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 2qbi_1_6 DATA FIRST_RESID 1 DATA SEQUENCE MTLKELYAET RSHMQKSLEV LEHNLAGLRT GRANPALLLH LKVEYYGAHV DATA SEQUENCE PLNQIATVTA PDPRTLVVQS WDQNALKAIE KAIRDSDLGL NPSNKGDALY DATA SEQUENCE INIPPLTEER RKDLVRAVRQ YAEEGRVAIR NIRREALDKL KKLAKELHLS DATA SEQUENCE EDETKRAEAE IQKITDEFIA KADQLAEKKE QEILG 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 0.000 176.252 176.300 -0.080 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 T N -1.743 112.749 114.554 -0.105 0.000 2.907 2 T HA 0.743 5.093 4.350 0.000 0.000 0.290 2 T C 0.606 175.166 174.700 -0.233 0.000 1.066 2 T CA -0.918 61.102 62.100 -0.133 0.000 1.012 2 T CB 1.621 70.428 68.868 -0.102 0.000 1.184 2 T HN 0.337 nan 8.240 nan 0.000 0.522 3 L N 0.930 121.975 121.223 -0.297 0.000 2.013 3 L HA 0.034 4.374 4.340 0.000 0.000 0.212 3 L C 2.802 179.063 176.870 -1.016 0.000 1.073 3 L CA 1.977 56.456 54.840 -0.601 0.000 0.753 3 L CB -0.956 40.830 42.059 -0.455 0.000 0.890 3 L HN 0.862 nan 8.230 nan 0.000 0.432 4 K N -0.186 119.913 120.400 -0.501 0.000 2.026 4 K HA -0.209 4.111 4.320 0.000 0.000 0.208 4 K C 2.005 178.539 176.600 -0.110 0.000 1.048 4 K CA 1.689 57.877 56.287 -0.165 0.000 0.929 4 K CB -0.054 32.454 32.500 0.013 0.000 0.713 4 K HN 0.398 nan 8.250 nan 0.000 0.439 5 E N 0.943 121.064 120.200 -0.132 0.000 2.058 5 E HA -0.238 4.112 4.350 0.000 0.000 0.194 5 E C 2.143 178.685 176.600 -0.097 0.000 0.997 5 E CA 1.311 57.662 56.400 -0.083 0.000 0.801 5 E CB -0.218 29.435 29.700 -0.078 0.000 0.746 5 E HN 0.322 nan 8.360 nan 0.000 0.450 6 L N 0.401 121.519 121.223 -0.174 0.000 2.012 6 L HA -0.250 4.090 4.340 0.000 0.000 0.210 6 L C 2.344 179.186 176.870 -0.047 0.000 1.073 6 L CA 1.451 56.204 54.840 -0.144 0.000 0.748 6 L CB -0.294 41.646 42.059 -0.200 0.000 0.891 6 L HN 0.177 nan 8.230 nan 0.000 0.431 7 Y N 0.181 120.449 120.300 -0.054 0.000 2.040 7 Y HA -0.327 4.223 4.550 -0.000 0.000 0.275 7 Y C 2.747 178.609 175.900 -0.063 0.000 1.171 7 Y CA 1.125 59.198 58.100 -0.046 0.000 1.123 7 Y CB -1.522 36.926 38.460 -0.020 0.000 0.963 7 Y HN 0.297 nan 8.280 nan 0.000 0.493 8 A N -0.158 122.732 122.820 0.116 0.000 1.978 8 A HA -0.265 4.055 4.320 0.000 0.000 0.220 8 A C 2.290 179.833 177.584 -0.069 0.000 1.170 8 A CA 1.855 53.912 52.037 0.033 0.000 0.636 8 A CB -0.816 18.198 19.000 0.023 0.000 0.810 8 A HN 0.617 nan 8.150 nan 0.000 0.448 9 E N -0.697 119.419 120.200 -0.140 0.000 2.047 9 E HA -0.166 4.184 4.350 0.000 0.000 0.191 9 E C 1.936 178.184 176.600 -0.588 0.000 0.987 9 E CA 1.695 57.868 56.400 -0.378 0.000 0.799 9 E CB -0.318 29.194 29.700 -0.313 0.000 0.752 9 E HN 0.469 nan 8.360 nan 0.000 0.449 10 T N 0.890 115.258 114.554 -0.309 0.000 2.684 10 T HA -0.188 4.162 4.350 0.000 0.000 0.267 10 T C 1.857 176.376 174.700 -0.302 0.000 1.036 10 T CA 1.465 63.413 62.100 -0.253 0.000 1.148 10 T CB -0.303 68.508 68.868 -0.094 0.000 0.863 10 T HN 0.193 nan 8.240 nan 0.000 0.436 11 R N 0.580 120.974 120.500 -0.176 0.000 2.091 11 R HA -0.120 4.220 4.340 0.000 0.000 0.238 11 R C 2.758 178.993 176.300 -0.108 0.000 1.136 11 R CA 1.831 57.879 56.100 -0.087 0.000 0.959 11 R CB -0.532 29.852 30.300 0.138 0.000 0.856 11 R HN 0.354 nan 8.270 nan 0.000 0.437 12 S N -0.177 115.461 115.700 -0.103 0.000 2.344 12 S HA -0.185 4.285 4.470 0.000 0.000 0.217 12 S C 1.844 176.459 174.600 0.024 0.000 1.033 12 S CA 1.405 59.591 58.200 -0.023 0.000 1.017 12 S CB -0.410 62.769 63.200 -0.034 0.000 0.941 12 S HN 0.520 nan 8.310 nan 0.000 0.430 13 H N 1.145 120.155 119.070 -0.099 0.000 2.321 13 H HA -0.083 4.473 4.556 0.000 0.000 0.295 13 H C 2.215 177.443 175.328 -0.166 0.000 1.102 13 H CA 1.916 57.898 56.048 -0.109 0.000 1.266 13 H CB -0.875 28.824 29.762 -0.104 0.000 1.363 13 H HN 0.440 nan 8.280 nan 0.000 0.492 14 M N -0.044 119.416 119.600 -0.233 0.000 2.213 14 M HA -0.186 4.294 4.480 0.000 0.000 0.263 14 M C 2.371 178.576 176.300 -0.160 0.000 1.062 14 M CA 1.521 56.542 55.300 -0.466 0.000 1.105 14 M CB -0.098 31.641 32.600 -1.436 0.000 1.385 14 M HN 0.189 nan 8.290 nan 0.000 0.417 15 Q N 0.919 120.725 119.800 0.009 0.000 2.079 15 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 15 Q C 1.670 177.749 176.000 0.133 0.000 0.974 15 Q CA 1.776 57.730 55.803 0.252 0.000 0.840 15 Q CB 0.105 28.983 28.738 0.233 0.000 0.898 15 Q HN 0.160 nan 8.270 nan 0.000 0.430 16 K N -0.010 120.436 120.400 0.077 0.000 2.026 16 K HA -0.071 4.249 4.320 0.000 0.000 0.208 16 K C 2.173 178.796 176.600 0.039 0.000 1.048 16 K CA 1.667 57.983 56.287 0.050 0.000 0.929 16 K CB -0.545 31.973 32.500 0.031 0.000 0.713 16 K HN 0.378 nan 8.250 nan 0.000 0.439 17 S N 1.093 116.811 115.700 0.030 0.000 2.368 17 S HA -0.156 4.314 4.470 0.000 0.000 0.225 17 S C 1.904 176.537 174.600 0.054 0.000 1.030 17 S CA 1.171 59.386 58.200 0.026 0.000 0.999 17 S CB -0.651 62.554 63.200 0.009 0.000 0.844 17 S HN 0.188 nan 8.310 nan 0.000 0.459 18 L N 2.195 123.478 121.223 0.099 0.000 2.046 18 L HA -0.051 4.289 4.340 0.000 0.000 0.208 18 L C 2.277 179.198 176.870 0.086 0.000 1.077 18 L CA 1.788 56.702 54.840 0.123 0.000 0.747 18 L CB -0.971 41.216 42.059 0.214 0.000 0.896 18 L HN 0.289 nan 8.230 nan 0.000 0.432 19 E N -1.086 119.164 120.200 0.083 0.000 2.118 19 E HA -0.204 4.146 4.350 0.000 0.000 0.195 19 E C 2.154 178.792 176.600 0.063 0.000 0.992 19 E CA 1.511 57.953 56.400 0.068 0.000 0.804 19 E CB -0.208 29.527 29.700 0.057 0.000 0.741 19 E HN 0.411 nan 8.360 nan 0.000 0.458 20 V N 1.235 121.177 119.914 0.047 0.000 2.490 20 V HA -0.238 3.882 4.120 0.000 0.000 0.250 20 V C 2.203 178.309 176.094 0.019 0.000 1.061 20 V CA 1.258 63.590 62.300 0.054 0.000 1.064 20 V CB -0.368 31.471 31.823 0.027 0.000 0.670 20 V HN 0.237 nan 8.190 nan 0.000 0.461 21 L N 0.879 122.103 121.223 0.002 0.000 1.994 21 L HA -0.201 4.139 4.340 0.000 0.000 0.208 21 L C 2.525 179.367 176.870 -0.047 0.000 1.071 21 L CA 2.120 56.935 54.840 -0.041 0.000 0.745 21 L CB -0.771 41.297 42.059 0.015 0.000 0.892 21 L HN 0.468 nan 8.230 nan 0.000 0.431 22 E N -1.531 118.682 120.200 0.022 0.000 2.118 22 E HA -0.318 4.032 4.350 0.000 0.000 0.195 22 E C 2.086 178.725 176.600 0.065 0.000 0.992 22 E CA 1.365 57.792 56.400 0.045 0.000 0.804 22 E CB -0.704 29.040 29.700 0.073 0.000 0.741 22 E HN 0.728 nan 8.360 nan 0.000 0.458 23 H N 1.676 120.724 119.070 -0.037 0.000 2.319 23 H HA -0.126 4.430 4.556 0.000 0.000 0.299 23 H C 1.467 176.707 175.328 -0.147 0.000 1.092 23 H CA 2.012 58.012 56.048 -0.081 0.000 1.302 23 H CB 0.077 29.750 29.762 -0.148 0.000 1.373 23 H HN 0.188 nan 8.280 nan 0.000 0.497 24 N N 0.442 118.861 118.700 -0.469 0.000 2.142 24 N HA -0.082 4.658 4.740 0.000 0.000 0.186 24 N C 2.296 177.574 175.510 -0.387 0.000 1.023 24 N CA 1.007 53.633 53.050 -0.707 0.000 0.852 24 N CB 0.029 37.795 38.487 -1.202 0.000 0.998 24 N HN 0.252 nan 8.380 nan 0.000 0.424 25 L N 0.847 121.950 121.223 -0.200 0.000 1.976 25 L HA -0.121 4.219 4.340 0.000 0.000 0.209 25 L C 2.592 179.469 176.870 0.011 0.000 1.071 25 L CA 1.216 56.044 54.840 -0.020 0.000 0.746 25 L CB -0.674 41.392 42.059 0.013 0.000 0.890 25 L HN 0.230 nan 8.230 nan 0.000 0.432 26 A N 0.295 123.127 122.820 0.021 0.000 2.019 26 A HA -0.116 4.204 4.320 0.000 0.000 0.219 26 A C 2.151 179.771 177.584 0.061 0.000 1.164 26 A CA 1.500 53.574 52.037 0.061 0.000 0.644 26 A CB -1.139 17.930 19.000 0.115 0.000 0.805 26 A HN 0.490 nan 8.150 nan 0.000 0.449 27 G N -1.072 107.730 108.800 0.003 0.000 2.990 27 G HA2 0.340 4.300 3.960 0.000 0.000 0.206 27 G HA3 0.340 4.300 3.960 0.000 0.000 0.206 27 G C 0.327 175.238 174.900 0.019 0.000 1.169 27 G CA 0.045 45.136 45.100 -0.015 0.000 0.819 27 G HN 0.390 nan 8.290 nan 0.000 0.517 28 L N -0.986 120.263 121.223 0.042 0.000 2.301 28 L HA 0.568 4.908 4.340 0.000 0.000 0.264 28 L C -0.244 176.653 176.870 0.045 0.000 1.016 28 L CA -1.425 53.450 54.840 0.059 0.000 0.821 28 L CB 2.096 44.211 42.059 0.093 0.000 1.346 28 L HN 0.008 nan 8.230 nan 0.000 0.429 29 R N -0.020 120.502 120.500 0.038 0.000 2.522 29 R HA 0.248 4.588 4.340 0.000 0.000 0.290 29 R C 0.413 176.728 176.300 0.025 0.000 1.216 29 R CA -0.404 55.713 56.100 0.029 0.000 1.250 29 R CB 0.348 30.662 30.300 0.023 0.000 1.143 29 R HN 0.680 nan 8.270 nan 0.000 0.553 30 T N -1.182 113.388 114.554 0.026 0.000 5.610 30 T HA -0.037 4.313 4.350 0.000 0.000 0.419 30 T C 1.654 176.364 174.700 0.017 0.000 0.955 30 T CA 0.413 62.526 62.100 0.022 0.000 0.885 30 T CB -0.229 68.653 68.868 0.023 0.000 1.306 30 T HN 0.507 nan 8.240 nan 0.000 0.393 31 G N -0.040 108.770 108.800 0.015 0.000 3.155 31 G HA2 0.140 4.100 3.960 0.000 0.000 0.213 31 G HA3 0.140 4.100 3.960 0.000 0.000 0.213 31 G C 0.539 175.448 174.900 0.014 0.000 1.196 31 G CA -0.094 45.013 45.100 0.013 0.000 0.846 31 G HN 0.815 nan 8.290 nan 0.000 0.516 32 R N -1.972 118.537 120.500 0.016 0.000 3.863 32 R HA -0.269 4.071 4.340 0.000 0.000 0.313 32 R C 1.315 177.624 176.300 0.015 0.000 1.202 32 R CA 0.622 56.732 56.100 0.016 0.000 0.852 32 R CB -2.276 28.034 30.300 0.016 0.000 1.292 32 R HN 0.448 nan 8.270 nan 0.000 0.519 33 A N 0.358 123.187 122.820 0.014 0.000 2.302 33 A HA 0.132 4.452 4.320 0.000 0.000 0.219 33 A C 0.194 177.785 177.584 0.011 0.000 1.243 33 A CA 0.019 52.064 52.037 0.012 0.000 0.856 33 A CB -0.003 19.004 19.000 0.012 0.000 0.893 33 A HN 0.318 nan 8.150 nan 0.000 0.491 34 N N 0.177 118.885 118.700 0.012 0.000 2.399 34 N HA 0.381 5.121 4.740 0.000 0.000 0.295 34 N C -1.876 173.638 175.510 0.007 0.000 1.048 34 N CA -1.759 51.297 53.050 0.011 0.000 0.886 34 N CB 2.014 40.511 38.487 0.016 0.000 1.185 34 N HN -0.015 nan 8.380 nan 0.000 0.487 35 P HA 0.011 nan 4.420 nan 0.000 0.226 35 P C 0.507 177.801 177.300 -0.011 0.000 1.161 35 P CA 0.486 63.581 63.100 -0.008 0.000 0.804 35 P CB 0.358 32.051 31.700 -0.012 0.000 0.829 36 A N 0.344 123.160 122.820 -0.007 0.000 2.070 36 A HA -0.142 4.178 4.320 0.000 0.000 0.220 36 A C 2.121 179.712 177.584 0.012 0.000 1.159 36 A CA 0.995 53.024 52.037 -0.012 0.000 0.656 36 A CB -1.526 17.476 19.000 0.002 0.000 0.800 36 A HN 0.154 nan 8.150 nan 0.000 0.453 37 L N -0.169 121.067 121.223 0.022 0.000 1.978 37 L HA -0.176 4.164 4.340 0.000 0.000 0.218 37 L C 1.904 178.800 176.870 0.043 0.000 1.075 37 L CA 2.184 57.046 54.840 0.037 0.000 0.767 37 L CB -0.493 41.582 42.059 0.027 0.000 0.890 37 L HN 0.410 nan 8.230 nan 0.000 0.434 38 L N -0.748 120.488 121.223 0.021 0.000 2.592 38 L HA 0.048 4.388 4.340 0.000 0.000 0.227 38 L C 2.146 179.020 176.870 0.007 0.000 1.127 38 L CA 0.142 54.995 54.840 0.021 0.000 0.884 38 L CB -0.630 41.433 42.059 0.006 0.000 1.065 38 L HN 0.416 nan 8.230 nan 0.000 0.457 39 L N -1.433 119.773 121.223 -0.028 0.000 1.971 39 L HA -0.211 4.129 4.340 0.000 0.000 0.215 39 L C 2.456 179.262 176.870 -0.106 0.000 1.072 39 L CA 1.963 56.739 54.840 -0.106 0.000 0.758 39 L CB -1.194 40.740 42.059 -0.208 0.000 0.889 39 L HN 0.172 nan 8.230 nan 0.000 0.433 40 H N 0.183 119.275 119.070 0.037 0.000 2.561 40 H HA 0.103 4.659 4.556 0.000 0.000 0.278 40 H C 0.539 175.893 175.328 0.043 0.000 1.014 40 H CA 0.276 56.351 56.048 0.046 0.000 1.211 40 H CB -0.300 29.508 29.762 0.077 0.000 1.365 40 H HN 0.257 nan 8.280 nan 0.000 0.594 41 L N 2.827 124.125 121.223 0.125 0.000 2.694 41 L HA -0.080 4.260 4.340 0.000 0.000 0.287 41 L C 0.482 177.404 176.870 0.088 0.000 1.249 41 L CA 0.660 55.556 54.840 0.092 0.000 1.177 41 L CB -0.596 41.497 42.059 0.058 0.000 1.435 41 L HN -0.064 nan 8.230 nan 0.000 0.440 42 K N 1.496 121.964 120.400 0.113 0.000 2.412 42 K HA 0.297 4.617 4.320 0.000 0.000 0.284 42 K C -0.352 176.352 176.600 0.174 0.000 1.046 42 K CA -0.227 56.142 56.287 0.136 0.000 0.999 42 K CB 0.662 33.254 32.500 0.153 0.000 0.941 42 K HN 0.177 nan 8.250 nan 0.000 0.474 43 V N 2.292 122.282 119.914 0.127 0.000 2.630 43 V HA 0.150 4.270 4.120 0.000 0.000 0.305 43 V C 0.295 176.400 176.094 0.018 0.000 1.046 43 V CA -1.034 61.321 62.300 0.092 0.000 0.934 43 V CB 1.710 33.541 31.823 0.015 0.000 1.003 43 V HN 0.650 nan 8.190 nan 0.000 0.451 44 E N 2.546 122.672 120.200 -0.123 0.000 2.324 44 E HA 0.246 4.596 4.350 0.000 0.000 0.271 44 E C -1.434 175.152 176.600 -0.023 0.000 1.028 44 E CA 0.333 56.541 56.400 -0.319 0.000 0.890 44 E CB 0.622 30.081 29.700 -0.401 0.000 1.004 44 E HN 0.655 nan 8.360 nan 0.000 0.431 45 Y N 3.551 123.746 120.300 -0.176 0.000 2.282 45 Y HA 0.080 4.630 4.550 -0.000 0.000 0.317 45 Y C -0.709 175.162 175.900 -0.049 0.000 1.236 45 Y CA -0.463 57.529 58.100 -0.180 0.000 1.134 45 Y CB 0.566 38.893 38.460 -0.222 0.000 1.267 45 Y HN 0.679 nan 8.280 nan 0.000 0.410 46 Y N 4.189 124.251 120.300 -0.397 0.000 4.569 46 Y HA -0.326 4.224 4.550 0.000 0.000 0.237 46 Y C 1.439 177.243 175.900 -0.159 0.000 1.090 46 Y CA 0.998 58.893 58.100 -0.342 0.000 2.052 46 Y CB -1.266 36.958 38.460 -0.394 0.000 1.621 46 Y HN 1.197 nan 8.280 nan 0.000 0.682 47 G N -1.206 107.605 108.800 0.019 0.000 2.241 47 G HA2 -0.066 3.894 3.960 0.000 0.000 0.244 47 G HA3 -0.066 3.894 3.960 0.000 0.000 0.244 47 G C 0.030 174.932 174.900 0.004 0.000 0.998 47 G CA -0.023 45.080 45.100 0.005 0.000 0.621 47 G HN 1.395 nan 8.290 nan 0.000 0.519 48 A N 0.026 122.857 122.820 0.019 0.000 2.384 48 A HA 0.767 5.087 4.320 0.000 0.000 0.312 48 A C -0.333 177.254 177.584 0.006 0.000 1.113 48 A CA -0.585 51.487 52.037 0.060 0.000 0.779 48 A CB 0.729 19.790 19.000 0.102 0.000 1.307 48 A HN 0.432 nan 8.150 nan 0.000 0.436 49 H N 1.757 120.873 119.070 0.076 0.000 2.908 49 H HA 0.302 4.858 4.556 0.000 0.000 0.269 49 H C 0.091 175.464 175.328 0.074 0.000 1.303 49 H CA -0.089 56.004 56.048 0.073 0.000 1.341 49 H CB 0.264 30.060 29.762 0.056 0.000 1.519 49 H HN 0.532 nan 8.280 nan 0.000 0.505 50 V N 2.344 122.349 119.914 0.151 0.000 2.555 50 V HA 0.211 4.331 4.120 0.000 0.000 0.286 50 V C -2.246 173.903 176.094 0.092 0.000 1.044 50 V CA -2.212 60.160 62.300 0.119 0.000 1.026 50 V CB 1.118 33.011 31.823 0.116 0.000 0.981 50 V HN 0.428 nan 8.190 nan 0.000 0.480 51 P HA 0.061 nan 4.420 nan 0.000 0.264 51 P C 1.171 178.485 177.300 0.024 0.000 1.229 51 P CA 0.051 63.189 63.100 0.064 0.000 0.780 51 P CB 1.190 32.929 31.700 0.064 0.000 0.808 52 L N 4.697 125.931 121.223 0.019 0.000 2.201 52 L HA -0.432 3.908 4.340 0.000 0.000 0.233 52 L C 2.201 179.054 176.870 -0.028 0.000 1.115 52 L CA 3.061 57.894 54.840 -0.012 0.000 0.840 52 L CB -0.794 41.260 42.059 -0.008 0.000 0.924 52 L HN 0.407 nan 8.230 nan 0.000 0.450 53 N N -0.926 117.754 118.700 -0.033 0.000 2.094 53 N HA -0.294 4.446 4.740 0.000 0.000 0.191 53 N C 1.357 176.846 175.510 -0.034 0.000 1.023 53 N CA 1.981 55.008 53.050 -0.040 0.000 0.857 53 N CB -0.679 37.773 38.487 -0.059 0.000 1.013 53 N HN 0.579 nan 8.380 nan 0.000 0.426 54 Q N -0.997 118.787 119.800 -0.026 0.000 2.452 54 Q HA 0.152 4.492 4.340 0.000 0.000 0.214 54 Q C 0.447 176.430 176.000 -0.028 0.000 0.966 54 Q CA 0.306 56.096 55.803 -0.022 0.000 0.964 54 Q CB 0.114 28.852 28.738 0.001 0.000 0.992 54 Q HN 0.499 nan 8.270 nan 0.000 0.517 55 I N -1.983 118.561 120.570 -0.043 0.000 5.046 55 I HA 0.225 4.395 4.170 0.000 0.000 0.341 55 I C -0.287 175.797 176.117 -0.055 0.000 1.257 55 I CA 0.067 61.320 61.300 -0.078 0.000 1.421 55 I CB 1.207 39.124 38.000 -0.137 0.000 1.495 55 I HN 0.022 nan 8.210 nan 0.000 0.518 56 A N -0.984 121.817 122.820 -0.031 0.000 2.567 56 A HA 0.859 5.179 4.320 0.000 0.000 0.289 56 A C -0.921 176.664 177.584 0.002 0.000 1.177 56 A CA -0.369 51.662 52.037 -0.009 0.000 0.694 56 A CB 1.025 20.001 19.000 -0.041 0.000 1.292 56 A HN -0.087 nan 8.150 nan 0.000 0.425 57 T N 0.924 115.480 114.554 0.004 0.000 2.809 57 T HA 0.543 4.893 4.350 0.000 0.000 0.284 57 T C -1.112 173.571 174.700 -0.030 0.000 0.992 57 T CA -0.227 61.873 62.100 -0.000 0.000 0.957 57 T CB 1.094 69.981 68.868 0.031 0.000 0.942 57 T HN 0.617 nan 8.240 nan 0.000 0.439 58 V N 4.651 124.547 119.914 -0.030 0.000 2.328 58 V HA 0.664 4.784 4.120 0.000 0.000 0.278 58 V C 0.495 176.572 176.094 -0.029 0.000 1.021 58 V CA -0.681 61.597 62.300 -0.037 0.000 0.838 58 V CB 0.995 32.799 31.823 -0.032 0.000 0.999 58 V HN 1.064 nan 8.190 nan 0.000 0.447 59 T N 1.855 116.389 114.554 -0.033 0.000 2.906 59 T HA 0.799 5.149 4.350 0.000 0.000 0.295 59 T C -0.393 174.297 174.700 -0.017 0.000 1.061 59 T CA -0.520 61.568 62.100 -0.020 0.000 1.000 59 T CB 2.161 71.019 68.868 -0.016 0.000 1.103 59 T HN 0.855 nan 8.240 nan 0.000 0.486 60 A N 3.580 126.397 122.820 -0.005 0.000 2.690 60 A HA 0.637 4.957 4.320 0.000 0.000 0.342 60 A C -1.549 176.041 177.584 0.010 0.000 1.410 60 A CA -1.598 50.441 52.037 0.003 0.000 0.958 60 A CB -0.210 18.793 19.000 0.005 0.000 1.153 60 A HN 0.726 nan 8.150 nan 0.000 0.497 61 P HA -0.137 nan 4.420 nan 0.000 0.215 61 P C 0.019 177.332 177.300 0.021 0.000 1.163 61 P CA 1.640 64.754 63.100 0.023 0.000 0.894 61 P CB 0.129 31.854 31.700 0.041 0.000 0.791 62 D N -4.132 116.282 120.400 0.024 0.000 2.547 62 D HA 0.191 4.831 4.640 0.000 0.000 0.231 62 D C -2.533 173.777 176.300 0.018 0.000 1.099 62 D CA -2.199 51.813 54.000 0.020 0.000 0.901 62 D CB 1.228 42.041 40.800 0.021 0.000 1.478 62 D HN -0.158 nan 8.370 nan 0.000 0.471 63 P HA -0.061 nan 4.420 nan 0.000 0.231 63 P C 0.450 177.759 177.300 0.015 0.000 1.154 63 P CA 0.944 64.052 63.100 0.013 0.000 0.762 63 P CB 0.209 31.915 31.700 0.011 0.000 0.790 64 R N -2.600 117.911 120.500 0.018 0.000 2.508 64 R HA 0.293 4.633 4.340 0.000 0.000 0.300 64 R C -0.211 176.106 176.300 0.027 0.000 0.970 64 R CA 0.278 56.390 56.100 0.020 0.000 1.102 64 R CB 0.081 30.391 30.300 0.017 0.000 1.246 64 R HN -0.056 nan 8.270 nan 0.000 0.539 65 T N 0.369 114.942 114.554 0.032 0.000 3.237 65 T HA 0.385 4.735 4.350 0.000 0.000 0.319 65 T C -1.539 173.182 174.700 0.036 0.000 1.037 65 T CA -0.557 61.571 62.100 0.046 0.000 1.048 65 T CB 1.854 70.764 68.868 0.070 0.000 1.081 65 T HN -0.172 nan 8.240 nan 0.000 0.455 66 L N 4.099 125.338 121.223 0.026 0.000 2.325 66 L HA 0.822 5.162 4.340 0.000 0.000 0.278 66 L C -0.447 176.405 176.870 -0.030 0.000 1.023 66 L CA -0.623 54.217 54.840 -0.000 0.000 0.811 66 L CB 1.781 43.839 42.059 -0.002 0.000 1.249 66 L HN 0.581 nan 8.230 nan 0.000 0.431 67 V N 1.498 121.368 119.914 -0.073 0.000 2.656 67 V HA 0.721 4.841 4.120 0.000 0.000 0.307 67 V C -0.742 175.259 176.094 -0.155 0.000 1.051 67 V CA -0.771 61.422 62.300 -0.179 0.000 0.893 67 V CB 1.835 33.509 31.823 -0.248 0.000 0.999 67 V HN 0.320 nan 8.190 nan 0.000 0.426 68 V N 4.843 124.645 119.914 -0.186 0.000 2.284 68 V HA 0.373 4.493 4.120 0.000 0.000 0.274 68 V C 0.061 176.072 176.094 -0.138 0.000 1.023 68 V CA -0.309 61.916 62.300 -0.125 0.000 0.808 68 V CB 0.856 32.625 31.823 -0.091 0.000 1.035 68 V HN 1.026 nan 8.190 nan 0.000 0.445 69 Q N 2.181 121.917 119.800 -0.107 0.000 2.288 69 Q HA 0.501 4.841 4.340 0.000 0.000 0.258 69 Q C 0.022 176.010 176.000 -0.020 0.000 0.957 69 Q CA 0.015 55.767 55.803 -0.086 0.000 0.919 69 Q CB 1.578 30.278 28.738 -0.063 0.000 1.185 69 Q HN 0.584 nan 8.270 nan 0.000 0.408 70 S N 1.948 117.631 115.700 -0.028 0.000 2.707 70 S HA 0.194 4.664 4.470 0.000 0.000 0.312 70 S C -0.264 174.375 174.600 0.065 0.000 1.116 70 S CA -0.668 57.546 58.200 0.023 0.000 1.078 70 S CB 0.363 63.536 63.200 -0.045 0.000 0.997 70 S HN 0.777 nan 8.310 nan 0.000 0.477 71 W N 2.692 123.951 121.300 -0.069 0.000 2.341 71 W HA -0.020 4.640 4.660 -0.000 0.000 0.283 71 W C 1.093 177.583 176.519 -0.047 0.000 1.215 71 W CA 0.715 58.032 57.345 -0.046 0.000 1.211 71 W CB 0.052 29.493 29.460 -0.032 0.000 1.131 71 W HN 0.573 nan 8.180 nan 0.000 0.552 72 D N -0.734 119.743 120.400 0.128 0.000 2.256 72 D HA 0.045 4.685 4.640 0.000 0.000 0.240 72 D C 1.177 177.459 176.300 -0.030 0.000 1.062 72 D CA -0.085 53.937 54.000 0.036 0.000 0.832 72 D CB 1.650 42.430 40.800 -0.032 0.000 1.135 72 D HN 0.166 nan 8.370 nan 0.000 0.484 73 Q N 3.484 123.275 119.800 -0.015 0.000 2.046 73 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 73 Q C 1.036 177.013 176.000 -0.039 0.000 0.975 73 Q CA 1.554 57.341 55.803 -0.027 0.000 0.836 73 Q CB -0.262 28.470 28.738 -0.010 0.000 0.896 73 Q HN 0.308 nan 8.270 nan 0.000 0.428 74 N N 1.013 119.699 118.700 -0.024 0.000 2.205 74 N HA -0.134 4.606 4.740 0.000 0.000 0.186 74 N C 1.635 177.090 175.510 -0.093 0.000 1.015 74 N CA 1.708 54.747 53.050 -0.018 0.000 0.862 74 N CB -0.370 38.148 38.487 0.052 0.000 0.986 74 N HN 0.512 nan 8.380 nan 0.000 0.429 75 A N 0.205 122.891 122.820 -0.224 0.000 1.929 75 A HA -0.001 4.319 4.320 0.000 0.000 0.216 75 A C 2.129 179.595 177.584 -0.195 0.000 1.176 75 A CA 0.664 52.477 52.037 -0.374 0.000 0.628 75 A CB -0.642 18.015 19.000 -0.573 0.000 0.816 75 A HN 0.280 nan 8.150 nan 0.000 0.444 76 L N -0.090 121.056 121.223 -0.128 0.000 2.042 76 L HA -0.219 4.121 4.340 0.000 0.000 0.210 76 L C 2.309 179.143 176.870 -0.060 0.000 1.076 76 L CA 2.019 56.809 54.840 -0.084 0.000 0.749 76 L CB -0.270 41.752 42.059 -0.062 0.000 0.893 76 L HN 0.222 nan 8.230 nan 0.000 0.432 77 K N 0.220 120.591 120.400 -0.049 0.000 1.991 77 K HA -0.104 4.216 4.320 0.000 0.000 0.212 77 K C 2.106 178.690 176.600 -0.026 0.000 1.049 77 K CA 1.693 57.964 56.287 -0.026 0.000 0.932 77 K CB -1.380 31.111 32.500 -0.015 0.000 0.717 77 K HN 0.420 nan 8.250 nan 0.000 0.441 78 A N 1.218 124.015 122.820 -0.038 0.000 2.125 78 A HA -0.052 4.268 4.320 0.000 0.000 0.219 78 A C 2.284 179.848 177.584 -0.033 0.000 1.156 78 A CA 0.868 52.888 52.037 -0.028 0.000 0.671 78 A CB -0.666 18.318 19.000 -0.028 0.000 0.794 78 A HN 0.233 nan 8.150 nan 0.000 0.459 79 I N -0.712 119.826 120.570 -0.053 0.000 2.193 79 I HA -0.242 3.928 4.170 0.000 0.000 0.240 79 I C 2.552 178.657 176.117 -0.020 0.000 1.084 79 I CA 1.745 63.018 61.300 -0.045 0.000 1.365 79 I CB -0.268 37.694 38.000 -0.064 0.000 1.064 79 I HN 0.585 nan 8.210 nan 0.000 0.410 80 E N 1.974 122.162 120.200 -0.019 0.000 2.118 80 E HA -0.259 4.091 4.350 0.000 0.000 0.195 80 E C 1.489 178.092 176.600 0.005 0.000 0.992 80 E CA 1.385 57.782 56.400 -0.005 0.000 0.804 80 E CB -0.027 29.672 29.700 -0.002 0.000 0.741 80 E HN 0.405 nan 8.360 nan 0.000 0.458 81 K N -0.386 120.017 120.400 0.005 0.000 2.668 81 K HA 0.074 4.394 4.320 0.000 0.000 0.204 81 K C 0.701 177.315 176.600 0.024 0.000 1.016 81 K CA 0.394 56.689 56.287 0.014 0.000 1.131 81 K CB 0.459 32.967 32.500 0.013 0.000 0.891 81 K HN 0.190 nan 8.250 nan 0.000 0.499 82 A N -0.082 122.752 122.820 0.022 0.000 2.167 82 A HA 0.128 4.448 4.320 0.000 0.000 0.184 82 A C 1.443 179.045 177.584 0.030 0.000 1.675 82 A CA -0.319 51.739 52.037 0.035 0.000 1.215 82 A CB 0.384 19.409 19.000 0.042 0.000 1.427 82 A HN 0.094 nan 8.150 nan 0.000 0.457 83 I N 2.019 122.600 120.570 0.019 0.000 2.567 83 I HA -0.173 3.997 4.170 0.000 0.000 0.257 83 I C 2.205 178.335 176.117 0.020 0.000 1.184 83 I CA 1.513 62.823 61.300 0.017 0.000 1.451 83 I CB -1.235 36.770 38.000 0.008 0.000 1.089 83 I HN 0.530 nan 8.210 nan 0.000 0.441 84 R N 1.382 121.894 120.500 0.021 0.000 1.616 84 R HA 0.088 4.428 4.340 0.000 0.000 0.123 84 R C -0.012 176.302 176.300 0.024 0.000 1.531 84 R CA -0.084 56.028 56.100 0.021 0.000 1.791 84 R CB -1.200 29.111 30.300 0.019 0.000 0.943 84 R HN -0.048 nan 8.270 nan 0.000 0.574 85 D N 0.661 121.076 120.400 0.025 0.000 2.827 85 D HA -0.184 4.456 4.640 0.000 0.000 0.217 85 D C -0.657 175.658 176.300 0.025 0.000 1.233 85 D CA 1.391 55.407 54.000 0.026 0.000 0.618 85 D CB -0.474 40.346 40.800 0.034 0.000 0.984 85 D HN 0.429 nan 8.370 nan 0.000 0.399 86 S N -1.129 114.583 115.700 0.021 0.000 2.683 86 S HA 0.215 4.685 4.470 0.000 0.000 0.264 86 S C -0.423 174.188 174.600 0.017 0.000 1.066 86 S CA -0.238 57.974 58.200 0.020 0.000 0.846 86 S CB 0.422 63.636 63.200 0.023 0.000 1.114 86 S HN 0.095 nan 8.310 nan 0.000 0.476 87 D N 1.282 121.691 120.400 0.016 0.000 2.378 87 D HA -0.012 4.628 4.640 0.000 0.000 0.222 87 D C 1.670 177.979 176.300 0.015 0.000 0.980 87 D CA 0.627 54.635 54.000 0.014 0.000 0.907 87 D CB -0.293 40.514 40.800 0.012 0.000 0.899 87 D HN 0.278 nan 8.370 nan 0.000 0.527 88 L N 0.939 122.173 121.223 0.018 0.000 2.079 88 L HA 0.086 4.426 4.340 0.000 0.000 0.210 88 L C 2.105 178.985 176.870 0.016 0.000 1.081 88 L CA 1.554 56.405 54.840 0.018 0.000 0.752 88 L CB -1.020 41.051 42.059 0.021 0.000 0.896 88 L HN 0.366 nan 8.230 nan 0.000 0.433 89 G N -0.070 108.740 108.800 0.016 0.000 2.379 89 G HA2 -0.303 3.657 3.960 0.000 0.000 0.297 89 G HA3 -0.303 3.657 3.960 0.000 0.000 0.297 89 G C 0.234 175.143 174.900 0.016 0.000 1.004 89 G CA 0.304 45.413 45.100 0.015 0.000 0.921 89 G HN 0.291 nan 8.290 nan 0.000 0.511 90 L N -0.541 120.692 121.223 0.017 0.000 2.326 90 L HA 0.383 4.723 4.340 0.000 0.000 0.278 90 L C 0.466 177.348 176.870 0.019 0.000 1.092 90 L CA -0.762 54.088 54.840 0.018 0.000 0.810 90 L CB 1.298 43.367 42.059 0.017 0.000 1.153 90 L HN 0.126 nan 8.230 nan 0.000 0.439 91 N N 3.597 122.310 118.700 0.022 0.000 2.546 91 N HA 0.337 5.077 4.740 0.000 0.000 0.238 91 N C -2.586 172.943 175.510 0.032 0.000 0.984 91 N CA -1.394 51.670 53.050 0.024 0.000 0.935 91 N CB 1.168 39.668 38.487 0.023 0.000 1.122 91 N HN 0.226 nan 8.380 nan 0.000 0.510 92 P HA 0.094 nan 4.420 nan 0.000 0.271 92 P C -0.905 176.427 177.300 0.054 0.000 1.216 92 P CA -0.314 62.806 63.100 0.033 0.000 0.776 92 P CB 0.938 32.645 31.700 0.013 0.000 0.881 93 S N 2.060 117.818 115.700 0.098 0.000 2.475 93 S HA 0.431 4.901 4.470 0.000 0.000 0.298 93 S C -0.423 174.273 174.600 0.160 0.000 1.119 93 S CA -0.811 57.465 58.200 0.128 0.000 1.085 93 S CB 0.192 63.492 63.200 0.167 0.000 1.028 93 S HN 0.233 nan 8.310 nan 0.000 0.489 94 N N 2.289 121.054 118.700 0.107 0.000 2.469 94 N HA 0.453 5.193 4.740 0.000 0.000 0.239 94 N C -0.953 174.629 175.510 0.120 0.000 1.053 94 N CA -0.479 52.627 53.050 0.093 0.000 0.937 94 N CB 0.897 39.410 38.487 0.044 0.000 1.163 94 N HN 0.534 nan 8.380 nan 0.000 0.509 95 K N 2.166 122.692 120.400 0.211 0.000 2.764 95 K HA 0.501 4.821 4.320 0.000 0.000 0.239 95 K C 0.206 176.943 176.600 0.228 0.000 1.048 95 K CA -0.095 56.313 56.287 0.202 0.000 1.057 95 K CB 0.247 32.825 32.500 0.131 0.000 1.251 95 K HN 0.577 nan 8.250 nan 0.000 0.524 96 G N 2.873 111.729 108.800 0.093 0.000 2.603 96 G HA2 -0.284 3.676 3.960 0.000 0.000 0.245 96 G HA3 -0.284 3.676 3.960 0.000 0.000 0.245 96 G C 0.110 175.007 174.900 -0.004 0.000 1.195 96 G CA 0.248 45.375 45.100 0.045 0.000 0.953 96 G HN 0.590 nan 8.290 nan 0.000 0.566 97 D N 1.595 121.970 120.400 -0.041 0.000 2.360 97 D HA 0.524 5.164 4.640 0.000 0.000 0.210 97 D C 1.021 177.257 176.300 -0.107 0.000 1.047 97 D CA 1.413 55.357 54.000 -0.094 0.000 0.854 97 D CB 0.452 41.155 40.800 -0.162 0.000 0.936 97 D HN 1.270 nan 8.370 nan 0.000 0.514 98 A N 0.198 122.941 122.820 -0.129 0.000 2.437 98 A HA 0.703 5.023 4.320 0.000 0.000 0.288 98 A C -1.188 176.225 177.584 -0.284 0.000 1.201 98 A CA -0.771 51.125 52.037 -0.235 0.000 0.795 98 A CB 1.294 20.080 19.000 -0.356 0.000 1.359 98 A HN 0.139 nan 8.150 nan 0.000 0.435 99 L N 0.336 121.359 121.223 -0.334 0.000 2.341 99 L HA 0.450 4.790 4.340 0.000 0.000 0.278 99 L C -1.608 175.039 176.870 -0.372 0.000 1.005 99 L CA -0.405 54.298 54.840 -0.227 0.000 0.818 99 L CB 1.551 43.548 42.059 -0.103 0.000 1.259 99 L HN 0.708 nan 8.230 nan 0.000 0.418 100 Y N 4.065 124.358 120.300 -0.011 0.000 2.434 100 Y HA 0.456 5.006 4.550 -0.000 0.000 0.341 100 Y C -0.058 175.838 175.900 -0.005 0.000 0.965 100 Y CA -0.471 57.624 58.100 -0.009 0.000 1.205 100 Y CB 0.730 39.184 38.460 -0.010 0.000 1.121 100 Y HN 0.348 nan 8.280 nan 0.000 0.507 101 I N 3.518 124.135 120.570 0.078 0.000 2.371 101 I HA 0.158 4.328 4.170 0.000 0.000 0.282 101 I C 0.052 176.201 176.117 0.055 0.000 1.031 101 I CA -0.367 60.965 61.300 0.054 0.000 1.180 101 I CB 0.583 38.594 38.000 0.019 0.000 1.336 101 I HN 0.630 nan 8.210 nan 0.000 0.467 102 N N 6.156 124.891 118.700 0.057 0.000 2.492 102 N HA 0.218 4.958 4.740 0.000 0.000 0.262 102 N C -0.670 174.858 175.510 0.030 0.000 1.202 102 N CA -0.275 52.801 53.050 0.044 0.000 0.926 102 N CB 0.874 39.383 38.487 0.036 0.000 1.078 102 N HN 0.447 nan 8.380 nan 0.000 0.454 103 I N 5.964 126.550 120.570 0.026 0.000 2.287 103 I HA 0.208 4.378 4.170 0.000 0.000 0.290 103 I C -1.689 174.438 176.117 0.017 0.000 1.069 103 I CA -1.825 59.487 61.300 0.020 0.000 1.237 103 I CB 1.290 39.301 38.000 0.018 0.000 1.418 103 I HN 0.420 nan 8.210 nan 0.000 0.481 104 P HA 0.137 nan 4.420 nan 0.000 0.271 104 P C -2.523 174.783 177.300 0.011 0.000 1.218 104 P CA -1.211 61.897 63.100 0.012 0.000 0.780 104 P CB -0.161 31.546 31.700 0.011 0.000 0.901 105 P HA -0.002 nan 4.420 nan 0.000 0.262 105 P C 0.085 177.390 177.300 0.007 0.000 1.182 105 P CA 0.357 63.461 63.100 0.008 0.000 0.761 105 P CB 0.298 32.001 31.700 0.006 0.000 0.795 106 L N 1.551 122.778 121.223 0.007 0.000 2.410 106 L HA 0.269 4.609 4.340 0.000 0.000 0.273 106 L C 0.680 177.553 176.870 0.004 0.000 1.152 106 L CA -0.641 54.203 54.840 0.006 0.000 0.855 106 L CB -0.652 41.411 42.059 0.007 0.000 1.129 106 L HN 0.229 nan 8.230 nan 0.000 0.463 107 T N 0.919 115.475 114.554 0.003 0.000 2.795 107 T HA 0.004 4.354 4.350 0.000 0.000 0.314 107 T C 1.159 175.859 174.700 0.000 0.000 1.069 107 T CA -0.463 61.638 62.100 0.002 0.000 1.071 107 T CB 0.953 69.822 68.868 0.001 0.000 0.988 107 T HN 0.625 nan 8.240 nan 0.000 0.543 108 E N 0.805 121.005 120.200 -0.001 0.000 2.152 108 E HA -0.089 4.261 4.350 0.000 0.000 0.192 108 E C 2.118 178.715 176.600 -0.005 0.000 0.983 108 E CA 0.816 57.214 56.400 -0.003 0.000 0.818 108 E CB -0.168 29.531 29.700 -0.003 0.000 0.758 108 E HN 0.825 nan 8.360 nan 0.000 0.467 109 E N 1.400 121.597 120.200 -0.005 0.000 2.028 109 E HA -0.139 4.211 4.350 0.000 0.000 0.191 109 E C 1.941 178.536 176.600 -0.008 0.000 0.988 109 E CA 1.321 57.717 56.400 -0.007 0.000 0.799 109 E CB -0.051 29.646 29.700 -0.005 0.000 0.755 109 E HN 0.056 nan 8.360 nan 0.000 0.447 110 R N -0.233 120.264 120.500 -0.005 0.000 2.193 110 R HA -0.060 4.280 4.340 0.000 0.000 0.229 110 R C 2.477 178.774 176.300 -0.006 0.000 1.110 110 R CA 1.214 57.311 56.100 -0.005 0.000 0.988 110 R CB -0.255 30.045 30.300 -0.000 0.000 0.871 110 R HN 0.083 nan 8.270 nan 0.000 0.458 111 R N 1.636 122.133 120.500 -0.005 0.000 2.075 111 R HA -0.073 4.267 4.340 0.000 0.000 0.232 111 R C 1.689 177.983 176.300 -0.011 0.000 1.126 111 R CA 1.532 57.629 56.100 -0.005 0.000 0.963 111 R CB 0.071 30.369 30.300 -0.003 0.000 0.858 111 R HN 0.064 nan 8.270 nan 0.000 0.435 112 K N 0.425 120.817 120.400 -0.013 0.000 1.977 112 K HA -0.161 4.159 4.320 0.000 0.000 0.218 112 K C 1.774 178.357 176.600 -0.029 0.000 1.051 112 K CA 1.946 58.222 56.287 -0.019 0.000 0.953 112 K CB -0.406 32.084 32.500 -0.018 0.000 0.727 112 K HN 0.239 nan 8.250 nan 0.000 0.445 113 D N 0.748 121.130 120.400 -0.029 0.000 2.172 113 D HA -0.184 4.456 4.640 0.000 0.000 0.196 113 D C 1.893 178.164 176.300 -0.049 0.000 0.999 113 D CA 1.229 55.205 54.000 -0.041 0.000 0.856 113 D CB -0.084 40.697 40.800 -0.031 0.000 0.934 113 D HN 0.031 nan 8.370 nan 0.000 0.453 114 L N 0.461 121.667 121.223 -0.029 0.000 2.023 114 L HA -0.105 4.235 4.340 0.000 0.000 0.205 114 L C 2.676 179.531 176.870 -0.025 0.000 1.073 114 L CA 0.855 55.682 54.840 -0.020 0.000 0.745 114 L CB -1.080 40.978 42.059 -0.002 0.000 0.900 114 L HN -0.075 nan 8.230 nan 0.000 0.435 115 V N 0.723 120.625 119.914 -0.021 0.000 2.295 115 V HA -0.295 3.825 4.120 0.000 0.000 0.246 115 V C 2.706 178.776 176.094 -0.039 0.000 1.049 115 V CA 2.032 64.320 62.300 -0.019 0.000 1.024 115 V CB -1.062 30.753 31.823 -0.014 0.000 0.648 115 V HN 0.545 nan 8.190 nan 0.000 0.447 116 R N 2.045 122.511 120.500 -0.056 0.000 2.096 116 R HA -0.184 4.156 4.340 0.000 0.000 0.240 116 R C 2.278 178.492 176.300 -0.144 0.000 1.139 116 R CA 1.945 57.996 56.100 -0.081 0.000 0.952 116 R CB -1.140 29.112 30.300 -0.080 0.000 0.854 116 R HN 0.392 nan 8.270 nan 0.000 0.436 117 A N 1.414 124.122 122.820 -0.186 0.000 1.948 117 A HA -0.107 4.213 4.320 0.000 0.000 0.220 117 A C 2.469 179.866 177.584 -0.311 0.000 1.177 117 A CA 1.887 53.696 52.037 -0.380 0.000 0.636 117 A CB -0.574 18.264 19.000 -0.270 0.000 0.815 117 A HN 0.224 nan 8.150 nan 0.000 0.449 118 V N 0.032 119.903 119.914 -0.072 0.000 2.427 118 V HA -0.228 3.892 4.120 0.000 0.000 0.248 118 V C 2.639 178.756 176.094 0.038 0.000 1.051 118 V CA 2.045 64.373 62.300 0.046 0.000 1.048 118 V CB -0.813 31.035 31.823 0.041 0.000 0.666 118 V HN 0.519 nan 8.190 nan 0.000 0.456 119 R N -0.331 120.158 120.500 -0.018 0.000 2.062 119 R HA -0.094 4.246 4.340 0.000 0.000 0.226 119 R C 2.360 178.655 176.300 -0.008 0.000 1.125 119 R CA 1.112 57.209 56.100 -0.005 0.000 0.966 119 R CB -0.442 29.847 30.300 -0.018 0.000 0.861 119 R HN 0.382 nan 8.270 nan 0.000 0.433 120 Q N 0.139 119.893 119.800 -0.077 0.000 2.096 120 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 120 Q C 1.690 177.703 176.000 0.021 0.000 0.982 120 Q CA 1.726 57.481 55.803 -0.081 0.000 0.850 120 Q CB -0.232 28.387 28.738 -0.197 0.000 0.901 120 Q HN 0.312 nan 8.270 nan 0.000 0.422 121 Y N -0.680 119.618 120.300 -0.003 0.000 2.200 121 Y HA -0.044 4.506 4.550 0.000 0.000 0.290 121 Y C 2.175 178.080 175.900 0.008 0.000 1.137 121 Y CA 0.688 58.787 58.100 -0.002 0.000 1.163 121 Y CB -1.151 37.304 38.460 -0.009 0.000 0.988 121 Y HN 0.191 nan 8.280 nan 0.000 0.518 122 A N 0.076 123.001 122.820 0.176 0.000 1.865 122 A HA -0.271 4.049 4.320 0.000 0.000 0.217 122 A C 2.216 179.850 177.584 0.083 0.000 1.191 122 A CA 2.142 54.242 52.037 0.106 0.000 0.623 122 A CB -0.800 18.245 19.000 0.074 0.000 0.826 122 A HN 0.382 nan 8.150 nan 0.000 0.444 123 E N 0.054 120.294 120.200 0.067 0.000 2.031 123 E HA -0.195 4.155 4.350 0.000 0.000 0.193 123 E C 1.826 178.462 176.600 0.059 0.000 0.994 123 E CA 1.852 58.283 56.400 0.051 0.000 0.800 123 E CB -0.368 29.352 29.700 0.034 0.000 0.752 123 E HN 0.682 nan 8.360 nan 0.000 0.447 124 E N -0.428 119.818 120.200 0.077 0.000 2.086 124 E HA -0.266 4.084 4.350 0.000 0.000 0.205 124 E C 2.024 178.663 176.600 0.064 0.000 1.027 124 E CA 1.397 57.843 56.400 0.078 0.000 0.830 124 E CB -0.659 29.115 29.700 0.124 0.000 0.751 124 E HN 0.469 nan 8.360 nan 0.000 0.456 125 G N 0.843 109.687 108.800 0.073 0.000 2.514 125 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 125 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 125 G C 1.412 176.344 174.900 0.055 0.000 1.198 125 G CA 1.211 46.347 45.100 0.060 0.000 0.780 125 G HN 0.133 nan 8.290 nan 0.000 0.565 126 R N -0.272 120.262 120.500 0.057 0.000 2.112 126 R HA -0.135 4.205 4.340 0.000 0.000 0.242 126 R C 2.688 179.011 176.300 0.039 0.000 1.137 126 R CA 1.588 57.719 56.100 0.051 0.000 0.944 126 R CB -0.999 29.329 30.300 0.046 0.000 0.857 126 R HN 0.296 nan 8.270 nan 0.000 0.435 127 V N 1.110 121.045 119.914 0.035 0.000 2.222 127 V HA -0.368 3.752 4.120 0.000 0.000 0.252 127 V C 2.538 178.644 176.094 0.020 0.000 1.060 127 V CA 2.193 64.508 62.300 0.026 0.000 1.027 127 V CB -1.014 30.825 31.823 0.025 0.000 0.644 127 V HN 0.546 nan 8.190 nan 0.000 0.448 128 A N -0.159 122.673 122.820 0.020 0.000 1.869 128 A HA -0.290 4.030 4.320 0.000 0.000 0.218 128 A C 2.150 179.736 177.584 0.002 0.000 1.203 128 A CA 2.648 54.691 52.037 0.009 0.000 0.638 128 A CB -0.797 18.209 19.000 0.009 0.000 0.831 128 A HN 0.541 nan 8.150 nan 0.000 0.450 129 I N -1.145 119.429 120.570 0.007 0.000 2.151 129 I HA -0.346 3.824 4.170 0.000 0.000 0.243 129 I C 2.875 178.991 176.117 -0.003 0.000 1.080 129 I CA 1.918 63.214 61.300 -0.007 0.000 1.339 129 I CB -0.454 37.565 38.000 0.030 0.000 1.039 129 I HN 0.350 nan 8.210 nan 0.000 0.409 130 R N 0.660 121.168 120.500 0.014 0.000 2.080 130 R HA -0.161 4.179 4.340 0.000 0.000 0.236 130 R C 2.160 178.465 176.300 0.008 0.000 1.137 130 R CA 1.834 57.943 56.100 0.014 0.000 0.943 130 R CB -0.543 29.768 30.300 0.019 0.000 0.846 130 R HN 0.511 nan 8.270 nan 0.000 0.431 131 N N 0.592 119.296 118.700 0.007 0.000 2.094 131 N HA -0.193 4.547 4.740 0.000 0.000 0.191 131 N C 1.967 177.479 175.510 0.004 0.000 1.023 131 N CA 1.314 54.367 53.050 0.005 0.000 0.857 131 N CB -0.211 38.277 38.487 0.002 0.000 1.013 131 N HN 0.205 nan 8.380 nan 0.000 0.426 132 I N 1.186 121.755 120.570 -0.000 0.000 2.151 132 I HA -0.329 3.841 4.170 0.000 0.000 0.243 132 I C 2.744 178.864 176.117 0.006 0.000 1.080 132 I CA 1.183 62.486 61.300 0.005 0.000 1.339 132 I CB -0.292 37.694 38.000 -0.023 0.000 1.039 132 I HN 0.187 nan 8.210 nan 0.000 0.409 133 R N 1.087 121.586 120.500 -0.002 0.000 2.096 133 R HA -0.239 4.101 4.340 0.000 0.000 0.229 133 R C 2.570 178.878 176.300 0.014 0.000 1.134 133 R CA 1.895 57.999 56.100 0.007 0.000 0.917 133 R CB -0.422 29.885 30.300 0.011 0.000 0.832 133 R HN 0.184 nan 8.270 nan 0.000 0.430 134 R N 0.643 121.150 120.500 0.012 0.000 2.224 134 R HA -0.277 4.063 4.340 0.000 0.000 0.255 134 R C 1.913 178.221 176.300 0.013 0.000 1.130 134 R CA 2.691 58.798 56.100 0.012 0.000 0.957 134 R CB -0.452 29.854 30.300 0.009 0.000 0.907 134 R HN 0.538 nan 8.270 nan 0.000 0.446 135 E N -0.299 119.909 120.200 0.015 0.000 2.031 135 E HA -0.184 4.166 4.350 0.000 0.000 0.193 135 E C 2.117 178.729 176.600 0.020 0.000 0.994 135 E CA 1.198 57.608 56.400 0.018 0.000 0.800 135 E CB -0.308 29.408 29.700 0.027 0.000 0.752 135 E HN 0.533 nan 8.360 nan 0.000 0.447 136 A N 1.424 124.258 122.820 0.024 0.000 1.892 136 A HA -0.227 4.093 4.320 0.000 0.000 0.218 136 A C 2.200 179.797 177.584 0.021 0.000 1.188 136 A CA 1.420 53.470 52.037 0.021 0.000 0.631 136 A CB -0.674 18.341 19.000 0.024 0.000 0.822 136 A HN 0.112 nan 8.150 nan 0.000 0.447 137 L N 0.136 121.373 121.223 0.023 0.000 1.989 137 L HA -0.196 4.144 4.340 0.000 0.000 0.211 137 L C 2.076 178.953 176.870 0.012 0.000 1.071 137 L CA 2.380 57.233 54.840 0.023 0.000 0.749 137 L CB -1.033 41.039 42.059 0.021 0.000 0.890 137 L HN 0.374 nan 8.230 nan 0.000 0.431 138 D N -0.327 120.078 120.400 0.009 0.000 2.127 138 D HA -0.219 4.421 4.640 0.000 0.000 0.190 138 D C 2.143 178.441 176.300 -0.004 0.000 1.000 138 D CA 1.297 55.299 54.000 0.003 0.000 0.839 138 D CB -0.196 40.606 40.800 0.003 0.000 0.955 138 D HN 0.273 nan 8.370 nan 0.000 0.446 139 K N -0.172 120.225 120.400 -0.004 0.000 2.173 139 K HA -0.182 4.138 4.320 0.000 0.000 0.207 139 K C 2.059 178.643 176.600 -0.027 0.000 1.046 139 K CA 0.602 56.880 56.287 -0.016 0.000 0.929 139 K CB -0.326 32.164 32.500 -0.015 0.000 0.720 139 K HN 0.152 nan 8.250 nan 0.000 0.453 140 L N 1.766 122.979 121.223 -0.016 0.000 2.072 140 L HA -0.098 4.242 4.340 0.000 0.000 0.205 140 L C 2.309 179.168 176.870 -0.017 0.000 1.079 140 L CA 1.718 56.547 54.840 -0.018 0.000 0.752 140 L CB -0.402 41.664 42.059 0.012 0.000 0.906 140 L HN 0.010 nan 8.230 nan 0.000 0.436 141 K N -0.563 119.832 120.400 -0.008 0.000 2.009 141 K HA -0.207 4.113 4.320 0.000 0.000 0.210 141 K C 2.033 178.620 176.600 -0.021 0.000 1.049 141 K CA 1.399 57.681 56.287 -0.008 0.000 0.929 141 K CB 0.002 32.500 32.500 -0.002 0.000 0.714 141 K HN 0.151 nan 8.250 nan 0.000 0.440 142 K N 0.660 121.045 120.400 -0.025 0.000 2.211 142 K HA -0.138 4.182 4.320 0.000 0.000 0.204 142 K C 2.084 178.649 176.600 -0.057 0.000 1.047 142 K CA 0.799 57.065 56.287 -0.036 0.000 0.935 142 K CB -0.268 32.213 32.500 -0.031 0.000 0.728 142 K HN 0.127 nan 8.250 nan 0.000 0.452 143 L N 0.618 121.805 121.223 -0.059 0.000 2.023 143 L HA -0.036 4.304 4.340 0.000 0.000 0.205 143 L C 2.354 179.170 176.870 -0.090 0.000 1.073 143 L CA 1.811 56.603 54.840 -0.080 0.000 0.745 143 L CB -1.133 40.877 42.059 -0.082 0.000 0.900 143 L HN 0.097 nan 8.230 nan 0.000 0.435 144 A N -1.201 121.583 122.820 -0.060 0.000 1.972 144 A HA -0.243 4.077 4.320 0.000 0.000 0.219 144 A C 2.410 179.959 177.584 -0.059 0.000 1.169 144 A CA 1.808 53.817 52.037 -0.046 0.000 0.635 144 A CB -0.469 18.524 19.000 -0.012 0.000 0.810 144 A HN 0.362 nan 8.150 nan 0.000 0.446 145 K N -0.709 119.656 120.400 -0.058 0.000 2.155 145 K HA -0.115 4.205 4.320 0.000 0.000 0.203 145 K C 2.065 178.578 176.600 -0.144 0.000 1.052 145 K CA 1.396 57.653 56.287 -0.049 0.000 0.948 145 K CB -0.039 32.445 32.500 -0.025 0.000 0.728 145 K HN 0.678 nan 8.250 nan 0.000 0.448 146 E N 0.336 120.417 120.200 -0.198 0.000 2.042 146 E HA -0.086 4.264 4.350 0.000 0.000 0.189 146 E C 1.601 177.862 176.600 -0.565 0.000 0.974 146 E CA 0.632 56.861 56.400 -0.285 0.000 0.806 146 E CB 0.155 29.759 29.700 -0.159 0.000 0.769 146 E HN 0.239 nan 8.360 nan 0.000 0.451 147 L N -0.109 120.874 121.223 -0.400 0.000 2.591 147 L HA 0.133 4.473 4.340 0.000 0.000 0.228 147 L C -0.265 176.430 176.870 -0.292 0.000 1.133 147 L CA -0.044 54.594 54.840 -0.336 0.000 0.880 147 L CB -0.499 41.477 42.059 -0.137 0.000 1.033 147 L HN 0.177 nan 8.230 nan 0.000 0.450 148 H N 0.258 119.324 119.070 -0.008 0.000 2.935 148 H HA -0.065 4.491 4.556 0.000 0.000 0.341 148 H C -0.432 174.895 175.328 -0.003 0.000 1.161 148 H CA 0.259 56.304 56.048 -0.004 0.000 1.135 148 H CB -1.805 27.955 29.762 -0.004 0.000 1.605 148 H HN 0.300 nan 8.280 nan 0.000 0.409 149 L N 1.591 122.850 121.223 0.059 0.000 2.275 149 L HA 0.243 4.583 4.340 0.000 0.000 0.288 149 L C 1.170 178.067 176.870 0.044 0.000 1.046 149 L CA -0.571 54.293 54.840 0.041 0.000 0.805 149 L CB 1.583 43.650 42.059 0.014 0.000 1.193 149 L HN 0.538 nan 8.230 nan 0.000 0.426 150 S N 1.126 116.850 115.700 0.041 0.000 2.554 150 S HA -0.113 4.357 4.470 0.000 0.000 0.290 150 S C 1.149 175.767 174.600 0.029 0.000 1.309 150 S CA 0.158 58.378 58.200 0.034 0.000 1.047 150 S CB 0.709 63.925 63.200 0.028 0.000 0.828 150 S HN 0.853 nan 8.310 nan 0.000 0.509 151 E N 1.539 121.754 120.200 0.026 0.000 2.187 151 E HA -0.295 4.055 4.350 0.000 0.000 0.199 151 E C 0.747 177.361 176.600 0.024 0.000 1.004 151 E CA 2.056 58.469 56.400 0.023 0.000 0.813 151 E CB -0.271 29.441 29.700 0.019 0.000 0.736 151 E HN 0.824 nan 8.360 nan 0.000 0.468 152 D N 0.357 120.771 120.400 0.023 0.000 2.123 152 D HA -0.121 4.519 4.640 0.000 0.000 0.200 152 D C 1.757 178.075 176.300 0.029 0.000 0.976 152 D CA 1.003 55.017 54.000 0.023 0.000 0.831 152 D CB -0.232 40.580 40.800 0.020 0.000 0.974 152 D HN 0.383 nan 8.370 nan 0.000 0.469 153 E N 0.117 120.336 120.200 0.031 0.000 2.031 153 E HA -0.168 4.182 4.350 0.000 0.000 0.193 153 E C 2.096 178.722 176.600 0.044 0.000 0.994 153 E CA 1.546 57.969 56.400 0.038 0.000 0.800 153 E CB -0.223 29.497 29.700 0.033 0.000 0.752 153 E HN 0.223 nan 8.360 nan 0.000 0.447 154 T N 1.065 115.640 114.554 0.035 0.000 2.652 154 T HA -0.180 4.170 4.350 0.000 0.000 0.267 154 T C 1.851 176.577 174.700 0.044 0.000 1.039 154 T CA 1.494 63.616 62.100 0.036 0.000 1.153 154 T CB -0.035 68.847 68.868 0.024 0.000 0.863 154 T HN -0.095 nan 8.240 nan 0.000 0.428 155 K N 0.758 121.180 120.400 0.036 0.000 2.074 155 K HA -0.093 4.227 4.320 0.000 0.000 0.209 155 K C 2.493 179.116 176.600 0.040 0.000 1.048 155 K CA 1.605 57.912 56.287 0.033 0.000 0.926 155 K CB -0.624 31.891 32.500 0.025 0.000 0.713 155 K HN 0.353 nan 8.250 nan 0.000 0.444 156 R N 1.339 121.866 120.500 0.044 0.000 2.091 156 R HA -0.101 4.239 4.340 0.000 0.000 0.238 156 R C 2.087 178.431 176.300 0.073 0.000 1.136 156 R CA 1.859 57.987 56.100 0.047 0.000 0.959 156 R CB -0.804 29.526 30.300 0.050 0.000 0.856 156 R HN 0.199 nan 8.270 nan 0.000 0.437 157 A N 0.553 123.445 122.820 0.120 0.000 1.883 157 A HA -0.204 4.116 4.320 0.000 0.000 0.217 157 A C 2.043 179.725 177.584 0.163 0.000 1.186 157 A CA 1.840 54.014 52.037 0.228 0.000 0.624 157 A CB -0.621 18.489 19.000 0.184 0.000 0.822 157 A HN 0.584 nan 8.150 nan 0.000 0.444 158 E N -0.279 119.977 120.200 0.094 0.000 2.049 158 E HA -0.189 4.161 4.350 0.000 0.000 0.198 158 E C 2.373 178.994 176.600 0.036 0.000 1.007 158 E CA 1.135 57.573 56.400 0.063 0.000 0.809 158 E CB -0.383 29.342 29.700 0.042 0.000 0.749 158 E HN 0.618 nan 8.360 nan 0.000 0.450 159 A N 1.407 124.240 122.820 0.021 0.000 1.903 159 A HA -0.348 3.972 4.320 0.000 0.000 0.219 159 A C 2.117 179.678 177.584 -0.038 0.000 1.191 159 A CA 2.179 54.214 52.037 -0.005 0.000 0.638 159 A CB -0.719 18.277 19.000 -0.006 0.000 0.823 159 A HN 0.315 nan 8.150 nan 0.000 0.451 160 E N -0.207 119.943 120.200 -0.083 0.000 2.058 160 E HA -0.197 4.153 4.350 0.000 0.000 0.194 160 E C 1.808 178.311 176.600 -0.162 0.000 0.997 160 E CA 1.659 57.924 56.400 -0.225 0.000 0.801 160 E CB -0.248 29.110 29.700 -0.570 0.000 0.746 160 E HN 0.479 nan 8.360 nan 0.000 0.450 161 I N 0.881 121.420 120.570 -0.052 0.000 2.052 161 I HA -0.296 3.874 4.170 0.000 0.000 0.235 161 I C 2.554 178.676 176.117 0.009 0.000 1.046 161 I CA 1.599 62.910 61.300 0.018 0.000 1.308 161 I CB -1.862 36.180 38.000 0.070 0.000 1.031 161 I HN 0.308 nan 8.210 nan 0.000 0.395 162 Q N 1.288 121.095 119.800 0.012 0.000 2.156 162 Q HA -0.265 4.075 4.340 0.000 0.000 0.211 162 Q C 2.249 178.261 176.000 0.020 0.000 0.995 162 Q CA 2.223 58.036 55.803 0.018 0.000 0.877 162 Q CB -0.466 28.280 28.738 0.013 0.000 0.920 162 Q HN 0.435 nan 8.270 nan 0.000 0.416 163 K N -0.351 120.048 120.400 -0.001 0.000 2.020 163 K HA -0.204 4.116 4.320 0.000 0.000 0.212 163 K C 2.071 178.695 176.600 0.041 0.000 1.050 163 K CA 1.880 58.166 56.287 -0.001 0.000 0.929 163 K CB -0.415 32.061 32.500 -0.040 0.000 0.714 163 K HN 0.336 nan 8.250 nan 0.000 0.443 164 I N 1.094 121.696 120.570 0.054 0.000 2.091 164 I HA -0.350 3.820 4.170 0.000 0.000 0.239 164 I C 2.357 178.644 176.117 0.283 0.000 1.061 164 I CA 2.080 63.486 61.300 0.177 0.000 1.317 164 I CB -0.770 37.305 38.000 0.125 0.000 1.031 164 I HN 0.343 nan 8.210 nan 0.000 0.401 165 T N 0.151 114.792 114.554 0.145 0.000 2.597 165 T HA -0.259 4.091 4.350 0.000 0.000 0.267 165 T C 1.525 176.323 174.700 0.163 0.000 1.053 165 T CA 1.893 64.070 62.100 0.128 0.000 1.165 165 T CB -0.674 68.228 68.868 0.056 0.000 0.863 165 T HN 0.340 nan 8.240 nan 0.000 0.427 166 D N 1.446 121.908 120.400 0.103 0.000 2.116 166 D HA -0.124 4.516 4.640 0.000 0.000 0.193 166 D C 2.207 178.552 176.300 0.075 0.000 0.998 166 D CA 1.368 55.412 54.000 0.074 0.000 0.836 166 D CB -0.371 40.453 40.800 0.040 0.000 0.951 166 D HN 0.629 nan 8.370 nan 0.000 0.449 167 E N 0.089 120.334 120.200 0.075 0.000 2.023 167 E HA -0.167 4.183 4.350 0.000 0.000 0.196 167 E C 2.240 178.816 176.600 -0.039 0.000 1.003 167 E CA 0.800 57.188 56.400 -0.020 0.000 0.809 167 E CB -0.399 29.241 29.700 -0.100 0.000 0.755 167 E HN 0.231 nan 8.360 nan 0.000 0.449 168 F N 1.145 121.096 119.950 0.002 0.000 2.091 168 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 168 F C 2.370 178.177 175.800 0.012 0.000 1.103 168 F CA 0.914 58.919 58.000 0.009 0.000 1.228 168 F CB -0.414 38.595 39.000 0.014 0.000 0.984 168 F HN 0.041 nan 8.300 nan 0.000 0.477 169 I N 0.245 120.933 120.570 0.196 0.000 2.248 169 I HA -0.357 3.813 4.170 0.000 0.000 0.248 169 I C 2.619 178.776 176.117 0.066 0.000 1.107 169 I CA 1.673 63.041 61.300 0.112 0.000 1.373 169 I CB -1.771 36.279 38.000 0.083 0.000 1.055 169 I HN 0.135 nan 8.210 nan 0.000 0.418 170 A N 0.113 122.957 122.820 0.040 0.000 1.902 170 A HA -0.215 4.105 4.320 0.000 0.000 0.217 170 A C 2.390 179.972 177.584 -0.003 0.000 1.181 170 A CA 1.455 53.496 52.037 0.007 0.000 0.623 170 A CB -0.422 18.567 19.000 -0.017 0.000 0.818 170 A HN 0.212 nan 8.150 nan 0.000 0.443 171 K N -0.205 120.183 120.400 -0.020 0.000 2.026 171 K HA -0.055 4.265 4.320 0.000 0.000 0.208 171 K C 2.245 178.857 176.600 0.019 0.000 1.048 171 K CA 1.396 57.667 56.287 -0.027 0.000 0.929 171 K CB -0.599 31.854 32.500 -0.078 0.000 0.713 171 K HN 0.410 nan 8.250 nan 0.000 0.439 172 A N 1.504 124.356 122.820 0.053 0.000 1.972 172 A HA -0.173 4.147 4.320 0.000 0.000 0.219 172 A C 1.766 179.378 177.584 0.047 0.000 1.169 172 A CA 1.821 53.895 52.037 0.061 0.000 0.635 172 A CB -0.335 18.714 19.000 0.081 0.000 0.810 172 A HN 0.256 nan 8.150 nan 0.000 0.446 173 D N -0.788 119.635 120.400 0.038 0.000 2.084 173 D HA -0.162 4.478 4.640 0.000 0.000 0.194 173 D C 2.090 178.404 176.300 0.023 0.000 0.990 173 D CA 1.518 55.536 54.000 0.030 0.000 0.826 173 D CB -0.390 40.425 40.800 0.024 0.000 0.971 173 D HN 0.644 nan 8.370 nan 0.000 0.453 174 Q N -0.131 119.678 119.800 0.015 0.000 1.967 174 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 174 Q C 2.236 178.246 176.000 0.016 0.000 0.985 174 Q CA 0.970 56.779 55.803 0.010 0.000 0.839 174 Q CB -0.168 28.569 28.738 -0.001 0.000 0.906 174 Q HN 0.094 nan 8.270 nan 0.000 0.423 175 L N 0.710 121.944 121.223 0.020 0.000 2.034 175 L HA -0.275 4.065 4.340 0.000 0.000 0.217 175 L C 2.447 179.337 176.870 0.034 0.000 1.077 175 L CA 2.336 57.191 54.840 0.026 0.000 0.769 175 L CB -1.269 40.809 42.059 0.031 0.000 0.890 175 L HN 0.343 nan 8.230 nan 0.000 0.435 176 A N -1.248 121.597 122.820 0.040 0.000 1.933 176 A HA -0.217 4.103 4.320 0.000 0.000 0.218 176 A C 2.343 179.948 177.584 0.036 0.000 1.175 176 A CA 1.659 53.725 52.037 0.048 0.000 0.628 176 A CB -0.515 18.516 19.000 0.053 0.000 0.814 176 A HN 0.540 nan 8.150 nan 0.000 0.444 177 E N 0.601 120.818 120.200 0.027 0.000 2.047 177 E HA -0.204 4.146 4.350 0.000 0.000 0.191 177 E C 1.789 178.400 176.600 0.018 0.000 0.987 177 E CA 1.447 57.859 56.400 0.020 0.000 0.799 177 E CB -0.288 29.421 29.700 0.015 0.000 0.752 177 E HN 0.614 nan 8.360 nan 0.000 0.449 178 K N 0.665 121.076 120.400 0.018 0.000 2.026 178 K HA -0.177 4.143 4.320 0.000 0.000 0.208 178 K C 2.352 178.964 176.600 0.020 0.000 1.048 178 K CA 1.574 57.870 56.287 0.016 0.000 0.929 178 K CB -0.302 32.206 32.500 0.013 0.000 0.713 178 K HN -0.033 nan 8.250 nan 0.000 0.439 179 K N 2.162 122.578 120.400 0.026 0.000 2.074 179 K HA -0.221 4.099 4.320 0.000 0.000 0.209 179 K C 1.874 178.492 176.600 0.030 0.000 1.048 179 K CA 1.903 58.209 56.287 0.032 0.000 0.926 179 K CB -0.283 32.244 32.500 0.044 0.000 0.713 179 K HN 0.192 nan 8.250 nan 0.000 0.444 180 E N 0.038 120.255 120.200 0.028 0.000 2.058 180 E HA -0.230 4.120 4.350 0.000 0.000 0.194 180 E C 2.145 178.754 176.600 0.016 0.000 0.997 180 E CA 1.642 58.055 56.400 0.022 0.000 0.801 180 E CB -0.043 29.669 29.700 0.019 0.000 0.746 180 E HN 0.497 nan 8.360 nan 0.000 0.450 181 Q N 0.159 119.968 119.800 0.015 0.000 2.096 181 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 181 Q C 2.091 178.098 176.000 0.012 0.000 0.982 181 Q CA 1.733 57.543 55.803 0.011 0.000 0.850 181 Q CB -0.157 28.587 28.738 0.010 0.000 0.901 181 Q HN 0.352 nan 8.270 nan 0.000 0.422 182 E N 0.716 120.924 120.200 0.014 0.000 2.058 182 E HA -0.179 4.171 4.350 0.000 0.000 0.194 182 E C 1.958 178.567 176.600 0.014 0.000 0.997 182 E CA 1.173 57.582 56.400 0.015 0.000 0.801 182 E CB -0.121 29.590 29.700 0.018 0.000 0.746 182 E HN 0.372 nan 8.360 nan 0.000 0.450 183 I N 0.521 121.101 120.570 0.016 0.000 2.567 183 I HA -0.194 3.976 4.170 0.000 0.000 0.257 183 I C 1.638 177.761 176.117 0.010 0.000 1.184 183 I CA 1.024 62.332 61.300 0.014 0.000 1.451 183 I CB -0.230 37.779 38.000 0.015 0.000 1.089 183 I HN 0.121 nan 8.210 nan 0.000 0.441 184 L N 0.501 121.730 121.223 0.009 0.000 2.741 184 L HA 0.333 4.673 4.340 0.000 0.000 0.237 184 L C 0.842 177.716 176.870 0.007 0.000 1.178 184 L CA -0.352 54.492 54.840 0.007 0.000 0.973 184 L CB 0.178 42.240 42.059 0.006 0.000 1.255 184 L HN 0.125 nan 8.230 nan 0.000 0.498 185 G N 0.000 108.805 108.800 0.008 0.000 5.446 185 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 185 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 185 G CA 0.000 45.105 45.100 0.008 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925