan 0.000 0.432 61 K N -0.196 120.153 120.400 -0.084 0.000 2.097 61 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 61 K C 2.315 178.877 176.600 -0.063 0.000 1.049 61 K CA 1.659 57.895 56.287 -0.085 0.000 0.933 61 K CB -0.215 32.231 32.500 -0.090 0.000 0.717 61 K HN 0.377 nan 8.250 nan 0.000 0.442 62 S N 1.057 116.724 115.700 -0.055 0.000 2.419 62 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 62 S C 1.684 176.258 174.600 -0.042 0.000 1.016 62 S CA 0.822 58.996 58.200 -0.043 0.000 0.974 62 S CB -0.314 62.863 63.200 -0.038 0.000 0.786 62 S HN 0.214 nan 8.310 nan 0.000 0.492 63 L N 1.168 122.359 121.223 -0.053 0.000 2.629 63 L HA 0.340 4.680 4.340 -0.000 0.000 0.230 63 L C 1.556 178.396 176.870 -0.050 0.000 1.151 63 L CA 0.209 55.017 54.840 -0.054 0.000 0.924 63 L CB -0.664 41.348 42.059 -0.078 0.000 1.137 63 L HN 0.577 nan 8.230 nan 0.000 0.457 64 G N 1.333 110.106 108.800 -0.046 0.000 2.198 64 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 64 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 64 G C 0.000 174.879 174.900 -0.036 0.000 1.042 64 G CA -0.105 44.973 45.100 -0.036 0.000 0.791 64 G HN 0.338 nan 8.290 nan 0.000 0.502 65 I N 0.966 121.504 120.570 -0.052 0.000 2.339 65 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 65 I C 0.781 176.860 176.117 -0.063 0.000 0.994 65 I CA -1.094 60.179 61.300 -0.045 0.000 1.191 65 I CB 1.235 39.196 38.000 -0.065 0.000 1.343 65 I HN 0.182 nan 8.210 nan 0.000 0.458 66 H N 6.611 125.588 119.070 -0.154 0.000 2.803 66 H HA 0.240 4.796 4.556 -0.000 0.000 0.330 66 H C -1.204 173.912 175.328 -0.353 0.000 1.057 66 H CA -0.004 55.874 56.048 -0.283 0.000 1.458 66 H CB 1.236 30.762 29.762 -0.393 0.000 1.470 66 H HN 0.254 nan 8.280 nan 0.000 0.560 67 V N 7.839 127.303 119.914 -0.749 0.000 2.347 67 V HA 0.157 4.277 4.120 -0.000 0.000 0.280 67 V C -0.270 175.538 176.094 -0.476 0.000 1.021 67 V CA -0.491 61.555 62.300 -0.423 0.000 0.847 67 V CB 0.530 32.203 31.823 -0.250 0.000 0.990 67 V HN 0.486 nan 8.190 nan 0.000 0.444 68 F N 1.984 121.948 119.950 0.023 0.000 2.377 68 F HA 0.469 4.996 4.527 -0.000 0.000 0.328 68 F C 0.720 176.538 175.800 0.030 0.000 1.094 68 F CA -0.675 57.375 58.000 0.083 0.000 1.093 68 F CB 0.787 39.860 39.000 0.122 0.000 1.214 68 F HN 0.415 nan 8.300 nan 0.000 0.518 69 D N 1.560 122.099 120.400 0.232 0.000 2.304 69 D HA 0.100 4.740 4.640 -0.000 0.000 0.247 69 D C 1.137 177.511 176.300 0.122 0.000 1.089 69 D CA -0.285 53.790 54.000 0.126 0.000 0.910 69 D CB 1.168 42.022 40.800 0.089 0.000 1.199 69 D HN 0.389 nan 8.370 nan 0.000 0.426 70 L N 2.549 123.817 121.223 0.074 0.000 2.127 70 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 70 L C 1.399 178.287 176.870 0.030 0.000 1.089 70 L CA 1.647 56.514 54.840 0.045 0.000 0.757 70 L CB -0.392 41.677 42.059 0.017 0.000 0.899 70 L HN 0.330 nan 8.230 nan 0.000 0.434 71 N N -0.059 118.661 118.700 0.034 0.000 2.573 71 N HA -0.127 4.613 4.740 -0.000 0.000 0.187 71 N C 1.232 176.757 175.510 0.026 0.000 1.107 71 N CA 0.757 53.820 53.050 0.023 0.000 0.918 71 N CB 0.005 38.506 38.487 0.023 0.000 0.966 71 N HN 0.623 nan 8.380 nan 0.000 0.448 72 E N 0.169 120.396 120.200 0.044 0.000 2.442 72 E HA 0.009 4.359 4.350 -0.000 0.000 0.195 72 E C 0.526 177.102 176.600 -0.041 0.000 1.030 72 E CA 0.076 56.497 56.400 0.034 0.000 0.869 72 E CB 0.613 30.388 29.700 0.124 0.000 0.857 72 E HN 0.144 nan 8.360 nan 0.000 0.505 73 V N -2.057 117.831 119.914 -0.044 0.000 2.960 73 V HA 0.336 4.456 4.120 -0.000 0.000 0.315 73 V C -0.089 175.979 176.094 -0.044 0.000 1.087 73 V CA -0.848 61.406 62.300 -0.076 0.000 0.982 73 V CB 2.141 33.908 31.823 -0.093 0.000 1.039 73 V HN -0.180 nan 8.190 nan 0.000 0.437 74 D N 1.288 121.660 120.400 -0.046 0.000 2.398 74 D HA 0.253 4.893 4.640 -0.000 0.000 0.210 74 D C 0.528 176.812 176.300 -0.026 0.000 1.094 74 D CA 1.109 55.091 54.000 -0.030 0.000 0.839 74 D CB 1.043 41.826 40.800 -0.028 0.000 0.963 74 D HN 0.927 nan 8.370 nan 0.000 0.506 75 S N -0.576 115.106 115.700 -0.030 0.000 2.611 75 S HA 0.571 5.041 4.470 -0.000 0.000 0.270 75 S C -1.469 173.121 174.600 -0.017 0.000 1.131 75 S CA -0.976 57.212 58.200 -0.019 0.000 0.826 75 S CB 1.566 64.758 63.200 -0.013 0.000 1.095 75 S HN 0.002 nan 8.310 nan 0.000 0.461 76 L N 1.174 122.398 121.223 0.001 0.000 2.455 76 L HA 0.648 4.988 4.340 -0.000 0.000 0.264 76 L C 1.365 178.255 176.870 0.033 0.000 0.968 76 L CA -0.744 54.107 54.840 0.018 0.000 0.827 76 L CB 2.233 44.311 42.059 0.033 0.000 1.317 76 L HN 1.038 nan 8.230 nan 0.000 0.407 77 G N 3.488 112.312 108.800 0.040 0.000 2.414 77 G HA2 0.008 3.968 3.960 -0.000 0.000 0.215 77 G HA3 0.008 3.968 3.960 -0.000 0.000 0.215 77 G C 0.468 175.405 174.900 0.061 0.000 1.188 77 G CA 0.881 46.011 45.100 0.050 0.000 0.783 77 G HN 0.590 nan 8.290 nan 0.000 0.537 78 I N -5.000 115.610 120.570 0.067 0.000 2.969 78 I HA 0.771 4.941 4.170 -0.000 0.000 0.307 78 I C -1.860 174.299 176.117 0.070 0.000 1.149 78 I CA -1.672 59.657 61.300 0.049 0.000 1.008 78 I CB 2.672 40.682 38.000 0.016 0.000 1.232 78 I HN -0.008 nan 8.210 nan 0.000 0.435 79 Y N 3.967 124.159 120.300 -0.180 0.000 2.354 79 Y HA 0.698 5.248 4.550 -0.000 0.000 0.330 79 Y C -1.774 173.822 175.900 -0.507 0.000 1.011 79 Y CA -0.939 56.987 58.100 -0.291 0.000 1.099 79 Y CB 1.775 40.039 38.460 -0.326 0.000 1.179 79 Y HN 0.461 nan 8.280 nan 0.000 0.442 80 V N 6.627 125.972 119.914 -0.948 0.000 2.370 80 V HA 0.517 4.637 4.120 -0.000 0.000 0.283 80 V C -0.765 174.675 176.094 -1.090 0.000 1.023 80 V CA -0.299 61.389 62.300 -1.020 0.000 0.857 80 V CB 1.272 32.303 31.823 -1.321 0.000 0.985 80 V HN 0.801 nan 8.190 nan 0.000 0.443 81 D N 2.477 122.329 120.400 -0.914 0.000 2.639 81 D HA 0.617 5.257 4.640 -0.000 0.000 0.271 81 D C 0.139 176.277 176.300 -0.271 0.000 1.254 81 D CA 0.077 53.710 54.000 -0.611 0.000 0.810 81 D CB 2.450 42.797 40.800 -0.754 0.000 1.351 81 D HN 0.615 nan 8.370 nan 0.000 0.427 82 G N -0.610 108.094 108.800 -0.160 0.000 2.531 82 G HA2 0.764 4.724 3.960 -0.000 0.000 0.281 82 G HA3 0.764 4.724 3.960 -0.000 0.000 0.281 82 G C -1.009 173.834 174.900 -0.096 0.000 1.382 82 G CA 0.043 45.083 45.100 -0.099 0.000 1.045 82 G HN 0.664 nan 8.290 nan 0.000 0.533 83 A N -1.650 121.088 122.820 -0.137 0.000 2.604 83 A HA 0.596 4.916 4.320 -0.000 0.000 0.295 83 A C 0.071 177.491 177.584 -0.274 0.000 1.067 83 A CA -0.387 51.522 52.037 -0.213 0.000 0.683 83 A CB 1.161 20.037 19.000 -0.206 0.000 1.281 83 A HN 0.412 nan 8.150 nan 0.000 0.407 84 D N 0.368 120.517 120.400 -0.419 0.000 2.213 84 D HA 0.077 4.717 4.640 -0.000 0.000 0.205 84 D C -0.010 175.999 176.300 -0.485 0.000 0.961 84 D CA 1.365 54.947 54.000 -0.698 0.000 0.853 84 D CB 0.559 40.471 40.800 -1.480 0.000 0.967 84 D HN 0.669 nan 8.370 nan 0.000 0.496 85 E N -0.279 119.726 120.200 -0.326 0.000 2.372 85 E HA 0.539 4.889 4.350 -0.000 0.000 0.279 85 E C -1.106 175.402 176.600 -0.153 0.000 0.946 85 E CA -0.515 55.776 56.400 -0.183 0.000 0.769 85 E CB 3.193 32.825 29.700 -0.114 0.000 1.230 85 E HN -0.094 nan 8.360 nan 0.000 0.442 86 I N 2.567 123.067 120.570 -0.115 0.000 2.607 86 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 86 I C -1.385 174.679 176.117 -0.088 0.000 1.129 86 I CA -0.599 60.635 61.300 -0.109 0.000 1.042 86 I CB 1.394 39.329 38.000 -0.109 0.000 1.242 86 I HN 0.615 nan 8.210 nan 0.000 0.421 87 N N 4.804 123.447 118.700 -0.095 0.000 2.538 87 N HA 0.398 5.138 4.740 -0.000 0.000 0.292 87 N C 0.906 176.362 175.510 -0.090 0.000 1.262 87 N CA -0.127 52.853 53.050 -0.116 0.000 0.976 87 N CB 0.550 38.925 38.487 -0.187 0.000 1.161 87 N HN 0.562 nan 8.380 nan 0.000 0.598 88 G N -2.173 106.560 108.800 -0.113 0.000 2.498 88 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.219 88 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.219 88 G C 0.250 175.254 174.900 0.173 0.000 1.119 88 G CA 0.609 45.717 45.100 0.013 0.000 0.766 88 G HN 0.694 nan 8.290 nan 0.000 0.552 94 K N 2.206 122.531 120.400 -0.126 0.000 2.466 94 K HA 0.781 5.101 4.320 -0.000 0.000 0.260 94 K C 0.404 177.011 176.600 0.011 0.000 1.011 94 K CA -0.195 55.980 56.287 -0.186 0.000 0.871 94 K CB 2.649 34.875 32.500 -0.456 0.000 1.404 94 K HN 0.846 nan 8.250 nan 0.000 0.450 95 G N -0.268 108.546 108.800 0.024 0.000 2.184 95 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.206 95 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.206 95 G C 0.815 175.798 174.900 0.138 0.000 0.995 95 G CA 0.142 45.306 45.100 0.106 0.000 0.651 95 G HN 0.780 nan 8.290 nan 0.000 0.511 96 G N 0.641 109.533 108.800 0.152 0.000 2.462 96 G HA2 0.222 4.182 3.960 -0.000 0.000 0.220 96 G HA3 0.222 4.182 3.960 -0.000 0.000 0.220 96 G C 1.467 176.472 174.900 0.174 0.000 1.121 96 G CA 1.514 46.798 45.100 0.305 0.000 0.758 96 G HN 1.517 nan 8.290 nan 0.000 0.559 97 G N -1.076 107.786 108.800 0.104 0.000 3.284 97 G HA2 0.447 4.407 3.960 -0.000 0.000 0.236 97 G HA3 0.447 4.407 3.960 -0.000 0.000 0.236 97 G C 1.060 176.003 174.900 0.071 0.000 1.158 97 G CA 0.738 45.884 45.100 0.077 0.000 0.774 97 G HN 1.270 nan 8.290 nan 0.000 0.545 98 A N -1.410 121.460 122.820 0.085 0.000 2.979 98 A HA -0.094 4.226 4.320 -0.000 0.000 0.260 98 A C 1.717 179.349 177.584 0.079 0.000 1.282 98 A CA 1.595 53.680 52.037 0.080 0.000 0.971 98 A CB -1.577 17.462 19.000 0.064 0.000 1.124 98 A HN 1.599 nan 8.150 nan 0.000 0.826 99 A N -0.243 122.627 122.820 0.084 0.000 2.460 99 A HA 0.539 4.859 4.320 -0.000 0.000 0.258 99 A C 1.553 179.211 177.584 0.124 0.000 1.300 99 A CA 0.631 52.721 52.037 0.090 0.000 0.913 99 A CB -0.817 18.231 19.000 0.081 0.000 1.031 99 A HN 1.685 nan 8.150 nan 0.000 0.512 100 L N -2.737 118.572 121.223 0.143 0.000 2.081 100 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 100 L C 2.014 179.000 176.870 0.194 0.000 1.080 100 L CA 2.256 57.226 54.840 0.217 0.000 0.754 100 L CB -1.669 40.525 42.059 0.224 0.000 0.893 100 L HN 0.139 nan 8.230 nan 0.000 0.433 101 T N 0.177 114.799 114.554 0.114 0.000 2.674 101 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 101 T C 2.055 176.788 174.700 0.055 0.000 1.039 101 T CA 1.975 64.115 62.100 0.066 0.000 1.150 101 T CB -0.211 68.683 68.868 0.044 0.000 0.864 101 T HN 0.390 nan 8.240 nan 0.000 0.427 102 R N 0.867 121.405 120.500 0.063 0.000 2.096 102 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 102 R C 2.537 178.864 176.300 0.044 0.000 1.127 102 R CA 1.341 57.467 56.100 0.043 0.000 0.968 102 R CB -0.201 30.130 30.300 0.052 0.000 0.861 102 R HN 0.571 nan 8.270 nan 0.000 0.440 103 E N 0.600 120.880 120.200 0.134 0.000 2.051 103 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 103 E C 1.925 178.640 176.600 0.191 0.000 0.991 103 E CA 1.061 57.588 56.400 0.212 0.000 0.799 103 E CB -0.015 29.909 29.700 0.373 0.000 0.748 103 E HN 0.207 nan 8.360 nan 0.000 0.449 104 K N 0.395 120.930 120.400 0.226 0.000 2.097 104 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 104 K C 1.934 178.454 176.600 -0.134 0.000 1.050 104 K CA 0.759 56.995 56.287 -0.086 0.000 0.938 104 K CB 0.080 32.365 32.500 -0.359 0.000 0.718 104 K HN -0.023 nan 8.250 nan 0.000 0.442 105 I N 1.207 121.721 120.570 -0.094 0.000 2.202 105 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 105 I C 1.959 177.991 176.117 -0.141 0.000 1.091 105 I CA 1.226 62.466 61.300 -0.100 0.000 1.368 105 I CB -0.270 37.693 38.000 -0.061 0.000 1.058 105 I HN 0.148 nan 8.210 nan 0.000 0.410 106 I N 0.264 120.704 120.570 -0.217 0.000 2.315 106 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 106 I C 2.533 178.387 176.117 -0.438 0.000 1.117 106 I CA 1.262 62.362 61.300 -0.333 0.000 1.404 106 I CB -0.538 37.187 38.000 -0.458 0.000 1.071 106 I HN 0.155 nan 8.210 nan 0.000 0.419 107 A N 0.700 123.219 122.820 -0.501 0.000 2.019 107 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 107 A C 2.450 180.026 177.584 -0.013 0.000 1.164 107 A CA 1.965 53.893 52.037 -0.183 0.000 0.644 107 A CB -0.691 18.495 19.000 0.311 0.000 0.805 107 A HN 0.539 nan 8.150 nan 0.000 0.449 108 S N -0.972 114.685 115.700 -0.072 0.000 2.481 108 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 108 S C 1.499 176.078 174.600 -0.035 0.000 0.996 108 S CA 1.204 59.375 58.200 -0.049 0.000 0.942 108 S CB -0.249 62.905 63.200 -0.077 0.000 0.768 108 S HN 0.223 nan 8.310 nan 0.000 0.520 109 V N 1.313 121.196 119.914 -0.052 0.000 2.825 109 V HA 0.366 4.486 4.120 -0.000 0.000 0.246 109 V C 1.604 177.692 176.094 -0.009 0.000 1.068 109 V CA 0.540 62.820 62.300 -0.033 0.000 1.088 109 V CB -0.878 30.919 31.823 -0.044 0.000 0.733 109 V HN 0.664 nan 8.190 nan 0.000 0.468 110 A N 0.491 123.308 122.820 -0.005 0.000 2.462 110 A HA 0.184 4.504 4.320 -0.000 0.000 0.243 110 A C 1.298 178.921 177.584 0.064 0.000 1.076 110 A CA -0.099 51.962 52.037 0.041 0.000 0.773 110 A CB 0.222 19.270 19.000 0.080 0.000 1.010 110 A HN 0.334 nan 8.150 nan 0.000 0.493 111 E N 1.013 121.248 120.200 0.059 0.000 2.072 111 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 111 E C 0.485 177.134 176.600 0.082 0.000 0.982 111 E CA 1.133 57.569 56.400 0.059 0.000 0.803 111 E CB 0.077 29.805 29.700 0.047 0.000 0.755 111 E HN 0.641 nan 8.360 nan 0.000 0.453 112 K N 0.301 120.754 120.400 0.089 0.000 2.413 112 K HA 0.166 4.485 4.320 -0.000 0.000 0.257 112 K C -1.421 175.257 176.600 0.131 0.000 0.946 112 K CA -0.479 55.865 56.287 0.095 0.000 0.823 112 K CB 0.804 33.337 32.500 0.054 0.000 1.109 112 K HN -0.209 nan 8.250 nan 0.000 0.427 113 F N 6.578 126.541 119.950 0.021 0.000 2.391 113 F HA 0.416 4.942 4.527 -0.000 0.000 0.359 113 F C -0.677 175.070 175.800 -0.088 0.000 1.122 113 F CA -1.007 57.019 58.000 0.043 0.000 1.120 113 F CB 0.502 39.569 39.000 0.112 0.000 1.142 113 F HN 0.364 nan 8.300 nan 0.000 0.483 114 I N 7.282 127.828 120.570 -0.039 0.000 2.330 114 I HA 0.168 4.338 4.170 -0.000 0.000 0.286 114 I C -0.486 175.569 176.117 -0.104 0.000 1.025 114 I CA -0.638 60.570 61.300 -0.153 0.000 1.197 114 I CB 0.940 38.670 38.000 -0.449 0.000 1.358 114 I HN 0.563 nan 8.210 nan 0.000 0.467 115 C N 8.878 128.250 119.300 0.121 0.000 2.415 115 C HA 0.553 5.013 4.460 -0.000 0.000 0.369 115 C C 0.369 175.322 174.990 -0.062 0.000 1.279 115 C CA -0.589 58.497 59.018 0.113 0.000 1.886 115 C CB -1.012 26.795 27.740 0.112 0.000 2.468 115 C HN 0.700 nan 8.230 nan 0.000 0.553 116 I N 4.898 125.403 120.570 -0.109 0.000 2.378 116 I HA 0.864 5.034 4.170 -0.000 0.000 0.291 116 I C -0.144 175.937 176.117 -0.060 0.000 0.992 116 I CA -0.296 60.946 61.300 -0.098 0.000 1.154 116 I CB 1.292 39.212 38.000 -0.132 0.000 1.315 116 I HN 0.805 nan 8.210 nan 0.000 0.448 117 A N 4.724 127.520 122.820 -0.040 0.000 2.608 117 A HA 0.487 4.807 4.320 -0.000 0.000 0.292 117 A C -1.248 176.323 177.584 -0.022 0.000 1.066 117 A CA -0.809 51.207 52.037 -0.035 0.000 0.676 117 A CB 1.435 20.403 19.000 -0.053 0.000 1.277 117 A HN 0.883 nan 8.150 nan 0.000 0.413 118 D N 0.895 121.285 120.400 -0.016 0.000 2.354 118 D HA 0.421 5.061 4.640 -0.000 0.000 0.247 118 D C 1.238 177.529 176.300 -0.015 0.000 1.138 118 D CA 0.120 54.113 54.000 -0.011 0.000 0.958 118 D CB 1.568 42.366 40.800 -0.004 0.000 1.144 118 D HN 0.664 nan 8.370 nan 0.000 0.458 119 A N 1.203 124.017 122.820 -0.010 0.000 2.042 119 A HA -0.251 4.069 4.320 -0.000 0.000 0.222 119 A C 2.188 179.765 177.584 -0.011 0.000 1.167 119 A CA 2.417 54.448 52.037 -0.010 0.000 0.649 119 A CB -1.016 17.981 19.000 -0.005 0.000 0.809 119 A HN 0.698 nan 8.150 nan 0.000 0.457 120 S N -0.804 114.892 115.700 -0.008 0.000 2.507 120 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 120 S C 1.471 176.063 174.600 -0.014 0.000 0.988 120 S CA 1.144 59.342 58.200 -0.003 0.000 0.944 120 S CB -0.133 63.072 63.200 0.008 0.000 0.762 120 S HN 0.481 nan 8.310 nan 0.000 0.526 121 K N 1.204 121.584 120.400 -0.032 0.000 2.418 121 K HA 0.205 4.525 4.320 -0.000 0.000 0.195 121 K C 0.473 177.039 176.600 -0.057 0.000 1.035 121 K CA 0.258 56.510 56.287 -0.060 0.000 1.003 121 K CB -0.212 32.238 32.500 -0.084 0.000 0.793 121 K HN 0.627 nan 8.250 nan 0.000 0.494 122 Q N 1.399 121.175 119.800 -0.039 0.000 2.296 122 Q HA 0.221 4.561 4.340 -0.000 0.000 0.262 122 Q C -0.095 175.887 176.000 -0.031 0.000 0.981 122 Q CA -0.328 55.452 55.803 -0.038 0.000 0.905 122 Q CB 1.204 29.925 28.738 -0.027 0.000 1.186 122 Q HN -0.025 nan 8.270 nan 0.000 0.399 123 V N -0.841 119.049 119.914 -0.041 0.000 3.130 123 V HA 0.371 4.490 4.120 -0.000 0.000 0.310 123 V C -0.305 175.757 176.094 -0.053 0.000 1.158 123 V CA -0.804 61.475 62.300 -0.035 0.000 1.029 123 V CB 2.263 34.070 31.823 -0.027 0.000 1.057 123 V HN 0.618 nan 8.190 nan 0.000 0.436 124 D N 0.961 121.333 120.400 -0.047 0.000 2.201 124 D HA 0.276 4.916 4.640 -0.000 0.000 0.209 124 D C 0.487 176.732 176.300 -0.092 0.000 0.961 124 D CA 1.607 55.567 54.000 -0.067 0.000 0.861 124 D CB 0.529 41.305 40.800 -0.040 0.000 0.997 124 D HN 0.582 nan 8.370 nan 0.000 0.486 125 I N 1.870 122.404 120.570 -0.060 0.000 2.418 125 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 125 I C -0.095 176.000 176.117 -0.037 0.000 1.008 125 I CA -0.656 60.611 61.300 -0.056 0.000 1.104 125 I CB 2.372 40.353 38.000 -0.030 0.000 1.264 125 I HN -0.282 nan 8.210 nan 0.000 0.438 126 L N 5.509 126.707 121.223 -0.042 0.000 2.461 126 L HA 0.387 4.727 4.340 -0.000 0.000 0.272 126 L C 1.252 178.127 176.870 0.008 0.000 1.197 126 L CA 0.573 55.403 54.840 -0.016 0.000 0.836 126 L CB 0.494 42.541 42.059 -0.019 0.000 1.105 126 L HN 1.024 nan 8.230 nan 0.000 0.477 127 G N 1.304 110.124 108.800 0.033 0.000 2.901 127 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.194 127 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.194 127 G C 0.897 175.820 174.900 0.038 0.000 1.020 127 G CA 0.195 45.316 45.100 0.035 0.000 0.787 127 G HN 0.584 nan 8.290 nan 0.000 0.477 128 K N 0.440 120.871 120.400 0.051 0.000 2.032 128 K HA 0.103 4.423 4.320 -0.000 0.000 0.209 128 K C 0.820 177.446 176.600 0.043 0.000 1.048 128 K CA 0.811 57.127 56.287 0.047 0.000 0.927 128 K CB -0.407 32.127 32.500 0.057 0.000 0.712 128 K HN 0.300 nan 8.250 nan 0.000 0.441 129 F N 2.195 122.114 119.950 -0.050 0.000 2.467 129 F HA 0.264 4.791 4.527 -0.000 0.000 0.362 129 F C -2.145 173.583 175.800 -0.120 0.000 1.090 129 F CA -2.976 54.981 58.000 -0.071 0.000 1.202 129 F CB 0.377 39.346 39.000 -0.052 0.000 1.113 129 F HN 0.028 nan 8.300 nan 0.000 0.541 130 P HA -0.064 nan 4.420 nan 0.000 0.262 130 P C -0.872 176.383 177.300 -0.076 0.000 1.182 130 P CA -0.041 62.787 63.100 -0.453 0.000 0.761 130 P CB 0.430 31.572 31.700 -0.930 0.000 0.795 131 L N 7.364 128.574 121.223 -0.022 0.000 2.369 131 L HA 0.363 4.702 4.340 -0.000 0.000 0.279 131 L C -2.445 174.466 176.870 0.068 0.000 1.108 131 L CA -2.102 52.781 54.840 0.072 0.000 0.852 131 L CB 0.023 42.116 42.059 0.056 0.000 1.169 131 L HN 0.241 nan 8.230 nan 0.000 0.452 132 P HA 0.228 nan 4.420 nan 0.000 0.280 132 P C -1.337 176.020 177.300 0.096 0.000 1.244 132 P CA -0.152 63.013 63.100 0.107 0.000 0.784 132 P CB 1.185 32.969 31.700 0.140 0.000 0.913 133 V N 3.127 123.090 119.914 0.082 0.000 2.482 133 V HA 0.262 4.382 4.120 -0.000 0.000 0.295 133 V C 0.100 176.236 176.094 0.069 0.000 1.026 133 V CA -0.657 61.685 62.300 0.069 0.000 0.856 133 V CB 1.509 33.365 31.823 0.054 0.000 1.001 133 V HN 0.487 nan 8.190 nan 0.000 0.424 134 E N 3.727 123.966 120.200 0.064 0.000 2.229 134 E HA 0.601 4.951 4.350 -0.000 0.000 0.283 134 E C -1.293 175.334 176.600 0.044 0.000 1.030 134 E CA -0.245 56.192 56.400 0.061 0.000 0.836 134 E CB 1.487 31.222 29.700 0.059 0.000 1.068 134 E HN 0.510 nan 8.360 nan 0.000 0.401 135 V N 5.431 125.371 119.914 0.044 0.000 2.876 135 V HA 0.319 4.439 4.120 -0.000 0.000 0.312 135 V C 0.069 176.176 176.094 0.021 0.000 1.085 135 V CA -0.909 61.406 62.300 0.025 0.000 0.945 135 V CB 1.919 33.749 31.823 0.012 0.000 1.017 135 V HN 0.695 nan 8.190 nan 0.000 0.428 136 I N 4.898 125.474 120.570 0.010 0.000 2.598 136 I HA 0.126 4.296 4.170 -0.000 0.000 0.284 136 I C -1.842 174.275 176.117 -0.001 0.000 1.140 136 I CA -1.005 60.300 61.300 0.008 0.000 1.420 136 I CB 0.564 38.566 38.000 0.002 0.000 1.387 136 I HN 0.463 nan 8.210 nan 0.000 0.553 140 R N 1.013 121.464 120.500 -0.081 0.000 2.115 140 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 140 R C 1.912 178.145 176.300 -0.112 0.000 1.133 140 R CA 2.641 58.664 56.100 -0.127 0.000 0.935 140 R CB -0.281 29.869 30.300 -0.250 0.000 0.853 140 R HN 0.410 nan 8.270 nan 0.000 0.433 141 S N 0.114 115.751 115.700 -0.105 0.000 2.368 141 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 141 S C 1.954 176.525 174.600 -0.048 0.000 1.030 141 S CA 1.083 59.237 58.200 -0.077 0.000 0.999 141 S CB -0.228 62.933 63.200 -0.065 0.000 0.844 141 S HN 0.596 nan 8.310 nan 0.000 0.459 142 A N 1.166 123.961 122.820 -0.040 0.000 1.877 142 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 142 A C 2.340 179.911 177.584 -0.021 0.000 1.186 142 A CA 1.549 53.570 52.037 -0.026 0.000 0.620 142 A CB -0.910 18.076 19.000 -0.022 0.000 0.822 142 A HN 0.345 nan 8.150 nan 0.000 0.443 143 V N -0.108 119.791 119.914 -0.024 0.000 2.358 143 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 143 V C 3.041 179.129 176.094 -0.010 0.000 1.047 143 V CA 1.815 64.106 62.300 -0.014 0.000 1.035 143 V CB -1.248 30.568 31.823 -0.012 0.000 0.658 143 V HN 0.616 nan 8.190 nan 0.000 0.452 144 A N 0.037 122.846 122.820 -0.019 0.000 1.908 144 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 144 A C 2.388 179.970 177.584 -0.004 0.000 1.181 144 A CA 1.855 53.886 52.037 -0.010 0.000 0.627 144 A CB -0.506 18.480 19.000 -0.025 0.000 0.818 144 A HN 0.501 nan 8.150 nan 0.000 0.445 145 R N -1.281 119.213 120.500 -0.010 0.000 2.096 145 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 145 R C 2.444 178.744 176.300 -0.001 0.000 1.127 145 R CA 1.604 57.700 56.100 -0.006 0.000 0.968 145 R CB -0.213 30.082 30.300 -0.009 0.000 0.861 145 R HN 0.620 nan 8.270 nan 0.000 0.440 146 Q N 1.020 120.819 119.800 -0.001 0.000 2.123 146 Q HA -0.024 4.316 4.340 -0.000 0.000 0.199 146 Q C 1.888 177.893 176.000 0.007 0.000 0.966 146 Q CA 1.273 57.077 55.803 0.002 0.000 0.845 146 Q CB -0.085 28.653 28.738 0.000 0.000 0.907 146 Q HN 0.319 nan 8.270 nan 0.000 0.439 147 L N -0.840 120.389 121.223 0.010 0.000 2.141 147 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 147 L C 2.147 179.028 176.870 0.019 0.000 1.094 147 L CA 0.600 55.450 54.840 0.017 0.000 0.763 147 L CB -0.356 41.717 42.059 0.024 0.000 0.908 147 L HN 0.098 nan 8.230 nan 0.000 0.437 148 V N -0.083 119.840 119.914 0.015 0.000 2.358 148 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 148 V C 2.393 178.494 176.094 0.012 0.000 1.047 148 V CA 1.637 63.946 62.300 0.015 0.000 1.035 148 V CB -0.443 31.386 31.823 0.010 0.000 0.658 148 V HN 0.419 nan 8.190 nan 0.000 0.452 149 K N -0.140 120.265 120.400 0.009 0.000 2.209 149 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 149 K C 1.791 178.397 176.600 0.009 0.000 1.048 149 K CA 1.059 57.350 56.287 0.007 0.000 0.940 149 K CB -0.179 32.324 32.500 0.005 0.000 0.729 149 K HN 0.382 nan 8.250 nan 0.000 0.451 150 L N -0.226 121.004 121.223 0.011 0.000 2.599 150 L HA 0.056 4.396 4.340 -0.000 0.000 0.230 150 L C 1.015 177.894 176.870 0.015 0.000 1.141 150 L CA 0.369 55.216 54.840 0.013 0.000 0.877 150 L CB 0.034 42.101 42.059 0.014 0.000 1.009 150 L HN 0.456 nan 8.230 nan 0.000 0.447 151 G N -0.454 108.356 108.800 0.016 0.000 2.159 151 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.227 151 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.227 151 G C 0.363 175.278 174.900 0.025 0.000 0.986 151 G CA -0.262 44.849 45.100 0.018 0.000 0.651 151 G HN 0.505 nan 8.290 nan 0.000 0.523 152 G N -0.946 107.871 108.800 0.029 0.000 2.552 152 G HA2 0.667 4.627 3.960 -0.000 0.000 0.324 152 G HA3 0.667 4.627 3.960 -0.000 0.000 0.324 152 G C -0.307 174.622 174.900 0.048 0.000 1.217 152 G CA -0.550 44.575 45.100 0.042 0.000 0.989 152 G HN 0.558 nan 8.290 nan 0.000 0.490 153 R N 1.338 121.882 120.500 0.073 0.000 2.335 153 R HA 0.346 4.686 4.340 -0.000 0.000 0.302 153 R C -2.493 173.872 176.300 0.108 0.000 1.147 153 R CA -1.663 54.477 56.100 0.067 0.000 1.111 153 R CB 1.561 31.890 30.300 0.049 0.000 1.122 153 R HN 0.316 nan 8.270 nan 0.000 0.557 154 P HA 0.096 nan 4.420 nan 0.000 0.276 154 P C -1.064 176.301 177.300 0.108 0.000 1.230 154 P CA -0.132 63.029 63.100 0.102 0.000 0.776 154 P CB 1.495 33.232 31.700 0.062 0.000 0.888 155 E N 2.650 122.944 120.200 0.157 0.000 2.220 155 E HA 0.200 4.550 4.350 -0.000 0.000 0.256 155 E C -1.388 175.330 176.600 0.195 0.000 0.881 155 E CA -0.971 55.514 56.400 0.142 0.000 0.766 155 E CB 0.234 30.004 29.700 0.116 0.000 1.187 155 E HN 0.234 nan 8.360 nan 0.000 0.419 156 Y N 4.016 124.336 120.300 0.032 0.000 2.729 156 Y HA 0.063 4.613 4.550 -0.000 0.000 0.331 156 Y C 0.146 176.063 175.900 0.029 0.000 1.208 156 Y CA 0.067 58.184 58.100 0.028 0.000 1.521 156 Y CB 0.399 38.869 38.460 0.017 0.000 1.233 156 Y HN 0.515 nan 8.280 nan 0.000 0.539 157 R N 6.523 127.061 120.500 0.064 0.000 2.441 157 R HA 0.070 4.410 4.340 -0.000 0.000 0.300 157 R C -0.274 175.825 176.300 -0.336 0.000 1.284 157 R CA -0.462 55.586 56.100 -0.086 0.000 1.069 157 R CB -0.011 30.291 30.300 0.004 0.000 1.087 157 R HN 0.675 nan 8.270 nan 0.000 0.519 158 Q N 1.639 121.210 119.800 -0.382 0.000 2.315 158 Q HA 0.020 4.359 4.340 -0.000 0.000 0.289 158 Q C 1.112 176.964 176.000 -0.246 0.000 1.044 158 Q CA 1.213 56.760 55.803 -0.426 0.000 0.920 158 Q CB 0.915 29.499 28.738 -0.257 0.000 1.214 158 Q HN 0.932 nan 8.270 nan 0.000 0.392 159 G N 1.276 109.941 108.800 -0.225 0.000 2.175 159 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.265 159 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.265 159 G C 0.000 174.855 174.900 -0.075 0.000 0.979 159 G CA 0.366 45.398 45.100 -0.114 0.000 0.663 159 G HN 0.423 nan 8.290 nan 0.000 0.533 160 V N -0.362 119.501 119.914 -0.085 0.000 2.680 160 V HA 0.832 4.952 4.120 -0.000 0.000 0.309 160 V C 0.002 176.098 176.094 0.002 0.000 1.052 160 V CA -0.451 61.831 62.300 -0.030 0.000 0.908 160 V CB 2.010 33.822 31.823 -0.018 0.000 1.001 160 V HN 0.647 nan 8.190 nan 0.000 0.431 161 V N 3.727 123.654 119.914 0.021 0.000 2.876 161 V HA 0.749 4.869 4.120 -0.000 0.000 0.312 161 V C 0.229 176.347 176.094 0.040 0.000 1.085 161 V CA 0.039 62.364 62.300 0.041 0.000 0.945 161 V CB 2.795 34.640 31.823 0.038 0.000 1.017 161 V HN 1.110 nan 8.190 nan 0.000 0.428 162 T N 1.330 115.913 114.554 0.048 0.000 2.824 162 T HA 0.246 4.596 4.350 -0.000 0.000 0.277 162 T C 1.025 175.747 174.700 0.037 0.000 0.975 162 T CA 0.265 62.392 62.100 0.045 0.000 0.966 162 T CB 0.875 69.774 68.868 0.052 0.000 1.054 162 T HN 0.856 nan 8.240 nan 0.000 0.533 163 D N 0.383 120.804 120.400 0.035 0.000 2.265 163 D HA -0.162 4.478 4.640 -0.000 0.000 0.208 163 D C 0.983 177.298 176.300 0.026 0.000 0.977 163 D CA 1.064 55.081 54.000 0.029 0.000 0.871 163 D CB -0.590 40.227 40.800 0.029 0.000 0.925 163 D HN 0.632 nan 8.370 nan 0.000 0.485 164 N N -0.504 118.213 118.700 0.029 0.000 2.268 164 N HA 0.295 5.035 4.740 -0.000 0.000 0.204 164 N C 0.900 176.426 175.510 0.026 0.000 1.124 164 N CA 0.504 53.569 53.050 0.025 0.000 0.838 164 N CB 0.859 39.361 38.487 0.024 0.000 0.994 164 N HN 0.312 nan 8.380 nan 0.000 0.489 165 G N 0.056 108.874 108.800 0.030 0.000 2.153 165 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 165 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 165 G C -0.212 174.713 174.900 0.040 0.000 0.994 165 G CA -0.160 44.960 45.100 0.032 0.000 0.698 165 G HN 0.303 nan 8.290 nan 0.000 0.521 166 N N -0.774 117.953 118.700 0.045 0.000 2.502 166 N HA 0.705 5.445 4.740 -0.000 0.000 0.280 166 N C 0.552 176.110 175.510 0.079 0.000 1.223 166 N CA 0.204 53.286 53.050 0.054 0.000 0.966 166 N CB 1.931 40.446 38.487 0.046 0.000 1.203 166 N HN 0.704 nan 8.380 nan 0.000 0.565 167 V N -2.099 117.876 119.914 0.101 0.000 3.093 167 V HA 0.687 4.807 4.120 -0.000 0.000 0.320 167 V C -0.056 176.127 176.094 0.147 0.000 1.093 167 V CA -0.801 61.599 62.300 0.167 0.000 1.016 167 V CB 1.303 33.303 31.823 0.296 0.000 1.096 167 V HN 0.456 nan 8.190 nan 0.000 0.452 168 I N 1.754 122.434 120.570 0.182 0.000 2.509 168 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 168 I C -0.868 175.362 176.117 0.188 0.000 1.020 168 I CA -0.551 60.837 61.300 0.146 0.000 1.088 168 I CB 2.026 40.092 38.000 0.110 0.000 1.267 168 I HN 0.446 nan 8.210 nan 0.000 0.430 169 L N 5.376 126.681 121.223 0.137 0.000 2.298 169 L HA 0.417 4.757 4.340 -0.000 0.000 0.284 169 L C -0.906 176.027 176.870 0.105 0.000 1.013 169 L CA -0.653 54.268 54.840 0.134 0.000 0.824 169 L CB 1.293 43.404 42.059 0.087 0.000 1.221 169 L HN 0.477 nan 8.230 nan 0.000 0.418 170 D N 3.454 123.921 120.400 0.112 0.000 2.280 170 D HA 0.224 4.864 4.640 -0.000 0.000 0.243 170 D C -0.343 176.000 176.300 0.072 0.000 1.129 170 D CA -0.164 53.866 54.000 0.051 0.000 0.848 170 D CB 2.687 43.495 40.800 0.014 0.000 1.107 170 D HN 0.068 nan 8.370 nan 0.000 0.471 171 V N 4.001 123.921 119.914 0.010 0.000 2.385 171 V HA 0.139 4.259 4.120 -0.000 0.000 0.269 171 V C 0.065 176.140 176.094 -0.031 0.000 1.043 171 V CA -0.490 61.839 62.300 0.048 0.000 0.906 171 V CB 0.453 32.301 31.823 0.042 0.000 0.995 171 V HN 0.446 nan 8.190 nan 0.000 0.467 172 H N 2.256 121.325 119.070 -0.002 0.000 2.508 172 H HA 0.769 5.325 4.556 -0.000 0.000 0.344 172 H C 0.756 176.083 175.328 -0.002 0.000 1.192 172 H CA 0.827 56.867 56.048 -0.013 0.000 1.290 172 H CB 1.368 31.115 29.762 -0.025 0.000 1.571 172 H HN 1.064 nan 8.280 nan 0.000 0.555 176 I N 4.637 125.211 120.570 0.006 0.000 2.278 176 I HA 0.047 4.217 4.170 -0.000 0.000 0.300 176 I C 1.515 177.630 176.117 -0.002 0.000 1.174 176 I CA 0.108 61.411 61.300 0.006 0.000 1.347 176 I CB 0.024 38.030 38.000 0.009 0.000 1.473 176 I HN 0.506 nan 8.210 nan 0.000 0.595 177 L N 3.115 124.340 121.223 0.003 0.000 2.217 177 L HA -0.008 4.332 4.340 -0.000 0.000 0.211 177 L C 0.813 177.694 176.870 0.018 0.000 1.107 177 L CA 1.028 55.872 54.840 0.005 0.000 0.783 177 L CB -0.220 41.846 42.059 0.012 0.000 0.919 177 L HN 0.570 nan 8.230 nan 0.000 0.442 178 D N -0.792 119.621 120.400 0.021 0.000 2.412 178 D HA 0.199 4.838 4.640 -0.000 0.000 0.276 178 D C -1.846 174.469 176.300 0.026 0.000 1.196 178 D CA -1.849 52.170 54.000 0.031 0.000 0.905 178 D CB 1.312 42.127 40.800 0.026 0.000 1.081 178 D HN -0.156 nan 8.370 nan 0.000 0.502 179 P HA -0.090 nan 4.420 nan 0.000 0.216 179 P C 1.745 179.058 177.300 0.023 0.000 1.153 179 P CA 0.829 63.942 63.100 0.023 0.000 0.858 179 P CB 0.524 32.237 31.700 0.021 0.000 0.789 180 I N -1.327 119.258 120.570 0.025 0.000 2.179 180 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 180 I C 1.526 177.648 176.117 0.009 0.000 1.088 180 I CA 0.399 61.707 61.300 0.014 0.000 1.357 180 I CB -0.822 37.185 38.000 0.013 0.000 1.051 180 I HN -0.069 nan 8.210 nan 0.000 0.409 184 N N 1.560 120.256 118.700 -0.006 0.000 2.120 184 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 184 N C 1.656 177.163 175.510 -0.005 0.000 1.024 184 N CA 1.661 54.706 53.050 -0.009 0.000 0.852 184 N CB -0.354 38.129 38.487 -0.007 0.000 1.003 184 N HN 0.312 nan 8.380 nan 0.000 0.424 185 A N 1.036 123.856 122.820 0.000 0.000 1.933 185 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 185 A C 2.281 179.866 177.584 0.002 0.000 1.175 185 A CA 0.954 52.992 52.037 0.002 0.000 0.628 185 A CB -0.562 18.441 19.000 0.005 0.000 0.814 185 A HN 0.226 nan 8.150 nan 0.000 0.444 186 I N -0.460 120.113 120.570 0.004 0.000 2.406 186 I HA -0.145 4.025 4.170 -0.000 0.000 0.249 186 I C 1.744 177.862 176.117 0.001 0.000 1.122 186 I CA 0.664 61.968 61.300 0.006 0.000 1.431 186 I CB -0.368 37.640 38.000 0.014 0.000 1.087 186 I HN 0.229 nan 8.210 nan 0.000 0.424 187 N N 1.269 119.965 118.700 -0.006 0.000 2.453 187 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 187 N C 1.675 177.178 175.510 -0.010 0.000 1.041 187 N CA 1.144 54.187 53.050 -0.012 0.000 0.900 187 N CB -0.019 38.455 38.487 -0.022 0.000 0.961 187 N HN 0.331 nan 8.380 nan 0.000 0.443 188 A N 0.201 123.017 122.820 -0.007 0.000 2.169 188 A HA 0.128 4.448 4.320 -0.000 0.000 0.212 188 A C 0.939 178.520 177.584 -0.005 0.000 1.153 188 A CA -0.057 51.976 52.037 -0.007 0.000 0.756 188 A CB -0.111 18.886 19.000 -0.005 0.000 0.813 188 A HN 0.152 nan 8.150 nan 0.000 0.471 189 I N 1.563 122.131 120.570 -0.003 0.000 2.452 189 I HA 0.157 4.327 4.170 -0.000 0.000 0.287 189 I C -2.412 173.703 176.117 -0.004 0.000 1.079 189 I CA -1.905 59.393 61.300 -0.003 0.000 1.387 189 I CB 0.902 38.902 38.000 -0.001 0.000 1.404 189 I HN -0.000 nan 8.210 nan 0.000 0.522 190 P HA 0.100 nan 4.420 nan 0.000 0.267 190 P C 0.825 178.121 177.300 -0.006 0.000 1.205 190 P CA 0.578 63.675 63.100 -0.006 0.000 0.765 190 P CB 0.811 32.508 31.700 -0.006 0.000 0.828 191 G N 1.412 110.209 108.800 -0.005 0.000 2.278 191 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.210 191 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.210 191 G C 0.021 174.921 174.900 -0.001 0.000 1.000 191 G CA -0.362 44.735 45.100 -0.005 0.000 0.635 191 G HN 0.516 nan 8.290 nan 0.000 0.495 192 V N 1.768 121.682 119.914 0.000 0.000 2.530 192 V HA 0.407 4.527 4.120 -0.000 0.000 0.282 192 V C 1.631 177.727 176.094 0.003 0.000 1.048 192 V CA 0.404 62.707 62.300 0.005 0.000 0.997 192 V CB 1.564 33.390 31.823 0.005 0.000 0.987 192 V HN 0.175 nan 8.190 nan 0.000 0.477 193 V N 3.701 123.620 119.914 0.009 0.000 2.521 193 V HA 0.141 4.261 4.120 -0.000 0.000 0.239 193 V C 0.751 176.845 176.094 0.001 0.000 1.053 193 V CA 1.177 63.481 62.300 0.006 0.000 1.073 193 V CB 0.456 32.288 31.823 0.015 0.000 0.746 193 V HN 0.923 nan 8.190 nan 0.000 0.476 194 T N -0.243 114.318 114.554 0.012 0.000 2.956 194 T HA 0.531 4.881 4.350 -0.000 0.000 0.312 194 T C -1.413 173.304 174.700 0.027 0.000 1.151 194 T CA -0.204 61.900 62.100 0.006 0.000 1.024 194 T CB 2.641 71.519 68.868 0.016 0.000 1.140 194 T HN 0.012 nan 8.240 nan 0.000 0.473 195 V N 1.903 121.827 119.914 0.018 0.000 2.513 195 V HA 0.743 4.863 4.120 -0.000 0.000 0.299 195 V C 1.011 177.159 176.094 0.091 0.000 1.035 195 V CA -0.228 62.100 62.300 0.047 0.000 0.889 195 V CB 1.556 33.397 31.823 0.029 0.000 0.988 195 V HN 1.097 nan 8.190 nan 0.000 0.440 196 G N 6.336 115.223 108.800 0.145 0.000 3.229 196 G HA2 0.117 4.077 3.960 -0.000 0.000 0.214 196 G HA3 0.117 4.077 3.960 -0.000 0.000 0.214 196 G C 0.178 175.250 174.900 0.285 0.000 1.256 196 G CA -0.007 45.241 45.100 0.246 0.000 1.042 196 G HN 0.562 nan 8.290 nan 0.000 0.497 197 L N 0.590 121.945 121.223 0.220 0.000 2.280 197 L HA 0.420 4.760 4.340 -0.000 0.000 0.287 197 L C -0.741 176.271 176.870 0.236 0.000 1.023 197 L CA -0.921 54.036 54.840 0.195 0.000 0.819 197 L CB 1.329 43.439 42.059 0.085 0.000 1.212 197 L HN -0.019 nan 8.230 nan 0.000 0.420 198 F N 2.998 122.918 119.950 -0.050 0.000 2.359 198 F HA 0.365 4.892 4.527 -0.000 0.000 0.355 198 F C 0.784 176.527 175.800 -0.095 0.000 1.132 198 F CA -0.361 57.591 58.000 -0.079 0.000 1.246 198 F CB 0.942 39.859 39.000 -0.138 0.000 1.569 198 F HN 0.510 nan 8.300 nan 0.000 0.561 199 A N 1.782 124.632 122.820 0.051 0.000 1.988 199 A HA 0.069 4.389 4.320 -0.000 0.000 0.201 199 A C 1.804 179.388 177.584 -0.000 0.000 1.410 199 A CA 0.270 52.322 52.037 0.024 0.000 0.832 199 A CB -0.194 18.821 19.000 0.024 0.000 0.981 199 A HN 0.514 nan 8.150 nan 0.000 0.492 200 N N -0.752 117.935 118.700 -0.022 0.000 2.244 200 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 200 N C 0.873 176.367 175.510 -0.028 0.000 1.016 200 N CA 0.730 53.764 53.050 -0.027 0.000 0.866 200 N CB 0.143 38.605 38.487 -0.041 0.000 0.980 200 N HN 0.096 nan 8.380 nan 0.000 0.430 201 R N 0.803 121.280 120.500 -0.039 0.000 2.472 201 R HA 0.324 4.664 4.340 -0.000 0.000 0.294 201 R C -0.627 175.660 176.300 -0.022 0.000 1.243 201 R CA -0.222 55.864 56.100 -0.023 0.000 1.023 201 R CB 0.572 30.857 30.300 -0.027 0.000 1.157 201 R HN 0.116 nan 8.270 nan 0.000 0.530 202 G N 1.403 110.169 108.800 -0.057 0.000 2.736 202 G HA2 0.601 4.561 3.960 -0.000 0.000 0.229 202 G HA3 0.601 4.561 3.960 -0.000 0.000 0.229 202 G C -0.900 173.809 174.900 -0.318 0.000 1.380 202 G CA -0.301 44.703 45.100 -0.159 0.000 1.040 202 G HN 0.597 nan 8.290 nan 0.000 0.568 203 A N -0.863 121.735 122.820 -0.370 0.000 2.340 203 A HA 0.506 4.826 4.320 -0.000 0.000 0.268 203 A C 0.528 178.076 177.584 -0.060 0.000 1.100 203 A CA -0.233 51.630 52.037 -0.289 0.000 0.803 203 A CB 0.526 19.389 19.000 -0.229 0.000 1.043 203 A HN 0.507 nan 8.150 nan 0.000 0.488 204 D N 0.114 120.538 120.400 0.039 0.000 2.338 204 D HA 0.164 4.804 4.640 -0.000 0.000 0.208 204 D C -0.170 176.133 176.300 0.005 0.000 0.997 204 D CA 1.140 55.159 54.000 0.031 0.000 0.880 204 D CB 0.655 41.491 40.800 0.061 0.000 0.980 204 D HN 0.236 nan 8.370 nan 0.000 0.509 205 V N 0.546 120.450 119.914 -0.017 0.000 2.888 205 V HA 0.655 4.775 4.120 -0.000 0.000 0.309 205 V C -0.974 175.081 176.094 -0.066 0.000 1.114 205 V CA -1.032 61.226 62.300 -0.070 0.000 0.940 205 V CB 2.164 33.855 31.823 -0.219 0.000 1.021 205 V HN 0.076 nan 8.190 nan 0.000 0.426 206 A N 5.087 127.876 122.820 -0.050 0.000 2.343 206 A HA 0.889 5.209 4.320 -0.000 0.000 0.308 206 A C -1.171 176.393 177.584 -0.034 0.000 1.092 206 A CA -0.458 51.553 52.037 -0.043 0.000 0.751 206 A CB 1.019 20.000 19.000 -0.033 0.000 1.203 206 A HN 0.780 nan 8.150 nan 0.000 0.452 207 L N 3.782 124.979 121.223 -0.043 0.000 2.276 207 L HA 0.490 4.830 4.340 -0.000 0.000 0.286 207 L C -0.863 176.000 176.870 -0.011 0.000 1.024 207 L CA -0.206 54.627 54.840 -0.012 0.000 0.826 207 L CB 1.105 43.159 42.059 -0.009 0.000 1.211 207 L HN 0.590 nan 8.230 nan 0.000 0.422 208 I N 2.602 123.172 120.570 -0.001 0.000 2.339 208 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 208 I C 0.837 176.955 176.117 0.002 0.000 0.994 208 I CA -0.369 60.928 61.300 -0.005 0.000 1.191 208 I CB 1.728 39.724 38.000 -0.007 0.000 1.343 208 I HN 0.585 nan 8.210 nan 0.000 0.458 209 G N 4.122 112.921 108.800 -0.001 0.000 2.351 209 G HA2 0.494 4.454 3.960 -0.000 0.000 0.287 209 G HA3 0.494 4.454 3.960 -0.000 0.000 0.287 209 G C -0.048 174.850 174.900 -0.004 0.000 1.159 209 G CA -0.105 44.995 45.100 -0.001 0.000 0.929 209 G HN 0.630 nan 8.290 nan 0.000 0.435 210 T N 0.333 114.886 114.554 -0.002 0.000 2.887 210 T HA 0.590 4.940 4.350 -0.000 0.000 0.292 210 T C -2.095 172.603 174.700 -0.004 0.000 1.087 210 T CA -1.698 60.400 62.100 -0.003 0.000 1.009 210 T CB 2.516 71.383 68.868 -0.000 0.000 1.203 210 T HN 0.046 nan 8.240 nan 0.000 0.518 211 P HA 0.070 nan 4.420 nan 0.000 0.225 211 P C 0.470 177.767 177.300 -0.005 0.000 1.148 211 P CA 0.775 63.871 63.100 -0.006 0.000 0.779 211 P CB 0.081 31.778 31.700 -0.005 0.000 0.780 212 D N -1.028 119.370 120.400 -0.003 0.000 2.368 212 D HA 0.269 4.909 4.640 -0.000 0.000 0.218 212 D C 1.156 177.457 176.300 0.001 0.000 1.112 212 D CA 0.504 54.503 54.000 -0.001 0.000 0.834 212 D CB 0.518 41.318 40.800 0.001 0.000 0.953 212 D HN 0.097 nan 8.370 nan 0.000 0.505 213 G N -0.110 108.690 108.800 0.000 0.000 2.462 213 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.685 213 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.685 213 G C -0.758 174.148 174.900 0.010 0.000 1.295 213 G CA -0.903 44.200 45.100 0.004 0.000 0.941 213 G HN 0.015 nan 8.290 nan 0.000 0.554 214 V N 1.914 121.839 119.914 0.019 0.000 2.488 214 V HA 0.424 4.544 4.120 -0.000 0.000 0.277 214 V C 0.201 176.313 176.094 0.029 0.000 1.046 214 V CA -0.325 61.991 62.300 0.027 0.000 0.986 214 V CB 1.364 33.214 31.823 0.045 0.000 0.989 214 V HN 0.582 nan 8.190 nan 0.000 0.475 215 K N 3.160 123.574 120.400 0.024 0.000 2.183 215 K HA 0.463 4.783 4.320 -0.000 0.000 0.274 215 K C -0.129 176.490 176.600 0.031 0.000 1.009 215 K CA -0.309 55.993 56.287 0.024 0.000 0.888 215 K CB 1.595 34.103 32.500 0.015 0.000 1.078 215 K HN 0.614 nan 8.250 nan 0.000 0.459 216 T N 3.837 118.417 114.554 0.043 0.000 2.749 216 T HA 0.433 4.783 4.350 -0.000 0.000 0.287 216 T C 0.173 174.898 174.700 0.041 0.000 0.970 216 T CA -0.578 61.555 62.100 0.056 0.000 0.980 216 T CB 0.491 69.416 68.868 0.096 0.000 0.924 216 T HN 0.203 nan 8.240 nan 0.000 0.456 217 I N 4.304 124.890 120.570 0.027 0.000 2.362 217 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 217 I C -0.027 176.101 176.117 0.019 0.000 0.994 217 I CA -0.898 60.413 61.300 0.019 0.000 1.158 217 I CB 1.339 39.343 38.000 0.007 0.000 1.315 217 I HN 0.307 nan 8.210 nan 0.000 0.451 218 V N 6.268 126.198 119.914 0.027 0.000 2.630 218 V HA 0.383 4.503 4.120 -0.000 0.000 0.305 218 V C 0.591 176.696 176.094 0.019 0.000 1.046 218 V CA -0.956 61.361 62.300 0.028 0.000 0.934 218 V CB 2.261 34.111 31.823 0.044 0.000 1.003 218 V HN 0.717 nan 8.190 nan 0.000 0.451 219 K N 0.000 120.409 120.400 0.015 0.000 2.780 219 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 219 K CA 0.000 56.293 56.287 0.009 0.000 0.838 219 K CB 0.000 32.505 32.500 0.008 0.000 1.064 219 K HN 0.000 nan 8.250 nan 0.000 0.543