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 1uj5_1_A DATA FIRST_RESID 3 DATA SEQUENCE RPLESYKKEA AHAAIAYVQD GMVVGLGTGS TARYAVLELA RRLREGELKG DATA SEQUENCE VVGVPTSRAT EELAKREGIP LVDLPPEGVD LAIDGADEIA PGLALIKGMG DATA SEQUENCE GALLREKIVE RVAKEFIVIA DHTKKVPVLG RGPVPVEIVP FGYRATLKAI DATA SEQUENCE ADLGGEPELR MDGDEFYFTD GGHLIADCRF GPIGDPLGLH RALLEIPGVV DATA SEQUENCE ETGLFVGMAT RALVAGPFGV EELLP 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.284 176.300 -0.026 0.000 0.893 3 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 3 R CB 0.000 30.309 30.300 0.015 0.000 0.687 4 P HA -0.014 nan 4.420 nan 0.000 0.216 4 P C 1.168 178.390 177.300 -0.131 0.000 1.150 4 P CA 0.816 63.868 63.100 -0.080 0.000 0.837 4 P CB 0.293 31.971 31.700 -0.036 0.000 0.786 5 L N -0.750 120.456 121.223 -0.028 0.000 2.376 5 L HA -0.076 4.263 4.340 -0.001 0.000 0.219 5 L C 2.219 179.088 176.870 -0.002 0.000 1.133 5 L CA 0.717 55.579 54.840 0.036 0.000 0.816 5 L CB -0.633 41.509 42.059 0.138 0.000 0.933 5 L HN -0.035 nan 8.230 nan 0.000 0.449 6 E N 0.487 120.673 120.200 -0.023 0.000 2.097 6 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 6 E C 2.375 178.867 176.600 -0.181 0.000 1.000 6 E CA 1.781 58.178 56.400 -0.005 0.000 0.804 6 E CB -0.316 29.418 29.700 0.057 0.000 0.740 6 E HN 0.592 nan 8.360 nan 0.000 0.454 7 S N 0.085 115.633 115.700 -0.253 0.000 2.383 7 S HA -0.182 4.288 4.470 -0.001 0.000 0.229 7 S C 2.185 176.652 174.600 -0.222 0.000 1.030 7 S CA 1.022 59.039 58.200 -0.306 0.000 1.002 7 S CB -0.924 62.067 63.200 -0.348 0.000 0.829 7 S HN 0.375 nan 8.310 nan 0.000 0.467 8 Y N 2.071 122.304 120.300 -0.111 0.000 2.200 8 Y HA -0.036 4.513 4.550 -0.002 0.000 0.290 8 Y C 2.801 178.642 175.900 -0.098 0.000 1.137 8 Y CA 0.968 59.022 58.100 -0.077 0.000 1.163 8 Y CB -0.217 38.249 38.460 0.010 0.000 0.988 8 Y HN 0.215 nan 8.280 nan 0.000 0.518 9 K N 0.635 121.071 120.400 0.061 0.000 2.009 9 K HA -0.253 4.067 4.320 -0.001 0.000 0.210 9 K C 2.094 178.595 176.600 -0.165 0.000 1.049 9 K CA 1.800 58.105 56.287 0.030 0.000 0.929 9 K CB -0.208 32.394 32.500 0.169 0.000 0.714 9 K HN 0.141 nan 8.250 nan 0.000 0.440 10 K N 1.344 121.364 120.400 -0.634 0.000 2.057 10 K HA -0.228 4.091 4.320 -0.001 0.000 0.207 10 K C 2.127 178.442 176.600 -0.474 0.000 1.049 10 K CA 1.687 57.466 56.287 -0.847 0.000 0.931 10 K CB 0.028 31.848 32.500 -1.133 0.000 0.714 10 K HN 0.149 nan 8.250 nan 0.000 0.440 11 E N -0.188 119.827 120.200 -0.308 0.000 2.077 11 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 11 E C 1.760 178.344 176.600 -0.027 0.000 0.989 11 E CA 1.123 57.429 56.400 -0.156 0.000 0.800 11 E CB -0.128 29.543 29.700 -0.047 0.000 0.746 11 E HN 0.433 nan 8.360 nan 0.000 0.452 12 A N 1.203 124.025 122.820 0.003 0.000 1.877 12 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 12 A C 2.416 180.049 177.584 0.081 0.000 1.186 12 A CA 1.834 53.897 52.037 0.043 0.000 0.620 12 A CB -0.881 18.144 19.000 0.042 0.000 0.822 12 A HN 0.422 nan 8.150 nan 0.000 0.443 13 A N -0.650 122.233 122.820 0.105 0.000 1.865 13 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 13 A C 1.985 179.722 177.584 0.254 0.000 1.191 13 A CA 1.714 53.864 52.037 0.188 0.000 0.623 13 A CB -1.199 17.965 19.000 0.274 0.000 0.826 13 A HN 0.760 nan 8.150 nan 0.000 0.444 14 H N -0.908 118.195 119.070 0.055 0.000 2.421 14 H HA -0.064 4.491 4.556 -0.001 0.000 0.298 14 H C 2.503 177.876 175.328 0.075 0.000 1.087 14 H CA 0.678 56.761 56.048 0.057 0.000 1.330 14 H CB -0.003 29.777 29.762 0.031 0.000 1.388 14 H HN 0.587 nan 8.280 nan 0.000 0.526 15 A N 1.297 124.241 122.820 0.206 0.000 1.933 15 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 15 A C 2.613 180.347 177.584 0.250 0.000 1.175 15 A CA 1.335 53.483 52.037 0.185 0.000 0.628 15 A CB -0.699 18.389 19.000 0.146 0.000 0.814 15 A HN 0.454 nan 8.150 nan 0.000 0.444 16 A N -0.090 122.843 122.820 0.189 0.000 1.969 16 A HA -0.027 4.292 4.320 -0.001 0.000 0.218 16 A C 1.862 179.587 177.584 0.235 0.000 1.169 16 A CA 1.446 53.583 52.037 0.166 0.000 0.635 16 A CB -0.454 18.581 19.000 0.058 0.000 0.810 16 A HN 0.405 nan 8.150 nan 0.000 0.445 17 I N 0.134 120.804 120.570 0.167 0.000 2.567 17 I HA -0.207 3.963 4.170 -0.001 0.000 0.257 17 I C 2.662 178.851 176.117 0.119 0.000 1.184 17 I CA 1.182 62.550 61.300 0.113 0.000 1.451 17 I CB -1.579 36.441 38.000 0.032 0.000 1.089 17 I HN 0.363 nan 8.210 nan 0.000 0.441 18 A N -0.453 122.456 122.820 0.148 0.000 2.121 18 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 18 A C 1.885 179.457 177.584 -0.020 0.000 1.154 18 A CA 0.921 52.981 52.037 0.039 0.000 0.679 18 A CB -0.698 18.292 19.000 -0.017 0.000 0.795 18 A HN 0.401 nan 8.150 nan 0.000 0.458 19 Y N -0.731 119.582 120.300 0.022 0.000 2.511 19 Y HA 0.156 4.705 4.550 -0.002 0.000 0.279 19 Y C 0.789 176.703 175.900 0.024 0.000 1.157 19 Y CA -0.252 57.862 58.100 0.023 0.000 1.300 19 Y CB -0.088 38.389 38.460 0.028 0.000 1.052 19 Y HN -0.009 nan 8.280 nan 0.000 0.529 20 V N 2.195 122.201 119.914 0.153 0.000 2.555 20 V HA 0.068 4.187 4.120 -0.001 0.000 0.286 20 V C -0.091 176.036 176.094 0.055 0.000 1.044 20 V CA -0.492 61.866 62.300 0.096 0.000 1.026 20 V CB 0.765 32.632 31.823 0.073 0.000 0.981 20 V HN 0.217 nan 8.190 nan 0.000 0.480 21 Q N 2.170 121.999 119.800 0.048 0.000 2.297 21 Q HA 0.393 4.733 4.340 -0.001 0.000 0.268 21 Q C -0.925 175.090 176.000 0.025 0.000 1.045 21 Q CA -1.063 54.757 55.803 0.029 0.000 0.861 21 Q CB 1.609 30.364 28.738 0.028 0.000 1.344 21 Q HN 0.626 nan 8.270 nan 0.000 0.452 22 D N 0.344 120.754 120.400 0.016 0.000 2.472 22 D HA 0.081 4.720 4.640 -0.001 0.000 0.237 22 D C 1.051 177.361 176.300 0.016 0.000 1.141 22 D CA 1.644 55.653 54.000 0.014 0.000 0.875 22 D CB 0.669 41.475 40.800 0.009 0.000 1.192 22 D HN 0.861 nan 8.370 nan 0.000 0.450 23 G N 1.399 110.209 108.800 0.016 0.000 2.184 23 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.264 23 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.264 23 G C 0.542 175.453 174.900 0.019 0.000 0.975 23 G CA 0.322 45.431 45.100 0.016 0.000 0.642 23 G HN 0.462 nan 8.290 nan 0.000 0.536 24 M N 0.250 119.865 119.600 0.024 0.000 2.240 24 M HA 0.401 4.881 4.480 -0.001 0.000 0.333 24 M C 0.529 176.845 176.300 0.026 0.000 1.110 24 M CA -0.014 55.303 55.300 0.029 0.000 1.173 24 M CB 1.311 33.935 32.600 0.039 0.000 1.458 24 M HN -0.088 nan 8.290 nan 0.000 0.458 25 V N 3.561 123.490 119.914 0.026 0.000 2.350 25 V HA 0.316 4.435 4.120 -0.001 0.000 0.276 25 V C -0.268 175.843 176.094 0.027 0.000 1.028 25 V CA -0.565 61.749 62.300 0.022 0.000 0.860 25 V CB 1.331 33.164 31.823 0.017 0.000 0.990 25 V HN 0.562 nan 8.190 nan 0.000 0.453 26 V N 4.000 123.931 119.914 0.028 0.000 2.495 26 V HA 0.626 4.745 4.120 -0.001 0.000 0.298 26 V C 0.760 176.871 176.094 0.029 0.000 1.031 26 V CA -0.562 61.759 62.300 0.035 0.000 0.871 26 V CB 1.905 33.754 31.823 0.043 0.000 0.988 26 V HN 0.904 nan 8.190 nan 0.000 0.432 27 G N 4.855 113.671 108.800 0.027 0.000 2.349 27 G HA2 0.527 4.486 3.960 -0.001 0.000 0.281 27 G HA3 0.527 4.486 3.960 -0.001 0.000 0.281 27 G C -0.541 174.378 174.900 0.031 0.000 1.182 27 G CA -0.391 44.718 45.100 0.015 0.000 0.899 27 G HN 0.629 nan 8.290 nan 0.000 0.455 28 L N 3.441 124.681 121.223 0.029 0.000 2.255 28 L HA 0.415 4.754 4.340 -0.001 0.000 0.289 28 L C 1.304 178.196 176.870 0.037 0.000 1.046 28 L CA -0.847 54.015 54.840 0.037 0.000 0.816 28 L CB 1.124 43.203 42.059 0.032 0.000 1.197 28 L HN 0.621 nan 8.230 nan 0.000 0.427 29 G N 2.415 111.245 108.800 0.050 0.000 2.631 29 G HA2 0.382 4.341 3.960 -0.001 0.000 0.271 29 G HA3 0.382 4.341 3.960 -0.001 0.000 0.271 29 G C -0.246 174.676 174.900 0.037 0.000 1.302 29 G CA -0.129 45.000 45.100 0.048 0.000 1.002 29 G HN 0.493 nan 8.290 nan 0.000 0.519 30 T N -1.010 113.563 114.554 0.031 0.000 2.908 30 T HA 0.743 5.092 4.350 -0.001 0.000 0.290 30 T C 0.239 174.949 174.700 0.015 0.000 1.034 30 T CA 0.636 62.751 62.100 0.025 0.000 1.010 30 T CB 1.615 70.503 68.868 0.033 0.000 1.068 30 T HN 1.929 nan 8.240 nan 0.000 0.481 31 G N 0.893 109.697 108.800 0.006 0.000 2.440 31 G HA2 0.043 4.003 3.960 -0.001 0.000 0.684 31 G HA3 0.043 4.003 3.960 -0.001 0.000 0.684 31 G C 0.764 175.655 174.900 -0.016 0.000 1.309 31 G CA 0.167 45.267 45.100 -0.001 0.000 0.931 31 G HN 1.056 nan 8.290 nan 0.000 0.612 32 S N -1.261 114.426 115.700 -0.020 0.000 2.382 32 S HA -0.106 4.363 4.470 -0.001 0.000 0.228 32 S C 2.209 176.795 174.600 -0.024 0.000 1.027 32 S CA 2.669 60.832 58.200 -0.062 0.000 0.991 32 S CB -0.543 62.641 63.200 -0.027 0.000 0.823 32 S HN 1.175 nan 8.310 nan 0.000 0.469 33 T N 2.632 117.241 114.554 0.091 0.000 2.812 33 T HA 0.183 4.532 4.350 -0.001 0.000 0.264 33 T C 2.233 177.035 174.700 0.171 0.000 1.042 33 T CA 1.236 63.460 62.100 0.207 0.000 1.140 33 T CB -0.802 68.152 68.868 0.144 0.000 0.870 33 T HN 0.619 nan 8.240 nan 0.000 0.445 34 A N 1.613 124.485 122.820 0.087 0.000 2.019 34 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 34 A C 2.274 179.893 177.584 0.059 0.000 1.164 34 A CA 1.639 53.722 52.037 0.077 0.000 0.644 34 A CB -0.587 18.443 19.000 0.051 0.000 0.805 34 A HN 0.422 nan 8.150 nan 0.000 0.449 35 R N -1.644 118.853 120.500 -0.006 0.000 2.081 35 R HA -0.164 4.175 4.340 -0.001 0.000 0.235 35 R C 1.797 178.073 176.300 -0.040 0.000 1.131 35 R CA 1.813 57.870 56.100 -0.073 0.000 0.960 35 R CB -0.435 29.748 30.300 -0.195 0.000 0.856 35 R HN 0.636 nan 8.270 nan 0.000 0.436 36 Y N -0.132 120.211 120.300 0.071 0.000 2.224 36 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 36 Y C 2.458 178.442 175.900 0.140 0.000 1.146 36 Y CA 0.952 59.118 58.100 0.110 0.000 1.182 36 Y CB -0.125 38.398 38.460 0.106 0.000 0.983 36 Y HN 0.267 nan 8.280 nan 0.000 0.524 37 A N -0.457 122.523 122.820 0.267 0.000 1.898 37 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 37 A C 2.332 179.981 177.584 0.107 0.000 1.181 37 A CA 1.770 53.915 52.037 0.179 0.000 0.620 37 A CB -1.139 17.946 19.000 0.143 0.000 0.819 37 A HN 0.235 nan 8.150 nan 0.000 0.442 38 V N 0.149 120.114 119.914 0.085 0.000 2.343 38 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 38 V C 2.573 178.695 176.094 0.047 0.000 1.051 38 V CA 1.941 64.273 62.300 0.052 0.000 1.036 38 V CB -0.736 31.108 31.823 0.035 0.000 0.654 38 V HN 0.560 nan 8.190 nan 0.000 0.451 39 L N -0.222 121.040 121.223 0.065 0.000 2.046 39 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 39 L C 2.656 179.555 176.870 0.050 0.000 1.077 39 L CA 1.847 56.726 54.840 0.066 0.000 0.747 39 L CB -0.518 41.603 42.059 0.102 0.000 0.896 39 L HN 0.362 nan 8.230 nan 0.000 0.432 40 E N 0.582 120.807 120.200 0.041 0.000 2.072 40 E HA -0.231 4.118 4.350 -0.001 0.000 0.191 40 E C 1.972 178.529 176.600 -0.071 0.000 0.985 40 E CA 1.089 57.430 56.400 -0.099 0.000 0.801 40 E CB -0.269 29.216 29.700 -0.359 0.000 0.750 40 E HN 0.260 nan 8.360 nan 0.000 0.452 41 L N 0.279 121.489 121.223 -0.021 0.000 2.046 41 L HA -0.001 4.338 4.340 -0.001 0.000 0.208 41 L C 2.156 179.025 176.870 -0.002 0.000 1.077 41 L CA 2.291 57.128 54.840 -0.005 0.000 0.747 41 L CB -1.037 41.034 42.059 0.020 0.000 0.896 41 L HN 0.160 nan 8.230 nan 0.000 0.432 42 A N -0.273 122.551 122.820 0.006 0.000 1.877 42 A HA -0.228 4.091 4.320 -0.001 0.000 0.216 42 A C 2.558 180.144 177.584 0.003 0.000 1.186 42 A CA 1.715 53.757 52.037 0.008 0.000 0.620 42 A CB -0.683 18.326 19.000 0.014 0.000 0.822 42 A HN 0.520 nan 8.150 nan 0.000 0.443 43 R N -0.373 120.126 120.500 -0.002 0.000 2.080 43 R HA -0.151 4.188 4.340 -0.001 0.000 0.236 43 R C 2.422 178.716 176.300 -0.011 0.000 1.137 43 R CA 1.768 57.865 56.100 -0.005 0.000 0.943 43 R CB -0.284 30.010 30.300 -0.010 0.000 0.846 43 R HN 0.526 nan 8.270 nan 0.000 0.431 44 R N 0.190 120.677 120.500 -0.022 0.000 2.096 44 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 44 R C 2.420 178.715 176.300 -0.007 0.000 1.127 44 R CA 1.340 57.429 56.100 -0.018 0.000 0.968 44 R CB -0.320 29.964 30.300 -0.026 0.000 0.861 44 R HN 0.305 nan 8.270 nan 0.000 0.440 45 L N 0.115 121.337 121.223 -0.003 0.000 2.056 45 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 45 L C 2.593 179.465 176.870 0.003 0.000 1.078 45 L CA 1.324 56.165 54.840 0.002 0.000 0.749 45 L CB -0.291 41.772 42.059 0.006 0.000 0.901 45 L HN 0.164 nan 8.230 nan 0.000 0.433 46 R N -0.223 120.279 120.500 0.003 0.000 2.092 46 R HA -0.104 4.236 4.340 -0.001 0.000 0.231 46 R C 1.707 178.009 176.300 0.003 0.000 1.119 46 R CA 0.867 56.969 56.100 0.004 0.000 0.970 46 R CB -0.076 30.227 30.300 0.005 0.000 0.864 46 R HN 0.334 nan 8.270 nan 0.000 0.440 47 E N -0.462 119.738 120.200 0.001 0.000 2.489 47 E HA 0.041 4.391 4.350 -0.001 0.000 0.193 47 E C 0.970 177.570 176.600 0.000 0.000 1.057 47 E CA 0.588 56.989 56.400 0.001 0.000 0.866 47 E CB 0.574 30.274 29.700 -0.000 0.000 0.916 47 E HN 0.526 nan 8.360 nan 0.000 0.500 48 G N 1.981 110.782 108.800 0.000 0.000 2.153 48 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.252 48 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.252 48 G C 0.788 175.687 174.900 -0.001 0.000 0.994 48 G CA 0.692 45.792 45.100 0.001 0.000 0.698 48 G HN 0.376 nan 8.290 nan 0.000 0.521 49 E N -0.966 119.232 120.200 -0.003 0.000 2.274 49 E HA 0.259 4.608 4.350 -0.001 0.000 0.194 49 E C 1.127 177.725 176.600 -0.003 0.000 0.996 49 E CA 0.536 56.934 56.400 -0.004 0.000 0.840 49 E CB 0.204 29.898 29.700 -0.009 0.000 0.772 49 E HN 0.590 nan 8.360 nan 0.000 0.491 50 L N 0.109 121.331 121.223 -0.001 0.000 2.376 50 L HA 0.457 4.797 4.340 -0.001 0.000 0.258 50 L C -0.991 175.882 176.870 0.004 0.000 1.013 50 L CA -0.989 53.853 54.840 0.003 0.000 0.822 50 L CB 2.235 44.297 42.059 0.005 0.000 1.388 50 L HN -0.139 nan 8.230 nan 0.000 0.413 51 K N -0.700 119.704 120.400 0.007 0.000 2.556 51 K HA 0.681 5.001 4.320 -0.001 0.000 0.274 51 K C 0.232 176.838 176.600 0.009 0.000 0.966 51 K CA -0.295 55.996 56.287 0.007 0.000 0.865 51 K CB 1.869 34.373 32.500 0.005 0.000 1.444 51 K HN 0.627 nan 8.250 nan 0.000 0.433 52 G N 0.052 108.857 108.800 0.009 0.000 2.166 52 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.260 52 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.260 52 G C -0.135 174.772 174.900 0.012 0.000 0.986 52 G CA 0.296 45.402 45.100 0.010 0.000 0.683 52 G HN 0.423 nan 8.290 nan 0.000 0.527 53 V N 1.042 120.964 119.914 0.014 0.000 2.498 53 V HA 0.577 4.696 4.120 -0.001 0.000 0.279 53 V C 0.899 177.003 176.094 0.016 0.000 1.048 53 V CA -0.047 62.263 62.300 0.017 0.000 0.967 53 V CB 1.483 33.318 31.823 0.020 0.000 0.988 53 V HN 1.029 nan 8.190 nan 0.000 0.473 54 V N 2.329 122.253 119.914 0.017 0.000 2.769 54 V HA 1.059 5.178 4.120 -0.001 0.000 0.312 54 V C 0.165 176.269 176.094 0.018 0.000 1.061 54 V CA -0.360 61.949 62.300 0.015 0.000 0.931 54 V CB 1.631 33.462 31.823 0.013 0.000 1.010 54 V HN 0.893 nan 8.190 nan 0.000 0.433 55 G N 1.076 109.886 108.800 0.017 0.000 2.511 55 G HA2 0.654 4.613 3.960 -0.001 0.000 0.318 55 G HA3 0.654 4.613 3.960 -0.001 0.000 0.318 55 G C -1.367 173.542 174.900 0.015 0.000 1.210 55 G CA -0.913 44.198 45.100 0.018 0.000 0.969 55 G HN 1.079 nan 8.290 nan 0.000 0.484 56 V N 2.917 122.840 119.914 0.015 0.000 2.349 56 V HA 0.364 4.483 4.120 -0.001 0.000 0.284 56 V C -2.024 174.078 176.094 0.013 0.000 1.014 56 V CA -1.422 60.885 62.300 0.011 0.000 0.826 56 V CB 1.788 33.615 31.823 0.007 0.000 1.009 56 V HN 0.672 nan 8.190 nan 0.000 0.431 57 P HA 0.130 nan 4.420 nan 0.000 0.271 57 P C 0.699 178.011 177.300 0.020 0.000 1.216 57 P CA 0.041 63.152 63.100 0.018 0.000 0.771 57 P CB 1.166 32.876 31.700 0.017 0.000 0.864 58 T N -1.381 113.188 114.554 0.025 0.000 3.107 58 T HA 0.169 4.518 4.350 -0.001 0.000 0.249 58 T C 0.669 175.394 174.700 0.042 0.000 1.096 58 T CA -0.013 62.106 62.100 0.032 0.000 1.012 58 T CB -0.461 68.427 68.868 0.033 0.000 0.977 58 T HN 0.619 nan 8.240 nan 0.000 0.527 59 S N -0.606 115.116 115.700 0.037 0.000 2.567 59 S HA 0.501 4.970 4.470 -0.001 0.000 0.270 59 S C 0.264 174.882 174.600 0.031 0.000 1.152 59 S CA -1.234 56.990 58.200 0.042 0.000 0.835 59 S CB 1.744 64.975 63.200 0.051 0.000 1.115 59 S HN 0.081 nan 8.310 nan 0.000 0.459 60 R N 0.607 121.124 120.500 0.029 0.000 2.115 60 R HA 0.031 4.370 4.340 -0.001 0.000 0.230 60 R C 2.428 178.740 176.300 0.020 0.000 1.111 60 R CA 1.492 57.603 56.100 0.020 0.000 0.976 60 R CB -0.738 29.570 30.300 0.014 0.000 0.870 60 R HN 0.791 nan 8.270 nan 0.000 0.445 61 A N 0.275 123.111 122.820 0.028 0.000 1.933 61 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 61 A C 2.087 179.682 177.584 0.017 0.000 1.175 61 A CA 1.769 53.820 52.037 0.024 0.000 0.628 61 A CB -0.614 18.405 19.000 0.032 0.000 0.814 61 A HN 0.227 nan 8.150 nan 0.000 0.444 62 T N -0.700 113.866 114.554 0.020 0.000 2.857 62 T HA -0.095 4.254 4.350 -0.001 0.000 0.266 62 T C 1.852 176.562 174.700 0.015 0.000 1.048 62 T CA 1.331 63.441 62.100 0.017 0.000 1.139 62 T CB -0.151 68.730 68.868 0.022 0.000 0.874 62 T HN 0.734 nan 8.240 nan 0.000 0.455 63 E N 1.215 121.424 120.200 0.016 0.000 2.058 63 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 63 E C 1.936 178.542 176.600 0.010 0.000 0.997 63 E CA 1.414 57.822 56.400 0.013 0.000 0.801 63 E CB -0.018 29.689 29.700 0.012 0.000 0.746 63 E HN 0.576 nan 8.360 nan 0.000 0.450 64 E N 0.283 120.488 120.200 0.010 0.000 2.077 64 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 64 E C 2.173 178.777 176.600 0.006 0.000 0.989 64 E CA 1.082 57.486 56.400 0.007 0.000 0.800 64 E CB -0.142 29.562 29.700 0.007 0.000 0.746 64 E HN 0.234 nan 8.360 nan 0.000 0.452 65 L N 0.938 122.165 121.223 0.006 0.000 2.027 65 L HA -0.097 4.242 4.340 -0.001 0.000 0.206 65 L C 2.200 179.074 176.870 0.007 0.000 1.074 65 L CA 2.004 56.846 54.840 0.004 0.000 0.745 65 L CB -0.611 41.448 42.059 -0.001 0.000 0.898 65 L HN 0.056 nan 8.230 nan 0.000 0.433 66 A N -0.386 122.440 122.820 0.010 0.000 1.883 66 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 66 A C 2.334 179.924 177.584 0.010 0.000 1.186 66 A CA 2.120 54.164 52.037 0.012 0.000 0.624 66 A CB -0.566 18.442 19.000 0.014 0.000 0.822 66 A HN 0.531 nan 8.150 nan 0.000 0.444 67 K N -0.962 119.444 120.400 0.009 0.000 2.097 67 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 67 K C 2.342 178.947 176.600 0.007 0.000 1.049 67 K CA 1.410 57.702 56.287 0.008 0.000 0.933 67 K CB -0.164 32.340 32.500 0.007 0.000 0.717 67 K HN 0.469 nan 8.250 nan 0.000 0.442 68 R N 1.238 121.742 120.500 0.007 0.000 2.115 68 R HA -0.109 4.230 4.340 -0.001 0.000 0.230 68 R C 1.292 177.596 176.300 0.007 0.000 1.111 68 R CA 1.204 57.307 56.100 0.006 0.000 0.976 68 R CB 0.209 30.512 30.300 0.005 0.000 0.870 68 R HN 0.083 nan 8.270 nan 0.000 0.445 69 E N -0.917 119.288 120.200 0.009 0.000 2.489 69 E HA 0.060 4.410 4.350 -0.001 0.000 0.193 69 E C 0.840 177.446 176.600 0.010 0.000 1.057 69 E CA 0.757 57.164 56.400 0.011 0.000 0.866 69 E CB 0.958 30.666 29.700 0.013 0.000 0.916 69 E HN 0.622 nan 8.360 nan 0.000 0.500 70 G N 1.510 110.316 108.800 0.009 0.000 2.176 70 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.232 70 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.232 70 G C 0.344 175.249 174.900 0.009 0.000 0.986 70 G CA -0.077 45.028 45.100 0.008 0.000 0.643 70 G HN 0.252 nan 8.290 nan 0.000 0.522 71 I N 3.489 124.066 120.570 0.010 0.000 2.396 71 I HA 0.263 4.432 4.170 -0.001 0.000 0.289 71 I C -1.498 174.626 176.117 0.011 0.000 1.056 71 I CA -1.971 59.336 61.300 0.011 0.000 1.365 71 I CB 1.045 39.053 38.000 0.014 0.000 1.407 71 I HN -0.048 nan 8.210 nan 0.000 0.509 72 P HA 0.238 nan 4.420 nan 0.000 0.276 72 P C -0.868 176.438 177.300 0.010 0.000 1.235 72 P CA -0.052 63.053 63.100 0.009 0.000 0.772 72 P CB 1.073 32.779 31.700 0.008 0.000 0.871 73 L N 3.212 124.440 121.223 0.009 0.000 2.334 73 L HA 0.733 5.073 4.340 -0.001 0.000 0.270 73 L C 0.639 177.514 176.870 0.008 0.000 1.018 73 L CA -1.135 53.711 54.840 0.009 0.000 0.811 73 L CB 1.853 43.918 42.059 0.009 0.000 1.271 73 L HN 0.260 nan 8.230 nan 0.000 0.443 74 V N -3.054 116.865 119.914 0.008 0.000 3.188 74 V HA 0.542 4.662 4.120 -0.001 0.000 0.305 74 V C -1.117 174.981 176.094 0.006 0.000 1.232 74 V CA -1.048 61.256 62.300 0.007 0.000 1.043 74 V CB 2.113 33.940 31.823 0.007 0.000 1.068 74 V HN 0.561 nan 8.190 nan 0.000 0.439 75 D N 1.325 121.728 120.400 0.005 0.000 2.344 75 D HA 0.346 4.985 4.640 -0.001 0.000 0.244 75 D C -0.056 176.246 176.300 0.004 0.000 1.134 75 D CA -0.040 53.962 54.000 0.004 0.000 0.930 75 D CB 1.520 42.322 40.800 0.003 0.000 1.175 75 D HN 0.703 nan 8.370 nan 0.000 0.437 76 L N 3.307 124.532 121.223 0.003 0.000 2.597 76 L HA 0.160 4.499 4.340 -0.001 0.000 0.271 76 L C -2.246 174.625 176.870 0.001 0.000 1.157 76 L CA -0.707 54.134 54.840 0.001 0.000 0.928 76 L CB -0.236 41.822 42.059 -0.002 0.000 1.216 76 L HN 0.132 nan 8.230 nan 0.000 0.481 77 P HA 0.168 nan 4.420 nan 0.000 0.269 77 P C -2.140 175.160 177.300 0.000 0.000 1.215 77 P CA -1.006 62.095 63.100 0.002 0.000 0.780 77 P CB 0.142 31.844 31.700 0.004 0.000 0.898 78 P HA -0.210 nan 4.420 nan 0.000 0.216 78 P C 1.181 178.481 177.300 -0.000 0.000 1.150 78 P CA 1.427 64.527 63.100 -0.000 0.000 0.843 78 P CB -0.181 31.519 31.700 0.001 0.000 0.787 79 E N -0.347 119.854 120.200 0.001 0.000 2.482 79 E HA 0.073 4.422 4.350 -0.001 0.000 0.196 79 E C 1.104 177.705 176.600 0.002 0.000 1.047 79 E CA 0.988 57.389 56.400 0.003 0.000 0.869 79 E CB -0.658 29.046 29.700 0.005 0.000 0.836 79 E HN 0.175 nan 8.360 nan 0.000 0.520 80 G N 0.646 109.446 108.800 -0.000 0.000 2.545 80 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.216 80 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.216 80 G C -0.167 174.734 174.900 0.002 0.000 1.314 80 G CA 0.174 45.272 45.100 -0.003 0.000 0.906 80 G HN 0.765 nan 8.290 nan 0.000 0.563 81 V N -2.675 117.240 119.914 0.002 0.000 2.919 81 V HA 0.809 4.928 4.120 -0.001 0.000 0.316 81 V C 0.865 176.971 176.094 0.021 0.000 1.077 81 V CA 0.381 62.687 62.300 0.010 0.000 0.977 81 V CB 1.921 33.748 31.823 0.007 0.000 1.039 81 V HN 0.719 nan 8.190 nan 0.000 0.441 82 D N 0.878 121.296 120.400 0.029 0.000 2.123 82 D HA 0.111 4.750 4.640 -0.001 0.000 0.200 82 D C 0.221 176.554 176.300 0.055 0.000 0.976 82 D CA 1.633 55.657 54.000 0.040 0.000 0.831 82 D CB 0.509 41.333 40.800 0.040 0.000 0.974 82 D HN 0.457 nan 8.370 nan 0.000 0.469 83 L N -0.618 120.639 121.223 0.057 0.000 2.445 83 L HA 0.597 4.936 4.340 -0.001 0.000 0.262 83 L C -1.961 174.953 176.870 0.073 0.000 0.974 83 L CA -0.871 54.015 54.840 0.076 0.000 0.822 83 L CB 2.212 44.323 42.059 0.086 0.000 1.339 83 L HN -0.125 nan 8.230 nan 0.000 0.409 84 A N 5.440 128.326 122.820 0.109 0.000 2.374 84 A HA 0.867 5.186 4.320 -0.001 0.000 0.305 84 A C -1.261 176.450 177.584 0.213 0.000 1.053 84 A CA -0.380 51.723 52.037 0.110 0.000 0.726 84 A CB 0.925 19.928 19.000 0.005 0.000 1.229 84 A HN 0.642 nan 8.150 nan 0.000 0.431 85 I N 1.881 122.546 120.570 0.158 0.000 2.465 85 I HA 0.566 4.735 4.170 -0.001 0.000 0.291 85 I C -0.979 175.234 176.117 0.161 0.000 1.014 85 I CA -0.372 61.020 61.300 0.153 0.000 1.093 85 I CB 2.277 40.334 38.000 0.094 0.000 1.267 85 I HN 0.688 nan 8.210 nan 0.000 0.431 86 D N 2.852 123.363 120.400 0.184 0.000 2.694 86 D HA 0.497 5.136 4.640 -0.001 0.000 0.260 86 D C -0.610 175.739 176.300 0.082 0.000 1.250 86 D CA -0.159 53.927 54.000 0.144 0.000 0.763 86 D CB 2.216 43.135 40.800 0.197 0.000 1.311 86 D HN 0.597 nan 8.370 nan 0.000 0.420 87 G N -0.561 108.262 108.800 0.038 0.000 2.532 87 G HA2 0.804 4.763 3.960 -0.001 0.000 0.291 87 G HA3 0.804 4.763 3.960 -0.001 0.000 0.291 87 G C -0.993 173.877 174.900 -0.050 0.000 1.349 87 G CA 0.066 45.165 45.100 -0.001 0.000 1.038 87 G HN 0.660 nan 8.290 nan 0.000 0.518 88 A N -1.634 121.147 122.820 -0.065 0.000 2.612 88 A HA 0.610 4.929 4.320 -0.001 0.000 0.293 88 A C 0.001 177.544 177.584 -0.069 0.000 1.075 88 A CA -0.383 51.592 52.037 -0.104 0.000 0.680 88 A CB 1.145 20.069 19.000 -0.126 0.000 1.279 88 A HN 0.402 nan 8.150 nan 0.000 0.411 89 D N 0.250 120.609 120.400 -0.068 0.000 2.240 89 D HA 0.101 4.741 4.640 -0.001 0.000 0.206 89 D C -0.055 176.224 176.300 -0.035 0.000 0.963 89 D CA 1.314 55.290 54.000 -0.040 0.000 0.863 89 D CB 0.557 41.341 40.800 -0.028 0.000 0.973 89 D HN 0.660 nan 8.370 nan 0.000 0.501 90 E N -0.117 120.060 120.200 -0.039 0.000 2.343 90 E HA 0.506 4.855 4.350 -0.001 0.000 0.278 90 E C -0.866 175.710 176.600 -0.040 0.000 0.910 90 E CA -0.420 55.961 56.400 -0.032 0.000 0.757 90 E CB 2.958 32.649 29.700 -0.014 0.000 1.218 90 E HN -0.106 nan 8.360 nan 0.000 0.435 91 I N 2.092 122.636 120.570 -0.042 0.000 2.439 91 I HA 0.584 4.753 4.170 -0.001 0.000 0.285 91 I C -0.410 175.684 176.117 -0.037 0.000 1.021 91 I CA -0.596 60.675 61.300 -0.049 0.000 1.091 91 I CB 1.682 39.643 38.000 -0.064 0.000 1.242 91 I HN 0.496 nan 8.210 nan 0.000 0.439 92 A N 7.225 130.028 122.820 -0.029 0.000 2.313 92 A HA 0.904 5.223 4.320 -0.001 0.000 0.323 92 A C -2.701 174.867 177.584 -0.026 0.000 1.133 92 A CA -1.966 50.057 52.037 -0.023 0.000 0.847 92 A CB 0.740 19.732 19.000 -0.013 0.000 1.308 92 A HN 0.388 nan 8.150 nan 0.000 0.475 93 P HA 0.223 nan 4.420 nan 0.000 0.264 93 P C 0.948 178.235 177.300 -0.022 0.000 1.179 93 P CA 2.365 65.451 63.100 -0.024 0.000 0.763 93 P CB 0.468 32.156 31.700 -0.020 0.000 0.806 94 G N 2.405 111.190 108.800 -0.025 0.000 2.176 94 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.253 94 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.253 94 G C 0.430 175.314 174.900 -0.026 0.000 0.979 94 G CA -0.029 45.059 45.100 -0.021 0.000 0.641 94 G HN 0.622 nan 8.290 nan 0.000 0.530 95 L N -2.199 119.001 121.223 -0.038 0.000 3.608 95 L HA -0.154 4.185 4.340 -0.001 0.000 0.422 95 L C 1.075 177.927 176.870 -0.029 0.000 1.260 95 L CA 0.330 55.136 54.840 -0.056 0.000 0.889 95 L CB -2.136 39.868 42.059 -0.092 0.000 1.821 95 L HN 1.496 nan 8.230 nan 0.000 0.884 96 A N 0.942 123.757 122.820 -0.009 0.000 2.363 96 A HA 0.782 5.101 4.320 -0.001 0.000 0.270 96 A C 0.080 177.676 177.584 0.019 0.000 1.121 96 A CA -0.189 51.860 52.037 0.019 0.000 0.800 96 A CB 0.616 19.623 19.000 0.011 0.000 1.052 96 A HN 0.387 nan 8.150 nan 0.000 0.493 97 L N 1.624 122.885 121.223 0.063 0.000 2.309 97 L HA 0.665 5.004 4.340 -0.001 0.000 0.261 97 L C -0.614 176.299 176.870 0.071 0.000 1.021 97 L CA -0.633 54.225 54.840 0.031 0.000 0.823 97 L CB 1.857 43.898 42.059 -0.030 0.000 1.366 97 L HN 0.531 nan 8.230 nan 0.000 0.423 98 I N 1.187 121.766 120.570 0.015 0.000 2.418 98 I HA 0.430 4.599 4.170 -0.001 0.000 0.287 98 I C -0.613 175.479 176.117 -0.042 0.000 1.008 98 I CA -0.411 60.915 61.300 0.043 0.000 1.104 98 I CB 1.917 39.940 38.000 0.038 0.000 1.264 98 I HN 0.596 nan 8.210 nan 0.000 0.438 99 K N 3.017 123.386 120.400 -0.052 0.000 2.433 99 K HA 0.760 5.079 4.320 -0.001 0.000 0.252 99 K C 0.314 176.918 176.600 0.008 0.000 1.015 99 K CA -0.513 55.679 56.287 -0.157 0.000 0.860 99 K CB 2.293 34.438 32.500 -0.592 0.000 1.359 99 K HN 0.749 nan 8.250 nan 0.000 0.452 100 G N 0.378 109.179 108.800 0.002 0.000 2.229 100 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.189 100 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.189 100 G C 0.668 175.578 174.900 0.017 0.000 1.000 100 G CA 0.308 45.441 45.100 0.055 0.000 0.663 100 G HN 0.594 nan 8.290 nan 0.000 0.493 101 M N 1.383 120.977 119.600 -0.009 0.000 2.202 101 M HA 0.079 4.558 4.480 -0.001 0.000 0.262 101 M C 2.168 178.434 176.300 -0.057 0.000 1.063 101 M CA 2.622 57.901 55.300 -0.035 0.000 1.097 101 M CB -0.243 32.339 32.600 -0.031 0.000 1.382 101 M HN 0.324 nan 8.290 nan 0.000 0.413 102 G N -1.149 107.633 108.800 -0.030 0.000 2.813 102 G HA2 0.229 4.189 3.960 -0.001 0.000 0.209 102 G HA3 0.229 4.189 3.960 -0.001 0.000 0.209 102 G C 1.008 175.911 174.900 0.004 0.000 1.150 102 G CA 0.484 45.572 45.100 -0.022 0.000 0.785 102 G HN 0.758 nan 8.290 nan 0.000 0.535 103 G N -1.186 107.626 108.800 0.020 0.000 2.159 103 G HA2 0.015 3.974 3.960 -0.001 0.000 0.256 103 G HA3 0.015 3.974 3.960 -0.001 0.000 0.256 103 G C 0.833 175.851 174.900 0.197 0.000 0.977 103 G CA 0.577 45.755 45.100 0.129 0.000 0.652 103 G HN 1.352 nan 8.290 nan 0.000 0.531 104 A N -0.005 122.897 122.820 0.135 0.000 2.574 104 A HA 0.643 4.962 4.320 -0.001 0.000 0.283 104 A C 2.024 179.695 177.584 0.146 0.000 1.270 104 A CA 0.918 53.034 52.037 0.132 0.000 0.945 104 A CB -0.188 18.870 19.000 0.097 0.000 1.127 104 A HN 1.389 nan 8.150 nan 0.000 0.522 105 L N -2.182 119.146 121.223 0.175 0.000 2.043 105 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 105 L C 1.972 178.996 176.870 0.258 0.000 1.075 105 L CA 2.021 57.023 54.840 0.269 0.000 0.752 105 L CB -1.073 41.156 42.059 0.284 0.000 0.891 105 L HN 0.261 nan 8.230 nan 0.000 0.432 106 L N -0.048 121.279 121.223 0.173 0.000 1.994 106 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 106 L C 2.840 179.768 176.870 0.096 0.000 1.071 106 L CA 1.748 56.661 54.840 0.121 0.000 0.745 106 L CB -0.642 41.498 42.059 0.136 0.000 0.892 106 L HN 0.267 nan 8.230 nan 0.000 0.431 107 R N -0.601 119.959 120.500 0.099 0.000 2.148 107 R HA -0.101 4.238 4.340 -0.001 0.000 0.223 107 R C 2.075 178.414 176.300 0.065 0.000 1.088 107 R CA 1.305 57.446 56.100 0.068 0.000 0.985 107 R CB -0.263 30.073 30.300 0.060 0.000 0.880 107 R HN 0.559 nan 8.270 nan 0.000 0.451 108 E N 0.760 121.027 120.200 0.112 0.000 2.072 108 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 108 E C 1.915 178.609 176.600 0.157 0.000 0.985 108 E CA 1.024 57.497 56.400 0.123 0.000 0.801 108 E CB 0.028 29.824 29.700 0.159 0.000 0.750 108 E HN 0.200 nan 8.360 nan 0.000 0.452 109 K N 1.009 121.530 120.400 0.201 0.000 2.057 109 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 109 K C 2.119 178.666 176.600 -0.088 0.000 1.050 109 K CA 0.827 57.089 56.287 -0.041 0.000 0.935 109 K CB -0.016 32.255 32.500 -0.382 0.000 0.715 109 K HN 0.038 nan 8.250 nan 0.000 0.439 110 I N 0.648 121.194 120.570 -0.041 0.000 2.163 110 I HA -0.306 3.863 4.170 -0.001 0.000 0.243 110 I C 2.199 178.286 176.117 -0.050 0.000 1.085 110 I CA 1.161 62.438 61.300 -0.040 0.000 1.347 110 I CB -0.212 37.783 38.000 -0.008 0.000 1.044 110 I HN 0.017 nan 8.210 nan 0.000 0.408 111 V N 0.491 120.378 119.914 -0.045 0.000 2.307 111 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 111 V C 2.284 178.305 176.094 -0.123 0.000 1.045 111 V CA 1.898 64.161 62.300 -0.062 0.000 1.024 111 V CB -0.606 31.190 31.823 -0.045 0.000 0.651 111 V HN 0.388 nan 8.190 nan 0.000 0.449 112 E N -0.152 119.922 120.200 -0.209 0.000 2.204 112 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 112 E C 2.286 178.710 176.600 -0.294 0.000 0.989 112 E CA 0.878 57.014 56.400 -0.439 0.000 0.824 112 E CB -0.170 28.999 29.700 -0.885 0.000 0.756 112 E HN 0.341 nan 8.360 nan 0.000 0.477 113 R N 0.783 121.178 120.500 -0.175 0.000 2.152 113 R HA -0.095 4.244 4.340 -0.001 0.000 0.232 113 R C 1.439 177.701 176.300 -0.064 0.000 1.117 113 R CA 1.321 57.358 56.100 -0.107 0.000 0.981 113 R CB -0.155 30.083 30.300 -0.104 0.000 0.870 113 R HN 0.199 nan 8.270 nan 0.000 0.451 114 V N -2.295 117.580 119.914 -0.064 0.000 3.099 114 V HA 0.614 4.733 4.120 -0.001 0.000 0.356 114 V C 0.197 176.277 176.094 -0.023 0.000 1.364 114 V CA -0.360 61.920 62.300 -0.033 0.000 1.229 114 V CB -0.132 31.675 31.823 -0.026 0.000 1.227 114 V HN 0.226 nan 8.190 nan 0.000 0.493 115 A N 0.507 123.310 122.820 -0.029 0.000 2.260 115 A HA 0.559 4.878 4.320 -0.001 0.000 0.308 115 A C 1.150 178.760 177.584 0.044 0.000 1.254 115 A CA -0.491 51.547 52.037 0.003 0.000 0.874 115 A CB 0.714 19.706 19.000 -0.013 0.000 1.153 115 A HN 0.448 nan 8.150 nan 0.000 0.527 116 K N 0.841 121.268 120.400 0.045 0.000 2.074 116 K HA -0.177 4.143 4.320 -0.001 0.000 0.209 116 K C 0.486 177.131 176.600 0.074 0.000 1.048 116 K CA 1.925 58.243 56.287 0.052 0.000 0.926 116 K CB 0.094 32.622 32.500 0.047 0.000 0.713 116 K HN 0.783 nan 8.250 nan 0.000 0.444 117 E N -0.215 120.040 120.200 0.091 0.000 2.234 117 E HA 0.203 4.552 4.350 -0.001 0.000 0.266 117 E C -1.849 174.860 176.600 0.182 0.000 0.877 117 E CA -0.667 55.798 56.400 0.108 0.000 0.758 117 E CB 1.003 30.754 29.700 0.084 0.000 1.170 117 E HN -0.043 nan 8.360 nan 0.000 0.415 118 F N 6.653 126.593 119.950 -0.017 0.000 2.434 118 F HA 0.513 5.039 4.527 -0.001 0.000 0.355 118 F C -1.566 174.202 175.800 -0.054 0.000 1.115 118 F CA -1.552 56.438 58.000 -0.017 0.000 1.010 118 F CB 0.361 39.369 39.000 0.013 0.000 1.234 118 F HN 0.448 nan 8.300 nan 0.000 0.439 119 I N 6.755 127.335 120.570 0.016 0.000 2.321 119 I HA 0.331 4.500 4.170 -0.001 0.000 0.291 119 I C -0.541 175.415 176.117 -0.269 0.000 0.998 119 I CA -1.010 60.145 61.300 -0.242 0.000 1.227 119 I CB 1.606 39.459 38.000 -0.244 0.000 1.368 119 I HN 0.178 nan 8.210 nan 0.000 0.466 120 V N 7.415 127.083 119.914 -0.411 0.000 2.465 120 V HA 0.425 4.545 4.120 -0.001 0.000 0.279 120 V C 0.119 176.121 176.094 -0.154 0.000 1.045 120 V CA -0.520 61.600 62.300 -0.300 0.000 0.938 120 V CB 1.460 33.058 31.823 -0.376 0.000 0.986 120 V HN 0.549 nan 8.190 nan 0.000 0.467 121 I N 2.237 122.766 120.570 -0.069 0.000 2.509 121 I HA 1.038 5.208 4.170 -0.001 0.000 0.293 121 I C -0.333 175.785 176.117 0.002 0.000 1.020 121 I CA -0.633 60.655 61.300 -0.021 0.000 1.088 121 I CB 2.015 40.032 38.000 0.027 0.000 1.267 121 I HN 0.702 nan 8.210 nan 0.000 0.430 122 A N 3.678 126.505 122.820 0.011 0.000 2.567 122 A HA 0.514 4.834 4.320 -0.001 0.000 0.291 122 A C -1.754 175.859 177.584 0.048 0.000 1.048 122 A CA -0.710 51.345 52.037 0.030 0.000 0.661 122 A CB 1.115 20.114 19.000 -0.002 0.000 1.288 122 A HN 0.969 nan 8.150 nan 0.000 0.424 123 D N -0.942 119.508 120.400 0.083 0.000 2.329 123 D HA 0.371 5.010 4.640 -0.001 0.000 0.246 123 D C 0.994 177.346 176.300 0.086 0.000 1.111 123 D CA 0.262 54.346 54.000 0.140 0.000 0.941 123 D CB 0.276 41.229 40.800 0.255 0.000 1.169 123 D HN 0.860 nan 8.370 nan 0.000 0.441 124 H N -1.339 117.663 119.070 -0.113 0.000 2.460 124 H HA -0.200 4.356 4.556 -0.000 0.000 0.297 124 H C 1.581 176.883 175.328 -0.042 0.000 1.103 124 H CA 1.478 57.467 56.048 -0.099 0.000 1.292 124 H CB -0.614 29.056 29.762 -0.154 0.000 1.376 124 H HN 0.499 nan 8.280 nan 0.000 0.531 125 T N -2.027 112.218 114.554 -0.515 0.000 3.025 125 T HA -0.072 4.278 4.350 -0.001 0.000 0.270 125 T C 1.647 176.251 174.700 -0.159 0.000 1.126 125 T CA 1.054 62.926 62.100 -0.378 0.000 1.105 125 T CB -0.137 68.566 68.868 -0.275 0.000 0.884 125 T HN 0.223 nan 8.240 nan 0.000 0.522 126 K N 1.140 121.480 120.400 -0.100 0.000 2.296 126 K HA 0.195 4.514 4.320 -0.001 0.000 0.200 126 K C 0.792 177.360 176.600 -0.054 0.000 1.048 126 K CA 0.429 56.680 56.287 -0.060 0.000 0.966 126 K CB -0.018 32.456 32.500 -0.043 0.000 0.754 126 K HN 0.492 nan 8.250 nan 0.000 0.466 127 K N 1.013 121.380 120.400 -0.055 0.000 2.412 127 K HA 0.141 4.460 4.320 -0.001 0.000 0.281 127 K C -0.219 176.358 176.600 -0.037 0.000 1.027 127 K CA -0.151 56.112 56.287 -0.041 0.000 0.989 127 K CB 0.874 33.357 32.500 -0.028 0.000 0.935 127 K HN -0.089 nan 8.250 nan 0.000 0.475 128 V N 0.347 120.244 119.914 -0.029 0.000 3.049 128 V HA 0.307 4.427 4.120 -0.001 0.000 0.309 128 V C -2.517 173.567 176.094 -0.017 0.000 1.148 128 V CA -1.926 60.362 62.300 -0.021 0.000 0.990 128 V CB 1.899 33.712 31.823 -0.016 0.000 1.039 128 V HN 0.472 nan 8.190 nan 0.000 0.430 129 P HA 0.128 nan 4.420 nan 0.000 0.220 129 P C 0.099 177.394 177.300 -0.008 0.000 1.152 129 P CA 0.903 63.996 63.100 -0.011 0.000 0.812 129 P CB 0.343 32.039 31.700 -0.007 0.000 0.792 130 V N -1.032 118.880 119.914 -0.004 0.000 2.969 130 V HA 0.268 4.387 4.120 -0.001 0.000 0.304 130 V C -1.211 174.885 176.094 0.004 0.000 1.192 130 V CA -1.304 60.995 62.300 -0.000 0.000 0.962 130 V CB 1.665 33.490 31.823 0.003 0.000 1.045 130 V HN -0.244 nan 8.190 nan 0.000 0.428 131 L N 5.587 126.814 121.223 0.005 0.000 2.483 131 L HA 0.545 4.884 4.340 -0.001 0.000 0.276 131 L C 1.457 178.341 176.870 0.024 0.000 1.213 131 L CA 1.209 56.056 54.840 0.012 0.000 0.843 131 L CB 0.718 42.785 42.059 0.013 0.000 1.107 131 L HN 1.171 nan 8.230 nan 0.000 0.487 132 G N 1.517 110.338 108.800 0.035 0.000 2.205 132 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.180 132 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.180 132 G C 1.019 175.946 174.900 0.046 0.000 1.004 132 G CA 0.194 45.328 45.100 0.056 0.000 0.670 132 G HN 0.682 nan 8.290 nan 0.000 0.496 133 R N 0.632 121.149 120.500 0.028 0.000 2.105 133 R HA 0.152 4.491 4.340 -0.001 0.000 0.239 133 R C 1.518 177.831 176.300 0.022 0.000 1.135 133 R CA 2.103 58.214 56.100 0.018 0.000 0.967 133 R CB -0.261 30.042 30.300 0.005 0.000 0.861 133 R HN 0.570 nan 8.270 nan 0.000 0.442 134 G N -0.304 108.513 108.800 0.027 0.000 3.108 134 G HA2 0.490 4.449 3.960 -0.001 0.000 0.268 134 G HA3 0.490 4.449 3.960 -0.001 0.000 0.268 134 G C -2.723 172.208 174.900 0.052 0.000 1.361 134 G CA -1.290 43.827 45.100 0.028 0.000 1.047 134 G HN 0.054 nan 8.290 nan 0.000 0.540 135 P HA 0.346 nan 4.420 nan 0.000 0.276 135 P C -0.743 176.621 177.300 0.107 0.000 1.261 135 P CA -0.312 62.836 63.100 0.081 0.000 0.800 135 P CB 1.650 33.376 31.700 0.044 0.000 1.066 136 V N 2.692 122.709 119.914 0.172 0.000 2.347 136 V HA 0.262 4.382 4.120 -0.001 0.000 0.280 136 V C -2.170 174.013 176.094 0.148 0.000 1.021 136 V CA -1.953 60.446 62.300 0.166 0.000 0.847 136 V CB 1.048 32.992 31.823 0.202 0.000 0.990 136 V HN 0.519 nan 8.190 nan 0.000 0.444 137 P HA 0.259 nan 4.420 nan 0.000 0.276 137 P C -0.931 176.440 177.300 0.118 0.000 1.230 137 P CA 0.008 63.166 63.100 0.096 0.000 0.776 137 P CB 0.872 32.621 31.700 0.081 0.000 0.888 138 V N 3.212 123.186 119.914 0.100 0.000 2.525 138 V HA 0.252 4.371 4.120 -0.001 0.000 0.299 138 V C 0.101 176.235 176.094 0.067 0.000 1.034 138 V CA -0.681 61.675 62.300 0.093 0.000 0.863 138 V CB 1.651 33.535 31.823 0.101 0.000 0.999 138 V HN 0.466 nan 8.190 nan 0.000 0.423 139 E N 4.151 124.390 120.200 0.066 0.000 2.289 139 E HA 0.572 4.921 4.350 -0.001 0.000 0.278 139 E C -1.101 175.496 176.600 -0.005 0.000 1.032 139 E CA -0.189 56.244 56.400 0.055 0.000 0.854 139 E CB 0.894 30.641 29.700 0.077 0.000 1.046 139 E HN 0.593 nan 8.360 nan 0.000 0.409 140 I N 3.670 124.237 120.570 -0.005 0.000 2.569 140 I HA 0.223 4.392 4.170 -0.001 0.000 0.296 140 I C -0.546 175.572 176.117 0.003 0.000 1.028 140 I CA -1.292 59.995 61.300 -0.022 0.000 1.082 140 I CB 2.050 40.041 38.000 -0.015 0.000 1.264 140 I HN 0.266 nan 8.210 nan 0.000 0.429 141 V N 7.351 127.270 119.914 0.008 0.000 2.529 141 V HA 0.024 4.144 4.120 -0.001 0.000 0.292 141 V C -1.429 174.772 176.094 0.178 0.000 1.028 141 V CA -0.581 61.784 62.300 0.107 0.000 1.074 141 V CB 0.750 32.642 31.823 0.114 0.000 0.958 141 V HN 0.676 nan 8.190 nan 0.000 0.481 142 P HA -0.159 nan 4.420 nan 0.000 0.214 142 P C 0.530 178.016 177.300 0.311 0.000 1.163 142 P CA 0.802 64.039 63.100 0.229 0.000 0.889 142 P CB 0.079 31.983 31.700 0.339 0.000 0.790 143 F N 0.426 120.491 119.950 0.192 0.000 2.602 143 F HA 0.294 4.820 4.527 -0.001 0.000 0.385 143 F C 1.447 177.327 175.800 0.134 0.000 1.063 143 F CA 1.047 59.145 58.000 0.163 0.000 1.233 143 F CB -0.409 38.657 39.000 0.109 0.000 1.067 143 F HN 0.267 nan 8.300 nan 0.000 0.564 144 G N 5.325 113.698 108.800 -0.712 0.000 2.179 144 G HA2 -0.426 3.534 3.960 -0.001 0.000 0.257 144 G HA3 -0.426 3.534 3.960 -0.001 0.000 0.257 144 G C 0.621 175.385 174.900 -0.226 0.000 1.010 144 G CA 0.681 45.461 45.100 -0.535 0.000 0.736 144 G HN 1.180 nan 8.290 nan 0.000 0.513 145 Y N -0.239 119.969 120.300 -0.153 0.000 2.256 145 Y HA -0.079 4.470 4.550 -0.001 0.000 0.288 145 Y C 2.565 178.402 175.900 -0.105 0.000 1.155 145 Y CA 1.668 59.698 58.100 -0.117 0.000 1.203 145 Y CB -0.437 37.928 38.460 -0.157 0.000 0.980 145 Y HN 0.334 nan 8.280 nan 0.000 0.530 146 R N 0.901 120.907 120.500 -0.823 0.000 2.081 146 R HA -0.088 4.252 4.340 -0.001 0.000 0.235 146 R C 2.646 178.799 176.300 -0.245 0.000 1.131 146 R CA 1.285 57.055 56.100 -0.550 0.000 0.960 146 R CB -0.597 29.358 30.300 -0.574 0.000 0.856 146 R HN 0.543 nan 8.270 nan 0.000 0.436 147 A N 0.385 123.077 122.820 -0.214 0.000 1.968 147 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 147 A C 2.115 179.657 177.584 -0.071 0.000 1.169 147 A CA 1.586 53.551 52.037 -0.121 0.000 0.638 147 A CB -0.565 18.371 19.000 -0.107 0.000 0.812 147 A HN 0.244 nan 8.150 nan 0.000 0.446 148 T N 0.599 115.118 114.554 -0.057 0.000 2.746 148 T HA -0.080 4.269 4.350 -0.001 0.000 0.267 148 T C 1.809 176.504 174.700 -0.008 0.000 1.039 148 T CA 1.414 63.506 62.100 -0.014 0.000 1.142 148 T CB -0.377 68.498 68.868 0.012 0.000 0.866 148 T HN 0.362 nan 8.240 nan 0.000 0.444 149 L N 0.679 121.895 121.223 -0.012 0.000 2.046 149 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 149 L C 2.666 179.523 176.870 -0.022 0.000 1.077 149 L CA 1.194 56.030 54.840 -0.006 0.000 0.747 149 L CB -0.444 41.619 42.059 0.008 0.000 0.896 149 L HN 0.163 nan 8.230 nan 0.000 0.432 150 K N 0.755 121.133 120.400 -0.037 0.000 2.026 150 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 150 K C 2.005 178.592 176.600 -0.021 0.000 1.048 150 K CA 1.783 58.050 56.287 -0.035 0.000 0.929 150 K CB -0.496 31.977 32.500 -0.045 0.000 0.713 150 K HN 0.214 nan 8.250 nan 0.000 0.439 151 A N 0.753 123.565 122.820 -0.014 0.000 1.908 151 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 151 A C 2.333 179.931 177.584 0.022 0.000 1.181 151 A CA 1.862 53.901 52.037 0.003 0.000 0.627 151 A CB -0.712 18.290 19.000 0.003 0.000 0.818 151 A HN 0.375 nan 8.150 nan 0.000 0.445 152 I N -0.345 120.240 120.570 0.025 0.000 2.226 152 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 152 I C 2.957 179.072 176.117 -0.003 0.000 1.100 152 I CA 1.006 62.340 61.300 0.055 0.000 1.374 152 I CB -0.367 37.660 38.000 0.045 0.000 1.057 152 I HN 0.360 nan 8.210 nan 0.000 0.413 153 A N 0.413 123.209 122.820 -0.040 0.000 1.933 153 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 153 A C 1.901 179.458 177.584 -0.045 0.000 1.175 153 A CA 1.960 53.953 52.037 -0.074 0.000 0.628 153 A CB -0.537 18.428 19.000 -0.057 0.000 0.814 153 A HN 0.349 nan 8.150 nan 0.000 0.444 154 D N -0.193 120.201 120.400 -0.011 0.000 2.264 154 D HA -0.042 4.597 4.640 -0.001 0.000 0.208 154 D C 1.550 177.871 176.300 0.035 0.000 0.966 154 D CA 0.706 54.709 54.000 0.006 0.000 0.864 154 D CB -0.141 40.663 40.800 0.007 0.000 0.933 154 D HN 0.472 nan 8.370 nan 0.000 0.499 155 L N -0.608 120.660 121.223 0.075 0.000 2.591 155 L HA 0.162 4.501 4.340 -0.001 0.000 0.228 155 L C 1.228 178.219 176.870 0.201 0.000 1.133 155 L CA 0.293 55.231 54.840 0.164 0.000 0.880 155 L CB 0.011 42.231 42.059 0.269 0.000 1.033 155 L HN 0.064 nan 8.230 nan 0.000 0.450 156 G N 0.031 108.848 108.800 0.029 0.000 2.165 156 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.226 156 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.226 156 G C 0.685 175.318 174.900 -0.445 0.000 1.035 156 G CA 0.003 45.059 45.100 -0.074 0.000 0.744 156 G HN 0.454 nan 8.290 nan 0.000 0.501 157 G N -0.329 108.042 108.800 -0.715 0.000 3.042 157 G HA2 0.410 4.369 3.960 -0.001 0.000 0.212 157 G HA3 0.410 4.369 3.960 -0.001 0.000 0.212 157 G C 0.544 175.022 174.900 -0.703 0.000 1.166 157 G CA 0.512 44.712 45.100 -1.498 0.000 0.767 157 G HN 0.823 nan 8.290 nan 0.000 0.546 158 E N 0.895 120.866 120.200 -0.382 0.000 2.038 158 E HA -0.156 4.193 4.350 -0.001 0.000 0.181 158 E C -2.110 174.384 176.600 -0.177 0.000 1.383 158 E CA -0.023 56.247 56.400 -0.216 0.000 0.677 158 E CB -0.845 28.750 29.700 -0.175 0.000 1.051 158 E HN 0.428 nan 8.360 nan 0.000 0.317 159 P HA 0.024 nan 4.420 nan 0.000 0.271 159 P C -0.509 176.762 177.300 -0.048 0.000 1.216 159 P CA 0.561 63.610 63.100 -0.085 0.000 0.771 159 P CB 0.789 32.455 31.700 -0.057 0.000 0.864 160 E N 2.020 122.199 120.200 -0.035 0.000 2.216 160 E HA 0.272 4.621 4.350 -0.001 0.000 0.260 160 E C -0.679 175.908 176.600 -0.021 0.000 0.880 160 E CA -1.124 55.265 56.400 -0.019 0.000 0.765 160 E CB 1.345 31.034 29.700 -0.019 0.000 1.174 160 E HN 0.297 nan 8.360 nan 0.000 0.417 161 L N 3.285 124.497 121.223 -0.019 0.000 2.462 161 L HA 0.084 4.423 4.340 -0.001 0.000 0.272 161 L C 0.432 177.285 176.870 -0.029 0.000 1.166 161 L CA 0.662 55.464 54.840 -0.063 0.000 0.880 161 L CB 0.118 42.111 42.059 -0.109 0.000 1.142 161 L HN 0.444 nan 8.230 nan 0.000 0.473 162 R N 4.573 125.048 120.500 -0.041 0.000 2.442 162 R HA 0.279 4.618 4.340 -0.001 0.000 0.291 162 R C -0.670 175.673 176.300 0.072 0.000 1.069 162 R CA -0.311 55.781 56.100 -0.013 0.000 1.022 162 R CB 0.432 30.690 30.300 -0.069 0.000 0.976 162 R HN 0.532 nan 8.270 nan 0.000 0.443 163 M N 2.488 122.135 119.600 0.079 0.000 2.578 163 M HA 0.194 4.673 4.480 -0.001 0.000 0.321 163 M C -0.860 175.521 176.300 0.135 0.000 1.182 163 M CA -0.807 54.575 55.300 0.136 0.000 0.965 163 M CB 1.638 34.299 32.600 0.101 0.000 1.694 163 M HN 0.497 nan 8.290 nan 0.000 0.461 164 D N 1.256 121.758 120.400 0.170 0.000 2.400 164 D HA 0.540 5.179 4.640 -0.001 0.000 0.272 164 D C 0.515 176.880 176.300 0.108 0.000 1.220 164 D CA 0.774 54.877 54.000 0.171 0.000 0.897 164 D CB 0.321 41.286 40.800 0.276 0.000 1.134 164 D HN 0.887 nan 8.370 nan 0.000 0.507 165 G N 2.965 111.807 108.800 0.070 0.000 2.498 165 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.251 165 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.251 165 G C 0.611 175.527 174.900 0.028 0.000 1.170 165 G CA 0.138 45.264 45.100 0.044 0.000 0.944 165 G HN 0.403 nan 8.290 nan 0.000 0.567 166 D N 2.180 122.586 120.400 0.009 0.000 2.347 166 D HA 0.188 4.828 4.640 -0.001 0.000 0.213 166 D C 1.223 177.489 176.300 -0.058 0.000 0.985 166 D CA 1.174 55.161 54.000 -0.021 0.000 0.879 166 D CB 0.197 40.981 40.800 -0.026 0.000 0.919 166 D HN 0.607 nan 8.370 nan 0.000 0.526 167 E N -0.489 119.698 120.200 -0.022 0.000 2.243 167 E HA 0.310 4.659 4.350 -0.001 0.000 0.260 167 E C -0.128 176.500 176.600 0.046 0.000 0.985 167 E CA -0.801 55.567 56.400 -0.052 0.000 0.858 167 E CB 1.362 31.082 29.700 0.033 0.000 1.210 167 E HN -0.040 nan 8.360 nan 0.000 0.411 168 F N 1.004 120.946 119.950 -0.014 0.000 2.496 168 F HA -0.006 4.520 4.527 -0.001 0.000 0.344 168 F C 0.443 176.135 175.800 -0.180 0.000 1.155 168 F CA -0.518 57.367 58.000 -0.193 0.000 1.302 168 F CB 0.336 39.051 39.000 -0.475 0.000 1.159 168 F HN 0.447 nan 8.300 nan 0.000 0.595 169 Y N 3.053 123.299 120.300 -0.091 0.000 2.316 169 Y HA 0.383 4.933 4.550 -0.001 0.000 0.331 169 Y C -1.423 174.309 175.900 -0.281 0.000 1.083 169 Y CA -1.124 56.931 58.100 -0.075 0.000 1.206 169 Y CB 0.394 38.825 38.460 -0.049 0.000 1.195 169 Y HN 0.324 nan 8.280 nan 0.000 0.497 170 F N 3.784 123.247 119.950 -0.811 0.000 2.495 170 F HA 0.387 4.913 4.527 -0.001 0.000 0.327 170 F C 0.503 175.811 175.800 -0.820 0.000 1.103 170 F CA -0.740 56.902 58.000 -0.597 0.000 0.949 170 F CB 1.857 40.685 39.000 -0.287 0.000 1.142 170 F HN 0.595 nan 8.300 nan 0.000 0.457 171 T N -1.918 112.479 114.554 -0.262 0.000 2.754 171 T HA 0.113 4.462 4.350 -0.001 0.000 0.286 171 T C 0.853 175.519 174.700 -0.056 0.000 0.997 171 T CA -0.665 61.379 62.100 -0.092 0.000 0.982 171 T CB 0.758 69.685 68.868 0.098 0.000 1.027 171 T HN 0.491 nan 8.240 nan 0.000 0.529 172 D N 1.046 121.446 120.400 -0.001 0.000 2.149 172 D HA -0.041 4.598 4.640 -0.001 0.000 0.198 172 D C 2.173 178.437 176.300 -0.061 0.000 0.990 172 D CA 1.642 55.632 54.000 -0.016 0.000 0.839 172 D CB -0.808 40.003 40.800 0.018 0.000 0.948 172 D HN 0.838 nan 8.370 nan 0.000 0.460 173 G N -0.765 107.991 108.800 -0.073 0.000 2.848 173 G HA2 0.208 4.168 3.960 -0.001 0.000 0.208 173 G HA3 0.208 4.168 3.960 -0.001 0.000 0.208 173 G C 1.110 175.711 174.900 -0.498 0.000 1.152 173 G CA 0.528 45.512 45.100 -0.194 0.000 0.789 173 G HN 0.461 nan 8.290 nan 0.000 0.531 174 G N -0.566 108.043 108.800 -0.318 0.000 2.182 174 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.248 174 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.248 174 G C -0.041 174.792 174.900 -0.112 0.000 1.042 174 G CA 0.310 45.274 45.100 -0.227 0.000 0.775 174 G HN 0.801 nan 8.290 nan 0.000 0.501 175 H N -1.513 117.673 119.070 0.193 0.000 2.737 175 H HA 0.756 5.312 4.556 -0.001 0.000 0.358 175 H C 0.804 176.108 175.328 -0.040 0.000 1.187 175 H CA -1.181 54.940 56.048 0.123 0.000 1.221 175 H CB 1.344 31.148 29.762 0.068 0.000 1.799 175 H HN 0.163 nan 8.280 nan 0.000 0.568 176 L N 1.205 122.411 121.223 -0.028 0.000 2.454 176 L HA 0.431 4.771 4.340 -0.001 0.000 0.256 176 L C -0.348 176.489 176.870 -0.056 0.000 1.136 176 L CA -0.488 54.189 54.840 -0.271 0.000 0.804 176 L CB 0.713 42.488 42.059 -0.473 0.000 1.181 176 L HN 0.377 nan 8.230 nan 0.000 0.469 177 I N 0.636 121.188 120.570 -0.030 0.000 2.534 177 I HA 0.450 4.619 4.170 -0.001 0.000 0.288 177 I C -0.681 175.426 176.117 -0.017 0.000 1.077 177 I CA -0.457 60.870 61.300 0.045 0.000 1.051 177 I CB 2.141 40.231 38.000 0.150 0.000 1.234 177 I HN 0.603 nan 8.210 nan 0.000 0.425 178 A N 5.277 128.092 122.820 -0.007 0.000 2.304 178 A HA 0.515 4.834 4.320 -0.001 0.000 0.314 178 A C -0.915 176.678 177.584 0.014 0.000 1.187 178 A CA -0.657 51.371 52.037 -0.014 0.000 0.810 178 A CB 0.637 19.628 19.000 -0.015 0.000 1.183 178 A HN 0.617 nan 8.150 nan 0.000 0.487 179 D N 1.978 122.379 120.400 0.001 0.000 2.316 179 D HA 0.268 4.908 4.640 -0.001 0.000 0.245 179 D C -0.537 175.770 176.300 0.011 0.000 1.171 179 D CA 0.400 54.409 54.000 0.016 0.000 0.856 179 D CB 1.047 41.844 40.800 -0.005 0.000 1.090 179 D HN 0.480 nan 8.370 nan 0.000 0.476 180 C N 4.079 123.410 119.300 0.052 0.000 2.239 180 C HA 0.285 4.744 4.460 -0.001 0.000 0.325 180 C C 0.651 175.638 174.990 -0.005 0.000 1.231 180 C CA -1.146 57.867 59.018 -0.009 0.000 1.652 180 C CB -0.161 27.637 27.740 0.097 0.000 2.284 180 C HN 0.260 nan 8.230 nan 0.000 0.499 181 R N 2.898 123.328 120.500 -0.117 0.000 2.612 181 R HA 0.145 4.485 4.340 -0.001 0.000 0.273 181 R C -0.080 176.137 176.300 -0.138 0.000 1.376 181 R CA -0.157 55.904 56.100 -0.065 0.000 1.171 181 R CB -0.504 29.758 30.300 -0.063 0.000 1.151 181 R HN 0.728 nan 8.270 nan 0.000 0.560 182 F N 0.410 120.366 119.950 0.010 0.000 2.698 182 F HA 0.133 4.659 4.527 -0.001 0.000 0.295 182 F C 1.826 177.631 175.800 0.008 0.000 1.124 182 F CA 1.011 59.017 58.000 0.010 0.000 1.426 182 F CB 0.323 39.332 39.000 0.015 0.000 1.120 182 F HN 0.746 nan 8.300 nan 0.000 0.583 183 G N 0.629 109.529 108.800 0.167 0.000 2.632 183 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.224 183 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.224 183 G C -2.681 172.281 174.900 0.104 0.000 1.341 183 G CA -0.893 44.268 45.100 0.101 0.000 0.880 183 G HN 0.008 nan 8.290 nan 0.000 0.566 184 P HA 0.347 nan 4.420 nan 0.000 0.267 184 P C -0.160 177.170 177.300 0.050 0.000 1.205 184 P CA 0.331 63.460 63.100 0.049 0.000 0.765 184 P CB 0.375 32.095 31.700 0.033 0.000 0.828 185 I N 2.775 123.363 120.570 0.031 0.000 2.307 185 I HA 0.193 4.362 4.170 -0.001 0.000 0.289 185 I C 1.773 177.889 176.117 -0.002 0.000 1.021 185 I CA -0.217 61.086 61.300 0.005 0.000 1.224 185 I CB 1.255 39.240 38.000 -0.024 0.000 1.376 185 I HN 0.422 nan 8.210 nan 0.000 0.470 186 G N 3.867 112.666 108.800 -0.001 0.000 2.421 186 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.217 186 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.217 186 G C 0.453 175.348 174.900 -0.009 0.000 1.143 186 G CA 0.485 45.584 45.100 -0.002 0.000 0.784 186 G HN 0.606 nan 8.290 nan 0.000 0.541 187 D N -0.850 119.539 120.400 -0.018 0.000 2.400 187 D HA 0.356 4.995 4.640 -0.001 0.000 0.272 187 D C -1.669 174.613 176.300 -0.030 0.000 1.220 187 D CA -2.036 51.953 54.000 -0.019 0.000 0.897 187 D CB 1.451 42.241 40.800 -0.017 0.000 1.134 187 D HN -0.070 nan 8.370 nan 0.000 0.507 188 P HA -0.181 nan 4.420 nan 0.000 0.215 188 P C 1.572 178.870 177.300 -0.004 0.000 1.163 188 P CA 0.539 63.625 63.100 -0.023 0.000 0.894 188 P CB 0.312 32.006 31.700 -0.010 0.000 0.791 189 L N -0.521 120.704 121.223 0.004 0.000 2.046 189 L HA -0.008 4.331 4.340 -0.001 0.000 0.208 189 L C 2.264 179.160 176.870 0.043 0.000 1.077 189 L CA 2.354 57.214 54.840 0.033 0.000 0.747 189 L CB -1.619 40.450 42.059 0.016 0.000 0.896 189 L HN -0.046 nan 8.230 nan 0.000 0.432 190 G N -0.393 108.410 108.800 0.003 0.000 2.421 190 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.216 190 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.216 190 G C 1.564 176.440 174.900 -0.040 0.000 1.171 190 G CA 0.973 46.064 45.100 -0.015 0.000 0.775 190 G HN 0.412 nan 8.290 nan 0.000 0.543 191 L N 0.331 121.511 121.223 -0.071 0.000 2.046 191 L HA -0.024 4.315 4.340 -0.001 0.000 0.208 191 L C 2.519 179.316 176.870 -0.122 0.000 1.077 191 L CA 2.575 57.322 54.840 -0.156 0.000 0.747 191 L CB -1.013 40.876 42.059 -0.283 0.000 0.896 191 L HN 0.456 nan 8.230 nan 0.000 0.432 192 H N -0.196 118.795 119.070 -0.132 0.000 2.319 192 H HA -0.144 4.411 4.556 -0.001 0.000 0.299 192 H C 2.342 177.624 175.328 -0.077 0.000 1.092 192 H CA 2.266 58.255 56.048 -0.100 0.000 1.302 192 H CB -0.017 29.697 29.762 -0.079 0.000 1.373 192 H HN 0.305 nan 8.280 nan 0.000 0.497 193 R N -0.241 120.151 120.500 -0.179 0.000 2.092 193 R HA -0.002 4.338 4.340 -0.001 0.000 0.231 193 R C 2.570 178.769 176.300 -0.168 0.000 1.119 193 R CA 0.917 56.892 56.100 -0.208 0.000 0.970 193 R CB -0.220 30.040 30.300 -0.066 0.000 0.864 193 R HN 0.425 nan 8.270 nan 0.000 0.440 194 A N 1.035 123.783 122.820 -0.120 0.000 1.930 194 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 194 A C 2.111 179.645 177.584 -0.085 0.000 1.175 194 A CA 1.020 53.008 52.037 -0.082 0.000 0.627 194 A CB -0.346 18.620 19.000 -0.058 0.000 0.815 194 A HN 0.159 nan 8.150 nan 0.000 0.443 195 L N -1.367 119.784 121.223 -0.120 0.000 2.044 195 L HA -0.103 4.236 4.340 -0.001 0.000 0.205 195 L C 2.474 179.272 176.870 -0.120 0.000 1.075 195 L CA 0.769 55.559 54.840 -0.084 0.000 0.747 195 L CB -0.427 41.589 42.059 -0.072 0.000 0.903 195 L HN 0.367 nan 8.230 nan 0.000 0.435 196 L N 0.342 121.424 121.223 -0.236 0.000 2.079 196 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 196 L C 2.451 179.242 176.870 -0.132 0.000 1.081 196 L CA 1.693 56.396 54.840 -0.228 0.000 0.752 196 L CB -0.444 41.386 42.059 -0.383 0.000 0.896 196 L HN 0.221 nan 8.230 nan 0.000 0.433 197 E N -0.116 120.014 120.200 -0.116 0.000 2.171 197 E HA -0.176 4.173 4.350 -0.001 0.000 0.197 197 E C 0.692 177.265 176.600 -0.045 0.000 0.997 197 E CA 0.667 57.026 56.400 -0.070 0.000 0.810 197 E CB -0.296 29.369 29.700 -0.058 0.000 0.738 197 E HN 0.497 nan 8.360 nan 0.000 0.467 198 I N 1.916 122.462 120.570 -0.040 0.000 2.662 198 I HA -0.054 4.115 4.170 -0.001 0.000 0.285 198 I C -1.559 174.546 176.117 -0.018 0.000 1.161 198 I CA -1.139 60.150 61.300 -0.020 0.000 1.415 198 I CB 0.561 38.556 38.000 -0.008 0.000 1.385 198 I HN 0.054 nan 8.210 nan 0.000 0.552 199 P HA -0.187 nan 4.420 nan 0.000 0.216 199 P C 1.496 178.801 177.300 0.008 0.000 1.157 199 P CA 1.336 64.438 63.100 0.004 0.000 0.880 199 P CB 0.141 31.854 31.700 0.022 0.000 0.791 200 G N -1.111 107.700 108.800 0.018 0.000 2.559 200 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.216 200 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.216 200 G C 0.331 175.227 174.900 -0.007 0.000 1.126 200 G CA 0.098 45.213 45.100 0.025 0.000 0.778 200 G HN 0.202 nan 8.290 nan 0.000 0.543 201 V N 1.333 121.235 119.914 -0.021 0.000 2.408 201 V HA 0.116 4.235 4.120 -0.001 0.000 0.267 201 V C 1.368 177.422 176.094 -0.066 0.000 1.047 201 V CA -0.364 61.914 62.300 -0.035 0.000 0.937 201 V CB 1.492 33.299 31.823 -0.027 0.000 0.999 201 V HN 0.053 nan 8.190 nan 0.000 0.472 202 V N 3.189 123.044 119.914 -0.099 0.000 2.446 202 V HA 0.149 4.268 4.120 -0.001 0.000 0.244 202 V C 0.809 176.863 176.094 -0.067 0.000 1.039 202 V CA 1.264 63.485 62.300 -0.131 0.000 1.045 202 V CB -0.137 31.516 31.823 -0.284 0.000 0.681 202 V HN 0.879 nan 8.190 nan 0.000 0.459 203 E N -0.906 119.277 120.200 -0.028 0.000 2.439 203 E HA 0.441 4.790 4.350 -0.001 0.000 0.279 203 E C -0.967 175.674 176.600 0.069 0.000 1.077 203 E CA 0.068 56.483 56.400 0.025 0.000 0.849 203 E CB 2.344 32.062 29.700 0.031 0.000 1.408 203 E HN 0.347 nan 8.360 nan 0.000 0.457 204 T N -3.252 111.383 114.554 0.135 0.000 2.907 204 T HA 0.629 4.978 4.350 -0.001 0.000 0.290 204 T C 0.727 175.537 174.700 0.183 0.000 1.066 204 T CA -0.247 61.952 62.100 0.164 0.000 1.012 204 T CB 1.602 70.606 68.868 0.228 0.000 1.184 204 T HN 0.400 nan 8.240 nan 0.000 0.522 205 G N 0.379 109.311 108.800 0.221 0.000 3.181 205 G HA2 0.319 4.278 3.960 -0.001 0.000 0.219 205 G HA3 0.319 4.278 3.960 -0.001 0.000 0.219 205 G C 0.225 175.368 174.900 0.405 0.000 1.182 205 G CA -0.340 44.965 45.100 0.343 0.000 0.791 205 G HN 0.668 nan 8.290 nan 0.000 0.537 206 L N 1.119 122.484 121.223 0.237 0.000 2.278 206 L HA 0.400 4.739 4.340 -0.001 0.000 0.287 206 L C -0.790 176.121 176.870 0.068 0.000 1.072 206 L CA -0.685 54.246 54.840 0.152 0.000 0.819 206 L CB 0.843 42.925 42.059 0.037 0.000 1.176 206 L HN -0.045 nan 8.230 nan 0.000 0.435 207 F N 3.673 123.578 119.950 -0.074 0.000 2.311 207 F HA 0.379 4.906 4.527 -0.001 0.000 0.371 207 F C 0.020 175.797 175.800 -0.038 0.000 1.083 207 F CA -0.738 57.232 58.000 -0.051 0.000 1.113 207 F CB 1.188 40.226 39.000 0.064 0.000 1.349 207 F HN 0.014 nan 8.300 nan 0.000 0.470 208 V N 1.689 121.610 119.914 0.012 0.000 2.435 208 V HA 0.641 4.760 4.120 -0.001 0.000 0.290 208 V C 0.734 176.839 176.094 0.018 0.000 1.030 208 V CA -0.767 61.541 62.300 0.012 0.000 0.881 208 V CB 1.149 32.952 31.823 -0.032 0.000 0.983 208 V HN 0.903 nan 8.190 nan 0.000 0.445 209 G N 4.029 112.852 108.800 0.038 0.000 2.249 209 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.273 209 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.273 209 G C 0.360 175.306 174.900 0.077 0.000 1.036 209 G CA 1.093 46.217 45.100 0.040 0.000 0.824 209 G HN 0.632 nan 8.290 nan 0.000 0.504 210 M N -0.646 119.045 119.600 0.152 0.000 2.925 210 M HA 0.371 4.851 4.480 -0.001 0.000 0.249 210 M C 1.736 178.282 176.300 0.410 0.000 1.439 210 M CA 0.829 56.296 55.300 0.279 0.000 1.217 210 M CB 0.384 33.212 32.600 0.380 0.000 1.245 210 M HN 0.472 nan 8.290 nan 0.000 0.552 211 A N 1.369 124.318 122.820 0.215 0.000 2.492 211 A HA 0.229 4.548 4.320 -0.001 0.000 0.254 211 A C 1.168 178.689 177.584 -0.104 0.000 1.091 211 A CA 0.190 52.084 52.037 -0.238 0.000 0.768 211 A CB -0.203 18.483 19.000 -0.522 0.000 1.028 211 A HN 0.585 nan 8.150 nan 0.000 0.498 212 T N -0.145 114.355 114.554 -0.089 0.000 3.067 212 T HA 0.244 4.594 4.350 -0.001 0.000 0.257 212 T C 0.593 175.235 174.700 -0.098 0.000 1.105 212 T CA 0.669 62.743 62.100 -0.044 0.000 1.104 212 T CB -0.326 68.548 68.868 0.010 0.000 0.925 212 T HN 1.052 nan 8.240 nan 0.000 0.498 213 R N -0.654 119.735 120.500 -0.185 0.000 2.829 213 R HA 0.663 5.003 4.340 -0.001 0.000 0.283 213 R C -2.407 173.746 176.300 -0.244 0.000 1.013 213 R CA -0.999 54.994 56.100 -0.179 0.000 0.848 213 R CB 0.557 30.763 30.300 -0.156 0.000 1.291 213 R HN 0.133 nan 8.270 nan 0.000 0.496 214 A N 1.970 124.678 122.820 -0.187 0.000 2.398 214 A HA 0.602 4.922 4.320 -0.001 0.000 0.301 214 A C -1.169 176.342 177.584 -0.121 0.000 1.041 214 A CA -0.877 51.052 52.037 -0.180 0.000 0.711 214 A CB 1.569 20.474 19.000 -0.159 0.000 1.240 214 A HN 0.536 nan 8.150 nan 0.000 0.420 215 L N 3.202 124.360 121.223 -0.109 0.000 2.272 215 L HA 0.456 4.796 4.340 -0.001 0.000 0.284 215 L C -0.844 176.006 176.870 -0.033 0.000 1.045 215 L CA -0.714 54.095 54.840 -0.052 0.000 0.842 215 L CB 1.173 43.214 42.059 -0.031 0.000 1.224 215 L HN 0.432 nan 8.230 nan 0.000 0.430 216 V N 2.672 122.569 119.914 -0.029 0.000 2.384 216 V HA 0.589 4.709 4.120 -0.001 0.000 0.287 216 V C 0.435 176.509 176.094 -0.034 0.000 1.020 216 V CA -0.540 61.747 62.300 -0.022 0.000 0.850 216 V CB 1.518 33.327 31.823 -0.023 0.000 0.987 216 V HN 0.792 nan 8.190 nan 0.000 0.436 217 A N 3.822 126.619 122.820 -0.040 0.000 2.292 217 A HA 0.971 5.290 4.320 -0.001 0.000 0.319 217 A C 0.400 177.728 177.584 -0.427 0.000 1.206 217 A CA 0.270 52.239 52.037 -0.113 0.000 0.835 217 A CB 1.182 20.188 19.000 0.010 0.000 1.164 217 A HN 1.205 nan 8.150 nan 0.000 0.505 218 G N 0.883 109.261 108.800 -0.704 0.000 2.634 218 G HA2 0.538 4.497 3.960 -0.001 0.000 0.309 218 G HA3 0.538 4.497 3.960 -0.001 0.000 0.309 218 G C -2.545 171.762 174.900 -0.989 0.000 1.299 218 G CA -0.560 43.654 45.100 -1.477 0.000 0.798 218 G HN 0.248 nan 8.290 nan 0.000 0.490 219 P HA -0.082 nan 4.420 nan 0.000 0.218 219 P C 0.955 178.000 177.300 -0.424 0.000 1.150 219 P CA 1.351 64.208 63.100 -0.404 0.000 0.841 219 P CB -0.007 31.434 31.700 -0.432 0.000 0.784 220 F N -1.972 117.851 119.950 -0.212 0.000 2.693 220 F HA 0.380 4.907 4.527 -0.001 0.000 0.303 220 F C 1.661 177.400 175.800 -0.103 0.000 1.097 220 F CA 0.644 58.571 58.000 -0.122 0.000 1.330 220 F CB -0.125 38.813 39.000 -0.104 0.000 1.067 220 F HN -0.047 nan 8.300 nan 0.000 0.565 221 G N -0.109 108.686 108.800 -0.008 0.000 2.466 221 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.316 221 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.316 221 G C -1.322 173.563 174.900 -0.025 0.000 1.270 221 G CA -1.023 44.075 45.100 -0.002 0.000 0.982 221 G HN -0.116 nan 8.290 nan 0.000 0.506 222 V N 1.289 121.204 119.914 0.000 0.000 2.432 222 V HA 0.555 4.674 4.120 -0.001 0.000 0.271 222 V C 0.442 176.541 176.094 0.008 0.000 1.046 222 V CA 0.679 62.980 62.300 0.002 0.000 0.945 222 V CB 1.090 32.928 31.823 0.026 0.000 0.992 222 V HN 1.014 nan 8.190 nan 0.000 0.471 223 E N 4.157 124.354 120.200 -0.005 0.000 2.212 223 E HA 0.371 4.721 4.350 -0.001 0.000 0.268 223 E C -0.533 176.062 176.600 -0.007 0.000 0.902 223 E CA -0.617 55.779 56.400 -0.006 0.000 0.779 223 E CB 1.659 31.345 29.700 -0.023 0.000 1.172 223 E HN 0.677 nan 8.360 nan 0.000 0.409 224 E N 5.055 125.256 120.200 0.002 0.000 2.046 224 E HA 0.227 4.576 4.350 -0.001 0.000 0.279 224 E C -0.799 175.787 176.600 -0.024 0.000 0.989 224 E CA -0.452 55.946 56.400 -0.003 0.000 0.798 224 E CB 0.497 30.219 29.700 0.036 0.000 1.086 224 E HN 0.565 nan 8.360 nan 0.000 0.399 225 L N 5.720 126.915 121.223 -0.046 0.000 2.307 225 L HA 0.433 4.773 4.340 -0.001 0.000 0.282 225 L C -0.091 176.744 176.870 -0.059 0.000 1.051 225 L CA -0.631 54.178 54.840 -0.051 0.000 0.804 225 L CB 0.852 42.875 42.059 -0.060 0.000 1.197 225 L HN 0.438 nan 8.230 nan 0.000 0.431 226 L N 2.918 124.113 121.223 -0.045 0.000 2.313 226 L HA 0.615 4.954 4.340 -0.001 0.000 0.268 226 L C -2.067 174.778 176.870 -0.041 0.000 1.010 226 L CA -1.927 52.887 54.840 -0.043 0.000 0.814 226 L CB 1.306 43.350 42.059 -0.024 0.000 1.304 226 L HN 0.370 nan 8.230 nan 0.000 0.441 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.082 63.100 -0.029 0.000 0.800 227 P CB 0.000 31.687 31.700 -0.021 0.000 0.726