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 3pcj_1_B DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.315 121.887 120.570 0.003 0.000 2.474 2 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 2 I C 0.238 176.357 176.117 0.003 0.000 1.048 2 I CA -0.072 61.230 61.300 0.003 0.000 1.383 2 I CB 0.595 38.597 38.000 0.004 0.000 1.412 2 I HN 0.297 nan 8.210 nan 0.000 0.531 3 E N 5.589 125.790 120.200 0.003 0.000 2.234 3 E HA 0.459 4.808 4.350 -0.000 0.000 0.266 3 E C -0.706 175.896 176.600 0.003 0.000 0.877 3 E CA -0.892 55.510 56.400 0.003 0.000 0.758 3 E CB 2.733 32.434 29.700 0.002 0.000 1.170 3 E HN 0.192 nan 8.360 nan 0.000 0.415 4 L N 1.251 122.476 121.223 0.003 0.000 2.569 4 L HA 0.400 4.740 4.340 -0.000 0.000 0.247 4 L C 0.453 177.325 176.870 0.002 0.000 1.135 4 L CA -0.688 54.154 54.840 0.003 0.000 0.812 4 L CB 0.172 42.234 42.059 0.004 0.000 1.431 4 L HN 0.467 nan 8.230 nan 0.000 0.499 5 L N 1.705 122.929 121.223 0.002 0.000 2.461 5 L HA 0.186 4.526 4.340 -0.000 0.000 0.272 5 L C -1.814 175.058 176.870 0.002 0.000 1.197 5 L CA -1.542 53.299 54.840 0.001 0.000 0.836 5 L CB -0.074 41.986 42.059 0.001 0.000 1.105 5 L HN 0.487 nan 8.230 nan 0.000 0.477 6 P HA 0.125 nan 4.420 nan 0.000 0.275 6 P C -0.694 176.608 177.300 0.003 0.000 1.228 6 P CA -0.507 62.594 63.100 0.002 0.000 0.786 6 P CB 0.641 32.342 31.700 0.001 0.000 0.927 7 E N 0.926 121.129 120.200 0.005 0.000 2.366 7 E HA 0.110 4.460 4.350 -0.000 0.000 0.266 7 E C -0.481 176.124 176.600 0.008 0.000 1.051 7 E CA -0.348 56.057 56.400 0.008 0.000 0.884 7 E CB 0.481 30.188 29.700 0.013 0.000 1.006 7 E HN 0.345 nan 8.360 nan 0.000 0.417 8 T N 5.623 120.182 114.554 0.008 0.000 2.902 8 T HA 0.110 4.459 4.350 -0.000 0.000 0.301 8 T C -2.181 172.526 174.700 0.012 0.000 1.012 8 T CA -0.903 61.201 62.100 0.007 0.000 1.151 8 T CB 0.420 69.291 68.868 0.004 0.000 0.946 8 T HN 0.402 nan 8.240 nan 0.000 0.542 9 P HA 0.229 nan 4.420 nan 0.000 0.271 9 P C -0.207 177.105 177.300 0.020 0.000 1.218 9 P CA -0.423 62.684 63.100 0.011 0.000 0.780 9 P CB 0.544 32.246 31.700 0.004 0.000 0.901 10 S N 1.645 117.363 115.700 0.029 0.000 2.603 10 S HA 0.239 4.709 4.470 -0.000 0.000 0.268 10 S C -0.493 174.125 174.600 0.030 0.000 1.317 10 S CA -0.370 57.860 58.200 0.050 0.000 1.012 10 S CB -0.051 63.191 63.200 0.070 0.000 0.926 10 S HN 0.308 nan 8.310 nan 0.000 0.539 11 Q N 1.186 121.009 119.800 0.037 0.000 2.421 11 Q HA 0.277 4.616 4.340 -0.000 0.000 0.280 11 Q C -0.342 175.679 176.000 0.036 0.000 1.085 11 Q CA -0.635 55.181 55.803 0.021 0.000 0.807 11 Q CB 1.623 30.365 28.738 0.007 0.000 1.405 11 Q HN 0.772 nan 8.270 nan 0.000 0.419 12 T N -0.214 114.352 114.554 0.021 0.000 2.855 12 T HA 0.193 4.543 4.350 -0.000 0.000 0.314 12 T C 1.063 175.776 174.700 0.021 0.000 1.077 12 T CA 0.809 62.926 62.100 0.029 0.000 1.095 12 T CB 0.538 69.406 68.868 -0.000 0.000 0.987 12 T HN 0.647 nan 8.240 nan 0.000 0.546 13 A N 2.475 125.313 122.820 0.031 0.000 2.072 13 A HA 0.531 4.851 4.320 -0.000 0.000 0.216 13 A C 1.433 178.973 177.584 -0.074 0.000 1.156 13 A CA 0.959 52.976 52.037 -0.033 0.000 0.701 13 A CB -1.283 17.706 19.000 -0.020 0.000 0.816 13 A HN 1.947 nan 8.150 nan 0.000 0.458 14 G N -0.961 107.801 108.800 -0.063 0.000 2.828 14 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.463 14 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.463 14 G C -1.412 173.377 174.900 -0.184 0.000 1.394 14 G CA -0.145 44.883 45.100 -0.121 0.000 0.862 14 G HN 0.196 nan 8.290 nan 0.000 0.540 15 P HA 0.051 nan 4.420 nan 0.000 0.231 15 P C 0.680 177.742 177.300 -0.396 0.000 1.168 15 P CA 1.287 64.126 63.100 -0.434 0.000 0.779 15 P CB 0.041 31.332 31.700 -0.681 0.000 0.844 16 Y N -1.166 119.126 120.300 -0.014 0.000 2.493 16 Y HA 0.138 4.688 4.550 -0.001 0.000 0.275 16 Y C 2.298 178.149 175.900 -0.081 0.000 1.183 16 Y CA -0.990 57.109 58.100 -0.001 0.000 1.258 16 Y CB -1.242 37.210 38.460 -0.013 0.000 1.108 16 Y HN -0.234 nan 8.280 nan 0.000 0.521 17 V N 0.504 120.333 119.914 -0.142 0.000 2.363 17 V HA -0.403 3.716 4.120 -0.000 0.000 0.254 17 V C 1.885 177.763 176.094 -0.359 0.000 1.074 17 V CA 2.548 64.646 62.300 -0.337 0.000 1.069 17 V CB -0.252 31.290 31.823 -0.468 0.000 0.659 17 V HN 0.555 nan 8.190 nan 0.000 0.455 18 H N 0.472 119.567 119.070 0.042 0.000 2.387 18 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 18 H C 2.214 177.553 175.328 0.019 0.000 1.099 18 H CA 2.133 58.224 56.048 0.072 0.000 1.315 18 H CB -0.497 29.393 29.762 0.214 0.000 1.380 18 H HN 0.652 nan 8.280 nan 0.000 0.513 19 I N -1.546 119.097 120.570 0.120 0.000 2.454 19 I HA -0.062 4.108 4.170 -0.000 0.000 0.254 19 I C 2.153 178.262 176.117 -0.014 0.000 1.156 19 I CA 1.873 63.204 61.300 0.051 0.000 1.433 19 I CB -0.445 37.577 38.000 0.037 0.000 1.082 19 I HN 0.251 nan 8.210 nan 0.000 0.432 20 G N 1.454 110.216 108.800 -0.063 0.000 2.576 20 G HA2 0.233 4.193 3.960 -0.000 0.000 0.210 20 G HA3 0.233 4.193 3.960 -0.000 0.000 0.210 20 G C 1.487 176.310 174.900 -0.128 0.000 1.143 20 G CA 0.041 45.080 45.100 -0.102 0.000 0.819 20 G HN 0.385 nan 8.290 nan 0.000 0.534 21 L N -0.164 120.940 121.223 -0.198 0.000 2.858 21 L HA 0.521 4.860 4.340 -0.000 0.000 0.251 21 L C 0.791 177.695 176.870 0.057 0.000 1.149 21 L CA 0.180 54.910 54.840 -0.184 0.000 0.955 21 L CB 0.984 42.631 42.059 -0.686 0.000 1.289 21 L HN 0.214 nan 8.230 nan 0.000 0.542 22 A N -0.258 122.589 122.820 0.046 0.000 3.464 22 A HA 0.352 4.672 4.320 -0.000 0.000 0.243 22 A C 0.533 178.072 177.584 -0.075 0.000 1.100 22 A CA -0.347 51.711 52.037 0.035 0.000 0.957 22 A CB -0.020 19.241 19.000 0.434 0.000 1.340 22 A HN 0.062 nan 8.150 nan 0.000 0.645 23 L N 0.364 121.521 121.223 -0.110 0.000 2.010 23 L HA -0.270 4.070 4.340 -0.000 0.000 0.219 23 L C 2.388 179.186 176.870 -0.120 0.000 1.077 23 L CA 2.699 57.485 54.840 -0.089 0.000 0.773 23 L CB -0.612 41.400 42.059 -0.079 0.000 0.892 23 L HN 0.789 nan 8.230 nan 0.000 0.436 24 E N -0.970 119.085 120.200 -0.242 0.000 2.021 24 E HA -0.315 4.034 4.350 -0.000 0.000 0.200 24 E C 2.240 178.738 176.600 -0.169 0.000 1.015 24 E CA 1.462 57.722 56.400 -0.232 0.000 0.824 24 E CB -0.248 29.221 29.700 -0.385 0.000 0.762 24 E HN 0.496 nan 8.360 nan 0.000 0.454 25 A N 0.998 123.685 122.820 -0.221 0.000 1.917 25 A HA -0.239 4.080 4.320 -0.000 0.000 0.219 25 A C 2.377 179.943 177.584 -0.030 0.000 1.182 25 A CA 2.182 54.098 52.037 -0.201 0.000 0.633 25 A CB -0.955 17.881 19.000 -0.274 0.000 0.819 25 A HN 0.415 nan 8.150 nan 0.000 0.448 26 A N -1.877 120.994 122.820 0.085 0.000 2.024 26 A HA 0.254 4.574 4.320 -0.000 0.000 0.220 26 A C 2.120 179.776 177.584 0.120 0.000 1.164 26 A CA 1.854 54.000 52.037 0.182 0.000 0.643 26 A CB -1.093 17.991 19.000 0.140 0.000 0.806 26 A HN 2.149 nan 8.150 nan 0.000 0.451 27 G N -1.669 107.160 108.800 0.048 0.000 2.130 27 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.216 27 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.216 27 G C -0.343 174.560 174.900 0.006 0.000 0.999 27 G CA 0.136 45.253 45.100 0.029 0.000 0.686 27 G HN 0.542 nan 8.290 nan 0.000 0.515 28 N N 0.732 119.428 118.700 -0.007 0.000 2.459 28 N HA 0.676 5.415 4.740 -0.000 0.000 0.288 28 N C -2.389 173.102 175.510 -0.032 0.000 1.186 28 N CA -1.675 51.365 53.050 -0.016 0.000 0.917 28 N CB 1.469 39.949 38.487 -0.012 0.000 1.219 28 N HN 0.097 nan 8.380 nan 0.000 0.525 29 P HA 0.085 nan 4.420 nan 0.000 0.271 29 P C -0.215 177.064 177.300 -0.035 0.000 1.218 29 P CA -0.082 63.001 63.100 -0.029 0.000 0.780 29 P CB 0.236 31.923 31.700 -0.020 0.000 0.901 30 T N 0.543 115.073 114.554 -0.039 0.000 2.923 30 T HA 0.576 4.926 4.350 -0.000 0.000 0.281 30 T C 0.442 175.130 174.700 -0.020 0.000 0.995 30 T CA -0.874 61.201 62.100 -0.041 0.000 0.985 30 T CB 1.319 70.153 68.868 -0.058 0.000 1.114 30 T HN 0.269 nan 8.240 nan 0.000 0.548 31 R N -0.065 120.429 120.500 -0.011 0.000 2.606 31 R HA 0.389 4.728 4.340 -0.000 0.000 0.249 31 R C 0.859 177.166 176.300 0.012 0.000 1.127 31 R CA -0.657 55.444 56.100 0.002 0.000 1.133 31 R CB 0.216 30.519 30.300 0.005 0.000 1.243 31 R HN 0.697 nan 8.270 nan 0.000 0.558 32 D N 0.498 120.909 120.400 0.018 0.000 2.103 32 D HA -0.162 4.478 4.640 -0.000 0.000 0.190 32 D C -0.029 176.297 176.300 0.044 0.000 0.997 32 D CA 1.684 55.700 54.000 0.027 0.000 0.833 32 D CB 0.234 41.050 40.800 0.027 0.000 0.961 32 D HN 0.264 nan 8.370 nan 0.000 0.447 33 Q N 0.224 120.056 119.800 0.054 0.000 2.316 33 Q HA 0.390 4.729 4.340 -0.000 0.000 0.264 33 Q C -0.877 175.179 176.000 0.093 0.000 0.987 33 Q CA -0.537 55.319 55.803 0.087 0.000 0.852 33 Q CB 2.113 30.911 28.738 0.100 0.000 1.287 33 Q HN 0.043 nan 8.270 nan 0.000 0.448 34 E N 2.243 122.521 120.200 0.130 0.000 2.340 34 E HA 0.418 4.768 4.350 -0.000 0.000 0.273 34 E C -0.917 175.829 176.600 0.244 0.000 0.891 34 E CA -0.708 55.777 56.400 0.143 0.000 0.757 34 E CB 2.277 32.035 29.700 0.096 0.000 1.231 34 E HN 0.538 nan 8.360 nan 0.000 0.439 35 I N 1.994 122.716 120.570 0.252 0.000 2.301 35 I HA 0.309 4.478 4.170 -0.000 0.000 0.292 35 I C 0.271 176.675 176.117 0.478 0.000 1.046 35 I CA -0.337 61.152 61.300 0.314 0.000 1.282 35 I CB 0.764 38.855 38.000 0.153 0.000 1.409 35 I HN 0.254 nan 8.210 nan 0.000 0.484 36 W N 5.875 127.269 121.300 0.156 0.000 3.810 36 W HA 0.201 4.861 4.660 -0.001 0.000 0.395 36 W C 0.377 176.948 176.519 0.087 0.000 1.216 36 W CA -0.550 56.863 57.345 0.113 0.000 0.895 36 W CB 1.324 30.851 29.460 0.112 0.000 2.031 36 W HN 0.533 nan 8.180 nan 0.000 0.639 37 N N 1.922 120.244 118.700 -0.630 0.000 2.362 37 N HA 0.024 4.763 4.740 -0.000 0.000 0.211 37 N C -0.514 174.980 175.510 -0.027 0.000 1.170 37 N CA 0.157 52.936 53.050 -0.452 0.000 0.828 37 N CB -0.144 37.921 38.487 -0.703 0.000 1.034 37 N HN 0.166 nan 8.380 nan 0.000 0.475 38 R N 0.265 120.798 120.500 0.055 0.000 2.363 38 R HA 0.332 4.671 4.340 -0.000 0.000 0.297 38 R C 0.252 176.582 176.300 0.050 0.000 1.208 38 R CA -0.440 55.727 56.100 0.112 0.000 1.121 38 R CB 0.277 30.634 30.300 0.094 0.000 1.124 38 R HN -0.001 nan 8.270 nan 0.000 0.561 39 L N 1.282 122.512 121.223 0.012 0.000 2.179 39 L HA 0.282 4.622 4.340 -0.000 0.000 0.208 39 L C 0.730 177.522 176.870 -0.129 0.000 1.096 39 L CA 1.154 55.907 54.840 -0.145 0.000 0.779 39 L CB -0.147 41.792 42.059 -0.199 0.000 0.922 39 L HN 0.528 nan 8.230 nan 0.000 0.443 40 A N -1.006 121.872 122.820 0.097 0.000 2.401 40 A HA 0.614 4.934 4.320 -0.000 0.000 0.310 40 A C -0.403 177.290 177.584 0.181 0.000 1.075 40 A CA -0.697 51.459 52.037 0.197 0.000 0.746 40 A CB 1.016 20.141 19.000 0.209 0.000 1.277 40 A HN 0.015 nan 8.150 nan 0.000 0.425 41 K N 2.052 122.560 120.400 0.181 0.000 2.118 41 K HA 0.346 4.666 4.320 -0.000 0.000 0.267 41 K C -1.923 174.816 176.600 0.231 0.000 0.991 41 K CA -1.790 54.589 56.287 0.153 0.000 0.916 41 K CB 1.167 33.725 32.500 0.096 0.000 1.041 41 K HN 0.277 nan 8.250 nan 0.000 0.455 42 P HA -0.246 nan 4.420 nan 0.000 0.218 42 P C 0.255 177.553 177.300 -0.004 0.000 1.150 42 P CA 1.509 64.628 63.100 0.032 0.000 0.841 42 P CB 0.085 31.778 31.700 -0.012 0.000 0.784 43 D N -1.581 118.855 120.400 0.059 0.000 2.434 43 D HA 0.147 4.787 4.640 -0.000 0.000 0.232 43 D C 0.035 176.394 176.300 0.098 0.000 1.166 43 D CA -0.334 53.694 54.000 0.046 0.000 0.830 43 D CB -0.528 40.286 40.800 0.024 0.000 0.960 43 D HN 0.007 nan 8.370 nan 0.000 0.497 44 A N 1.735 124.680 122.820 0.209 0.000 2.290 44 A HA 0.548 4.868 4.320 -0.000 0.000 0.310 44 A C -2.306 175.394 177.584 0.193 0.000 1.202 44 A CA -1.376 50.770 52.037 0.182 0.000 0.837 44 A CB 0.673 19.778 19.000 0.176 0.000 1.139 44 A HN 0.084 nan 8.150 nan 0.000 0.509 45 P HA 0.429 nan 4.420 nan 0.000 0.269 45 P C 0.435 177.681 177.300 -0.090 0.000 1.209 45 P CA 1.084 64.175 63.100 -0.015 0.000 0.776 45 P CB 0.849 32.508 31.700 -0.068 0.000 0.876 46 G N 0.963 109.724 108.800 -0.064 0.000 2.423 46 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.684 46 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.684 46 G C -1.231 173.659 174.900 -0.017 0.000 1.309 46 G CA -0.756 44.270 45.100 -0.124 0.000 0.950 46 G HN 0.688 nan 8.290 nan 0.000 0.587 47 E N 0.506 120.666 120.200 -0.068 0.000 2.070 47 E HA 0.251 4.601 4.350 -0.000 0.000 0.282 47 E C 0.153 176.764 176.600 0.019 0.000 1.104 47 E CA -0.533 55.869 56.400 0.004 0.000 0.876 47 E CB -0.051 29.623 29.700 -0.043 0.000 1.055 47 E HN 0.490 nan 8.360 nan 0.000 0.401 48 H N 5.474 124.537 119.070 -0.012 0.000 2.975 48 H HA 0.123 4.679 4.556 -0.000 0.000 0.303 48 H C 0.380 175.741 175.328 0.055 0.000 1.023 48 H CA 0.321 56.386 56.048 0.029 0.000 1.473 48 H CB 0.240 30.027 29.762 0.043 0.000 1.498 48 H HN 0.484 nan 8.280 nan 0.000 0.549 49 I N 0.952 121.605 120.570 0.138 0.000 3.042 49 I HA 0.425 4.595 4.170 -0.000 0.000 0.310 49 I C -1.253 174.950 176.117 0.143 0.000 1.117 49 I CA -1.458 59.942 61.300 0.167 0.000 1.003 49 I CB 2.257 40.412 38.000 0.258 0.000 1.228 49 I HN 0.244 nan 8.210 nan 0.000 0.443 50 L N 4.655 125.950 121.223 0.121 0.000 2.313 50 L HA 0.662 5.002 4.340 -0.000 0.000 0.283 50 L C -1.497 175.417 176.870 0.075 0.000 1.013 50 L CA -0.248 54.601 54.840 0.016 0.000 0.816 50 L CB 1.465 43.507 42.059 -0.027 0.000 1.236 50 L HN 0.628 nan 8.230 nan 0.000 0.419 51 L N 6.113 127.368 121.223 0.054 0.000 2.325 51 L HA 0.712 5.052 4.340 -0.000 0.000 0.278 51 L C -0.970 175.844 176.870 -0.093 0.000 1.023 51 L CA -1.023 53.898 54.840 0.135 0.000 0.811 51 L CB 1.776 44.017 42.059 0.304 0.000 1.249 51 L HN 0.660 nan 8.230 nan 0.000 0.431 52 L N 0.712 121.725 121.223 -0.350 0.000 2.518 52 L HA 1.081 5.421 4.340 -0.000 0.000 0.257 52 L C -0.623 175.614 176.870 -1.055 0.000 0.980 52 L CA -0.487 53.874 54.840 -0.799 0.000 0.837 52 L CB 1.474 43.288 42.059 -0.409 0.000 1.410 52 L HN 0.613 nan 8.230 nan 0.000 0.410 53 G N 0.748 108.625 108.800 -1.538 0.000 2.495 53 G HA2 0.607 4.566 3.960 -0.000 0.000 0.294 53 G HA3 0.607 4.566 3.960 -0.000 0.000 0.294 53 G C -2.086 172.386 174.900 -0.714 0.000 1.397 53 G CA -0.623 43.930 45.100 -0.911 0.000 0.790 53 G HN 0.793 nan 8.290 nan 0.000 0.486 54 Q N -1.305 118.357 119.800 -0.231 0.000 2.433 54 Q HA 0.699 5.039 4.340 -0.000 0.000 0.279 54 Q C -1.149 174.822 176.000 -0.048 0.000 1.105 54 Q CA -0.985 54.730 55.803 -0.148 0.000 0.815 54 Q CB 3.309 31.905 28.738 -0.237 0.000 1.403 54 Q HN 0.417 nan 8.270 nan 0.000 0.435 55 V N 1.529 121.347 119.914 -0.161 0.000 2.487 55 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 55 V C -1.404 174.496 176.094 -0.323 0.000 1.028 55 V CA -0.818 61.442 62.300 -0.067 0.000 0.860 55 V CB 0.883 32.752 31.823 0.077 0.000 0.991 55 V HN 0.627 nan 8.190 nan 0.000 0.427 56 Y N 2.239 122.576 120.300 0.062 0.000 2.429 56 Y HA 0.564 5.113 4.550 -0.001 0.000 0.342 56 Y C 0.372 176.298 175.900 0.043 0.000 1.004 56 Y CA -0.992 57.136 58.100 0.046 0.000 1.075 56 Y CB 1.581 40.046 38.460 0.009 0.000 1.214 56 Y HN 0.854 nan 8.280 nan 0.000 0.455 57 D N -0.092 120.415 120.400 0.178 0.000 2.478 57 D HA 0.226 4.866 4.640 -0.000 0.000 0.269 57 D C 1.400 177.748 176.300 0.079 0.000 1.232 57 D CA -0.494 53.572 54.000 0.110 0.000 1.059 57 D CB 0.435 41.292 40.800 0.095 0.000 1.104 57 D HN 0.643 nan 8.370 nan 0.000 0.566 58 G N -1.051 107.774 108.800 0.041 0.000 2.559 58 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 58 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 58 G C 0.903 175.779 174.900 -0.041 0.000 1.126 58 G CA 0.175 45.281 45.100 0.009 0.000 0.778 58 G HN 0.452 nan 8.290 nan 0.000 0.543 59 N N 0.212 118.858 118.700 -0.090 0.000 2.280 59 N HA 0.122 4.862 4.740 -0.000 0.000 0.192 59 N C 1.585 176.820 175.510 -0.458 0.000 1.109 59 N CA 0.814 53.718 53.050 -0.242 0.000 0.855 59 N CB 0.598 38.959 38.487 -0.210 0.000 0.974 59 N HN 0.366 nan 8.380 nan 0.000 0.482 60 G N 0.603 109.249 108.800 -0.257 0.000 2.131 60 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.223 60 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.223 60 G C -0.462 174.452 174.900 0.023 0.000 0.990 60 G CA -0.185 44.831 45.100 -0.140 0.000 0.671 60 G HN 0.535 nan 8.290 nan 0.000 0.521 61 H N -0.696 118.506 119.070 0.219 0.000 2.463 61 H HA 0.627 5.182 4.556 -0.001 0.000 0.332 61 H C 0.875 176.271 175.328 0.113 0.000 1.127 61 H CA -1.082 55.069 56.048 0.171 0.000 1.238 61 H CB 1.256 31.072 29.762 0.090 0.000 1.478 61 H HN 0.184 nan 8.280 nan 0.000 0.499 62 L N 2.391 123.690 121.223 0.126 0.000 2.490 62 L HA 0.036 4.375 4.340 -0.000 0.000 0.274 62 L C -0.242 176.626 176.870 -0.004 0.000 1.201 62 L CA -0.329 54.434 54.840 -0.127 0.000 0.869 62 L CB 0.409 42.403 42.059 -0.108 0.000 1.123 62 L HN 0.389 nan 8.230 nan 0.000 0.484 63 V N 4.854 124.749 119.914 -0.031 0.000 2.320 63 V HA 0.191 4.311 4.120 -0.000 0.000 0.265 63 V C 0.968 177.119 176.094 0.095 0.000 1.048 63 V CA -0.270 62.062 62.300 0.054 0.000 0.865 63 V CB 0.666 32.524 31.823 0.059 0.000 1.043 63 V HN 0.699 nan 8.190 nan 0.000 0.474 64 R N 1.981 122.561 120.500 0.134 0.000 2.310 64 R HA 0.079 4.419 4.340 -0.000 0.000 0.202 64 R C 0.276 176.798 176.300 0.370 0.000 0.933 64 R CA 0.364 56.596 56.100 0.221 0.000 1.054 64 R CB 0.142 30.580 30.300 0.230 0.000 0.985 64 R HN 0.828 nan 8.270 nan 0.000 0.489 65 D N -0.686 119.904 120.400 0.316 0.000 2.501 65 D HA -0.023 4.617 4.640 -0.000 0.000 0.224 65 D C 0.121 176.661 176.300 0.400 0.000 1.202 65 D CA -0.383 53.885 54.000 0.447 0.000 0.829 65 D CB 0.146 41.106 40.800 0.266 0.000 1.023 65 D HN -0.036 nan 8.370 nan 0.000 0.499 66 S N -0.093 115.803 115.700 0.326 0.000 2.585 66 S HA 0.468 4.938 4.470 -0.000 0.000 0.273 66 S C -0.354 174.474 174.600 0.380 0.000 1.339 66 S CA -0.809 57.559 58.200 0.281 0.000 1.028 66 S CB 0.703 64.014 63.200 0.184 0.000 0.906 66 S HN 0.232 nan 8.310 nan 0.000 0.528 67 F N 2.122 122.177 119.950 0.175 0.000 2.547 67 F HA 0.719 5.246 4.527 -0.000 0.000 0.316 67 F C -1.786 174.118 175.800 0.173 0.000 1.121 67 F CA -1.140 56.959 58.000 0.165 0.000 0.911 67 F CB 1.203 40.253 39.000 0.083 0.000 1.179 67 F HN 0.560 nan 8.300 nan 0.000 0.443 68 L N 5.040 125.818 121.223 -0.741 0.000 2.381 68 L HA 0.558 4.898 4.340 -0.000 0.000 0.268 68 L C -0.960 175.468 176.870 -0.738 0.000 0.997 68 L CA -0.544 53.955 54.840 -0.569 0.000 0.818 68 L CB 2.251 43.941 42.059 -0.615 0.000 1.310 68 L HN 0.541 nan 8.230 nan 0.000 0.416 69 E N 1.674 121.686 120.200 -0.312 0.000 2.222 69 E HA 0.676 5.026 4.350 -0.000 0.000 0.267 69 E C -1.243 175.263 176.600 -0.157 0.000 0.884 69 E CA -0.856 55.388 56.400 -0.260 0.000 0.764 69 E CB 3.063 32.822 29.700 0.098 0.000 1.169 69 E HN 0.415 nan 8.360 nan 0.000 0.413 70 V N -0.209 119.549 119.914 -0.260 0.000 2.769 70 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 70 V C -1.026 175.186 176.094 0.197 0.000 1.061 70 V CA -0.813 61.455 62.300 -0.053 0.000 0.931 70 V CB 2.151 33.888 31.823 -0.144 0.000 1.010 70 V HN 0.819 nan 8.190 nan 0.000 0.433 71 W N 5.752 127.104 121.300 0.086 0.000 2.884 71 W HA 0.654 5.314 4.660 0.000 0.000 0.336 71 W C -1.389 175.270 176.519 0.234 0.000 1.038 71 W CA -0.452 57.027 57.345 0.223 0.000 1.247 71 W CB 2.089 31.718 29.460 0.281 0.000 1.351 71 W HN 1.027 nan 8.180 nan 0.000 0.446 72 Q N 3.802 123.538 119.800 -0.106 0.000 2.462 72 Q HA 0.796 5.136 4.340 -0.000 0.000 0.285 72 Q C -1.464 174.149 176.000 -0.644 0.000 1.035 72 Q CA -0.968 54.663 55.803 -0.286 0.000 0.799 72 Q CB 2.113 30.771 28.738 -0.133 0.000 1.452 72 Q HN 0.359 nan 8.270 nan 0.000 0.404 73 A N 1.277 123.521 122.820 -0.961 0.000 2.286 73 A HA 0.486 4.806 4.320 -0.000 0.000 0.286 73 A C -0.341 176.928 177.584 -0.525 0.000 1.097 73 A CA -0.122 51.307 52.037 -1.013 0.000 0.821 73 A CB 0.180 18.477 19.000 -1.171 0.000 1.076 73 A HN 0.884 nan 8.150 nan 0.000 0.490 74 D N 0.501 120.606 120.400 -0.491 0.000 2.346 74 D HA 0.306 4.946 4.640 -0.000 0.000 0.249 74 D C 1.191 177.127 176.300 -0.607 0.000 1.308 74 D CA 0.263 53.751 54.000 -0.852 0.000 0.987 74 D CB 0.123 40.498 40.800 -0.709 0.000 1.114 74 D HN 0.463 nan 8.370 nan 0.000 0.529 75 A N -0.345 122.117 122.820 -0.596 0.000 2.019 75 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 75 A C 1.515 178.925 177.584 -0.289 0.000 1.164 75 A CA 1.072 52.874 52.037 -0.392 0.000 0.644 75 A CB -0.691 18.106 19.000 -0.337 0.000 0.805 75 A HN 0.569 nan 8.150 nan 0.000 0.449 76 N N -0.284 118.253 118.700 -0.271 0.000 2.370 76 N HA 0.154 4.894 4.740 -0.000 0.000 0.198 76 N C 0.949 176.344 175.510 -0.192 0.000 1.156 76 N CA 0.850 53.786 53.050 -0.190 0.000 0.839 76 N CB 0.195 38.593 38.487 -0.148 0.000 0.989 76 N HN 0.601 nan 8.380 nan 0.000 0.468 77 G N 1.132 109.776 108.800 -0.259 0.000 2.221 77 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.265 77 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.265 77 G C -0.318 174.423 174.900 -0.265 0.000 1.041 77 G CA 0.080 45.018 45.100 -0.271 0.000 0.807 77 G HN 0.425 nan 8.290 nan 0.000 0.502 78 E N -1.064 118.968 120.200 -0.280 0.000 2.199 78 E HA 0.532 4.882 4.350 -0.000 0.000 0.269 78 E C -0.772 175.678 176.600 -0.250 0.000 0.899 78 E CA -0.978 55.310 56.400 -0.187 0.000 0.772 78 E CB 1.140 30.790 29.700 -0.083 0.000 1.155 78 E HN 0.257 nan 8.360 nan 0.000 0.408 79 Y N 2.018 122.251 120.300 -0.111 0.000 2.404 79 Y HA 0.087 4.637 4.550 -0.000 0.000 0.344 79 Y C 0.182 176.058 175.900 -0.040 0.000 0.995 79 Y CA -0.464 57.517 58.100 -0.198 0.000 1.201 79 Y CB 0.822 39.158 38.460 -0.207 0.000 1.151 79 Y HN 0.211 nan 8.280 nan 0.000 0.517 80 Q N 3.911 123.768 119.800 0.095 0.000 2.490 80 Q HA 0.059 4.399 4.340 -0.000 0.000 0.226 80 Q C 0.399 176.562 176.000 0.273 0.000 1.132 80 Q CA -0.211 55.689 55.803 0.163 0.000 0.928 80 Q CB 0.598 29.435 28.738 0.166 0.000 1.299 80 Q HN 0.799 nan 8.270 nan 0.000 0.528 81 D N 0.177 120.797 120.400 0.366 0.000 2.323 81 D HA -0.047 4.593 4.640 -0.000 0.000 0.209 81 D C 0.187 176.658 176.300 0.285 0.000 0.973 81 D CA 0.078 54.357 54.000 0.464 0.000 0.874 81 D CB 0.256 41.304 40.800 0.415 0.000 0.930 81 D HN 0.254 nan 8.370 nan 0.000 0.521 82 A N 0.694 123.633 122.820 0.200 0.000 2.671 82 A HA 0.215 4.535 4.320 -0.000 0.000 0.306 82 A C -0.773 176.901 177.584 0.149 0.000 1.473 82 A CA -0.569 51.556 52.037 0.148 0.000 1.155 82 A CB -1.165 17.894 19.000 0.099 0.000 1.123 82 A HN 0.279 nan 8.150 nan 0.000 0.545 83 Y N 3.399 123.752 120.300 0.089 0.000 2.544 83 Y HA 0.268 4.818 4.550 -0.000 0.000 0.330 83 Y C 0.296 176.236 175.900 0.068 0.000 1.136 83 Y CA 1.029 59.184 58.100 0.090 0.000 1.417 83 Y CB 0.299 38.809 38.460 0.083 0.000 1.229 83 Y HN 0.721 nan 8.280 nan 0.000 0.532 84 N N 5.420 123.916 118.700 -0.340 0.000 2.521 84 N HA 0.104 4.844 4.740 -0.000 0.000 0.269 84 N C -0.400 174.965 175.510 -0.242 0.000 1.079 84 N CA -0.512 52.461 53.050 -0.128 0.000 0.980 84 N CB 1.112 39.578 38.487 -0.036 0.000 1.667 84 N HN 0.800 nan 8.380 nan 0.000 0.498 85 L N 1.765 122.938 121.223 -0.085 0.000 2.376 85 L HA 0.034 4.373 4.340 -0.000 0.000 0.219 85 L C 1.521 178.373 176.870 -0.030 0.000 1.133 85 L CA 0.935 55.750 54.840 -0.041 0.000 0.816 85 L CB 0.041 42.137 42.059 0.062 0.000 0.933 85 L HN 0.609 nan 8.230 nan 0.000 0.449 86 E N -0.329 119.855 120.200 -0.026 0.000 2.299 86 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 86 E C 0.274 176.864 176.600 -0.016 0.000 0.998 86 E CA -0.174 56.222 56.400 -0.008 0.000 0.851 86 E CB 0.237 29.939 29.700 0.004 0.000 0.795 86 E HN 0.414 nan 8.360 nan 0.000 0.492 87 N N 0.449 119.120 118.700 -0.049 0.000 2.407 87 N HA -0.037 4.702 4.740 -0.000 0.000 0.250 87 N C 0.433 175.940 175.510 -0.005 0.000 1.236 87 N CA 0.317 53.346 53.050 -0.036 0.000 0.879 87 N CB 0.949 39.384 38.487 -0.086 0.000 1.088 87 N HN 0.055 nan 8.380 nan 0.000 0.450 88 A N 1.456 124.304 122.820 0.045 0.000 2.014 88 A HA 0.014 4.333 4.320 -0.000 0.000 0.218 88 A C 0.276 177.955 177.584 0.158 0.000 1.163 88 A CA 0.990 53.080 52.037 0.088 0.000 0.652 88 A CB -0.219 18.835 19.000 0.090 0.000 0.808 88 A HN 0.590 nan 8.150 nan 0.000 0.449 89 F N -0.383 119.540 119.950 -0.044 0.000 2.604 89 F HA 0.460 4.987 4.527 -0.000 0.000 0.316 89 F C -1.647 174.108 175.800 -0.075 0.000 1.136 89 F CA -1.176 56.787 58.000 -0.062 0.000 0.989 89 F CB 1.340 40.291 39.000 -0.080 0.000 1.258 89 F HN -0.058 nan 8.300 nan 0.000 0.451 90 N N 3.588 121.741 118.700 -0.911 0.000 2.342 90 N HA 0.198 4.938 4.740 -0.000 0.000 0.293 90 N C -0.025 174.905 175.510 -0.966 0.000 1.026 90 N CA -0.335 52.309 53.050 -0.676 0.000 0.857 90 N CB 2.211 40.375 38.487 -0.539 0.000 1.256 90 N HN 0.601 nan 8.380 nan 0.000 0.484 91 S N 0.940 116.395 115.700 -0.408 0.000 2.453 91 S HA 0.016 4.485 4.470 -0.000 0.000 0.231 91 S C 0.299 174.983 174.600 0.141 0.000 1.005 91 S CA 0.681 58.732 58.200 -0.249 0.000 0.949 91 S CB -0.066 62.908 63.200 -0.377 0.000 0.774 91 S HN 0.522 nan 8.310 nan 0.000 0.510 92 F N 0.611 120.736 119.950 0.291 0.000 2.458 92 F HA 0.671 5.198 4.527 -0.000 0.000 0.330 92 F C 0.300 176.263 175.800 0.272 0.000 1.082 92 F CA -0.294 57.961 58.000 0.425 0.000 0.995 92 F CB 1.361 40.655 39.000 0.490 0.000 1.170 92 F HN 0.010 nan 8.300 nan 0.000 0.478 93 G N 4.235 112.611 108.800 -0.707 0.000 2.649 93 G HA2 0.646 4.605 3.960 -0.000 0.000 0.290 93 G HA3 0.646 4.605 3.960 -0.000 0.000 0.290 93 G C -1.983 172.404 174.900 -0.855 0.000 1.426 93 G CA -1.127 43.634 45.100 -0.566 0.000 0.794 93 G HN 0.695 nan 8.290 nan 0.000 0.483 94 R N -0.735 119.444 120.500 -0.534 0.000 2.698 94 R HA 0.793 5.132 4.340 -0.000 0.000 0.275 94 R C -1.217 174.555 176.300 -0.880 0.000 1.001 94 R CA -0.749 55.019 56.100 -0.553 0.000 0.896 94 R CB 2.527 32.761 30.300 -0.110 0.000 1.218 94 R HN 0.633 nan 8.270 nan 0.000 0.462 95 T N -0.166 113.848 114.554 -0.900 0.000 2.787 95 T HA 0.838 5.188 4.350 -0.000 0.000 0.297 95 T C -1.809 172.663 174.700 -0.379 0.000 1.221 95 T CA -0.381 61.163 62.100 -0.927 0.000 1.006 95 T CB 1.944 70.484 68.868 -0.546 0.000 1.328 95 T HN 0.729 nan 8.240 nan 0.000 0.509 96 A N 1.035 123.873 122.820 0.030 0.000 2.606 96 A HA 0.777 5.097 4.320 -0.000 0.000 0.293 96 A C -0.204 177.562 177.584 0.303 0.000 1.082 96 A CA -0.426 51.803 52.037 0.318 0.000 0.685 96 A CB 1.130 20.552 19.000 0.702 0.000 1.284 96 A HN 1.132 nan 8.150 nan 0.000 0.408 97 T N -0.348 114.381 114.554 0.292 0.000 2.882 97 T HA 0.573 4.923 4.350 -0.000 0.000 0.287 97 T C 0.466 175.189 174.700 0.038 0.000 0.992 97 T CA 0.298 62.529 62.100 0.218 0.000 1.076 97 T CB 0.688 69.700 68.868 0.239 0.000 0.961 97 T HN 1.507 nan 8.240 nan 0.000 0.490 98 T N 0.936 115.478 114.554 -0.020 0.000 2.901 98 T HA 0.234 4.584 4.350 -0.000 0.000 0.301 98 T C 0.614 175.287 174.700 -0.045 0.000 1.012 98 T CA -0.735 61.268 62.100 -0.161 0.000 1.135 98 T CB -0.054 68.775 68.868 -0.065 0.000 0.936 98 T HN 0.438 nan 8.240 nan 0.000 0.539 99 F N 1.149 121.112 119.950 0.021 0.000 2.641 99 F HA 0.070 4.596 4.527 -0.000 0.000 0.298 99 F C 1.574 177.386 175.800 0.020 0.000 1.146 99 F CA -0.405 57.606 58.000 0.019 0.000 1.464 99 F CB -0.900 38.105 39.000 0.008 0.000 1.101 99 F HN 0.627 nan 8.300 nan 0.000 0.585 100 D N 0.487 120.967 120.400 0.135 0.000 2.502 100 D HA 0.150 4.790 4.640 -0.000 0.000 0.271 100 D C 2.217 178.555 176.300 0.063 0.000 1.228 100 D CA 0.444 54.496 54.000 0.087 0.000 1.032 100 D CB -0.916 39.919 40.800 0.058 0.000 0.925 100 D HN 0.026 nan 8.370 nan 0.000 0.248 101 A N -0.056 122.786 122.820 0.037 0.000 1.958 101 A HA 0.074 4.394 4.320 -0.000 0.000 0.221 101 A C 1.853 179.444 177.584 0.011 0.000 1.178 101 A CA 2.973 55.023 52.037 0.022 0.000 0.642 101 A CB -1.430 17.573 19.000 0.005 0.000 0.816 101 A HN 1.152 nan 8.150 nan 0.000 0.453 102 G N -0.988 107.824 108.800 0.019 0.000 2.248 102 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.263 102 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.263 102 G C -0.237 174.660 174.900 -0.005 0.000 1.082 102 G CA 0.492 45.606 45.100 0.025 0.000 0.863 102 G HN 0.841 nan 8.290 nan 0.000 0.495 103 E N 0.138 120.325 120.200 -0.022 0.000 2.183 103 E HA 0.600 4.950 4.350 -0.000 0.000 0.271 103 E C 0.784 177.368 176.600 -0.025 0.000 0.919 103 E CA -1.376 54.960 56.400 -0.107 0.000 0.781 103 E CB 1.066 30.683 29.700 -0.138 0.000 1.140 103 E HN 0.432 nan 8.360 nan 0.000 0.402 104 W N 2.871 124.166 121.300 -0.008 0.000 2.509 104 W HA 0.645 5.305 4.660 -0.000 0.000 0.351 104 W C -0.805 175.692 176.519 -0.038 0.000 1.107 104 W CA -0.856 56.475 57.345 -0.023 0.000 1.264 104 W CB 0.729 30.164 29.460 -0.042 0.000 1.312 104 W HN 0.533 nan 8.180 nan 0.000 0.608 105 T N -0.127 114.586 114.554 0.265 0.000 2.883 105 T HA 0.715 5.065 4.350 -0.000 0.000 0.301 105 T C -1.778 172.993 174.700 0.118 0.000 1.158 105 T CA -0.833 61.319 62.100 0.087 0.000 1.007 105 T CB 2.291 71.126 68.868 -0.055 0.000 1.186 105 T HN 0.572 nan 8.240 nan 0.000 0.499 106 L N 1.524 122.739 121.223 -0.013 0.000 2.482 106 L HA 0.516 4.856 4.340 -0.000 0.000 0.263 106 L C -1.282 175.453 176.870 -0.226 0.000 0.957 106 L CA -0.515 54.298 54.840 -0.046 0.000 0.836 106 L CB 2.087 44.206 42.059 0.099 0.000 1.324 106 L HN 0.868 nan 8.230 nan 0.000 0.406 107 H N 3.262 122.365 119.070 0.056 0.000 2.581 107 H HA 0.520 5.075 4.556 -0.000 0.000 0.308 107 H C -0.544 174.828 175.328 0.073 0.000 1.040 107 H CA -0.255 55.842 56.048 0.082 0.000 1.231 107 H CB 1.801 31.615 29.762 0.087 0.000 1.396 107 H HN 0.632 nan 8.280 nan 0.000 0.467 108 T N 1.728 116.363 114.554 0.135 0.000 2.598 108 T HA 0.471 4.821 4.350 -0.000 0.000 0.289 108 T C -1.074 173.614 174.700 -0.019 0.000 1.056 108 T CA -0.443 61.722 62.100 0.109 0.000 1.088 108 T CB 1.221 70.164 68.868 0.125 0.000 1.519 108 T HN 0.380 nan 8.240 nan 0.000 0.488 109 V N 0.394 120.271 119.914 -0.061 0.000 2.823 109 V HA 0.726 4.846 4.120 -0.000 0.000 0.312 109 V C -0.431 175.545 176.094 -0.197 0.000 1.072 109 V CA -1.050 61.109 62.300 -0.235 0.000 0.937 109 V CB 1.606 33.162 31.823 -0.446 0.000 1.013 109 V HN 0.927 nan 8.190 nan 0.000 0.430 110 K N 5.186 125.442 120.400 -0.241 0.000 2.436 110 K HA 0.313 4.632 4.320 -0.000 0.000 0.282 110 K C -2.221 174.164 176.600 -0.357 0.000 1.044 110 K CA -1.270 54.790 56.287 -0.378 0.000 1.028 110 K CB 0.661 32.874 32.500 -0.477 0.000 0.919 110 K HN 0.713 nan 8.250 nan 0.000 0.474 111 P HA 0.053 nan 4.420 nan 0.000 0.274 111 P C -0.110 176.999 177.300 -0.319 0.000 1.231 111 P CA -0.343 62.554 63.100 -0.339 0.000 0.790 111 P CB 0.995 32.505 31.700 -0.316 0.000 0.951 112 G N 1.115 109.719 108.800 -0.326 0.000 2.621 112 G HA2 0.371 4.331 3.960 -0.000 0.000 0.271 112 G HA3 0.371 4.331 3.960 -0.000 0.000 0.271 112 G C -0.446 174.327 174.900 -0.213 0.000 1.236 112 G CA -0.584 44.369 45.100 -0.245 0.000 0.958 112 G HN 0.367 nan 8.290 nan 0.000 0.512 113 V N -0.193 119.639 119.914 -0.137 0.000 2.607 113 V HA 0.471 4.590 4.120 -0.000 0.000 0.289 113 V C 0.554 176.609 176.094 -0.066 0.000 1.053 113 V CA -0.299 61.958 62.300 -0.071 0.000 0.996 113 V CB 0.995 32.800 31.823 -0.031 0.000 0.995 113 V HN 0.771 nan 8.190 nan 0.000 0.476 114 V N 1.511 121.420 119.914 -0.008 0.000 2.962 114 V HA 0.713 4.833 4.120 -0.000 0.000 0.313 114 V C -0.618 175.519 176.094 0.070 0.000 1.099 114 V CA -1.011 61.309 62.300 0.033 0.000 0.971 114 V CB 2.305 34.176 31.823 0.080 0.000 1.028 114 V HN 0.706 nan 8.190 nan 0.000 0.430 115 N N 2.979 121.713 118.700 0.058 0.000 2.487 115 N HA 0.401 5.140 4.740 -0.000 0.000 0.292 115 N C -0.282 175.255 175.510 0.045 0.000 1.108 115 N CA -0.338 52.738 53.050 0.044 0.000 0.956 115 N CB 1.504 40.008 38.487 0.027 0.000 1.176 115 N HN 1.051 nan 8.380 nan 0.000 0.484 116 N N -0.087 118.628 118.700 0.025 0.000 2.327 116 N HA 0.129 4.869 4.740 -0.000 0.000 0.257 116 N C 0.757 176.269 175.510 0.002 0.000 1.281 116 N CA -0.259 52.793 53.050 0.004 0.000 0.942 116 N CB -0.032 38.445 38.487 -0.016 0.000 1.199 116 N HN 0.427 nan 8.380 nan 0.000 0.532 117 A N -0.675 122.140 122.820 -0.009 0.000 2.019 117 A HA 0.046 4.366 4.320 -0.000 0.000 0.219 117 A C 1.895 179.478 177.584 -0.001 0.000 1.164 117 A CA 1.835 53.869 52.037 -0.005 0.000 0.644 117 A CB -1.235 17.759 19.000 -0.011 0.000 0.805 117 A HN 0.886 nan 8.150 nan 0.000 0.449 118 A N -1.687 121.132 122.820 -0.003 0.000 2.278 118 A HA 0.429 4.749 4.320 -0.000 0.000 0.212 118 A C 1.680 179.266 177.584 0.002 0.000 1.213 118 A CA 1.046 53.082 52.037 -0.001 0.000 0.840 118 A CB -1.047 17.952 19.000 -0.003 0.000 0.866 118 A HN 1.842 nan 8.150 nan 0.000 0.489 119 G N -1.472 107.331 108.800 0.005 0.000 2.148 119 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.254 119 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.254 119 G C 0.113 175.018 174.900 0.008 0.000 0.981 119 G CA 0.212 45.317 45.100 0.008 0.000 0.670 119 G HN 0.844 nan 8.290 nan 0.000 0.528 120 V N 2.375 122.293 119.914 0.008 0.000 2.407 120 V HA 0.488 4.608 4.120 -0.000 0.000 0.278 120 V C -1.362 174.742 176.094 0.017 0.000 1.037 120 V CA -1.708 60.597 62.300 0.009 0.000 0.900 120 V CB 1.557 33.382 31.823 0.003 0.000 0.983 120 V HN 0.186 nan 8.190 nan 0.000 0.459 121 P HA 0.212 nan 4.420 nan 0.000 0.271 121 P C -0.685 176.646 177.300 0.052 0.000 1.216 121 P CA -0.065 63.056 63.100 0.035 0.000 0.776 121 P CB 0.659 32.374 31.700 0.026 0.000 0.881 122 M N 1.610 121.263 119.600 0.087 0.000 2.472 122 M HA 0.507 4.986 4.480 -0.000 0.000 0.331 122 M C 0.577 177.002 176.300 0.208 0.000 1.170 122 M CA -0.909 54.471 55.300 0.134 0.000 1.009 122 M CB 1.955 34.636 32.600 0.135 0.000 1.672 122 M HN 0.323 nan 8.290 nan 0.000 0.453 123 A N 2.996 125.992 122.820 0.293 0.000 2.425 123 A HA 0.424 4.743 4.320 -0.000 0.000 0.242 123 A C -2.444 175.359 177.584 0.365 0.000 1.077 123 A CA -1.076 51.160 52.037 0.331 0.000 0.781 123 A CB -0.815 18.424 19.000 0.398 0.000 1.020 123 A HN 0.439 nan 8.150 nan 0.000 0.494 124 P HA 0.124 nan 4.420 nan 0.000 0.264 124 P C -0.581 176.807 177.300 0.147 0.000 1.183 124 P CA 1.009 64.168 63.100 0.099 0.000 0.763 124 P CB 0.227 31.935 31.700 0.013 0.000 0.807 125 H N 1.509 120.503 119.070 -0.127 0.000 3.042 125 H HA 0.504 5.059 4.556 -0.000 0.000 0.346 125 H C -1.465 173.719 175.328 -0.240 0.000 1.294 125 H CA -0.981 54.821 56.048 -0.410 0.000 1.141 125 H CB 0.691 29.913 29.762 -0.901 0.000 1.872 125 H HN 0.170 nan 8.280 nan 0.000 0.541 126 I N 2.218 122.646 120.570 -0.236 0.000 2.378 126 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 126 I C -0.249 175.861 176.117 -0.012 0.000 0.992 126 I CA -0.789 60.433 61.300 -0.130 0.000 1.154 126 I CB 1.574 39.496 38.000 -0.129 0.000 1.315 126 I HN 0.399 nan 8.210 nan 0.000 0.448 127 N N 7.343 126.125 118.700 0.136 0.000 2.499 127 N HA 0.558 5.298 4.740 -0.000 0.000 0.281 127 N C -0.787 174.856 175.510 0.220 0.000 1.098 127 N CA -0.152 53.043 53.050 0.241 0.000 0.979 127 N CB 2.273 40.975 38.487 0.360 0.000 1.121 127 N HN 0.423 nan 8.380 nan 0.000 0.466 128 I N 0.736 121.451 120.570 0.240 0.000 2.582 128 I HA 0.188 4.358 4.170 -0.000 0.000 0.292 128 I C -0.331 175.934 176.117 0.247 0.000 1.066 128 I CA -0.545 60.859 61.300 0.174 0.000 1.053 128 I CB 2.067 40.138 38.000 0.119 0.000 1.241 128 I HN 0.222 nan 8.210 nan 0.000 0.421 129 S N 5.745 121.548 115.700 0.171 0.000 2.478 129 S HA 0.602 5.072 4.470 -0.000 0.000 0.312 129 S C -0.864 173.655 174.600 -0.135 0.000 1.094 129 S CA -0.446 57.798 58.200 0.073 0.000 1.081 129 S CB 1.592 64.930 63.200 0.230 0.000 1.007 129 S HN 0.382 nan 8.310 nan 0.000 0.475 130 L N 4.341 125.374 121.223 -0.318 0.000 2.322 130 L HA 0.779 5.119 4.340 -0.000 0.000 0.281 130 L C -1.807 174.817 176.870 -0.410 0.000 1.014 130 L CA -0.203 54.496 54.840 -0.234 0.000 0.815 130 L CB 0.373 42.359 42.059 -0.121 0.000 1.247 130 L HN 0.516 nan 8.230 nan 0.000 0.421 131 F N 4.220 124.214 119.950 0.073 0.000 2.563 131 F HA 0.945 5.472 4.527 -0.001 0.000 0.316 131 F C 0.270 176.128 175.800 0.097 0.000 1.076 131 F CA -0.044 58.020 58.000 0.107 0.000 0.921 131 F CB 2.082 41.205 39.000 0.204 0.000 1.209 131 F HN 0.790 nan 8.300 nan 0.000 0.462 132 A N 1.673 124.624 122.820 0.218 0.000 2.490 132 A HA 0.587 4.907 4.320 -0.000 0.000 0.292 132 A C -1.282 176.335 177.584 0.056 0.000 1.047 132 A CA -1.201 50.913 52.037 0.128 0.000 0.632 132 A CB 1.092 20.157 19.000 0.107 0.000 1.323 132 A HN 0.888 nan 8.150 nan 0.000 0.448 133 R N 0.283 120.794 120.500 0.019 0.000 2.489 133 R HA 0.476 4.816 4.340 -0.000 0.000 0.287 133 R C 0.884 177.177 176.300 -0.011 0.000 1.053 133 R CA 1.045 57.132 56.100 -0.022 0.000 1.036 133 R CB 0.344 30.605 30.300 -0.065 0.000 0.966 133 R HN 2.564 nan 8.270 nan 0.000 0.432 134 G N 3.255 112.044 108.800 -0.018 0.000 2.213 134 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.236 134 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.236 134 G C 0.076 174.957 174.900 -0.030 0.000 0.991 134 G CA 0.049 45.138 45.100 -0.019 0.000 0.629 134 G HN 0.582 nan 8.290 nan 0.000 0.517 135 I N 2.005 122.557 120.570 -0.029 0.000 2.330 135 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 135 I C 0.953 177.050 176.117 -0.033 0.000 1.025 135 I CA -0.980 60.286 61.300 -0.057 0.000 1.197 135 I CB 1.212 39.166 38.000 -0.076 0.000 1.358 135 I HN -0.068 nan 8.210 nan 0.000 0.467 136 N N 5.303 123.975 118.700 -0.047 0.000 2.142 136 N HA 0.048 4.788 4.740 -0.000 0.000 0.186 136 N C 0.306 175.807 175.510 -0.015 0.000 1.023 136 N CA 1.302 54.335 53.050 -0.028 0.000 0.852 136 N CB 0.575 39.041 38.487 -0.035 0.000 0.998 136 N HN 0.532 nan 8.380 nan 0.000 0.424 137 I N 1.645 122.176 120.570 -0.064 0.000 2.533 137 I HA 0.079 4.249 4.170 -0.000 0.000 0.290 137 I C -0.410 175.577 176.117 -0.216 0.000 1.056 137 I CA -0.931 60.321 61.300 -0.079 0.000 1.057 137 I CB 1.362 39.292 38.000 -0.117 0.000 1.240 137 I HN 0.163 nan 8.210 nan 0.000 0.423 138 H N 6.791 125.652 119.070 -0.348 0.000 3.016 138 H HA 0.126 4.682 4.556 -0.001 0.000 0.345 138 H C -1.322 173.596 175.328 -0.683 0.000 1.066 138 H CA -0.064 55.569 56.048 -0.692 0.000 1.390 138 H CB 0.323 29.240 29.762 -1.410 0.000 1.344 138 H HN 0.473 nan 8.280 nan 0.000 0.605 139 L N 3.289 124.112 121.223 -0.667 0.000 2.307 139 L HA 0.240 4.580 4.340 -0.000 0.000 0.282 139 L C 0.413 177.044 176.870 -0.398 0.000 1.051 139 L CA -0.660 53.793 54.840 -0.646 0.000 0.804 139 L CB 0.932 42.414 42.059 -0.962 0.000 1.197 139 L HN 0.575 nan 8.230 nan 0.000 0.431 140 H N 1.210 120.265 119.070 -0.026 0.000 2.459 140 H HA 0.500 5.056 4.556 -0.001 0.000 0.332 140 H C -0.410 175.193 175.328 0.459 0.000 1.094 140 H CA -0.196 55.990 56.048 0.230 0.000 1.224 140 H CB 2.253 32.175 29.762 0.267 0.000 1.449 140 H HN 0.518 nan 8.280 nan 0.000 0.484 141 T N 1.998 116.912 114.554 0.599 0.000 2.754 141 T HA 0.559 4.909 4.350 -0.000 0.000 0.296 141 T C -0.839 174.159 174.700 0.497 0.000 1.205 141 T CA -0.758 61.643 62.100 0.501 0.000 1.009 141 T CB 1.894 70.966 68.868 0.341 0.000 1.368 141 T HN 0.603 nan 8.240 nan 0.000 0.509 142 R N 0.805 121.558 120.500 0.421 0.000 2.744 142 R HA 0.642 4.981 4.340 -0.000 0.000 0.279 142 R C -1.358 174.833 176.300 -0.181 0.000 0.977 142 R CA -0.809 55.376 56.100 0.141 0.000 0.906 142 R CB 2.099 32.450 30.300 0.084 0.000 1.197 142 R HN 0.488 nan 8.270 nan 0.000 0.463 143 L N 3.146 124.068 121.223 -0.501 0.000 2.298 143 L HA 0.501 4.841 4.340 -0.000 0.000 0.284 143 L C -1.470 174.886 176.870 -0.857 0.000 1.013 143 L CA -0.520 53.749 54.840 -0.952 0.000 0.824 143 L CB 0.521 41.952 42.059 -1.047 0.000 1.221 143 L HN 0.573 nan 8.230 nan 0.000 0.418 144 Y N 3.591 123.511 120.300 -0.633 0.000 2.568 144 Y HA 0.564 5.114 4.550 -0.001 0.000 0.327 144 Y C -0.540 174.959 175.900 -0.668 0.000 1.163 144 Y CA -0.400 57.416 58.100 -0.474 0.000 1.219 144 Y CB 1.570 39.948 38.460 -0.136 0.000 1.308 144 Y HN 0.354 nan 8.280 nan 0.000 0.503 145 F N 0.562 120.522 119.950 0.016 0.000 2.469 145 F HA 0.236 4.763 4.527 -0.000 0.000 0.332 145 F C 0.933 176.788 175.800 0.093 0.000 1.103 145 F CA -1.484 56.473 58.000 -0.072 0.000 0.979 145 F CB 0.873 39.657 39.000 -0.360 0.000 1.137 145 F HN 0.525 nan 8.300 nan 0.000 0.463 146 D N 0.055 120.658 120.400 0.338 0.000 2.309 146 D HA -0.201 4.439 4.640 -0.000 0.000 0.212 146 D C 0.868 177.299 176.300 0.218 0.000 0.968 146 D CA 1.124 55.266 54.000 0.237 0.000 0.882 146 D CB -0.594 40.325 40.800 0.198 0.000 0.918 146 D HN 0.599 nan 8.370 nan 0.000 0.503 147 D N -0.240 120.334 120.400 0.289 0.000 2.328 147 D HA -0.059 4.581 4.640 -0.000 0.000 0.226 147 D C 0.407 176.790 176.300 0.138 0.000 1.066 147 D CA 0.072 54.188 54.000 0.194 0.000 0.861 147 D CB -0.184 40.740 40.800 0.207 0.000 0.912 147 D HN 0.085 nan 8.370 nan 0.000 0.521 148 E N 0.128 120.422 120.200 0.155 0.000 2.815 148 E HA 0.331 4.681 4.350 -0.000 0.000 0.211 148 E C 1.193 177.851 176.600 0.096 0.000 1.004 148 E CA -0.244 56.226 56.400 0.117 0.000 1.173 148 E CB 0.848 30.642 29.700 0.157 0.000 1.163 148 E HN 0.286 nan 8.360 nan 0.000 0.449 149 A N 0.824 123.691 122.820 0.078 0.000 1.903 149 A HA -0.317 4.002 4.320 -0.000 0.000 0.219 149 A C 2.111 179.713 177.584 0.030 0.000 1.191 149 A CA 1.707 53.773 52.037 0.049 0.000 0.638 149 A CB -0.277 18.748 19.000 0.043 0.000 0.823 149 A HN 0.280 nan 8.150 nan 0.000 0.451 150 Q N -1.023 118.795 119.800 0.029 0.000 2.061 150 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 150 Q C 2.469 178.480 176.000 0.019 0.000 0.984 150 Q CA 1.603 57.417 55.803 0.019 0.000 0.846 150 Q CB -0.389 28.358 28.738 0.016 0.000 0.902 150 Q HN 0.712 nan 8.270 nan 0.000 0.421 151 A N 1.188 124.029 122.820 0.034 0.000 1.898 151 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 151 A C 1.735 179.340 177.584 0.036 0.000 1.181 151 A CA 1.442 53.505 52.037 0.044 0.000 0.620 151 A CB -0.464 18.577 19.000 0.070 0.000 0.819 151 A HN 0.291 nan 8.150 nan 0.000 0.442 152 N N 0.724 119.440 118.700 0.027 0.000 2.149 152 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 152 N C 1.744 177.200 175.510 -0.090 0.000 1.019 152 N CA 1.563 54.577 53.050 -0.060 0.000 0.857 152 N CB -0.552 37.895 38.487 -0.067 0.000 0.997 152 N HN 0.479 nan 8.380 nan 0.000 0.426 153 A N 0.746 123.541 122.820 -0.042 0.000 2.067 153 A HA -0.045 4.274 4.320 -0.000 0.000 0.219 153 A C 1.862 179.425 177.584 -0.036 0.000 1.158 153 A CA 1.096 53.109 52.037 -0.040 0.000 0.661 153 A CB -0.035 18.952 19.000 -0.021 0.000 0.801 153 A HN 0.171 nan 8.150 nan 0.000 0.452 154 K N -1.304 119.082 120.400 -0.024 0.000 2.358 154 K HA 0.105 4.424 4.320 -0.000 0.000 0.197 154 K C 0.121 176.711 176.600 -0.018 0.000 1.025 154 K CA -0.199 56.078 56.287 -0.016 0.000 1.104 154 K CB -0.132 32.367 32.500 -0.002 0.000 0.855 154 K HN 0.408 nan 8.250 nan 0.000 0.531 155 C N 4.154 123.435 119.300 -0.032 0.000 2.590 155 C HA 0.033 4.493 4.460 -0.000 0.000 0.411 155 C C -0.802 174.166 174.990 -0.037 0.000 1.420 155 C CA -1.468 57.535 59.018 -0.025 0.000 1.643 155 C CB 0.382 28.081 27.740 -0.068 0.000 2.528 155 C HN 0.320 nan 8.230 nan 0.000 0.606 156 P HA -0.076 nan 4.420 nan 0.000 0.221 156 P C 1.480 178.754 177.300 -0.043 0.000 1.150 156 P CA 1.308 64.391 63.100 -0.028 0.000 0.800 156 P CB 0.055 31.742 31.700 -0.022 0.000 0.787 157 V N -0.155 119.723 119.914 -0.060 0.000 2.302 157 V HA -0.146 3.974 4.120 -0.000 0.000 0.243 157 V C 2.581 178.652 176.094 -0.039 0.000 1.036 157 V CA 1.140 63.386 62.300 -0.091 0.000 1.020 157 V CB -1.213 30.497 31.823 -0.188 0.000 0.657 157 V HN -0.017 nan 8.190 nan 0.000 0.453 158 L N 0.864 122.039 121.223 -0.081 0.000 2.042 158 L HA -0.159 4.180 4.340 -0.000 0.000 0.210 158 L C 2.164 179.005 176.870 -0.049 0.000 1.076 158 L CA 1.811 56.579 54.840 -0.119 0.000 0.749 158 L CB -1.206 40.640 42.059 -0.356 0.000 0.893 158 L HN 0.374 nan 8.230 nan 0.000 0.432 159 N N -0.726 117.945 118.700 -0.047 0.000 2.520 159 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 159 N C 1.752 177.262 175.510 0.001 0.000 1.068 159 N CA 0.752 53.787 53.050 -0.025 0.000 0.911 159 N CB -0.007 38.463 38.487 -0.028 0.000 0.961 159 N HN 0.394 nan 8.380 nan 0.000 0.446 160 L N 0.614 121.848 121.223 0.019 0.000 2.418 160 L HA 0.132 4.472 4.340 -0.000 0.000 0.218 160 L C 0.507 177.418 176.870 0.068 0.000 1.125 160 L CA 0.222 55.088 54.840 0.043 0.000 0.835 160 L CB 0.051 42.138 42.059 0.046 0.000 0.953 160 L HN -0.008 nan 8.230 nan 0.000 0.454 161 I N 0.107 120.721 120.570 0.072 0.000 2.347 161 I HA -0.029 4.140 4.170 -0.000 0.000 0.294 161 I C 1.359 177.491 176.117 0.025 0.000 1.090 161 I CA 0.017 61.354 61.300 0.061 0.000 1.314 161 I CB 0.750 38.785 38.000 0.058 0.000 1.423 161 I HN 0.156 nan 8.210 nan 0.000 0.503 162 E N 3.935 124.149 120.200 0.023 0.000 2.065 162 E HA -0.210 4.140 4.350 -0.000 0.000 0.201 162 E C 0.396 176.998 176.600 0.003 0.000 1.016 162 E CA 1.331 57.739 56.400 0.012 0.000 0.818 162 E CB 0.173 29.881 29.700 0.013 0.000 0.749 162 E HN 0.564 nan 8.360 nan 0.000 0.453 163 Q N 0.156 119.955 119.800 -0.001 0.000 2.322 163 Q HA 0.103 4.443 4.340 -0.000 0.000 0.256 163 Q C -1.779 174.214 176.000 -0.013 0.000 0.960 163 Q CA -1.861 53.938 55.803 -0.008 0.000 0.934 163 Q CB 1.207 29.938 28.738 -0.011 0.000 1.200 163 Q HN 0.127 nan 8.270 nan 0.000 0.435 164 P HA -0.228 nan 4.420 nan 0.000 0.217 164 P C 0.454 177.742 177.300 -0.020 0.000 1.148 164 P CA 1.461 64.549 63.100 -0.018 0.000 0.834 164 P CB 0.540 32.231 31.700 -0.016 0.000 0.783 165 Q N -0.395 119.394 119.800 -0.018 0.000 2.224 165 Q HA -0.058 4.282 4.340 -0.000 0.000 0.203 165 Q C 2.315 178.300 176.000 -0.025 0.000 0.970 165 Q CA 1.193 56.984 55.803 -0.019 0.000 0.865 165 Q CB -0.750 27.977 28.738 -0.019 0.000 0.922 165 Q HN 0.333 nan 8.270 nan 0.000 0.445 166 R N 0.368 120.850 120.500 -0.029 0.000 2.115 166 R HA 0.064 4.403 4.340 -0.000 0.000 0.226 166 R C 2.107 178.383 176.300 -0.040 0.000 1.100 166 R CA 0.804 56.878 56.100 -0.042 0.000 0.980 166 R CB -0.069 30.203 30.300 -0.046 0.000 0.875 166 R HN 0.268 nan 8.270 nan 0.000 0.445 167 R N 0.970 121.452 120.500 -0.030 0.000 2.096 167 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 167 R C 1.859 178.145 176.300 -0.022 0.000 1.127 167 R CA 1.274 57.354 56.100 -0.034 0.000 0.968 167 R CB -0.215 30.052 30.300 -0.054 0.000 0.861 167 R HN 0.382 nan 8.270 nan 0.000 0.440 168 E N 0.340 120.532 120.200 -0.013 0.000 2.267 168 E HA -0.161 4.188 4.350 -0.000 0.000 0.197 168 E C 1.890 178.514 176.600 0.040 0.000 0.998 168 E CA 1.620 58.026 56.400 0.010 0.000 0.830 168 E CB -0.175 29.528 29.700 0.004 0.000 0.751 168 E HN 0.485 nan 8.360 nan 0.000 0.491 169 T N -0.819 113.750 114.554 0.024 0.000 2.962 169 T HA -0.053 4.297 4.350 -0.000 0.000 0.270 169 T C 1.718 176.524 174.700 0.178 0.000 1.088 169 T CA 0.568 62.689 62.100 0.034 0.000 1.127 169 T CB -0.131 68.701 68.868 -0.061 0.000 0.883 169 T HN 0.112 nan 8.240 nan 0.000 0.493 170 L N 0.034 121.365 121.223 0.179 0.000 2.592 170 L HA 0.440 4.779 4.340 -0.000 0.000 0.227 170 L C 0.399 177.392 176.870 0.205 0.000 1.127 170 L CA -0.032 54.974 54.840 0.277 0.000 0.884 170 L CB -0.157 42.045 42.059 0.238 0.000 1.065 170 L HN 0.276 nan 8.230 nan 0.000 0.457 171 I N 0.959 121.641 120.570 0.185 0.000 2.297 171 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 171 I C 0.662 176.888 176.117 0.182 0.000 1.033 171 I CA -0.306 61.069 61.300 0.125 0.000 1.253 171 I CB 1.278 39.337 38.000 0.098 0.000 1.396 171 I HN -0.045 nan 8.210 nan 0.000 0.476 172 A N 5.340 128.207 122.820 0.079 0.000 2.401 172 A HA 0.605 4.924 4.320 -0.000 0.000 0.259 172 A C 0.386 178.154 177.584 0.306 0.000 1.103 172 A CA -0.494 51.669 52.037 0.210 0.000 0.789 172 A CB 0.217 19.223 19.000 0.011 0.000 1.035 172 A HN 0.722 nan 8.150 nan 0.000 0.491 173 K N 2.875 123.448 120.400 0.288 0.000 2.262 173 K HA 0.401 4.721 4.320 -0.000 0.000 0.282 173 K C 0.247 176.965 176.600 0.198 0.000 1.066 173 K CA -0.551 55.870 56.287 0.223 0.000 0.901 173 K CB 0.359 32.936 32.500 0.129 0.000 1.089 173 K HN 0.897 nan 8.250 nan 0.000 0.476 174 R N 1.442 122.023 120.500 0.135 0.000 2.537 174 R HA 0.390 4.730 4.340 -0.000 0.000 0.280 174 R C 0.112 176.313 176.300 -0.165 0.000 1.058 174 R CA 0.744 56.691 56.100 -0.255 0.000 1.057 174 R CB -0.198 29.918 30.300 -0.306 0.000 0.973 174 R HN 1.025 nan 8.270 nan 0.000 0.438 175 C N 0.427 119.587 119.300 -0.234 0.000 3.251 175 C HA 0.664 5.124 4.460 -0.000 0.000 0.376 175 C C -1.128 173.780 174.990 -0.136 0.000 1.791 175 C CA -0.961 57.981 59.018 -0.126 0.000 1.163 175 C CB 1.414 29.115 27.740 -0.066 0.000 2.128 175 C HN 0.881 nan 8.230 nan 0.000 0.429 176 E N -0.404 119.747 120.200 -0.080 0.000 2.308 176 E HA 0.676 5.026 4.350 -0.000 0.000 0.275 176 E C -1.913 174.665 176.600 -0.038 0.000 0.890 176 E CA -0.381 55.983 56.400 -0.062 0.000 0.754 176 E CB 2.384 32.052 29.700 -0.053 0.000 1.207 176 E HN 0.632 nan 8.360 nan 0.000 0.426 177 V N 4.027 123.925 119.914 -0.026 0.000 2.409 177 V HA 0.185 4.305 4.120 -0.000 0.000 0.291 177 V C -0.884 175.210 176.094 0.001 0.000 1.020 177 V CA -0.535 61.757 62.300 -0.012 0.000 0.848 177 V CB 1.506 33.321 31.823 -0.013 0.000 0.990 177 V HN 0.932 nan 8.190 nan 0.000 0.430 178 D N 4.512 124.913 120.400 0.002 0.000 2.740 178 D HA -0.160 4.480 4.640 -0.000 0.000 0.231 178 D C 1.227 177.530 176.300 0.005 0.000 1.194 178 D CA 1.402 55.406 54.000 0.007 0.000 0.673 178 D CB -0.788 40.022 40.800 0.016 0.000 0.995 178 D HN 1.314 nan 8.370 nan 0.000 0.411 179 G N 0.015 108.812 108.800 -0.004 0.000 2.379 179 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.297 179 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.297 179 G C 0.217 175.113 174.900 -0.006 0.000 1.004 179 G CA 0.994 46.090 45.100 -0.008 0.000 0.921 179 G HN 0.660 nan 8.290 nan 0.000 0.511 180 K N -0.148 120.249 120.400 -0.005 0.000 2.371 180 K HA 0.658 4.978 4.320 -0.000 0.000 0.251 180 K C 0.287 176.878 176.600 -0.014 0.000 0.934 180 K CA -0.478 55.811 56.287 0.004 0.000 0.798 180 K CB 1.069 33.586 32.500 0.028 0.000 1.204 180 K HN -0.020 nan 8.250 nan 0.000 0.427 181 T N 2.499 117.042 114.554 -0.019 0.000 2.871 181 T HA 0.447 4.797 4.350 -0.000 0.000 0.296 181 T C -0.389 174.283 174.700 -0.047 0.000 0.998 181 T CA 0.571 62.631 62.100 -0.067 0.000 1.162 181 T CB 0.158 68.994 68.868 -0.053 0.000 0.947 181 T HN 0.655 nan 8.240 nan 0.000 0.536 182 A N 3.390 126.132 122.820 -0.129 0.000 2.556 182 A HA 0.792 5.112 4.320 -0.000 0.000 0.294 182 A C -1.893 175.601 177.584 -0.151 0.000 1.091 182 A CA -0.885 51.125 52.037 -0.045 0.000 0.704 182 A CB 1.414 20.398 19.000 -0.026 0.000 1.300 182 A HN 0.720 nan 8.150 nan 0.000 0.406 183 Y N -0.155 120.191 120.300 0.076 0.000 2.421 183 Y HA 0.616 5.165 4.550 -0.000 0.000 0.339 183 Y C 0.180 176.119 175.900 0.066 0.000 0.996 183 Y CA -0.471 57.696 58.100 0.111 0.000 1.046 183 Y CB 2.063 40.648 38.460 0.208 0.000 1.226 183 Y HN 0.781 nan 8.280 nan 0.000 0.445 184 R N 3.307 123.932 120.500 0.209 0.000 2.294 184 R HA 0.514 4.854 4.340 -0.000 0.000 0.319 184 R C -1.950 174.498 176.300 0.246 0.000 0.984 184 R CA -0.484 55.685 56.100 0.115 0.000 0.861 184 R CB 0.559 30.881 30.300 0.037 0.000 1.104 184 R HN 0.621 nan 8.270 nan 0.000 0.451 185 F N 4.836 124.809 119.950 0.039 0.000 2.532 185 F HA 0.356 4.883 4.527 -0.001 0.000 0.365 185 F C -1.208 174.701 175.800 0.181 0.000 1.112 185 F CA -1.151 56.928 58.000 0.132 0.000 1.082 185 F CB 0.930 40.058 39.000 0.214 0.000 1.319 185 F HN 0.508 nan 8.300 nan 0.000 0.457 186 D N 6.012 126.281 120.400 -0.219 0.000 2.210 186 D HA 0.426 5.066 4.640 -0.000 0.000 0.249 186 D C -0.126 175.952 176.300 -0.370 0.000 1.062 186 D CA 0.132 54.049 54.000 -0.138 0.000 0.891 186 D CB 2.304 43.135 40.800 0.052 0.000 1.186 186 D HN 0.407 nan 8.370 nan 0.000 0.432 187 I N 2.054 122.535 120.570 -0.149 0.000 2.378 187 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 187 I C 0.256 176.434 176.117 0.102 0.000 0.992 187 I CA -0.687 60.542 61.300 -0.118 0.000 1.154 187 I CB 1.220 39.224 38.000 0.007 0.000 1.315 187 I HN -0.041 nan 8.210 nan 0.000 0.448 188 R N 6.611 127.148 120.500 0.062 0.000 2.246 188 R HA 0.443 4.782 4.340 -0.000 0.000 0.332 188 R C 0.569 176.973 176.300 0.175 0.000 0.974 188 R CA -0.494 55.679 56.100 0.122 0.000 0.837 188 R CB 1.625 31.936 30.300 0.018 0.000 1.145 188 R HN 0.672 nan 8.270 nan 0.000 0.467 189 I N 0.717 121.417 120.570 0.217 0.000 2.353 189 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 189 I C 1.020 177.264 176.117 0.211 0.000 1.119 189 I CA 1.274 62.731 61.300 0.263 0.000 1.417 189 I CB 0.105 38.169 38.000 0.107 0.000 1.078 189 I HN 0.504 nan 8.210 nan 0.000 0.421 190 Q N -0.190 119.683 119.800 0.122 0.000 2.391 190 Q HA 0.478 4.818 4.340 -0.000 0.000 0.279 190 Q C -0.431 175.591 176.000 0.036 0.000 1.028 190 Q CA 0.092 55.939 55.803 0.074 0.000 0.836 190 Q CB 2.310 31.076 28.738 0.047 0.000 1.414 190 Q HN 0.288 nan 8.270 nan 0.000 0.397 191 G N 2.154 110.964 108.800 0.017 0.000 2.445 191 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.212 191 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.212 191 G C -0.938 173.951 174.900 -0.020 0.000 1.217 191 G CA -0.234 44.862 45.100 -0.007 0.000 1.002 191 G HN 0.666 nan 8.290 nan 0.000 0.574 192 E N 1.506 121.685 120.200 -0.036 0.000 2.351 192 E HA 0.393 4.743 4.350 -0.000 0.000 0.266 192 E C 1.294 177.859 176.600 -0.058 0.000 1.031 192 E CA 1.148 57.520 56.400 -0.047 0.000 0.911 192 E CB -0.168 29.498 29.700 -0.057 0.000 0.986 192 E HN 2.264 nan 8.360 nan 0.000 0.446 193 G N 4.021 112.788 108.800 -0.054 0.000 2.198 193 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.260 193 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.260 193 G C 0.121 174.979 174.900 -0.070 0.000 1.025 193 G CA 0.564 45.626 45.100 -0.063 0.000 0.769 193 G HN 0.670 nan 8.290 nan 0.000 0.507 194 E N 0.833 120.999 120.200 -0.056 0.000 2.465 194 E HA 0.264 4.614 4.350 -0.000 0.000 0.260 194 E C 0.710 177.218 176.600 -0.153 0.000 0.980 194 E CA 0.321 56.688 56.400 -0.055 0.000 0.927 194 E CB 0.249 29.942 29.700 -0.012 0.000 0.934 194 E HN 0.240 nan 8.360 nan 0.000 0.459 195 T N 3.294 117.690 114.554 -0.263 0.000 2.930 195 T HA 0.064 4.414 4.350 -0.000 0.000 0.306 195 T C -0.015 174.190 174.700 -0.825 0.000 1.045 195 T CA -0.625 61.164 62.100 -0.519 0.000 1.134 195 T CB 0.900 69.376 68.868 -0.654 0.000 0.961 195 T HN 0.266 nan 8.240 nan 0.000 0.545 196 V N 4.004 123.555 119.914 -0.605 0.000 2.740 196 V HA 0.278 4.398 4.120 -0.000 0.000 0.303 196 V C -0.323 175.205 176.094 -0.945 0.000 1.054 196 V CA 0.282 62.219 62.300 -0.605 0.000 1.106 196 V CB -0.131 31.421 31.823 -0.452 0.000 0.957 196 V HN 0.648 nan 8.190 nan 0.000 0.486 197 F N 3.841 123.544 119.950 -0.413 0.000 2.565 197 F HA 0.705 5.231 4.527 -0.000 0.000 0.313 197 F C -0.319 175.251 175.800 -0.383 0.000 1.091 197 F CA -0.833 56.960 58.000 -0.346 0.000 0.915 197 F CB 1.563 40.472 39.000 -0.153 0.000 1.208 197 F HN 0.244 nan 8.300 nan 0.000 0.453 198 F N 0.346 120.489 119.950 0.322 0.000 2.497 198 F HA 0.533 5.059 4.527 -0.001 0.000 0.331 198 F C -0.294 175.611 175.800 0.174 0.000 1.060 198 F CA -0.991 57.162 58.000 0.254 0.000 0.989 198 F CB 1.159 40.365 39.000 0.344 0.000 1.245 198 F HN 0.256 nan 8.300 nan 0.000 0.486 199 D N 0.655 121.263 120.400 0.347 0.000 2.629 199 D HA 0.551 5.191 4.640 -0.000 0.000 0.250 199 D C -1.241 175.174 176.300 0.191 0.000 1.126 199 D CA -0.208 53.861 54.000 0.116 0.000 0.852 199 D CB 1.149 41.997 40.800 0.080 0.000 1.335 199 D HN 0.290 nan 8.370 nan 0.000 0.518 200 F N 0.000 119.974 119.950 0.040 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.985 58.000 -0.026 0.000 1.383 200 F CB 0.000 38.944 39.000 -0.094 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574