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 3lvb_1_A DATA FIRST_RESID 6 DATA SEQUENCE SRSKVSVAPL HLESAKEPPL NTYKPKEPFT ATIVSVESLV GPKAPGETcH DATA SEQUENCE IVIDHGGNVP YWEGQSYGVI PPGENPKKPG APQNVRLYSI ASTRYGDNFD DATA SEQUENCE GRTGSLCVRR AVYYDPETGK EDPSKNGVCS NFLcNSKPGD KIQLTGPSGK DATA SEQUENCE IMLLPEEDPN ATHIMIATGT GVAPFRGYLR RMFMEDVPNY RFGGLAWLFL DATA SEQUENCE GVANSDSLLY DEEFTSYLKQ YPDNFRYDKA LSREQKNRSG GKMYVQDKIE DATA SEQUENCE EYSDEIFKLL DGGAHIYFCG LKGMMPGIQD TLKKVAERRG ESWDQKLAQL DATA SEQUENCE KKNKQWHVEV Y 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.582 174.600 -0.029 0.000 1.055 6 S CA 0.000 58.184 58.200 -0.028 0.000 1.107 6 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 7 R N 0.604 121.086 120.500 -0.029 0.000 7.395 7 R HA -0.030 4.309 4.340 -0.002 0.000 0.232 7 R C -0.461 175.824 176.300 -0.025 0.000 0.867 7 R CA 0.831 56.916 56.100 -0.025 0.000 1.754 7 R CB -0.861 29.424 30.300 -0.024 0.000 1.221 7 R HN 0.302 nan 8.270 nan 0.000 0.878 8 S N 1.580 117.274 115.700 -0.010 0.000 2.436 8 S HA 0.094 4.563 4.470 -0.002 0.000 0.228 8 S C 0.259 174.871 174.600 0.020 0.000 1.014 8 S CA 0.869 59.071 58.200 0.003 0.000 0.950 8 S CB 0.104 63.306 63.200 0.004 0.000 0.784 8 S HN 0.379 nan 8.310 nan 0.000 0.504 9 K N 1.570 121.982 120.400 0.021 0.000 2.298 9 K HA 0.280 4.599 4.320 -0.002 0.000 0.280 9 K C -0.714 175.836 176.600 -0.085 0.000 1.032 9 K CA -0.317 55.973 56.287 0.006 0.000 0.958 9 K CB 1.320 33.833 32.500 0.021 0.000 0.978 9 K HN -0.022 nan 8.250 nan 0.000 0.472 10 V N 2.818 122.637 119.914 -0.159 0.000 2.583 10 V HA 0.014 4.133 4.120 -0.002 0.000 0.287 10 V C 0.169 176.066 176.094 -0.328 0.000 1.051 10 V CA -0.303 61.795 62.300 -0.337 0.000 1.010 10 V CB 1.412 32.833 31.823 -0.670 0.000 0.988 10 V HN 0.773 nan 8.190 nan 0.000 0.478 11 S N 3.681 119.208 115.700 -0.288 0.000 2.549 11 S HA 0.405 4.874 4.470 -0.002 0.000 0.283 11 S C -0.069 174.376 174.600 -0.259 0.000 1.320 11 S CA -0.495 57.568 58.200 -0.228 0.000 1.058 11 S CB 1.044 64.149 63.200 -0.158 0.000 0.882 11 S HN 0.785 nan 8.310 nan 0.000 0.498 12 V N -0.344 119.399 119.914 -0.284 0.000 2.960 12 V HA 1.064 5.183 4.120 -0.002 0.000 0.315 12 V C -0.230 175.676 176.094 -0.314 0.000 1.087 12 V CA -1.056 61.035 62.300 -0.349 0.000 0.982 12 V CB 1.364 32.666 31.823 -0.869 0.000 1.039 12 V HN 1.017 nan 8.190 nan 0.000 0.437 13 A N 3.077 125.815 122.820 -0.135 0.000 2.606 13 A HA 1.017 5.336 4.320 -0.002 0.000 0.293 13 A C -3.251 174.418 177.584 0.142 0.000 1.082 13 A CA -1.535 50.490 52.037 -0.019 0.000 0.685 13 A CB 2.186 21.185 19.000 -0.001 0.000 1.284 13 A HN 0.761 nan 8.150 nan 0.000 0.408 14 P HA 0.397 nan 4.420 nan 0.000 0.292 14 P C 0.320 177.576 177.300 -0.073 0.000 1.283 14 P CA -0.423 62.627 63.100 -0.085 0.000 0.835 14 P CB 1.251 32.769 31.700 -0.303 0.000 1.017 15 L N 2.033 123.248 121.223 -0.014 0.000 2.450 15 L HA -0.157 4.182 4.340 -0.002 0.000 0.224 15 L C 2.469 179.371 176.870 0.054 0.000 1.149 15 L CA 0.830 55.699 54.840 0.047 0.000 0.816 15 L CB -0.964 41.112 42.059 0.028 0.000 0.932 15 L HN 0.611 nan 8.230 nan 0.000 0.449 16 H N -0.818 118.303 119.070 0.085 0.000 2.543 16 H HA -0.104 4.451 4.556 -0.002 0.000 0.286 16 H C 1.904 177.263 175.328 0.051 0.000 1.037 16 H CA 0.523 56.606 56.048 0.058 0.000 1.250 16 H CB -0.227 29.562 29.762 0.046 0.000 1.373 16 H HN 0.410 nan 8.280 nan 0.000 0.580 17 L N 0.965 122.128 121.223 -0.099 0.000 2.456 17 L HA -0.088 4.251 4.340 -0.002 0.000 0.224 17 L C 1.763 178.607 176.870 -0.044 0.000 1.148 17 L CA 0.670 55.464 54.840 -0.076 0.000 0.825 17 L CB -0.109 41.769 42.059 -0.302 0.000 0.937 17 L HN 0.254 nan 8.230 nan 0.000 0.450 18 E N -0.687 119.516 120.200 0.005 0.000 2.478 18 E HA -0.002 4.347 4.350 -0.002 0.000 0.194 18 E C 1.985 178.588 176.600 0.005 0.000 1.045 18 E CA 0.278 56.656 56.400 -0.037 0.000 0.868 18 E CB 0.313 30.011 29.700 -0.003 0.000 0.885 18 E HN 0.348 nan 8.360 nan 0.000 0.505 19 S N 0.869 116.613 115.700 0.074 0.000 2.470 19 S HA 0.111 4.580 4.470 -0.002 0.000 0.225 19 S C 1.114 175.785 174.600 0.118 0.000 1.006 19 S CA 0.190 58.443 58.200 0.089 0.000 0.934 19 S CB 0.158 63.421 63.200 0.105 0.000 0.778 19 S HN 0.287 nan 8.310 nan 0.000 0.517 20 A N 1.850 124.778 122.820 0.180 0.000 2.498 20 A HA 0.264 4.583 4.320 -0.002 0.000 0.239 20 A C 1.170 178.944 177.584 0.316 0.000 1.068 20 A CA -0.040 52.141 52.037 0.240 0.000 0.766 20 A CB 0.316 19.509 19.000 0.323 0.000 1.003 20 A HN 0.023 nan 8.150 nan 0.000 0.497 21 K N 0.463 120.992 120.400 0.214 0.000 2.323 21 K HA 0.067 4.386 4.320 -0.002 0.000 0.197 21 K C 0.367 177.115 176.600 0.246 0.000 1.043 21 K CA 1.084 57.501 56.287 0.216 0.000 0.997 21 K CB 0.193 32.761 32.500 0.113 0.000 0.807 21 K HN 0.955 nan 8.250 nan 0.000 0.497 22 E N 0.685 120.921 120.200 0.060 0.000 2.336 22 E HA 0.425 4.774 4.350 -0.002 0.000 0.267 22 E C -2.774 173.340 176.600 -0.811 0.000 0.906 22 E CA -2.420 53.832 56.400 -0.246 0.000 0.781 22 E CB 1.763 31.361 29.700 -0.170 0.000 1.261 22 E HN -0.252 nan 8.360 nan 0.000 0.436 23 P HA 0.270 nan 4.420 nan 0.000 0.277 23 P C -2.512 174.343 177.300 -0.741 0.000 1.240 23 P CA -1.697 60.380 63.100 -1.705 0.000 0.798 23 P CB -0.085 30.810 31.700 -1.342 0.000 0.979 24 P HA 0.259 nan 4.420 nan 0.000 0.268 24 P C -0.626 176.548 177.300 -0.210 0.000 1.205 24 P CA 0.466 63.402 63.100 -0.273 0.000 0.771 24 P CB 0.411 32.012 31.700 -0.165 0.000 0.858 25 L N 3.098 124.236 121.223 -0.142 0.000 2.470 25 L HA 0.320 4.659 4.340 -0.002 0.000 0.268 25 L C 0.045 176.880 176.870 -0.059 0.000 0.964 25 L CA -0.726 54.057 54.840 -0.095 0.000 0.839 25 L CB 1.564 43.563 42.059 -0.099 0.000 1.276 25 L HN 0.430 nan 8.230 nan 0.000 0.403 26 N N 0.546 119.233 118.700 -0.022 0.000 2.727 26 N HA -0.205 4.534 4.740 -0.002 0.000 0.249 26 N C 0.773 176.258 175.510 -0.042 0.000 1.048 26 N CA 0.851 53.895 53.050 -0.010 0.000 0.714 26 N CB -0.742 37.731 38.487 -0.022 0.000 0.959 26 N HN 0.744 nan 8.380 nan 0.000 0.544 27 T N -1.374 113.156 114.554 -0.040 0.000 2.746 27 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 27 T C 0.420 174.919 174.700 -0.335 0.000 1.039 27 T CA 1.390 63.395 62.100 -0.158 0.000 1.142 27 T CB -0.082 68.743 68.868 -0.072 0.000 0.866 27 T HN 0.352 nan 8.240 nan 0.000 0.444 28 Y N 0.638 120.947 120.300 0.015 0.000 2.429 28 Y HA 0.565 5.114 4.550 -0.002 0.000 0.342 28 Y C 0.156 176.072 175.900 0.027 0.000 1.004 28 Y CA -1.151 56.970 58.100 0.036 0.000 1.075 28 Y CB 1.575 40.076 38.460 0.070 0.000 1.214 28 Y HN -0.168 nan 8.280 nan 0.000 0.455 29 K N 3.195 123.679 120.400 0.140 0.000 2.295 29 K HA 0.404 4.723 4.320 -0.002 0.000 0.239 29 K C -2.119 174.533 176.600 0.087 0.000 0.991 29 K CA -1.981 54.355 56.287 0.082 0.000 0.845 29 K CB 1.462 33.980 32.500 0.031 0.000 1.197 29 K HN 0.203 nan 8.250 nan 0.000 0.441 30 P HA -0.248 nan 4.420 nan 0.000 0.217 30 P C 0.739 178.059 177.300 0.033 0.000 1.148 30 P CA 1.327 64.450 63.100 0.039 0.000 0.828 30 P CB 0.293 32.006 31.700 0.021 0.000 0.783 31 K N -0.291 120.128 120.400 0.031 0.000 2.366 31 K HA -0.059 4.260 4.320 -0.002 0.000 0.198 31 K C 0.386 177.009 176.600 0.039 0.000 1.044 31 K CA 0.973 57.275 56.287 0.024 0.000 0.973 31 K CB 0.253 32.764 32.500 0.017 0.000 0.767 31 K HN 0.145 nan 8.250 nan 0.000 0.475 32 E N 1.474 121.716 120.200 0.071 0.000 3.074 32 E HA 0.211 4.560 4.350 -0.002 0.000 0.287 32 E C -2.652 174.062 176.600 0.190 0.000 1.194 32 E CA -1.691 54.769 56.400 0.101 0.000 0.836 32 E CB 1.687 31.444 29.700 0.096 0.000 1.468 32 E HN 0.110 nan 8.360 nan 0.000 0.383 33 P HA 0.103 nan 4.420 nan 0.000 0.274 33 P C -0.422 176.911 177.300 0.055 0.000 1.246 33 P CA -0.348 62.826 63.100 0.123 0.000 0.795 33 P CB 0.552 32.267 31.700 0.025 0.000 1.006 34 F N 0.615 120.354 119.950 -0.351 0.000 2.394 34 F HA 0.300 4.825 4.527 -0.002 0.000 0.340 34 F C 0.043 175.665 175.800 -0.296 0.000 1.105 34 F CA 0.004 57.650 58.000 -0.590 0.000 1.124 34 F CB 0.700 38.996 39.000 -1.173 0.000 1.145 34 F HN 0.059 nan 8.300 nan 0.000 0.505 35 T N 6.669 120.601 114.554 -1.037 0.000 2.727 35 T HA 0.635 4.984 4.350 -0.002 0.000 0.298 35 T C 0.079 174.304 174.700 -0.792 0.000 0.942 35 T CA -0.294 61.411 62.100 -0.658 0.000 0.997 35 T CB 0.290 68.885 68.868 -0.454 0.000 0.917 35 T HN 0.759 nan 8.240 nan 0.000 0.487 36 A N 3.499 126.132 122.820 -0.312 0.000 2.256 36 A HA 0.825 5.144 4.320 -0.002 0.000 0.318 36 A C 0.307 177.858 177.584 -0.056 0.000 1.103 36 A CA -0.677 51.335 52.037 -0.041 0.000 0.860 36 A CB 0.801 19.875 19.000 0.123 0.000 1.182 36 A HN 0.633 nan 8.150 nan 0.000 0.501 37 T N 1.610 116.162 114.554 -0.004 0.000 2.824 37 T HA 0.435 4.784 4.350 -0.002 0.000 0.282 37 T C -0.154 174.532 174.700 -0.023 0.000 0.993 37 T CA -0.278 61.807 62.100 -0.025 0.000 0.967 37 T CB 0.763 69.619 68.868 -0.020 0.000 0.960 37 T HN 0.408 nan 8.240 nan 0.000 0.441 38 I N 3.780 124.321 120.570 -0.048 0.000 2.556 38 I HA 0.075 4.244 4.170 -0.002 0.000 0.284 38 I C 1.271 177.362 176.117 -0.044 0.000 1.114 38 I CA 0.280 61.543 61.300 -0.062 0.000 1.418 38 I CB 1.072 39.012 38.000 -0.100 0.000 1.394 38 I HN 0.481 nan 8.210 nan 0.000 0.552 39 V N 4.745 124.637 119.914 -0.035 0.000 2.672 39 V HA 0.029 4.148 4.120 -0.002 0.000 0.242 39 V C 0.757 176.837 176.094 -0.023 0.000 1.059 39 V CA 1.034 63.321 62.300 -0.022 0.000 1.081 39 V CB 0.353 32.169 31.823 -0.012 0.000 0.752 39 V HN 0.930 nan 8.190 nan 0.000 0.472 40 S N -1.411 114.271 115.700 -0.030 0.000 2.565 40 S HA 0.740 5.209 4.470 -0.002 0.000 0.269 40 S C -1.396 173.184 174.600 -0.034 0.000 1.153 40 S CA -0.617 57.571 58.200 -0.020 0.000 0.835 40 S CB 2.394 65.600 63.200 0.009 0.000 1.122 40 S HN -0.048 nan 8.310 nan 0.000 0.462 41 V N 1.867 121.764 119.914 -0.027 0.000 2.668 41 V HA 0.712 4.831 4.120 -0.002 0.000 0.304 41 V C -0.908 175.185 176.094 -0.003 0.000 1.071 41 V CA -0.473 61.806 62.300 -0.035 0.000 0.894 41 V CB 1.490 33.268 31.823 -0.076 0.000 1.008 41 V HN 1.098 nan 8.190 nan 0.000 0.425 42 E N 2.256 122.475 120.200 0.030 0.000 2.356 42 E HA 0.624 4.973 4.350 -0.002 0.000 0.275 42 E C -1.036 175.579 176.600 0.025 0.000 0.904 42 E CA -0.719 55.697 56.400 0.028 0.000 0.757 42 E CB 2.220 31.944 29.700 0.041 0.000 1.232 42 E HN 0.436 nan 8.360 nan 0.000 0.442 43 S N 1.785 117.486 115.700 0.002 0.000 2.548 43 S HA 0.210 4.679 4.470 -0.002 0.000 0.277 43 S C 0.567 175.150 174.600 -0.029 0.000 1.315 43 S CA -0.530 57.665 58.200 -0.008 0.000 1.050 43 S CB 0.281 63.476 63.200 -0.009 0.000 0.918 43 S HN 0.594 nan 8.310 nan 0.000 0.497 44 L N 4.594 125.785 121.223 -0.053 0.000 2.585 44 L HA 0.251 4.590 4.340 -0.002 0.000 0.226 44 L C 0.235 177.044 176.870 -0.100 0.000 1.113 44 L CA -0.181 54.586 54.840 -0.122 0.000 0.876 44 L CB 0.420 42.339 42.059 -0.232 0.000 1.072 44 L HN 0.606 nan 8.230 nan 0.000 0.468 45 V N -3.726 116.157 119.914 -0.053 0.000 3.019 45 V HA 0.886 5.005 4.120 -0.002 0.000 0.317 45 V C 0.377 176.461 176.094 -0.016 0.000 1.094 45 V CA -0.645 61.637 62.300 -0.031 0.000 1.000 45 V CB 1.203 33.019 31.823 -0.010 0.000 1.060 45 V HN -0.008 nan 8.190 nan 0.000 0.443 46 G N 0.290 109.085 108.800 -0.008 0.000 2.535 46 G HA2 0.574 4.533 3.960 -0.002 0.000 0.303 46 G HA3 0.574 4.533 3.960 -0.002 0.000 0.303 46 G C -1.245 173.657 174.900 0.003 0.000 1.237 46 G CA -0.939 44.159 45.100 -0.003 0.000 0.986 46 G HN 0.683 nan 8.290 nan 0.000 0.494 47 P HA -0.163 nan 4.420 nan 0.000 0.217 47 P C 1.001 178.305 177.300 0.007 0.000 1.151 47 P CA 1.423 64.527 63.100 0.006 0.000 0.849 47 P CB 0.226 31.929 31.700 0.004 0.000 0.787 48 K N -0.589 119.815 120.400 0.006 0.000 2.487 48 K HA 0.251 4.570 4.320 -0.002 0.000 0.192 48 K C 1.116 177.723 176.600 0.011 0.000 1.027 48 K CA -0.185 56.106 56.287 0.006 0.000 1.054 48 K CB -0.056 32.447 32.500 0.004 0.000 0.824 48 K HN 0.115 nan 8.250 nan 0.000 0.510 49 A N 2.555 125.384 122.820 0.016 0.000 2.445 49 A HA 0.124 4.443 4.320 -0.002 0.000 0.242 49 A C -1.547 176.054 177.584 0.028 0.000 1.075 49 A CA -1.027 51.024 52.037 0.024 0.000 0.777 49 A CB -0.025 18.990 19.000 0.026 0.000 1.013 49 A HN 0.027 nan 8.150 nan 0.000 0.493 50 P HA 0.184 nan 4.420 nan 0.000 0.252 50 P C 0.371 177.711 177.300 0.067 0.000 1.265 50 P CA 1.222 64.345 63.100 0.038 0.000 0.775 50 P CB -0.178 31.547 31.700 0.042 0.000 1.128 51 G N -0.485 108.356 108.800 0.069 0.000 2.384 51 G HA2 0.105 4.064 3.960 -0.002 0.000 0.300 51 G HA3 0.105 4.064 3.960 -0.002 0.000 0.300 51 G C -1.959 172.980 174.900 0.065 0.000 1.582 51 G CA -0.759 44.394 45.100 0.088 0.000 0.875 51 G HN 0.063 nan 8.290 nan 0.000 0.628 52 E N -0.070 120.166 120.200 0.061 0.000 2.331 52 E HA 0.587 4.936 4.350 -0.002 0.000 0.272 52 E C -0.587 176.037 176.600 0.041 0.000 1.036 52 E CA -0.174 56.250 56.400 0.040 0.000 0.864 52 E CB 0.867 30.584 29.700 0.029 0.000 1.035 52 E HN 0.287 nan 8.360 nan 0.000 0.408 53 T N 4.211 118.781 114.554 0.027 0.000 2.841 53 T HA 0.351 4.700 4.350 -0.002 0.000 0.285 53 T C -0.615 174.089 174.700 0.008 0.000 0.991 53 T CA -0.700 61.416 62.100 0.028 0.000 0.966 53 T CB 0.433 69.317 68.868 0.027 0.000 0.962 53 T HN 0.673 nan 8.240 nan 0.000 0.438 54 c N 2.577 121.184 118.600 0.013 0.000 2.470 54 c HA 0.833 5.402 4.570 -0.002 0.000 0.341 54 c C -0.238 173.889 174.090 0.061 0.000 1.190 54 c CA -0.987 55.351 56.329 0.015 0.000 1.904 54 c CB 0.259 42.758 42.510 -0.017 0.000 2.354 54 c HN 1.011 nan 8.230 nan 0.000 0.509 55 H N 0.772 119.830 119.070 -0.020 0.000 2.504 55 H HA 0.754 5.308 4.556 -0.002 0.000 0.322 55 H C -0.865 174.460 175.328 -0.006 0.000 1.055 55 H CA -0.512 55.553 56.048 0.028 0.000 1.231 55 H CB 0.674 30.482 29.762 0.077 0.000 1.417 55 H HN 0.741 nan 8.280 nan 0.000 0.472 56 I N 5.928 126.294 120.570 -0.340 0.000 2.406 56 I HA 0.264 4.433 4.170 -0.002 0.000 0.290 56 I C -0.753 175.191 176.117 -0.288 0.000 0.999 56 I CA -1.063 60.086 61.300 -0.251 0.000 1.124 56 I CB 1.953 39.824 38.000 -0.215 0.000 1.289 56 I HN 0.312 nan 8.210 nan 0.000 0.441 57 V N 7.386 127.202 119.914 -0.163 0.000 2.370 57 V HA 0.473 4.592 4.120 -0.002 0.000 0.283 57 V C -0.020 176.046 176.094 -0.046 0.000 1.023 57 V CA -0.396 61.847 62.300 -0.095 0.000 0.857 57 V CB 1.633 33.437 31.823 -0.031 0.000 0.985 57 V HN 0.475 nan 8.190 nan 0.000 0.443 58 I N 3.660 124.230 120.570 -0.000 0.000 2.406 58 I HA 0.379 4.548 4.170 -0.002 0.000 0.290 58 I C -0.469 175.698 176.117 0.084 0.000 0.999 58 I CA -0.516 60.801 61.300 0.028 0.000 1.124 58 I CB 1.951 39.971 38.000 0.035 0.000 1.289 58 I HN 0.492 nan 8.210 nan 0.000 0.441 59 D N 4.989 125.420 120.400 0.052 0.000 2.316 59 D HA 0.101 4.740 4.640 -0.002 0.000 0.245 59 D C 0.591 176.959 176.300 0.113 0.000 1.171 59 D CA -0.034 53.986 54.000 0.033 0.000 0.856 59 D CB 0.673 41.479 40.800 0.011 0.000 1.090 59 D HN 0.619 nan 8.370 nan 0.000 0.476 60 H N 1.681 120.809 119.070 0.097 0.000 2.652 60 H HA 0.359 4.914 4.556 -0.002 0.000 0.274 60 H C 1.369 176.711 175.328 0.022 0.000 1.021 60 H CA -0.007 56.088 56.048 0.078 0.000 1.187 60 H CB 0.321 30.034 29.762 -0.081 0.000 1.505 60 H HN 0.424 nan 8.280 nan 0.000 0.530 61 G N 0.461 109.154 108.800 -0.179 0.000 2.233 61 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.270 61 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.270 61 G C 1.293 176.125 174.900 -0.113 0.000 1.011 61 G CA 0.732 45.771 45.100 -0.103 0.000 0.762 61 G HN 1.559 nan 8.290 nan 0.000 0.511 62 G N -1.200 107.451 108.800 -0.248 0.000 2.176 62 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.253 62 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.253 62 G C 0.924 175.922 174.900 0.162 0.000 0.979 62 G CA 0.909 46.029 45.100 0.032 0.000 0.641 62 G HN 0.764 nan 8.290 nan 0.000 0.530 63 N N -0.294 118.473 118.700 0.112 0.000 2.424 63 N HA 0.110 4.849 4.740 -0.002 0.000 0.178 63 N C 0.878 176.337 175.510 -0.085 0.000 1.060 63 N CA 1.331 54.340 53.050 -0.068 0.000 0.901 63 N CB 0.573 38.778 38.487 -0.471 0.000 0.979 63 N HN 0.418 nan 8.380 nan 0.000 0.451 64 V N 3.096 122.959 119.914 -0.084 0.000 2.454 64 V HA 0.238 4.357 4.120 -0.002 0.000 0.255 64 V C -2.290 173.686 176.094 -0.196 0.000 1.009 64 V CA -1.469 60.720 62.300 -0.185 0.000 1.149 64 V CB 0.814 32.434 31.823 -0.337 0.000 1.418 64 V HN -0.045 nan 8.190 nan 0.000 0.567 65 P HA 0.238 nan 4.420 nan 0.000 0.270 65 P C -1.082 176.221 177.300 0.005 0.000 1.223 65 P CA 0.465 63.529 63.100 -0.060 0.000 0.785 65 P CB 0.822 32.514 31.700 -0.014 0.000 0.923 66 Y N -2.757 117.518 120.300 -0.041 0.000 2.705 66 Y HA 0.710 5.259 4.550 -0.001 0.000 0.332 66 Y C -1.413 174.594 175.900 0.179 0.000 1.221 66 Y CA -1.401 56.672 58.100 -0.046 0.000 1.059 66 Y CB 0.410 38.746 38.460 -0.207 0.000 1.298 66 Y HN 0.229 nan 8.280 nan 0.000 0.459 67 W N 0.992 122.306 121.300 0.024 0.000 2.578 67 W HA 0.582 5.240 4.660 -0.002 0.000 0.353 67 W C -0.634 175.939 176.519 0.089 0.000 1.088 67 W CA -1.486 55.832 57.345 -0.046 0.000 1.235 67 W CB 1.404 30.821 29.460 -0.073 0.000 1.362 67 W HN 0.515 nan 8.180 nan 0.000 0.592 68 E N 0.289 120.623 120.200 0.223 0.000 2.452 68 E HA 0.362 4.711 4.350 -0.002 0.000 0.261 68 E C 1.072 177.801 176.600 0.216 0.000 0.987 68 E CA 1.939 58.452 56.400 0.188 0.000 0.926 68 E CB 0.133 29.904 29.700 0.118 0.000 0.934 68 E HN 0.647 nan 8.360 nan 0.000 0.452 69 G N 2.002 110.882 108.800 0.134 0.000 2.213 69 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.236 69 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.236 69 G C 0.291 175.201 174.900 0.016 0.000 0.991 69 G CA 0.036 45.192 45.100 0.093 0.000 0.629 69 G HN 0.455 nan 8.290 nan 0.000 0.517 70 Q N 0.206 120.007 119.800 0.002 0.000 2.308 70 Q HA 0.671 5.010 4.340 -0.002 0.000 0.207 70 Q C -0.121 175.772 176.000 -0.178 0.000 1.035 70 Q CA 0.145 55.911 55.803 -0.062 0.000 1.008 70 Q CB 1.004 29.716 28.738 -0.043 0.000 1.168 70 Q HN 0.267 nan 8.270 nan 0.000 0.565 71 S N -0.566 115.039 115.700 -0.158 0.000 2.566 71 S HA 0.526 4.995 4.470 -0.002 0.000 0.298 71 S C -1.483 173.051 174.600 -0.110 0.000 1.083 71 S CA -0.602 57.502 58.200 -0.161 0.000 0.978 71 S CB 0.662 63.808 63.200 -0.090 0.000 1.073 71 S HN 0.294 nan 8.310 nan 0.000 0.491 72 Y N 0.836 121.078 120.300 -0.096 0.000 2.420 72 Y HA 0.625 5.174 4.550 -0.002 0.000 0.334 72 Y C 0.825 176.732 175.900 0.011 0.000 1.094 72 Y CA -1.122 56.944 58.100 -0.057 0.000 1.126 72 Y CB 1.255 39.673 38.460 -0.070 0.000 1.217 72 Y HN 0.770 nan 8.280 nan 0.000 0.462 73 G N 1.298 110.213 108.800 0.191 0.000 2.371 73 G HA2 0.558 4.517 3.960 -0.002 0.000 0.326 73 G HA3 0.558 4.517 3.960 -0.002 0.000 0.326 73 G C -1.621 173.353 174.900 0.123 0.000 1.127 73 G CA -0.530 44.641 45.100 0.119 0.000 0.885 73 G HN 0.429 nan 8.290 nan 0.000 0.477 74 V N 2.708 122.719 119.914 0.162 0.000 2.540 74 V HA 0.411 4.530 4.120 -0.002 0.000 0.302 74 V C -0.276 175.876 176.094 0.097 0.000 1.035 74 V CA -0.583 61.803 62.300 0.144 0.000 0.873 74 V CB 1.765 33.723 31.823 0.225 0.000 0.992 74 V HN 0.640 nan 8.190 nan 0.000 0.428 75 I N 7.487 128.078 120.570 0.035 0.000 2.328 75 I HA 0.372 4.541 4.170 -0.002 0.000 0.287 75 I C -2.170 173.881 176.117 -0.111 0.000 1.012 75 I CA -1.820 59.467 61.300 -0.022 0.000 1.195 75 I CB 2.147 40.129 38.000 -0.031 0.000 1.350 75 I HN 0.434 nan 8.210 nan 0.000 0.464 76 P HA 0.261 nan 4.420 nan 0.000 0.274 76 P C -2.597 174.443 177.300 -0.432 0.000 1.231 76 P CA -1.533 61.281 63.100 -0.477 0.000 0.790 76 P CB -0.121 31.378 31.700 -0.336 0.000 0.951 77 P HA 0.342 nan 4.420 nan 0.000 0.272 77 P C 0.342 177.503 177.300 -0.233 0.000 1.240 77 P CA 0.631 63.530 63.100 -0.335 0.000 0.791 77 P CB 0.227 31.732 31.700 -0.325 0.000 0.978 78 G N 0.403 109.116 108.800 -0.145 0.000 2.462 78 G HA2 0.097 4.056 3.960 -0.002 0.000 0.685 78 G HA3 0.097 4.056 3.960 -0.002 0.000 0.685 78 G C -1.311 173.542 174.900 -0.079 0.000 1.295 78 G CA -0.439 44.600 45.100 -0.102 0.000 0.941 78 G HN 0.825 nan 8.290 nan 0.000 0.554 79 E N -0.843 119.321 120.200 -0.060 0.000 2.212 79 E HA 0.560 4.909 4.350 -0.002 0.000 0.270 79 E C 0.241 176.814 176.600 -0.045 0.000 0.956 79 E CA -0.858 55.513 56.400 -0.049 0.000 0.825 79 E CB 1.441 31.118 29.700 -0.038 0.000 1.167 79 E HN 0.663 nan 8.360 nan 0.000 0.400 80 N N 3.133 121.810 118.700 -0.039 0.000 2.417 80 N HA -0.023 4.716 4.740 -0.002 0.000 0.272 80 N C -1.591 173.901 175.510 -0.030 0.000 1.304 80 N CA -1.215 51.815 53.050 -0.033 0.000 0.906 80 N CB 0.538 39.009 38.487 -0.027 0.000 1.135 80 N HN 0.370 nan 8.380 nan 0.000 0.483 81 P HA -0.234 nan 4.420 nan 0.000 0.222 81 P C 0.198 177.483 177.300 -0.024 0.000 1.157 81 P CA 1.711 64.794 63.100 -0.028 0.000 0.905 81 P CB 0.213 31.896 31.700 -0.028 0.000 0.792 82 K N -1.857 118.531 120.400 -0.022 0.000 2.934 82 K HA 0.211 4.530 4.320 -0.002 0.000 0.210 82 K C 0.177 176.767 176.600 -0.017 0.000 1.122 82 K CA -0.142 56.134 56.287 -0.018 0.000 1.033 82 K CB -0.223 32.267 32.500 -0.016 0.000 0.779 82 K HN -0.252 nan 8.250 nan 0.000 0.459 83 K N 0.771 121.160 120.400 -0.018 0.000 2.860 83 K HA 0.268 4.587 4.320 -0.002 0.000 0.204 83 K C -2.500 174.090 176.600 -0.018 0.000 1.127 83 K CA -1.787 54.490 56.287 -0.017 0.000 1.050 83 K CB 0.326 32.816 32.500 -0.017 0.000 0.745 83 K HN -0.036 nan 8.250 nan 0.000 0.459 84 P HA -0.204 nan 4.420 nan 0.000 0.252 84 P C 0.654 177.944 177.300 -0.017 0.000 1.084 84 P CA 2.212 65.302 63.100 -0.018 0.000 0.762 84 P CB -0.159 31.532 31.700 -0.015 0.000 0.657 85 G N 1.256 110.044 108.800 -0.020 0.000 2.212 85 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.266 85 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.266 85 G C 0.372 175.259 174.900 -0.021 0.000 0.978 85 G CA 0.465 45.553 45.100 -0.020 0.000 0.632 85 G HN 0.966 nan 8.290 nan 0.000 0.537 86 A N 0.889 123.696 122.820 -0.022 0.000 2.279 86 A HA 0.839 5.158 4.320 -0.002 0.000 0.303 86 A C -1.831 175.736 177.584 -0.029 0.000 1.108 86 A CA -1.175 50.849 52.037 -0.022 0.000 0.830 86 A CB 1.186 20.174 19.000 -0.019 0.000 1.106 86 A HN 0.182 nan 8.150 nan 0.000 0.493 87 P HA 0.155 nan 4.420 nan 0.000 0.276 87 P C -0.698 176.578 177.300 -0.041 0.000 1.244 87 P CA -0.380 62.697 63.100 -0.040 0.000 0.801 87 P CB 0.507 32.185 31.700 -0.036 0.000 1.006 88 Q N 1.271 121.039 119.800 -0.055 0.000 2.479 88 Q HA 0.063 4.402 4.340 -0.002 0.000 0.267 88 Q C 0.388 176.366 176.000 -0.036 0.000 1.071 88 Q CA 0.539 56.311 55.803 -0.051 0.000 0.935 88 Q CB 0.070 28.762 28.738 -0.077 0.000 1.295 88 Q HN 0.408 nan 8.270 nan 0.000 0.476 89 N N -0.061 118.623 118.700 -0.028 0.000 2.444 89 N HA 0.098 4.837 4.740 -0.002 0.000 0.255 89 N C -0.387 175.115 175.510 -0.014 0.000 1.255 89 N CA -0.166 52.872 53.050 -0.019 0.000 0.933 89 N CB 0.581 39.057 38.487 -0.018 0.000 1.143 89 N HN 0.208 nan 8.380 nan 0.000 0.453 90 V N 1.894 121.803 119.914 -0.009 0.000 2.715 90 V HA 0.102 4.221 4.120 -0.002 0.000 0.299 90 V C 0.652 176.736 176.094 -0.016 0.000 1.054 90 V CA 0.099 62.400 62.300 0.001 0.000 1.077 90 V CB 0.347 32.172 31.823 0.002 0.000 0.972 90 V HN 0.496 nan 8.190 nan 0.000 0.484 91 R N 3.456 123.955 120.500 -0.001 0.000 2.514 91 R HA 0.657 4.996 4.340 -0.002 0.000 0.301 91 R C -0.903 175.277 176.300 -0.201 0.000 0.962 91 R CA -0.446 55.591 56.100 -0.104 0.000 0.882 91 R CB 1.293 31.583 30.300 -0.016 0.000 1.143 91 R HN 0.627 nan 8.270 nan 0.000 0.452 92 L N 3.548 124.536 121.223 -0.391 0.000 2.325 92 L HA 0.492 4.831 4.340 -0.002 0.000 0.279 92 L C -0.845 175.586 176.870 -0.731 0.000 1.054 92 L CA -0.584 54.041 54.840 -0.359 0.000 0.804 92 L CB 0.732 42.639 42.059 -0.253 0.000 1.200 92 L HN 0.526 nan 8.230 nan 0.000 0.436 93 Y N 0.316 120.552 120.300 -0.107 0.000 2.386 93 Y HA 0.246 4.794 4.550 -0.002 0.000 0.334 93 Y C 0.262 176.071 175.900 -0.152 0.000 1.002 93 Y CA -0.677 57.339 58.100 -0.140 0.000 1.068 93 Y CB 2.166 40.584 38.460 -0.070 0.000 1.203 93 Y HN 0.462 nan 8.280 nan 0.000 0.443 94 S N 3.774 119.432 115.700 -0.069 0.000 2.549 94 S HA 0.246 4.715 4.470 -0.002 0.000 0.286 94 S C 0.138 174.655 174.600 -0.138 0.000 1.314 94 S CA -0.338 57.792 58.200 -0.118 0.000 1.062 94 S CB 0.031 63.165 63.200 -0.110 0.000 0.865 94 S HN 0.426 nan 8.310 nan 0.000 0.498 95 I N 2.421 122.829 120.570 -0.270 0.000 2.556 95 I HA 0.110 4.279 4.170 -0.002 0.000 0.284 95 I C 1.075 177.058 176.117 -0.223 0.000 1.114 95 I CA -0.074 61.005 61.300 -0.367 0.000 1.418 95 I CB 0.829 38.352 38.000 -0.795 0.000 1.394 95 I HN 0.789 nan 8.210 nan 0.000 0.552 96 A N 4.772 127.505 122.820 -0.146 0.000 2.345 96 A HA 0.220 4.539 4.320 -0.002 0.000 0.225 96 A C 0.705 178.245 177.584 -0.074 0.000 1.243 96 A CA 0.017 52.001 52.037 -0.088 0.000 0.875 96 A CB -0.259 18.749 19.000 0.013 0.000 0.929 96 A HN 0.703 nan 8.150 nan 0.000 0.502 97 S N -0.824 114.848 115.700 -0.048 0.000 2.689 97 S HA 0.647 5.116 4.470 -0.002 0.000 0.306 97 S C 0.220 174.894 174.600 0.123 0.000 1.104 97 S CA 0.043 58.263 58.200 0.033 0.000 0.973 97 S CB 0.988 64.233 63.200 0.074 0.000 1.121 97 S HN 0.517 nan 8.310 nan 0.000 0.523 98 T N -1.569 113.058 114.554 0.123 0.000 2.770 98 T HA 0.295 4.644 4.350 -0.002 0.000 0.281 98 T C 1.392 176.134 174.700 0.069 0.000 0.981 98 T CA -0.575 61.597 62.100 0.120 0.000 0.955 98 T CB 0.274 69.222 68.868 0.133 0.000 1.060 98 T HN 0.879 nan 8.240 nan 0.000 0.531 99 R N -0.488 119.876 120.500 -0.227 0.000 2.241 99 R HA -0.109 4.230 4.340 -0.002 0.000 0.224 99 R C 1.209 177.121 176.300 -0.647 0.000 1.101 99 R CA 1.423 57.088 56.100 -0.725 0.000 0.995 99 R CB -0.790 29.054 30.300 -0.760 0.000 0.870 99 R HN 0.718 nan 8.270 nan 0.000 0.463 100 Y N 0.950 121.192 120.300 -0.096 0.000 2.510 100 Y HA 0.276 4.824 4.550 -0.002 0.000 0.273 100 Y C 1.498 177.381 175.900 -0.030 0.000 1.119 100 Y CA 0.627 58.703 58.100 -0.040 0.000 1.286 100 Y CB 0.185 38.664 38.460 0.031 0.000 1.061 100 Y HN 0.418 nan 8.280 nan 0.000 0.542 101 G N 0.502 109.360 108.800 0.097 0.000 2.829 101 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.628 101 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.628 101 G C -0.070 174.723 174.900 -0.178 0.000 1.412 101 G CA -0.135 44.992 45.100 0.044 0.000 0.864 101 G HN 0.204 nan 8.290 nan 0.000 0.544 102 D N 0.324 120.616 120.400 -0.180 0.000 2.310 102 D HA -0.035 4.604 4.640 -0.002 0.000 0.212 102 D C 1.867 177.802 176.300 -0.608 0.000 0.965 102 D CA 1.082 54.866 54.000 -0.360 0.000 0.879 102 D CB 0.030 40.762 40.800 -0.113 0.000 0.921 102 D HN 0.333 nan 8.370 nan 0.000 0.510 103 N N -0.114 118.356 118.700 -0.383 0.000 2.235 103 N HA 0.034 4.773 4.740 -0.002 0.000 0.209 103 N C -0.166 175.289 175.510 -0.092 0.000 1.122 103 N CA -0.184 52.727 53.050 -0.232 0.000 0.845 103 N CB 0.053 38.512 38.487 -0.047 0.000 1.004 103 N HN 0.003 nan 8.380 nan 0.000 0.499 104 F N 0.303 120.298 119.950 0.075 0.000 3.084 104 F HA -0.248 4.278 4.527 -0.002 0.000 0.286 104 F C 0.370 176.209 175.800 0.064 0.000 0.855 104 F CA 0.685 58.724 58.000 0.064 0.000 1.091 104 F CB -2.224 36.775 39.000 -0.002 0.000 1.177 104 F HN 0.181 nan 8.300 nan 0.000 0.542 105 D N -1.534 118.972 120.400 0.178 0.000 2.540 105 D HA 0.397 5.036 4.640 -0.002 0.000 0.229 105 D C 1.563 177.924 176.300 0.102 0.000 1.250 105 D CA 0.457 54.536 54.000 0.132 0.000 0.817 105 D CB 0.039 40.886 40.800 0.078 0.000 1.060 105 D HN 0.497 nan 8.370 nan 0.000 0.508 106 G N 1.161 110.033 108.800 0.120 0.000 2.166 106 G HA2 -0.397 3.562 3.960 -0.002 0.000 0.260 106 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.260 106 G C 1.087 175.948 174.900 -0.066 0.000 0.986 106 G CA 0.516 45.629 45.100 0.021 0.000 0.683 106 G HN 0.455 nan 8.290 nan 0.000 0.527 107 R N -0.443 119.983 120.500 -0.124 0.000 2.373 107 R HA 0.227 4.566 4.340 -0.002 0.000 0.221 107 R C 1.215 177.219 176.300 -0.493 0.000 0.893 107 R CA 1.040 56.934 56.100 -0.343 0.000 1.049 107 R CB 0.614 30.817 30.300 -0.163 0.000 1.119 107 R HN 0.578 nan 8.270 nan 0.000 0.535 108 T N -2.229 112.245 114.554 -0.134 0.000 2.916 108 T HA 0.745 5.094 4.350 -0.002 0.000 0.292 108 T C -0.016 174.891 174.700 0.346 0.000 1.064 108 T CA -0.817 61.324 62.100 0.069 0.000 1.011 108 T CB 2.606 71.493 68.868 0.032 0.000 1.152 108 T HN 0.092 nan 8.240 nan 0.000 0.510 109 G N 0.200 109.237 108.800 0.395 0.000 2.619 109 G HA2 0.632 4.591 3.960 -0.002 0.000 0.296 109 G HA3 0.632 4.591 3.960 -0.002 0.000 0.296 109 G C -1.279 173.687 174.900 0.110 0.000 1.334 109 G CA -0.841 44.450 45.100 0.318 0.000 0.934 109 G HN 0.853 nan 8.290 nan 0.000 0.476 110 S N -0.881 114.806 115.700 -0.022 0.000 2.568 110 S HA 0.759 5.228 4.470 -0.002 0.000 0.293 110 S C -0.685 173.820 174.600 -0.159 0.000 1.089 110 S CA -0.513 57.596 58.200 -0.151 0.000 0.945 110 S CB 1.561 64.628 63.200 -0.222 0.000 1.077 110 S HN 0.503 nan 8.310 nan 0.000 0.485 111 L N 0.926 122.022 121.223 -0.212 0.000 2.354 111 L HA 0.648 4.987 4.340 -0.002 0.000 0.264 111 L C -0.859 175.957 176.870 -0.091 0.000 1.008 111 L CA -0.792 53.974 54.840 -0.123 0.000 0.819 111 L CB 1.933 43.895 42.059 -0.161 0.000 1.339 111 L HN 0.714 nan 8.230 nan 0.000 0.420 112 C N 3.167 122.496 119.300 0.048 0.000 2.294 112 C HA 0.714 5.173 4.460 -0.002 0.000 0.319 112 C C -0.395 174.661 174.990 0.109 0.000 1.164 112 C CA -0.326 58.789 59.018 0.162 0.000 1.497 112 C CB -0.063 27.861 27.740 0.307 0.000 2.061 112 C HN 0.507 nan 8.230 nan 0.000 0.438 113 V N 7.170 127.107 119.914 0.039 0.000 2.409 113 V HA 0.534 4.653 4.120 -0.002 0.000 0.291 113 V C 0.146 176.280 176.094 0.068 0.000 1.020 113 V CA -0.513 61.806 62.300 0.031 0.000 0.848 113 V CB 1.508 33.241 31.823 -0.150 0.000 0.990 113 V HN 0.803 nan 8.190 nan 0.000 0.430 114 R N 4.293 124.871 120.500 0.129 0.000 2.297 114 R HA 0.436 4.775 4.340 -0.002 0.000 0.308 114 R C -0.056 176.307 176.300 0.106 0.000 1.029 114 R CA -0.701 55.467 56.100 0.113 0.000 0.929 114 R CB 0.754 31.140 30.300 0.144 0.000 1.046 114 R HN 0.648 nan 8.270 nan 0.000 0.461 115 R N 2.434 122.980 120.500 0.077 0.000 2.370 115 R HA 0.090 4.429 4.340 -0.002 0.000 0.309 115 R C -0.488 175.859 176.300 0.079 0.000 1.059 115 R CA 0.040 56.182 56.100 0.069 0.000 0.981 115 R CB 1.044 31.376 30.300 0.052 0.000 0.972 115 R HN 0.565 nan 8.270 nan 0.000 0.437 116 A N 4.424 127.292 122.820 0.081 0.000 2.316 116 A HA 0.320 4.639 4.320 -0.002 0.000 0.311 116 A C -0.140 177.463 177.584 0.033 0.000 1.339 116 A CA -0.522 51.559 52.037 0.075 0.000 0.960 116 A CB 0.575 19.630 19.000 0.091 0.000 1.152 116 A HN 0.457 nan 8.150 nan 0.000 0.547 117 V N 3.134 123.039 119.914 -0.015 0.000 2.483 117 V HA 0.264 4.383 4.120 -0.002 0.000 0.295 117 V C -0.546 175.377 176.094 -0.285 0.000 1.035 117 V CA -0.521 61.681 62.300 -0.164 0.000 0.896 117 V CB 1.396 33.088 31.823 -0.218 0.000 0.986 117 V HN 0.769 nan 8.190 nan 0.000 0.447 118 Y N 5.079 125.142 120.300 -0.394 0.000 2.320 118 Y HA 0.629 5.179 4.550 0.001 0.000 0.334 118 Y C -1.174 174.454 175.900 -0.453 0.000 1.055 118 Y CA -0.593 57.328 58.100 -0.299 0.000 1.143 118 Y CB 0.946 39.326 38.460 -0.133 0.000 1.193 118 Y HN 0.567 nan 8.280 nan 0.000 0.477 119 Y N 4.094 123.979 120.300 -0.692 0.000 2.409 119 Y HA 0.191 4.741 4.550 -0.001 0.000 0.343 119 Y C -0.126 175.384 175.900 -0.650 0.000 0.973 119 Y CA -1.505 56.332 58.100 -0.438 0.000 1.064 119 Y CB 1.155 39.479 38.460 -0.227 0.000 1.207 119 Y HN 0.585 nan 8.280 nan 0.000 0.452 120 D N 5.401 125.771 120.400 -0.050 0.000 2.382 120 D HA 0.021 4.660 4.640 -0.002 0.000 0.259 120 D C -1.765 174.525 176.300 -0.016 0.000 1.224 120 D CA -1.184 52.829 54.000 0.022 0.000 0.894 120 D CB 1.531 42.417 40.800 0.143 0.000 1.127 120 D HN 0.279 nan 8.370 nan 0.000 0.487 121 P HA -0.182 nan 4.420 nan 0.000 0.216 121 P C 1.079 178.378 177.300 -0.003 0.000 1.153 121 P CA 1.140 64.225 63.100 -0.025 0.000 0.858 121 P CB 0.396 32.092 31.700 -0.008 0.000 0.789 122 E N -0.230 119.981 120.200 0.018 0.000 2.016 122 E HA -0.118 4.231 4.350 -0.002 0.000 0.190 122 E C 1.826 178.437 176.600 0.019 0.000 0.985 122 E CA 2.166 58.578 56.400 0.020 0.000 0.802 122 E CB -1.183 28.536 29.700 0.032 0.000 0.762 122 E HN 0.268 nan 8.360 nan 0.000 0.448 123 T N -3.311 111.263 114.554 0.032 0.000 3.107 123 T HA 0.257 4.606 4.350 -0.002 0.000 0.249 123 T C 1.486 176.201 174.700 0.026 0.000 1.096 123 T CA 0.505 62.624 62.100 0.032 0.000 1.012 123 T CB -0.005 68.893 68.868 0.049 0.000 0.977 123 T HN 0.352 nan 8.240 nan 0.000 0.527 124 G N 2.235 111.045 108.800 0.017 0.000 2.180 124 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.263 124 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.263 124 G C -0.016 174.928 174.900 0.073 0.000 0.989 124 G CA 0.659 45.756 45.100 -0.006 0.000 0.692 124 G HN 0.972 nan 8.290 nan 0.000 0.526 125 K N 0.738 121.204 120.400 0.111 0.000 2.276 125 K HA 0.453 4.772 4.320 -0.002 0.000 0.283 125 K C 0.354 177.094 176.600 0.235 0.000 1.044 125 K CA -0.508 55.874 56.287 0.159 0.000 0.944 125 K CB 0.802 33.367 32.500 0.108 0.000 1.012 125 K HN 0.325 nan 8.250 nan 0.000 0.472 126 E N 2.402 122.758 120.200 0.259 0.000 2.390 126 E HA -0.040 4.308 4.350 -0.002 0.000 0.261 126 E C -1.084 175.611 176.600 0.158 0.000 1.076 126 E CA -0.229 56.275 56.400 0.173 0.000 0.905 126 E CB 0.814 30.574 29.700 0.099 0.000 0.984 126 E HN 0.633 nan 8.360 nan 0.000 0.427 127 D N 4.597 125.106 120.400 0.182 0.000 2.330 127 D HA 0.226 4.865 4.640 -0.002 0.000 0.249 127 D C -2.213 174.106 176.300 0.031 0.000 1.306 127 D CA -2.131 51.931 54.000 0.103 0.000 0.956 127 D CB 1.511 42.359 40.800 0.080 0.000 1.261 127 D HN 0.152 nan 8.370 nan 0.000 0.544 128 P HA -0.150 nan 4.420 nan 0.000 0.220 128 P C 1.296 178.582 177.300 -0.024 0.000 1.144 128 P CA 1.051 64.148 63.100 -0.004 0.000 0.800 128 P CB 0.176 31.879 31.700 0.005 0.000 0.772 129 S N -1.083 114.591 115.700 -0.043 0.000 2.481 129 S HA -0.023 4.446 4.470 -0.002 0.000 0.231 129 S C 1.513 176.055 174.600 -0.096 0.000 0.996 129 S CA 0.653 58.818 58.200 -0.060 0.000 0.942 129 S CB -0.671 62.490 63.200 -0.064 0.000 0.768 129 S HN 0.204 nan 8.310 nan 0.000 0.520 130 K N 0.750 121.065 120.400 -0.142 0.000 2.358 130 K HA 0.247 4.566 4.320 -0.002 0.000 0.197 130 K C -0.348 176.216 176.600 -0.061 0.000 1.025 130 K CA -0.286 55.875 56.287 -0.210 0.000 1.104 130 K CB -0.038 32.084 32.500 -0.630 0.000 0.855 130 K HN 0.276 nan 8.250 nan 0.000 0.531 131 N N 1.403 120.095 118.700 -0.014 0.000 2.381 131 N HA 0.006 4.745 4.740 -0.002 0.000 0.241 131 N C 0.238 175.762 175.510 0.024 0.000 1.279 131 N CA 0.358 53.418 53.050 0.016 0.000 0.896 131 N CB 0.409 38.897 38.487 0.003 0.000 1.118 131 N HN 0.116 nan 8.380 nan 0.000 0.438 132 G N -0.485 108.342 108.800 0.045 0.000 2.380 132 G HA2 0.266 4.225 3.960 -0.002 0.000 0.262 132 G HA3 0.266 4.225 3.960 -0.002 0.000 0.262 132 G C 1.099 176.038 174.900 0.065 0.000 1.243 132 G CA -0.607 44.528 45.100 0.058 0.000 0.865 132 G HN 0.328 nan 8.290 nan 0.000 0.513 133 V N 2.164 122.111 119.914 0.055 0.000 2.244 133 V HA -0.192 3.927 4.120 -0.002 0.000 0.244 133 V C 2.882 179.044 176.094 0.112 0.000 1.042 133 V CA 2.001 64.334 62.300 0.055 0.000 1.006 133 V CB -0.680 31.150 31.823 0.010 0.000 0.641 133 V HN 0.870 nan 8.190 nan 0.000 0.446 134 C N 0.788 120.168 119.300 0.133 0.000 2.446 134 C HA -0.123 4.336 4.460 -0.002 0.000 0.277 134 C C 3.385 178.520 174.990 0.242 0.000 1.275 134 C CA 1.476 60.629 59.018 0.224 0.000 1.727 134 C CB -1.005 26.891 27.740 0.260 0.000 2.010 134 C HN 0.787 nan 8.230 nan 0.000 0.486 135 S N 0.827 116.647 115.700 0.200 0.000 2.382 135 S HA -0.149 4.320 4.470 -0.002 0.000 0.228 135 S C 1.623 176.265 174.600 0.070 0.000 1.027 135 S CA 1.661 59.938 58.200 0.128 0.000 0.991 135 S CB -0.677 62.619 63.200 0.160 0.000 0.823 135 S HN 0.716 nan 8.310 nan 0.000 0.469 136 N N 0.769 119.526 118.700 0.096 0.000 2.250 136 N HA 0.033 4.772 4.740 -0.002 0.000 0.181 136 N C 1.436 176.995 175.510 0.082 0.000 1.017 136 N CA 1.139 54.229 53.050 0.068 0.000 0.866 136 N CB -0.447 38.080 38.487 0.066 0.000 0.985 136 N HN 0.542 nan 8.380 nan 0.000 0.429 137 F N 2.321 122.260 119.950 -0.018 0.000 2.134 137 F HA -0.068 4.457 4.527 -0.002 0.000 0.299 137 F C 2.058 177.828 175.800 -0.050 0.000 1.097 137 F CA 1.035 59.018 58.000 -0.029 0.000 1.264 137 F CB -0.521 38.464 39.000 -0.024 0.000 1.001 137 F HN -0.108 nan 8.300 nan 0.000 0.479 138 L N -0.508 120.570 121.223 -0.242 0.000 1.994 138 L HA -0.273 4.066 4.340 -0.002 0.000 0.208 138 L C 2.574 179.263 176.870 -0.302 0.000 1.071 138 L CA 1.588 56.188 54.840 -0.401 0.000 0.745 138 L CB -1.060 40.824 42.059 -0.293 0.000 0.892 138 L HN 0.229 nan 8.230 nan 0.000 0.431 139 c N -0.096 118.402 118.600 -0.169 0.000 2.472 139 c HA -0.035 4.534 4.570 -0.002 0.000 0.278 139 c C 2.216 176.238 174.090 -0.113 0.000 1.447 139 c CA 0.225 56.483 56.329 -0.119 0.000 1.773 139 c CB -1.300 41.175 42.510 -0.059 0.000 1.793 139 c HN 0.521 nan 8.230 nan 0.000 0.544 140 N N 0.931 119.550 118.700 -0.134 0.000 2.412 140 N HA 0.038 4.777 4.740 -0.002 0.000 0.184 140 N C 0.653 176.064 175.510 -0.165 0.000 1.101 140 N CA 0.302 53.286 53.050 -0.111 0.000 0.881 140 N CB -0.064 38.387 38.487 -0.061 0.000 0.969 140 N HN 0.370 nan 8.380 nan 0.000 0.459 141 S N 0.910 116.446 115.700 -0.273 0.000 2.589 141 S HA 0.191 4.660 4.470 -0.002 0.000 0.265 141 S C 0.538 175.039 174.600 -0.165 0.000 1.342 141 S CA 0.113 58.140 58.200 -0.287 0.000 1.005 141 S CB 0.937 63.894 63.200 -0.404 0.000 0.909 141 S HN 0.041 nan 8.310 nan 0.000 0.555 142 K N 0.785 121.107 120.400 -0.130 0.000 2.444 142 K HA 0.482 4.801 4.320 -0.002 0.000 0.252 142 K C -3.048 173.508 176.600 -0.073 0.000 0.993 142 K CA -2.508 53.730 56.287 -0.082 0.000 0.847 142 K CB 0.812 33.277 32.500 -0.058 0.000 1.340 142 K HN 0.206 nan 8.250 nan 0.000 0.446 143 P HA 0.013 nan 4.420 nan 0.000 0.265 143 P C 0.648 177.925 177.300 -0.038 0.000 1.193 143 P CA 1.167 64.241 63.100 -0.042 0.000 0.765 143 P CB 0.308 31.991 31.700 -0.028 0.000 0.823 144 G N 1.943 110.720 108.800 -0.037 0.000 2.241 144 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.244 144 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.244 144 G C 0.098 174.976 174.900 -0.036 0.000 0.998 144 G CA -0.263 44.818 45.100 -0.032 0.000 0.621 144 G HN 0.493 nan 8.290 nan 0.000 0.519 145 D N 1.414 121.785 120.400 -0.048 0.000 2.382 145 D HA 0.486 5.125 4.640 -0.002 0.000 0.240 145 D C 0.728 177.004 176.300 -0.039 0.000 1.146 145 D CA 0.284 54.258 54.000 -0.043 0.000 0.897 145 D CB 0.672 41.423 40.800 -0.082 0.000 1.197 145 D HN 0.093 nan 8.370 nan 0.000 0.432 146 K N 1.337 121.731 120.400 -0.011 0.000 2.098 146 K HA 0.521 4.840 4.320 -0.002 0.000 0.258 146 K C -0.193 176.432 176.600 0.042 0.000 0.973 146 K CA -0.686 55.591 56.287 -0.017 0.000 0.898 146 K CB 1.509 33.988 32.500 -0.035 0.000 1.057 146 K HN 0.307 nan 8.250 nan 0.000 0.447 147 I N 1.855 122.432 120.570 0.011 0.000 2.686 147 I HA 0.173 4.342 4.170 -0.002 0.000 0.295 147 I C -0.354 175.757 176.117 -0.011 0.000 1.114 147 I CA -0.859 60.487 61.300 0.077 0.000 1.038 147 I CB 2.035 40.050 38.000 0.025 0.000 1.238 147 I HN 0.327 nan 8.210 nan 0.000 0.420 148 Q N 5.605 125.406 119.800 0.003 0.000 2.331 148 Q HA 0.567 4.906 4.340 -0.002 0.000 0.257 148 Q C -0.801 175.180 176.000 -0.032 0.000 0.957 148 Q CA -0.353 55.422 55.803 -0.047 0.000 0.923 148 Q CB 2.323 31.035 28.738 -0.044 0.000 1.212 148 Q HN 0.487 nan 8.270 nan 0.000 0.443 149 L N 2.120 123.307 121.223 -0.060 0.000 2.334 149 L HA 0.581 4.920 4.340 -0.002 0.000 0.276 149 L C 0.435 177.292 176.870 -0.022 0.000 1.014 149 L CA -0.535 54.250 54.840 -0.093 0.000 0.815 149 L CB 2.035 43.945 42.059 -0.249 0.000 1.268 149 L HN 0.665 nan 8.230 nan 0.000 0.428 150 T N -1.167 113.403 114.554 0.026 0.000 2.888 150 T HA 0.924 5.273 4.350 -0.002 0.000 0.288 150 T C 0.015 174.803 174.700 0.147 0.000 1.063 150 T CA -0.108 62.063 62.100 0.118 0.000 1.010 150 T CB 2.231 71.159 68.868 0.100 0.000 1.214 150 T HN 1.059 nan 8.240 nan 0.000 0.533 151 G N 0.870 109.771 108.800 0.168 0.000 2.428 151 G HA2 0.130 4.089 3.960 -0.002 0.000 0.202 151 G HA3 0.130 4.089 3.960 -0.002 0.000 0.202 151 G C -3.146 171.862 174.900 0.181 0.000 1.247 151 G CA -0.428 44.766 45.100 0.158 0.000 1.020 151 G HN 0.854 nan 8.290 nan 0.000 0.529 152 P HA 0.503 nan 4.420 nan 0.000 0.274 152 P C -0.357 176.963 177.300 0.034 0.000 1.256 152 P CA 0.051 63.219 63.100 0.114 0.000 0.795 152 P CB 1.256 32.980 31.700 0.040 0.000 1.038 153 S N -1.689 114.014 115.700 0.004 0.000 2.632 153 S HA 0.833 5.302 4.470 -0.002 0.000 0.289 153 S C -0.188 174.396 174.600 -0.026 0.000 1.115 153 S CA -0.278 57.915 58.200 -0.011 0.000 0.889 153 S CB 1.550 64.749 63.200 -0.002 0.000 1.116 153 S HN 0.945 nan 8.310 nan 0.000 0.486 154 G N 0.612 109.402 108.800 -0.017 0.000 2.788 154 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.686 154 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.686 154 G C -0.554 174.349 174.900 0.005 0.000 1.147 154 G CA -0.609 44.491 45.100 0.000 0.000 0.755 154 G HN 0.644 nan 8.290 nan 0.000 0.634 155 K N 1.051 121.471 120.400 0.032 0.000 2.562 155 K HA 0.272 4.591 4.320 -0.002 0.000 0.218 155 K C 2.238 178.894 176.600 0.093 0.000 1.374 155 K CA -0.036 56.277 56.287 0.044 0.000 0.996 155 K CB 0.549 33.064 32.500 0.026 0.000 1.127 155 K HN 0.465 nan 8.250 nan 0.000 0.603 156 I N 1.274 121.910 120.570 0.111 0.000 2.286 156 I HA -0.179 3.990 4.170 -0.002 0.000 0.248 156 I C 1.496 177.738 176.117 0.209 0.000 1.115 156 I CA 1.189 62.591 61.300 0.170 0.000 1.392 156 I CB 0.096 38.201 38.000 0.174 0.000 1.065 156 I HN 0.122 nan 8.210 nan 0.000 0.418 157 M N 0.944 120.655 119.600 0.185 0.000 2.626 157 M HA 0.259 4.738 4.480 -0.002 0.000 0.262 157 M C 0.128 176.563 176.300 0.226 0.000 1.256 157 M CA 0.086 55.533 55.300 0.245 0.000 0.981 157 M CB -0.587 32.125 32.600 0.187 0.000 1.492 157 M HN 0.073 nan 8.290 nan 0.000 0.474 158 L N 1.083 122.392 121.223 0.143 0.000 2.439 158 L HA 0.160 4.499 4.340 -0.002 0.000 0.269 158 L C 0.169 177.012 176.870 -0.046 0.000 1.179 158 L CA -0.560 54.343 54.840 0.105 0.000 0.828 158 L CB 0.391 42.534 42.059 0.142 0.000 1.106 158 L HN 0.112 nan 8.230 nan 0.000 0.467 159 L N 5.968 127.049 121.223 -0.237 0.000 2.319 159 L HA 0.362 4.701 4.340 -0.002 0.000 0.280 159 L C -2.181 174.466 176.870 -0.372 0.000 1.099 159 L CA -1.305 53.199 54.840 -0.560 0.000 0.828 159 L CB 0.529 42.018 42.059 -0.950 0.000 1.150 159 L HN 0.280 nan 8.230 nan 0.000 0.442 160 P HA 0.201 nan 4.420 nan 0.000 0.275 160 P C -0.581 176.648 177.300 -0.119 0.000 1.276 160 P CA 0.054 63.044 63.100 -0.182 0.000 0.782 160 P CB 0.496 32.028 31.700 -0.280 0.000 0.851 161 E N 2.073 122.192 120.200 -0.136 0.000 2.498 161 E HA -0.071 4.278 4.350 -0.002 0.000 0.203 161 E C 1.444 178.106 176.600 0.104 0.000 1.013 161 E CA -0.012 56.338 56.400 -0.083 0.000 0.927 161 E CB 0.313 29.767 29.700 -0.410 0.000 1.012 161 E HN 0.556 nan 8.360 nan 0.000 0.482 162 E N 1.593 121.835 120.200 0.071 0.000 2.171 162 E HA -0.208 4.141 4.350 -0.002 0.000 0.197 162 E C 0.407 177.081 176.600 0.123 0.000 0.997 162 E CA 1.162 57.616 56.400 0.089 0.000 0.810 162 E CB -0.156 29.590 29.700 0.077 0.000 0.738 162 E HN 0.027 nan 8.360 nan 0.000 0.467 163 D N 1.451 121.948 120.400 0.162 0.000 2.441 163 D HA 0.150 4.789 4.640 -0.002 0.000 0.231 163 D C -1.825 174.603 176.300 0.213 0.000 1.073 163 D CA -2.778 51.314 54.000 0.153 0.000 0.850 163 D CB 1.678 42.562 40.800 0.139 0.000 1.062 163 D HN -0.166 nan 8.370 nan 0.000 0.524 164 P HA -0.008 nan 4.420 nan 0.000 0.234 164 P C 0.082 177.378 177.300 -0.006 0.000 1.167 164 P CA 0.360 63.524 63.100 0.106 0.000 0.763 164 P CB 0.492 32.152 31.700 -0.068 0.000 0.835 165 N N -0.361 118.331 118.700 -0.014 0.000 2.234 165 N HA 0.181 4.920 4.740 -0.002 0.000 0.227 165 N C 0.717 176.212 175.510 -0.025 0.000 1.151 165 N CA -0.146 52.823 53.050 -0.135 0.000 0.865 165 N CB 0.459 38.879 38.487 -0.112 0.000 1.066 165 N HN 0.101 nan 8.380 nan 0.000 0.515 166 A N 0.440 123.339 122.820 0.131 0.000 2.409 166 A HA 0.358 4.677 4.320 -0.002 0.000 0.246 166 A C 0.452 178.074 177.584 0.064 0.000 1.099 166 A CA 0.393 52.489 52.037 0.098 0.000 0.789 166 A CB 0.157 19.231 19.000 0.124 0.000 1.053 166 A HN 0.108 nan 8.150 nan 0.000 0.503 167 T N 1.639 116.172 114.554 -0.035 0.000 2.794 167 T HA 0.559 4.908 4.350 -0.002 0.000 0.280 167 T C -0.808 173.824 174.700 -0.112 0.000 0.987 167 T CA -0.105 62.022 62.100 0.044 0.000 0.993 167 T CB 0.332 69.261 68.868 0.103 0.000 0.939 167 T HN 0.546 nan 8.240 nan 0.000 0.449 168 H N 3.017 122.322 119.070 0.392 0.000 2.727 168 H HA 0.419 4.973 4.556 -0.002 0.000 0.330 168 H C -0.645 174.883 175.328 0.334 0.000 0.986 168 H CA -0.490 55.809 56.048 0.419 0.000 1.251 168 H CB 1.276 31.205 29.762 0.277 0.000 1.493 168 H HN 0.452 nan 8.280 nan 0.000 0.515 169 I N 4.529 125.321 120.570 0.371 0.000 2.355 169 I HA 0.261 4.430 4.170 -0.002 0.000 0.288 169 I C -0.026 176.124 176.117 0.054 0.000 0.999 169 I CA -0.249 61.166 61.300 0.192 0.000 1.163 169 I CB 1.078 39.104 38.000 0.043 0.000 1.316 169 I HN 0.311 nan 8.210 nan 0.000 0.454 170 M N 7.491 127.016 119.600 -0.126 0.000 2.181 170 M HA 0.505 4.984 4.480 -0.002 0.000 0.323 170 M C -1.028 175.024 176.300 -0.414 0.000 1.004 170 M CA -0.408 54.514 55.300 -0.630 0.000 0.941 170 M CB 1.992 33.780 32.600 -1.353 0.000 1.579 170 M HN 0.363 nan 8.290 nan 0.000 0.427 171 I N 2.963 123.332 120.570 -0.335 0.000 2.382 171 I HA 0.713 4.882 4.170 -0.002 0.000 0.286 171 I C -0.324 175.929 176.117 0.226 0.000 1.002 171 I CA -0.059 61.199 61.300 -0.069 0.000 1.135 171 I CB 1.731 39.560 38.000 -0.284 0.000 1.288 171 I HN 0.769 nan 8.210 nan 0.000 0.448 172 A N 3.881 126.883 122.820 0.303 0.000 2.423 172 A HA 0.970 5.289 4.320 -0.002 0.000 0.304 172 A C -0.505 177.228 177.584 0.247 0.000 1.104 172 A CA -0.552 51.696 52.037 0.352 0.000 0.757 172 A CB 1.546 20.816 19.000 0.449 0.000 1.313 172 A HN 0.597 nan 8.150 nan 0.000 0.423 173 T N -1.099 113.569 114.554 0.189 0.000 2.886 173 T HA 0.690 5.039 4.350 -0.002 0.000 0.292 173 T C 0.716 175.503 174.700 0.145 0.000 1.012 173 T CA 0.233 62.429 62.100 0.160 0.000 0.982 173 T CB 1.044 69.982 68.868 0.117 0.000 1.018 173 T HN 2.601 nan 8.240 nan 0.000 0.451 174 G N 2.926 111.822 108.800 0.161 0.000 2.634 174 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.309 174 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.309 174 G C 1.190 176.201 174.900 0.185 0.000 1.265 174 G CA 1.496 46.690 45.100 0.157 0.000 0.998 174 G HN 2.004 nan 8.290 nan 0.000 0.551 175 T N -0.795 113.876 114.554 0.196 0.000 3.098 175 T HA 0.241 4.590 4.350 -0.002 0.000 0.266 175 T C 2.307 177.143 174.700 0.227 0.000 1.145 175 T CA 1.501 63.741 62.100 0.232 0.000 1.092 175 T CB -0.410 68.618 68.868 0.267 0.000 0.908 175 T HN 1.752 nan 8.240 nan 0.000 0.526 176 G N 0.706 109.615 108.800 0.181 0.000 2.625 176 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.214 176 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.214 176 G C 1.403 176.292 174.900 -0.017 0.000 1.132 176 G CA 0.431 45.585 45.100 0.090 0.000 0.782 176 G HN 0.483 nan 8.290 nan 0.000 0.538 177 V N 0.772 120.769 119.914 0.138 0.000 2.970 177 V HA 0.066 4.185 4.120 -0.002 0.000 0.260 177 V C 2.971 179.080 176.094 0.026 0.000 1.100 177 V CA 1.752 64.175 62.300 0.206 0.000 1.122 177 V CB -0.429 31.651 31.823 0.429 0.000 0.721 177 V HN 0.443 nan 8.190 nan 0.000 0.483 178 A N 1.724 124.542 122.820 -0.004 0.000 1.870 178 A HA -0.183 4.136 4.320 -0.002 0.000 0.219 178 A C 0.660 178.093 177.584 -0.252 0.000 1.224 178 A CA 2.402 54.409 52.037 -0.051 0.000 0.650 178 A CB -2.210 16.789 19.000 -0.001 0.000 0.836 178 A HN 0.618 nan 8.150 nan 0.000 0.454 179 P HA -0.141 nan 4.420 nan 0.000 0.218 179 P C 1.077 177.893 177.300 -0.806 0.000 1.148 179 P CA 1.149 63.848 63.100 -0.667 0.000 0.822 179 P CB -0.309 30.875 31.700 -0.859 0.000 0.784 180 F N 0.537 120.169 119.950 -0.531 0.000 2.234 180 F HA 0.012 4.537 4.527 -0.003 0.000 0.299 180 F C 2.825 178.532 175.800 -0.156 0.000 1.087 180 F CA 0.339 58.051 58.000 -0.480 0.000 1.340 180 F CB -1.589 37.239 39.000 -0.287 0.000 1.031 180 F HN -0.122 nan 8.300 nan 0.000 0.500 181 R N 0.636 121.203 120.500 0.111 0.000 2.081 181 R HA -0.110 4.229 4.340 -0.002 0.000 0.235 181 R C 2.473 178.806 176.300 0.054 0.000 1.131 181 R CA 1.570 57.757 56.100 0.145 0.000 0.960 181 R CB -0.852 29.356 30.300 -0.152 0.000 0.856 181 R HN 0.350 nan 8.270 nan 0.000 0.436 182 G N -0.432 108.354 108.800 -0.024 0.000 2.402 182 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.216 182 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.216 182 G C 0.950 175.908 174.900 0.097 0.000 1.162 182 G CA 0.379 45.495 45.100 0.025 0.000 0.777 182 G HN 0.261 nan 8.290 nan 0.000 0.539 183 Y N 0.781 121.019 120.300 -0.104 0.000 2.145 183 Y HA 0.041 4.590 4.550 -0.001 0.000 0.286 183 Y C 2.812 178.537 175.900 -0.292 0.000 1.145 183 Y CA 0.245 58.205 58.100 -0.234 0.000 1.148 183 Y CB -0.947 37.350 38.460 -0.272 0.000 0.981 183 Y HN 0.080 nan 8.280 nan 0.000 0.507 184 L N -0.723 120.496 121.223 -0.006 0.000 2.093 184 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 184 L C 2.549 179.282 176.870 -0.229 0.000 1.085 184 L CA 1.114 55.832 54.840 -0.202 0.000 0.755 184 L CB -0.439 41.620 42.059 -0.000 0.000 0.904 184 L HN 0.080 nan 8.230 nan 0.000 0.435 185 R N -0.325 120.185 120.500 0.017 0.000 2.096 185 R HA -0.170 4.169 4.340 -0.002 0.000 0.235 185 R C 2.409 178.704 176.300 -0.008 0.000 1.127 185 R CA 1.220 57.373 56.100 0.090 0.000 0.968 185 R CB -0.242 30.150 30.300 0.153 0.000 0.861 185 R HN 0.278 nan 8.270 nan 0.000 0.440 186 R N 0.537 121.002 120.500 -0.058 0.000 2.075 186 R HA -0.060 4.279 4.340 -0.002 0.000 0.232 186 R C 2.070 178.269 176.300 -0.168 0.000 1.126 186 R CA 1.394 57.457 56.100 -0.061 0.000 0.963 186 R CB -0.016 30.231 30.300 -0.089 0.000 0.858 186 R HN 0.140 nan 8.270 nan 0.000 0.435 187 M N -0.888 118.445 119.600 -0.444 0.000 2.200 187 M HA -0.033 4.446 4.480 -0.002 0.000 0.265 187 M C 0.886 176.645 176.300 -0.902 0.000 1.066 187 M CA 1.482 56.282 55.300 -0.832 0.000 1.127 187 M CB 0.208 31.824 32.600 -1.639 0.000 1.379 187 M HN 0.131 nan 8.290 nan 0.000 0.420 188 F N -2.191 117.480 119.950 -0.465 0.000 2.667 188 F HA 0.250 4.775 4.527 -0.002 0.000 0.288 188 F C 1.999 177.689 175.800 -0.183 0.000 1.086 188 F CA 0.174 57.820 58.000 -0.591 0.000 1.297 188 F CB -0.276 38.075 39.000 -1.080 0.000 1.059 188 F HN -0.040 nan 8.300 nan 0.000 0.624 189 M N -0.281 119.385 119.600 0.109 0.000 2.447 189 M HA 0.144 4.623 4.480 -0.002 0.000 0.266 189 M C -0.022 176.336 176.300 0.097 0.000 1.120 189 M CA 0.985 56.406 55.300 0.201 0.000 1.166 189 M CB 0.402 33.179 32.600 0.295 0.000 1.349 189 M HN -0.145 nan 8.290 nan 0.000 0.463 190 E N 1.365 121.602 120.200 0.061 0.000 2.266 190 E HA 0.045 4.394 4.350 -0.002 0.000 0.277 190 E C -1.031 175.539 176.600 -0.049 0.000 1.018 190 E CA -0.362 56.036 56.400 -0.003 0.000 0.840 190 E CB 0.886 30.607 29.700 0.034 0.000 1.082 190 E HN 0.043 nan 8.360 nan 0.000 0.395 191 D N 2.790 123.125 120.400 -0.107 0.000 2.483 191 D HA 0.109 4.748 4.640 -0.002 0.000 0.220 191 D C -1.320 174.917 176.300 -0.106 0.000 1.173 191 D CA -0.249 53.697 54.000 -0.090 0.000 0.964 191 D CB 0.182 40.919 40.800 -0.105 0.000 1.046 191 D HN -0.001 nan 8.370 nan 0.000 0.517 192 V N 6.691 126.570 119.914 -0.058 0.000 2.294 192 V HA 0.216 4.335 4.120 -0.002 0.000 0.272 192 V C -1.347 174.745 176.094 -0.004 0.000 1.027 192 V CA -1.387 60.896 62.300 -0.027 0.000 0.823 192 V CB 1.566 33.417 31.823 0.047 0.000 1.030 192 V HN 0.362 nan 8.190 nan 0.000 0.457 193 P HA -0.121 nan 4.420 nan 0.000 0.216 193 P C 1.103 178.408 177.300 0.009 0.000 1.150 193 P CA 1.191 64.287 63.100 -0.007 0.000 0.837 193 P CB 0.099 31.793 31.700 -0.009 0.000 0.786 194 N N -2.272 116.446 118.700 0.029 0.000 2.322 194 N HA -0.084 4.655 4.740 -0.002 0.000 0.194 194 N C -0.494 175.082 175.510 0.109 0.000 1.126 194 N CA 0.106 53.183 53.050 0.045 0.000 0.845 194 N CB -0.119 38.386 38.487 0.030 0.000 0.976 194 N HN 0.181 nan 8.380 nan 0.000 0.475 195 Y N 1.302 121.571 120.300 -0.053 0.000 2.475 195 Y HA 0.376 4.925 4.550 -0.002 0.000 0.343 195 Y C -1.156 174.721 175.900 -0.039 0.000 1.068 195 Y CA -1.066 56.999 58.100 -0.059 0.000 1.307 195 Y CB 0.588 38.984 38.460 -0.107 0.000 1.097 195 Y HN -0.168 nan 8.280 nan 0.000 0.530 196 R N 5.617 125.917 120.500 -0.333 0.000 2.247 196 R HA 0.222 4.561 4.340 -0.002 0.000 0.329 196 R C -1.171 174.893 176.300 -0.393 0.000 1.014 196 R CA -0.782 55.147 56.100 -0.286 0.000 0.907 196 R CB 0.297 30.515 30.300 -0.137 0.000 1.146 196 R HN 0.603 nan 8.270 nan 0.000 0.499 197 F N 1.205 120.755 119.950 -0.667 0.000 2.504 197 F HA 0.355 4.881 4.527 -0.002 0.000 0.369 197 F C 1.033 176.677 175.800 -0.260 0.000 1.082 197 F CA 0.066 57.718 58.000 -0.580 0.000 1.216 197 F CB 1.078 39.697 39.000 -0.636 0.000 1.108 197 F HN 0.618 nan 8.300 nan 0.000 0.554 198 G N 3.890 112.216 108.800 -0.789 0.000 3.979 198 G HA2 0.348 4.307 3.960 -0.002 0.000 0.287 198 G HA3 0.348 4.307 3.960 -0.002 0.000 0.287 198 G C 0.427 174.892 174.900 -0.726 0.000 1.011 198 G CA 0.203 44.968 45.100 -0.559 0.000 0.818 198 G HN 1.077 nan 8.290 nan 0.000 0.470 199 G N 0.124 108.032 108.800 -1.486 0.000 2.666 199 G HA2 0.518 4.477 3.960 -0.002 0.000 0.207 199 G HA3 0.518 4.477 3.960 -0.002 0.000 0.207 199 G C -0.727 173.971 174.900 -0.336 0.000 1.481 199 G CA -0.505 44.133 45.100 -0.771 0.000 1.071 199 G HN 0.519 nan 8.290 nan 0.000 0.572 200 L N -0.421 120.888 121.223 0.144 0.000 2.385 200 L HA 0.793 5.132 4.340 -0.002 0.000 0.273 200 L C -0.207 177.019 176.870 0.593 0.000 0.990 200 L CA -0.646 54.398 54.840 0.340 0.000 0.821 200 L CB 1.720 43.889 42.059 0.184 0.000 1.279 200 L HN 0.678 nan 8.230 nan 0.000 0.412 201 A N 4.469 127.679 122.820 0.650 0.000 2.318 201 A HA 0.707 5.026 4.320 -0.002 0.000 0.317 201 A C -2.001 175.871 177.584 0.480 0.000 1.159 201 A CA -0.416 51.967 52.037 0.575 0.000 0.799 201 A CB 0.824 20.141 19.000 0.528 0.000 1.194 201 A HN 0.728 nan 8.150 nan 0.000 0.479 202 W N 3.944 125.327 121.300 0.139 0.000 2.554 202 W HA 0.578 5.238 4.660 -0.001 0.000 0.324 202 W C -2.224 174.242 176.519 -0.088 0.000 1.018 202 W CA -1.528 55.765 57.345 -0.087 0.000 1.243 202 W CB 1.635 31.078 29.460 -0.029 0.000 1.345 202 W HN 0.562 nan 8.180 nan 0.000 0.441 203 L N 6.823 128.151 121.223 0.175 0.000 2.296 203 L HA 0.626 4.964 4.340 -0.002 0.000 0.286 203 L C -1.625 175.249 176.870 0.006 0.000 1.023 203 L CA -0.195 54.684 54.840 0.066 0.000 0.812 203 L CB 0.675 42.760 42.059 0.042 0.000 1.223 203 L HN 0.177 nan 8.230 nan 0.000 0.421 204 F N 5.956 125.900 119.950 -0.010 0.000 2.444 204 F HA 0.605 5.129 4.527 -0.005 0.000 0.342 204 F C -0.535 175.320 175.800 0.092 0.000 1.121 204 F CA -0.544 57.465 58.000 0.016 0.000 0.997 204 F CB 1.867 40.807 39.000 -0.100 0.000 1.130 204 F HN 0.332 nan 8.300 nan 0.000 0.454 205 L N 3.388 124.784 121.223 0.288 0.000 2.376 205 L HA 0.833 5.172 4.340 -0.002 0.000 0.275 205 L C -0.491 176.519 176.870 0.234 0.000 0.987 205 L CA -0.292 54.719 54.840 0.284 0.000 0.828 205 L CB 1.638 43.911 42.059 0.357 0.000 1.249 205 L HN 0.579 nan 8.230 nan 0.000 0.409 206 G N 4.743 113.678 108.800 0.225 0.000 2.368 206 G HA2 0.629 4.588 3.960 -0.002 0.000 0.320 206 G HA3 0.629 4.588 3.960 -0.002 0.000 0.320 206 G C -1.062 173.946 174.900 0.179 0.000 1.158 206 G CA -0.116 45.102 45.100 0.197 0.000 0.912 206 G HN 0.953 nan 8.290 nan 0.000 0.456 207 V N -0.518 119.486 119.914 0.150 0.000 3.181 207 V HA 0.854 4.973 4.120 -0.002 0.000 0.308 207 V C 1.072 177.224 176.094 0.097 0.000 1.214 207 V CA -0.206 62.170 62.300 0.128 0.000 1.053 207 V CB 1.159 33.056 31.823 0.123 0.000 1.069 207 V HN 0.963 nan 8.190 nan 0.000 0.441 208 A N 1.433 124.304 122.820 0.084 0.000 1.877 208 A HA 0.160 4.479 4.320 -0.002 0.000 0.216 208 A C 0.879 178.483 177.584 0.034 0.000 1.186 208 A CA 2.290 54.362 52.037 0.059 0.000 0.620 208 A CB -0.949 18.084 19.000 0.055 0.000 0.822 208 A HN 1.560 nan 8.150 nan 0.000 0.443 209 N N -4.263 114.460 118.700 0.038 0.000 3.277 209 N HA 0.171 4.910 4.740 -0.002 0.000 0.278 209 N C 0.333 175.863 175.510 0.034 0.000 1.544 209 N CA 0.171 53.236 53.050 0.026 0.000 0.869 209 N CB 0.406 38.902 38.487 0.016 0.000 1.584 209 N HN -0.086 nan 8.380 nan 0.000 0.564 210 S N -0.876 114.840 115.700 0.026 0.000 2.365 210 S HA -0.201 4.268 4.470 -0.002 0.000 0.225 210 S C 0.689 175.308 174.600 0.031 0.000 1.039 210 S CA 2.012 60.230 58.200 0.030 0.000 1.033 210 S CB -0.823 62.389 63.200 0.020 0.000 0.887 210 S HN 0.570 nan 8.310 nan 0.000 0.447 211 D N 0.337 120.751 120.400 0.022 0.000 2.310 211 D HA 0.074 4.713 4.640 -0.002 0.000 0.212 211 D C 1.591 177.902 176.300 0.018 0.000 0.965 211 D CA 0.603 54.612 54.000 0.016 0.000 0.879 211 D CB -0.143 40.664 40.800 0.012 0.000 0.921 211 D HN 0.353 nan 8.370 nan 0.000 0.510 212 S N -0.506 115.213 115.700 0.031 0.000 2.556 212 S HA 0.177 4.646 4.470 -0.002 0.000 0.216 212 S C 0.831 175.461 174.600 0.050 0.000 0.970 212 S CA -0.306 57.917 58.200 0.038 0.000 0.912 212 S CB 0.499 63.731 63.200 0.053 0.000 0.790 212 S HN 0.202 nan 8.310 nan 0.000 0.504 213 L N 2.296 123.554 121.223 0.058 0.000 2.456 213 L HA 0.232 4.571 4.340 -0.002 0.000 0.272 213 L C -0.434 176.460 176.870 0.039 0.000 1.189 213 L CA 0.199 55.098 54.840 0.098 0.000 0.846 213 L CB 0.428 42.557 42.059 0.116 0.000 1.111 213 L HN 0.146 nan 8.230 nan 0.000 0.475 214 L N 4.587 125.852 121.223 0.070 0.000 2.333 214 L HA 0.285 4.624 4.340 -0.002 0.000 0.280 214 L C -0.623 176.193 176.870 -0.089 0.000 1.004 214 L CA -0.747 53.984 54.840 -0.180 0.000 0.820 214 L CB 1.050 43.030 42.059 -0.132 0.000 1.247 214 L HN 0.558 nan 8.230 nan 0.000 0.416 215 Y N 0.193 120.427 120.300 -0.111 0.000 4.177 215 Y HA -0.311 4.238 4.550 -0.002 0.000 0.227 215 Y C 1.412 177.021 175.900 -0.485 0.000 1.154 215 Y CA 0.840 58.698 58.100 -0.405 0.000 1.887 215 Y CB -2.159 35.891 38.460 -0.684 0.000 1.594 215 Y HN 0.708 nan 8.280 nan 0.000 0.668 216 D N 0.564 120.962 120.400 -0.003 0.000 2.149 216 D HA -0.169 4.470 4.640 -0.002 0.000 0.198 216 D C 1.655 177.990 176.300 0.059 0.000 0.990 216 D CA 2.188 56.293 54.000 0.176 0.000 0.839 216 D CB 0.245 41.174 40.800 0.215 0.000 0.948 216 D HN 0.567 nan 8.370 nan 0.000 0.460 217 E N 0.260 120.432 120.200 -0.046 0.000 2.110 217 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 217 E C 1.924 178.420 176.600 -0.172 0.000 0.988 217 E CA 1.088 57.447 56.400 -0.068 0.000 0.804 217 E CB -0.323 29.336 29.700 -0.069 0.000 0.745 217 E HN 0.538 nan 8.360 nan 0.000 0.458 218 E N -0.472 119.535 120.200 -0.322 0.000 2.047 218 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 218 E C 1.443 177.667 176.600 -0.627 0.000 0.987 218 E CA 0.864 56.959 56.400 -0.507 0.000 0.799 218 E CB -0.096 29.252 29.700 -0.586 0.000 0.752 218 E HN 0.168 nan 8.360 nan 0.000 0.449 219 F N 0.997 120.743 119.950 -0.340 0.000 2.186 219 F HA -0.102 4.424 4.527 -0.002 0.000 0.299 219 F C 2.543 178.232 175.800 -0.185 0.000 1.090 219 F CA 1.339 59.100 58.000 -0.399 0.000 1.307 219 F CB -1.136 37.488 39.000 -0.627 0.000 1.019 219 F HN 0.048 nan 8.300 nan 0.000 0.489 220 T N -0.117 114.528 114.554 0.152 0.000 2.720 220 T HA -0.183 4.166 4.350 -0.002 0.000 0.268 220 T C 2.226 176.991 174.700 0.108 0.000 1.037 220 T CA 1.784 64.032 62.100 0.247 0.000 1.144 220 T CB -0.544 68.460 68.868 0.227 0.000 0.864 220 T HN 0.329 nan 8.240 nan 0.000 0.444 221 S N 1.097 116.760 115.700 -0.062 0.000 2.383 221 S HA -0.172 4.297 4.470 -0.002 0.000 0.229 221 S C 1.739 176.328 174.600 -0.017 0.000 1.030 221 S CA 1.163 59.310 58.200 -0.088 0.000 1.002 221 S CB -0.823 62.269 63.200 -0.180 0.000 0.829 221 S HN 0.518 nan 8.310 nan 0.000 0.467 222 Y N 1.821 122.116 120.300 -0.008 0.000 2.333 222 Y HA 0.122 4.671 4.550 -0.002 0.000 0.290 222 Y C 2.154 178.092 175.900 0.064 0.000 1.144 222 Y CA -0.390 57.633 58.100 -0.128 0.000 1.228 222 Y CB -0.919 37.113 38.460 -0.713 0.000 0.985 222 Y HN 0.196 nan 8.280 nan 0.000 0.542 223 L N -0.478 120.975 121.223 0.382 0.000 2.042 223 L HA -0.255 4.084 4.340 -0.002 0.000 0.210 223 L C 2.091 179.050 176.870 0.148 0.000 1.076 223 L CA 1.397 56.433 54.840 0.326 0.000 0.749 223 L CB -0.279 41.943 42.059 0.272 0.000 0.893 223 L HN 0.069 nan 8.230 nan 0.000 0.432 224 K N -0.361 120.099 120.400 0.098 0.000 2.228 224 K HA -0.069 4.250 4.320 -0.002 0.000 0.202 224 K C 1.991 178.573 176.600 -0.030 0.000 1.051 224 K CA 0.947 57.250 56.287 0.027 0.000 0.960 224 K CB -0.162 32.346 32.500 0.014 0.000 0.743 224 K HN 0.368 nan 8.250 nan 0.000 0.458 225 Q N -1.297 118.479 119.800 -0.041 0.000 2.339 225 Q HA 0.078 4.417 4.340 -0.002 0.000 0.205 225 Q C -0.113 175.580 176.000 -0.511 0.000 0.925 225 Q CA 0.708 56.358 55.803 -0.254 0.000 0.898 225 Q CB 0.351 28.925 28.738 -0.273 0.000 1.013 225 Q HN 0.272 nan 8.270 nan 0.000 0.504 226 Y N 0.251 120.490 120.300 -0.102 0.000 2.495 226 Y HA 0.224 4.772 4.550 -0.002 0.000 0.362 226 Y C -1.802 174.059 175.900 -0.065 0.000 0.956 226 Y CA -2.056 55.956 58.100 -0.146 0.000 1.127 226 Y CB 0.980 39.160 38.460 -0.467 0.000 1.173 226 Y HN 0.071 nan 8.280 nan 0.000 0.639 227 P HA -0.163 nan 4.420 nan 0.000 0.221 227 P C 0.735 178.045 177.300 0.017 0.000 1.145 227 P CA 1.512 64.631 63.100 0.032 0.000 0.795 227 P CB 0.644 32.343 31.700 -0.002 0.000 0.775 228 D N -0.991 119.434 120.400 0.041 0.000 2.350 228 D HA 0.011 4.650 4.640 -0.002 0.000 0.213 228 D C 0.882 177.223 176.300 0.069 0.000 1.031 228 D CA 0.521 54.539 54.000 0.030 0.000 0.861 228 D CB -0.256 40.561 40.800 0.028 0.000 0.926 228 D HN 0.133 nan 8.370 nan 0.000 0.520 229 N N -1.289 117.502 118.700 0.153 0.000 2.159 229 N HA 0.158 4.897 4.740 -0.002 0.000 0.217 229 N C -0.889 174.868 175.510 0.412 0.000 1.223 229 N CA -0.251 52.955 53.050 0.261 0.000 0.896 229 N CB 1.156 39.885 38.487 0.403 0.000 1.064 229 N HN -0.041 nan 8.380 nan 0.000 0.518 230 F N 1.135 121.104 119.950 0.032 0.000 2.569 230 F HA 0.556 5.083 4.527 -0.000 0.000 0.312 230 F C -1.225 174.516 175.800 -0.099 0.000 1.109 230 F CA -0.918 57.090 58.000 0.013 0.000 0.919 230 F CB 1.333 40.242 39.000 -0.153 0.000 1.211 230 F HN -0.306 nan 8.300 nan 0.000 0.446 231 R N 4.007 123.900 120.500 -1.012 0.000 2.744 231 R HA 0.513 4.852 4.340 -0.002 0.000 0.279 231 R C -2.226 173.446 176.300 -1.046 0.000 0.977 231 R CA -1.119 54.338 56.100 -1.072 0.000 0.906 231 R CB 2.672 31.987 30.300 -1.642 0.000 1.197 231 R HN 0.616 nan 8.270 nan 0.000 0.463 232 Y N 1.604 121.446 120.300 -0.765 0.000 2.362 232 Y HA 0.361 4.912 4.550 0.002 0.000 0.326 232 Y C -1.794 173.965 175.900 -0.234 0.000 1.083 232 Y CA -1.233 56.595 58.100 -0.452 0.000 1.073 232 Y CB 1.617 39.912 38.460 -0.275 0.000 1.211 232 Y HN 0.592 nan 8.280 nan 0.000 0.433 233 D N 5.928 126.124 120.400 -0.341 0.000 2.646 233 D HA 0.394 5.033 4.640 -0.002 0.000 0.245 233 D C -1.114 175.038 176.300 -0.248 0.000 1.099 233 D CA -0.644 53.158 54.000 -0.329 0.000 0.849 233 D CB 2.563 43.203 40.800 -0.266 0.000 1.448 233 D HN 0.487 nan 8.370 nan 0.000 0.489 234 K N 0.488 120.767 120.400 -0.202 0.000 2.267 234 K HA 0.800 5.119 4.320 -0.002 0.000 0.246 234 K C -0.981 175.640 176.600 0.035 0.000 0.954 234 K CA -0.949 55.294 56.287 -0.073 0.000 0.824 234 K CB 2.474 34.882 32.500 -0.154 0.000 1.167 234 K HN 0.374 nan 8.250 nan 0.000 0.431 235 A N 2.933 125.802 122.820 0.082 0.000 2.357 235 A HA 0.497 4.816 4.320 -0.002 0.000 0.295 235 A C -1.045 176.568 177.584 0.049 0.000 1.121 235 A CA -0.763 51.317 52.037 0.072 0.000 0.742 235 A CB 0.334 19.405 19.000 0.119 0.000 1.181 235 A HN 0.625 nan 8.150 nan 0.000 0.454 236 L N 3.150 124.377 121.223 0.007 0.000 2.264 236 L HA 0.296 4.635 4.340 -0.002 0.000 0.287 236 L C 1.559 178.390 176.870 -0.064 0.000 1.039 236 L CA -0.331 54.507 54.840 -0.003 0.000 0.829 236 L CB 1.544 43.602 42.059 -0.001 0.000 1.211 236 L HN 0.888 nan 8.230 nan 0.000 0.427 237 S N 2.396 118.046 115.700 -0.083 0.000 2.500 237 S HA -0.060 4.409 4.470 -0.002 0.000 0.239 237 S C 1.300 175.801 174.600 -0.165 0.000 0.989 237 S CA 0.607 58.667 58.200 -0.235 0.000 0.951 237 S CB -0.084 62.995 63.200 -0.203 0.000 0.759 237 S HN 0.728 nan 8.310 nan 0.000 0.523 238 R N 0.304 120.759 120.500 -0.076 0.000 2.629 238 R HA 0.294 4.633 4.340 -0.002 0.000 0.408 238 R C 0.741 177.018 176.300 -0.038 0.000 1.057 238 R CA 0.499 56.569 56.100 -0.050 0.000 1.119 238 R CB 0.364 30.652 30.300 -0.020 0.000 1.403 238 R HN 0.765 nan 8.270 nan 0.000 0.576 239 E N 0.188 120.362 120.200 -0.044 0.000 2.713 239 E HA 0.022 4.371 4.350 -0.002 0.000 0.199 239 E C -0.761 175.819 176.600 -0.033 0.000 0.940 239 E CA -0.139 56.243 56.400 -0.030 0.000 1.310 239 E CB 0.601 30.292 29.700 -0.015 0.000 1.129 239 E HN 0.175 nan 8.360 nan 0.000 0.557 240 Q N 0.774 120.543 119.800 -0.051 0.000 2.456 240 Q HA 0.449 4.788 4.340 -0.002 0.000 0.283 240 Q C -1.137 174.825 176.000 -0.063 0.000 1.084 240 Q CA -1.244 54.530 55.803 -0.048 0.000 0.801 240 Q CB 1.534 30.251 28.738 -0.034 0.000 1.434 240 Q HN -0.072 nan 8.270 nan 0.000 0.419 241 K N 1.267 121.640 120.400 -0.044 0.000 2.433 241 K HA -0.245 4.074 4.320 -0.002 0.000 0.247 241 K C -0.474 176.102 176.600 -0.041 0.000 1.047 241 K CA 0.547 56.811 56.287 -0.038 0.000 1.122 241 K CB 0.042 32.526 32.500 -0.027 0.000 0.719 241 K HN 0.536 nan 8.250 nan 0.000 0.443 242 N N 2.065 120.746 118.700 -0.030 0.000 2.430 242 N HA 0.082 4.821 4.740 -0.002 0.000 0.265 242 N C 0.396 175.894 175.510 -0.019 0.000 1.100 242 N CA -0.084 52.952 53.050 -0.024 0.000 0.961 242 N CB 1.205 39.681 38.487 -0.018 0.000 1.075 242 N HN 0.423 nan 8.380 nan 0.000 0.478 243 R N 1.421 121.913 120.500 -0.014 0.000 1.970 243 R HA 0.284 4.623 4.340 -0.002 0.000 0.200 243 R C 1.062 177.356 176.300 -0.011 0.000 1.457 243 R CA 0.845 56.937 56.100 -0.013 0.000 1.139 243 R CB -0.585 29.709 30.300 -0.009 0.000 0.977 243 R HN 0.462 nan 8.270 nan 0.000 0.477 244 S N -0.573 115.125 115.700 -0.004 0.000 2.701 244 S HA 0.488 4.957 4.470 -0.002 0.000 0.242 244 S C -0.278 174.324 174.600 0.003 0.000 1.025 244 S CA 0.151 58.348 58.200 -0.004 0.000 1.016 244 S CB 0.406 63.602 63.200 -0.008 0.000 0.977 244 S HN 0.558 nan 8.310 nan 0.000 0.546 245 G N -0.687 108.118 108.800 0.008 0.000 2.495 245 G HA2 0.519 4.478 3.960 -0.002 0.000 0.294 245 G HA3 0.519 4.478 3.960 -0.002 0.000 0.294 245 G C -0.025 174.881 174.900 0.009 0.000 1.397 245 G CA -0.084 45.025 45.100 0.015 0.000 0.790 245 G HN 0.376 nan 8.290 nan 0.000 0.486 246 G N -0.774 108.032 108.800 0.009 0.000 2.529 246 G HA2 0.467 4.426 3.960 -0.002 0.000 0.277 246 G HA3 0.467 4.426 3.960 -0.002 0.000 0.277 246 G C 0.211 175.090 174.900 -0.036 0.000 1.383 246 G CA 0.109 45.203 45.100 -0.010 0.000 1.050 246 G HN 1.008 nan 8.290 nan 0.000 0.526 247 K N -1.820 118.533 120.400 -0.079 0.000 2.377 247 K HA -0.267 4.052 4.320 -0.002 0.000 0.244 247 K C -0.033 176.396 176.600 -0.285 0.000 1.169 247 K CA 0.681 56.864 56.287 -0.175 0.000 1.154 247 K CB -0.055 32.312 32.500 -0.221 0.000 0.660 247 K HN 0.346 nan 8.250 nan 0.000 0.388 248 M N 2.545 121.967 119.600 -0.296 0.000 2.143 248 M HA 0.158 4.637 4.480 -0.002 0.000 0.348 248 M C -1.048 175.007 176.300 -0.409 0.000 1.375 248 M CA 0.272 55.409 55.300 -0.271 0.000 1.124 248 M CB 0.170 32.709 32.600 -0.101 0.000 1.669 248 M HN 0.332 nan 8.290 nan 0.000 0.469 249 Y N 2.015 122.338 120.300 0.038 0.000 2.621 249 Y HA 0.313 4.862 4.550 -0.001 0.000 0.334 249 Y C 0.673 176.609 175.900 0.060 0.000 1.074 249 Y CA -0.908 57.220 58.100 0.046 0.000 1.149 249 Y CB 1.036 39.514 38.460 0.030 0.000 1.302 249 Y HN 0.361 nan 8.280 nan 0.000 0.501 250 V N 1.785 121.869 119.914 0.283 0.000 2.392 250 V HA -0.261 3.858 4.120 -0.002 0.000 0.249 250 V C 2.120 178.282 176.094 0.114 0.000 1.059 250 V CA 2.467 64.883 62.300 0.193 0.000 1.051 250 V CB -0.355 31.577 31.823 0.182 0.000 0.658 250 V HN 0.941 nan 8.190 nan 0.000 0.455 251 Q N -0.744 119.118 119.800 0.104 0.000 2.135 251 Q HA -0.260 4.079 4.340 -0.002 0.000 0.204 251 Q C 1.668 177.690 176.000 0.037 0.000 0.981 251 Q CA 2.169 57.992 55.803 0.033 0.000 0.856 251 Q CB -0.924 27.823 28.738 0.015 0.000 0.902 251 Q HN 0.617 nan 8.270 nan 0.000 0.425 252 D N 1.219 121.673 120.400 0.090 0.000 2.144 252 D HA -0.104 4.535 4.640 -0.002 0.000 0.199 252 D C 1.849 178.187 176.300 0.064 0.000 0.984 252 D CA 0.997 55.034 54.000 0.062 0.000 0.834 252 D CB -0.013 40.825 40.800 0.064 0.000 0.955 252 D HN 0.203 nan 8.370 nan 0.000 0.465 253 K N 0.597 121.075 120.400 0.129 0.000 2.097 253 K HA -0.006 4.313 4.320 -0.002 0.000 0.205 253 K C 2.359 179.118 176.600 0.265 0.000 1.050 253 K CA 0.242 56.681 56.287 0.253 0.000 0.938 253 K CB -0.333 32.439 32.500 0.453 0.000 0.718 253 K HN 0.253 nan 8.250 nan 0.000 0.442 254 I N 1.042 121.617 120.570 0.008 0.000 2.361 254 I HA -0.256 3.913 4.170 -0.002 0.000 0.251 254 I C 2.522 178.627 176.117 -0.020 0.000 1.133 254 I CA 1.099 62.293 61.300 -0.178 0.000 1.413 254 I CB -0.154 37.654 38.000 -0.321 0.000 1.073 254 I HN 0.275 nan 8.210 nan 0.000 0.424 255 E N 1.300 121.488 120.200 -0.020 0.000 2.106 255 E HA -0.302 4.047 4.350 -0.002 0.000 0.192 255 E C 2.087 178.658 176.600 -0.048 0.000 0.984 255 E CA 1.334 57.710 56.400 -0.040 0.000 0.806 255 E CB -0.075 29.598 29.700 -0.045 0.000 0.750 255 E HN 0.499 nan 8.360 nan 0.000 0.458 256 E N -0.642 119.516 120.200 -0.070 0.000 2.130 256 E HA -0.218 4.131 4.350 -0.002 0.000 0.196 256 E C 0.494 176.917 176.600 -0.296 0.000 0.998 256 E CA 1.171 57.437 56.400 -0.224 0.000 0.806 256 E CB -0.070 29.425 29.700 -0.341 0.000 0.738 256 E HN 0.437 nan 8.360 nan 0.000 0.459 257 Y N 0.359 120.731 120.300 0.120 0.000 2.708 257 Y HA 0.178 4.729 4.550 0.000 0.000 0.287 257 Y C 1.884 177.853 175.900 0.115 0.000 1.145 257 Y CA 0.196 58.405 58.100 0.182 0.000 1.249 257 Y CB 0.345 38.986 38.460 0.303 0.000 1.152 257 Y HN 0.135 nan 8.280 nan 0.000 0.532 258 S N -0.946 114.829 115.700 0.125 0.000 2.374 258 S HA -0.231 4.238 4.470 -0.002 0.000 0.227 258 S C 1.526 176.190 174.600 0.107 0.000 1.037 258 S CA 1.887 60.129 58.200 0.070 0.000 1.024 258 S CB -0.186 62.951 63.200 -0.106 0.000 0.861 258 S HN 0.392 nan 8.310 nan 0.000 0.456 259 D N 1.751 122.201 120.400 0.083 0.000 2.117 259 D HA -0.085 4.554 4.640 -0.002 0.000 0.197 259 D C 2.144 178.580 176.300 0.226 0.000 0.987 259 D CA 1.421 55.489 54.000 0.113 0.000 0.829 259 D CB -0.426 40.422 40.800 0.081 0.000 0.961 259 D HN 0.659 nan 8.370 nan 0.000 0.460 260 E N 0.460 120.830 120.200 0.283 0.000 2.051 260 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 260 E C 2.482 179.285 176.600 0.339 0.000 0.991 260 E CA 0.506 57.108 56.400 0.337 0.000 0.799 260 E CB -0.118 29.876 29.700 0.490 0.000 0.748 260 E HN 0.311 nan 8.360 nan 0.000 0.449 261 I N 0.466 121.231 120.570 0.324 0.000 2.163 261 I HA -0.276 3.893 4.170 -0.002 0.000 0.243 261 I C 2.218 178.499 176.117 0.274 0.000 1.085 261 I CA 1.109 62.550 61.300 0.235 0.000 1.347 261 I CB -0.227 37.839 38.000 0.109 0.000 1.044 261 I HN 0.009 nan 8.210 nan 0.000 0.408 262 F N 1.330 121.343 119.950 0.106 0.000 2.171 262 F HA -0.237 4.289 4.527 -0.002 0.000 0.300 262 F C 2.529 178.394 175.800 0.109 0.000 1.090 262 F CA 1.784 59.853 58.000 0.114 0.000 1.293 262 F CB -0.637 38.426 39.000 0.105 0.000 1.013 262 F HN 0.045 nan 8.300 nan 0.000 0.486 263 K N 0.596 121.173 120.400 0.295 0.000 2.025 263 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 263 K C 1.930 178.618 176.600 0.145 0.000 1.049 263 K CA 1.574 57.978 56.287 0.195 0.000 0.933 263 K CB -0.578 32.031 32.500 0.182 0.000 0.714 263 K HN 0.279 nan 8.250 nan 0.000 0.438 264 L N 0.892 122.213 121.223 0.165 0.000 2.083 264 L HA -0.136 4.203 4.340 -0.002 0.000 0.209 264 L C 2.482 179.395 176.870 0.071 0.000 1.083 264 L CA 1.010 55.929 54.840 0.131 0.000 0.752 264 L CB -0.378 41.793 42.059 0.186 0.000 0.899 264 L HN 0.235 nan 8.230 nan 0.000 0.433 265 L N -0.634 120.616 121.223 0.045 0.000 2.093 265 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 265 L C 2.048 178.904 176.870 -0.023 0.000 1.085 265 L CA 0.877 55.707 54.840 -0.017 0.000 0.755 265 L CB -0.535 41.474 42.059 -0.083 0.000 0.904 265 L HN 0.266 nan 8.230 nan 0.000 0.435 266 D N 0.094 120.500 120.400 0.010 0.000 2.264 266 D HA -0.103 4.536 4.640 -0.002 0.000 0.208 266 D C 1.965 178.273 176.300 0.012 0.000 0.966 266 D CA 1.251 55.260 54.000 0.013 0.000 0.864 266 D CB -0.074 40.758 40.800 0.054 0.000 0.933 266 D HN 0.333 nan 8.370 nan 0.000 0.499 267 G N -0.970 107.843 108.800 0.023 0.000 2.985 267 G HA2 0.307 4.266 3.960 -0.002 0.000 0.209 267 G HA3 0.307 4.266 3.960 -0.002 0.000 0.209 267 G C 1.120 176.017 174.900 -0.004 0.000 1.165 267 G CA 0.382 45.493 45.100 0.018 0.000 0.776 267 G HN 0.401 nan 8.290 nan 0.000 0.541 268 G N -1.449 107.331 108.800 -0.034 0.000 2.168 268 G HA2 0.171 4.130 3.960 -0.002 0.000 0.197 268 G HA3 0.171 4.130 3.960 -0.002 0.000 0.197 268 G C 0.529 175.341 174.900 -0.146 0.000 0.997 268 G CA 0.050 45.102 45.100 -0.081 0.000 0.658 268 G HN 1.223 nan 8.290 nan 0.000 0.513 269 A N 0.817 123.585 122.820 -0.087 0.000 2.483 269 A HA 0.539 4.858 4.320 -0.002 0.000 0.238 269 A C 0.445 177.909 177.584 -0.200 0.000 1.070 269 A CA 0.122 52.113 52.037 -0.076 0.000 0.770 269 A CB 0.106 19.122 19.000 0.026 0.000 1.008 269 A HN 0.459 nan 8.150 nan 0.000 0.497 270 H N 0.290 119.362 119.070 0.002 0.000 2.487 270 H HA 0.512 5.067 4.556 -0.002 0.000 0.333 270 H C -0.711 174.569 175.328 -0.081 0.000 1.114 270 H CA 0.098 56.139 56.048 -0.010 0.000 1.310 270 H CB 1.581 31.395 29.762 0.086 0.000 1.462 270 H HN 0.621 nan 8.280 nan 0.000 0.516 271 I N 3.157 123.629 120.570 -0.164 0.000 2.582 271 I HA 0.271 4.440 4.170 -0.002 0.000 0.292 271 I C -1.543 174.273 176.117 -0.502 0.000 1.066 271 I CA -0.742 60.401 61.300 -0.261 0.000 1.053 271 I CB 1.269 39.140 38.000 -0.215 0.000 1.241 271 I HN 0.392 nan 8.210 nan 0.000 0.421 272 Y N 6.224 126.323 120.300 -0.334 0.000 2.462 272 Y HA 0.608 5.156 4.550 -0.003 0.000 0.346 272 Y C -1.077 174.534 175.900 -0.482 0.000 0.976 272 Y CA -0.811 57.197 58.100 -0.155 0.000 1.044 272 Y CB 1.802 40.389 38.460 0.212 0.000 1.230 272 Y HN 0.288 nan 8.280 nan 0.000 0.455 273 F N 1.744 121.811 119.950 0.196 0.000 2.547 273 F HA 0.655 5.179 4.527 -0.005 0.000 0.316 273 F C -0.435 175.475 175.800 0.183 0.000 1.121 273 F CA -0.889 57.192 58.000 0.134 0.000 0.911 273 F CB 1.814 40.767 39.000 -0.079 0.000 1.179 273 F HN 0.546 nan 8.300 nan 0.000 0.443 274 C N 2.375 121.879 119.300 0.339 0.000 2.880 274 C HA 0.939 5.398 4.460 -0.002 0.000 0.320 274 C C -0.011 175.002 174.990 0.040 0.000 1.176 274 C CA 0.551 59.646 59.018 0.129 0.000 1.390 274 C CB 0.834 28.529 27.740 -0.075 0.000 1.846 274 C HN 1.325 nan 8.230 nan 0.000 0.478 275 G N 3.315 112.006 108.800 -0.183 0.000 2.270 275 G HA2 0.121 4.080 3.960 -0.002 0.000 0.268 275 G HA3 0.121 4.080 3.960 -0.002 0.000 0.268 275 G C -1.449 173.028 174.900 -0.706 0.000 1.312 275 G CA -0.682 44.210 45.100 -0.347 0.000 1.050 275 G HN 0.961 nan 8.290 nan 0.000 0.474 276 L N 1.764 122.747 121.223 -0.399 0.000 2.462 276 L HA 0.157 4.496 4.340 -0.002 0.000 0.272 276 L C 2.339 179.091 176.870 -0.197 0.000 1.166 276 L CA 0.387 55.045 54.840 -0.302 0.000 0.880 276 L CB 0.953 42.947 42.059 -0.109 0.000 1.142 276 L HN 0.914 nan 8.230 nan 0.000 0.473 277 K N 2.361 122.658 120.400 -0.171 0.000 2.218 277 K HA -0.167 4.152 4.320 -0.002 0.000 0.205 277 K C 1.560 178.121 176.600 -0.064 0.000 1.046 277 K CA 1.494 57.726 56.287 -0.090 0.000 0.933 277 K CB -0.419 32.056 32.500 -0.041 0.000 0.728 277 K HN 0.790 nan 8.250 nan 0.000 0.454 278 G N 2.401 111.166 108.800 -0.060 0.000 2.498 278 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.219 278 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.219 278 G C 1.561 176.414 174.900 -0.078 0.000 1.119 278 G CA 0.873 45.938 45.100 -0.058 0.000 0.766 278 G HN 0.588 nan 8.290 nan 0.000 0.552 279 M N -1.355 118.202 119.600 -0.070 0.000 2.419 279 M HA 0.213 4.692 4.480 -0.002 0.000 0.264 279 M C 2.214 178.472 176.300 -0.070 0.000 1.082 279 M CA 0.882 56.143 55.300 -0.064 0.000 1.119 279 M CB -0.350 32.246 32.600 -0.007 0.000 1.398 279 M HN -0.040 nan 8.290 nan 0.000 0.453 280 M N 1.249 120.803 119.600 -0.076 0.000 2.117 280 M HA 0.014 4.493 4.480 -0.002 0.000 0.262 280 M C -0.502 175.751 176.300 -0.078 0.000 1.065 280 M CA 1.461 56.703 55.300 -0.096 0.000 1.114 280 M CB -2.560 29.982 32.600 -0.097 0.000 1.361 280 M HN 0.132 nan 8.290 nan 0.000 0.408 281 P HA -0.068 nan 4.420 nan 0.000 0.216 281 P C 1.628 178.889 177.300 -0.064 0.000 1.153 281 P CA 1.844 64.913 63.100 -0.052 0.000 0.848 281 P CB -0.478 31.193 31.700 -0.049 0.000 0.787 282 G N -0.262 108.484 108.800 -0.089 0.000 2.418 282 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 282 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 282 G C 1.613 176.467 174.900 -0.076 0.000 1.158 282 G CA 0.462 45.506 45.100 -0.093 0.000 0.771 282 G HN 0.225 nan 8.290 nan 0.000 0.545 283 I N 0.151 120.677 120.570 -0.072 0.000 2.142 283 I HA -0.189 3.980 4.170 -0.002 0.000 0.240 283 I C 3.028 179.082 176.117 -0.106 0.000 1.078 283 I CA 1.037 62.298 61.300 -0.064 0.000 1.343 283 I CB -0.167 37.810 38.000 -0.038 0.000 1.046 283 I HN 0.138 nan 8.210 nan 0.000 0.405 284 Q N 0.378 120.128 119.800 -0.085 0.000 2.170 284 Q HA -0.218 4.121 4.340 -0.002 0.000 0.203 284 Q C 1.745 177.664 176.000 -0.135 0.000 0.976 284 Q CA 1.416 57.172 55.803 -0.079 0.000 0.858 284 Q CB -0.379 28.377 28.738 0.031 0.000 0.907 284 Q HN 0.547 nan 8.270 nan 0.000 0.433 285 D N -0.282 120.063 120.400 -0.092 0.000 2.144 285 D HA -0.080 4.559 4.640 -0.002 0.000 0.200 285 D C 1.772 178.000 176.300 -0.120 0.000 0.978 285 D CA 1.173 55.124 54.000 -0.083 0.000 0.833 285 D CB -0.073 40.695 40.800 -0.054 0.000 0.961 285 D HN 0.193 nan 8.370 nan 0.000 0.470 286 T N 1.297 115.774 114.554 -0.129 0.000 2.708 286 T HA -0.063 4.286 4.350 -0.002 0.000 0.266 286 T C 2.256 176.824 174.700 -0.219 0.000 1.037 286 T CA 0.566 62.585 62.100 -0.135 0.000 1.146 286 T CB -0.247 68.561 68.868 -0.099 0.000 0.865 286 T HN 0.105 nan 8.240 nan 0.000 0.435 287 L N 0.482 121.483 121.223 -0.370 0.000 2.083 287 L HA -0.085 4.254 4.340 -0.002 0.000 0.209 287 L C 2.731 179.251 176.870 -0.582 0.000 1.083 287 L CA 1.317 55.776 54.840 -0.636 0.000 0.752 287 L CB -0.441 40.784 42.059 -1.391 0.000 0.899 287 L HN 0.177 nan 8.230 nan 0.000 0.433 288 K N 0.404 120.516 120.400 -0.480 0.000 2.026 288 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 288 K C 2.163 178.732 176.600 -0.053 0.000 1.048 288 K CA 1.383 57.594 56.287 -0.126 0.000 0.929 288 K CB 0.067 32.563 32.500 -0.007 0.000 0.713 288 K HN 0.251 nan 8.250 nan 0.000 0.439 289 K N 0.218 120.563 120.400 -0.092 0.000 2.057 289 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 289 K C 2.040 178.585 176.600 -0.092 0.000 1.049 289 K CA 1.284 57.530 56.287 -0.069 0.000 0.931 289 K CB -0.126 32.334 32.500 -0.068 0.000 0.714 289 K HN -0.018 nan 8.250 nan 0.000 0.440 290 V N 1.588 121.414 119.914 -0.146 0.000 2.295 290 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 290 V C 2.435 178.381 176.094 -0.247 0.000 1.049 290 V CA 2.040 64.200 62.300 -0.234 0.000 1.024 290 V CB -0.698 30.915 31.823 -0.351 0.000 0.648 290 V HN 0.365 nan 8.190 nan 0.000 0.447 291 A N -0.431 122.329 122.820 -0.099 0.000 1.883 291 A HA -0.298 4.021 4.320 -0.002 0.000 0.217 291 A C 2.175 179.781 177.584 0.038 0.000 1.186 291 A CA 2.194 54.279 52.037 0.079 0.000 0.624 291 A CB -0.590 18.638 19.000 0.380 0.000 0.822 291 A HN 0.574 nan 8.150 nan 0.000 0.444 292 E N -0.581 119.637 120.200 0.030 0.000 2.118 292 E HA -0.171 4.178 4.350 -0.002 0.000 0.195 292 E C 2.296 178.888 176.600 -0.013 0.000 0.992 292 E CA 1.226 57.638 56.400 0.020 0.000 0.804 292 E CB -0.089 29.619 29.700 0.013 0.000 0.741 292 E HN 0.538 nan 8.360 nan 0.000 0.458 293 R N -0.258 120.212 120.500 -0.049 0.000 2.115 293 R HA -0.040 4.299 4.340 -0.002 0.000 0.230 293 R C 2.082 178.350 176.300 -0.053 0.000 1.111 293 R CA 1.135 57.201 56.100 -0.056 0.000 0.976 293 R CB -0.062 30.188 30.300 -0.083 0.000 0.870 293 R HN 0.081 nan 8.270 nan 0.000 0.445 294 R N -0.641 119.817 120.500 -0.070 0.000 2.275 294 R HA 0.055 4.394 4.340 -0.002 0.000 0.199 294 R C 0.927 177.225 176.300 -0.003 0.000 0.989 294 R CA 0.599 56.668 56.100 -0.051 0.000 1.016 294 R CB 0.402 30.647 30.300 -0.092 0.000 0.918 294 R HN 0.355 nan 8.270 nan 0.000 0.473 295 G N 1.544 110.348 108.800 0.008 0.000 2.149 295 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.235 295 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.235 295 G C -0.372 174.558 174.900 0.049 0.000 1.018 295 G CA -0.059 45.055 45.100 0.025 0.000 0.728 295 G HN 0.376 nan 8.290 nan 0.000 0.508 296 E N -0.318 119.929 120.200 0.078 0.000 2.249 296 E HA 0.621 4.970 4.350 -0.002 0.000 0.263 296 E C -0.206 176.475 176.600 0.135 0.000 0.950 296 E CA -0.515 55.957 56.400 0.120 0.000 0.827 296 E CB 1.666 31.488 29.700 0.203 0.000 1.220 296 E HN 0.179 nan 8.360 nan 0.000 0.411 297 S N 1.495 117.264 115.700 0.115 0.000 2.422 297 S HA 0.053 4.522 4.470 -0.002 0.000 0.298 297 S C 0.322 175.007 174.600 0.142 0.000 1.118 297 S CA -0.715 57.546 58.200 0.102 0.000 1.083 297 S CB 0.280 63.496 63.200 0.027 0.000 0.971 297 S HN 0.772 nan 8.310 nan 0.000 0.478 298 W N 5.162 126.476 121.300 0.024 0.000 2.363 298 W HA -0.150 4.514 4.660 0.006 0.000 0.296 298 W C 0.583 177.064 176.519 -0.064 0.000 1.212 298 W CA 1.359 58.711 57.345 0.012 0.000 1.260 298 W CB -0.159 29.317 29.460 0.028 0.000 1.131 298 W HN 0.731 nan 8.180 nan 0.000 0.530 299 D N 0.347 120.626 120.400 -0.202 0.000 2.123 299 D HA -0.263 4.376 4.640 -0.002 0.000 0.196 299 D C 2.004 178.079 176.300 -0.375 0.000 0.992 299 D CA 1.798 55.597 54.000 -0.335 0.000 0.833 299 D CB -0.643 40.070 40.800 -0.144 0.000 0.954 299 D HN 0.334 nan 8.370 nan 0.000 0.455 300 Q N 0.077 119.731 119.800 -0.242 0.000 2.123 300 Q HA -0.092 4.247 4.340 -0.002 0.000 0.199 300 Q C 2.041 177.860 176.000 -0.300 0.000 0.966 300 Q CA 1.047 56.719 55.803 -0.219 0.000 0.845 300 Q CB 0.148 28.816 28.738 -0.117 0.000 0.907 300 Q HN 0.069 nan 8.270 nan 0.000 0.439 301 K N -0.109 120.075 120.400 -0.359 0.000 2.026 301 K HA -0.167 4.151 4.320 -0.002 0.000 0.208 301 K C 1.860 178.067 176.600 -0.655 0.000 1.048 301 K CA 0.984 57.027 56.287 -0.407 0.000 0.929 301 K CB -0.164 32.148 32.500 -0.315 0.000 0.713 301 K HN 0.140 nan 8.250 nan 0.000 0.439 302 L N 0.655 121.227 121.223 -1.085 0.000 2.083 302 L HA -0.091 4.248 4.340 -0.002 0.000 0.209 302 L C 2.046 178.494 176.870 -0.702 0.000 1.083 302 L CA 2.028 56.172 54.840 -1.159 0.000 0.752 302 L CB -0.670 40.481 42.059 -1.513 0.000 0.899 302 L HN 0.214 nan 8.230 nan 0.000 0.433 303 A N -1.237 121.270 122.820 -0.521 0.000 1.933 303 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 303 A C 2.327 179.744 177.584 -0.279 0.000 1.175 303 A CA 1.754 53.583 52.037 -0.346 0.000 0.628 303 A CB -0.626 18.219 19.000 -0.258 0.000 0.814 303 A HN 0.656 nan 8.150 nan 0.000 0.444 304 Q N -0.462 119.171 119.800 -0.278 0.000 2.083 304 Q HA -0.063 4.276 4.340 -0.002 0.000 0.198 304 Q C 1.977 177.863 176.000 -0.189 0.000 0.969 304 Q CA 1.147 56.831 55.803 -0.197 0.000 0.838 304 Q CB -0.170 28.464 28.738 -0.173 0.000 0.900 304 Q HN 0.699 nan 8.270 nan 0.000 0.436 305 L N 0.423 121.495 121.223 -0.251 0.000 2.093 305 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 305 L C 2.448 179.237 176.870 -0.136 0.000 1.085 305 L CA 1.154 55.890 54.840 -0.174 0.000 0.755 305 L CB -0.302 41.654 42.059 -0.171 0.000 0.904 305 L HN 0.132 nan 8.230 nan 0.000 0.435 306 K N 0.379 120.652 120.400 -0.211 0.000 2.025 306 K HA -0.220 4.099 4.320 -0.002 0.000 0.207 306 K C 2.154 178.706 176.600 -0.081 0.000 1.049 306 K CA 1.315 57.521 56.287 -0.136 0.000 0.933 306 K CB -0.100 32.280 32.500 -0.199 0.000 0.714 306 K HN 0.113 nan 8.250 nan 0.000 0.438 307 K N 1.264 121.603 120.400 -0.101 0.000 2.103 307 K HA -0.109 4.210 4.320 -0.002 0.000 0.207 307 K C 1.316 177.893 176.600 -0.038 0.000 1.048 307 K CA 1.431 57.679 56.287 -0.065 0.000 0.930 307 K CB 0.095 32.548 32.500 -0.077 0.000 0.716 307 K HN 0.065 nan 8.250 nan 0.000 0.444 308 N N 1.071 119.741 118.700 -0.050 0.000 2.398 308 N HA -0.025 4.714 4.740 -0.002 0.000 0.188 308 N C -0.624 174.888 175.510 0.003 0.000 1.122 308 N CA 0.400 53.433 53.050 -0.028 0.000 0.866 308 N CB 0.606 39.061 38.487 -0.054 0.000 0.970 308 N HN 0.106 nan 8.380 nan 0.000 0.462 309 K N 0.164 120.570 120.400 0.010 0.000 3.117 309 K HA -0.198 4.121 4.320 -0.002 0.000 0.269 309 K C 0.212 176.831 176.600 0.032 0.000 1.098 309 K CA 0.465 56.788 56.287 0.060 0.000 0.785 309 K CB -2.133 30.457 32.500 0.150 0.000 1.242 309 K HN 0.491 nan 8.250 nan 0.000 0.491 310 Q N -1.184 118.552 119.800 -0.107 0.000 2.282 310 Q HA 0.106 4.445 4.340 -0.002 0.000 0.206 310 Q C 0.094 175.883 176.000 -0.352 0.000 0.878 310 Q CA -0.083 55.592 55.803 -0.213 0.000 0.944 310 Q CB 0.568 29.184 28.738 -0.203 0.000 1.100 310 Q HN 0.413 nan 8.270 nan 0.000 0.509 311 W N 2.022 122.964 121.300 -0.595 0.000 2.329 311 W HA 0.270 4.928 4.660 -0.004 0.000 0.312 311 W C -1.353 174.878 176.519 -0.479 0.000 1.054 311 W CA -0.223 56.892 57.345 -0.383 0.000 1.245 311 W CB 0.810 30.182 29.460 -0.147 0.000 1.255 311 W HN 0.115 nan 8.180 nan 0.000 0.436 312 H N 4.973 123.942 119.070 -0.168 0.000 2.658 312 H HA 0.459 5.013 4.556 -0.002 0.000 0.337 312 H C -0.820 174.534 175.328 0.043 0.000 1.009 312 H CA -0.614 55.430 56.048 -0.007 0.000 1.231 312 H CB 1.992 31.762 29.762 0.013 0.000 1.508 312 H HN 0.036 nan 8.280 nan 0.000 0.517 313 V N 2.862 122.888 119.914 0.188 0.000 2.638 313 V HA 0.234 4.353 4.120 -0.002 0.000 0.306 313 V C -0.146 176.066 176.094 0.197 0.000 1.052 313 V CA -0.695 61.718 62.300 0.188 0.000 0.885 313 V CB 2.608 34.489 31.823 0.097 0.000 0.999 313 V HN 0.752 nan 8.190 nan 0.000 0.424 314 E N 3.303 123.620 120.200 0.195 0.000 2.621 314 E HA 0.589 4.938 4.350 -0.002 0.000 0.263 314 E C -1.203 175.491 176.600 0.157 0.000 1.033 314 E CA -0.324 56.182 56.400 0.177 0.000 0.778 314 E CB 1.608 31.412 29.700 0.172 0.000 1.426 314 E HN 0.668 nan 8.360 nan 0.000 0.394 315 V N 1.154 121.131 119.914 0.104 0.000 2.914 315 V HA 0.869 4.988 4.120 -0.002 0.000 0.314 315 V C -0.912 175.185 176.094 0.004 0.000 1.084 315 V CA -0.671 61.581 62.300 -0.080 0.000 0.963 315 V CB 0.963 32.731 31.823 -0.090 0.000 1.025 315 V HN 0.550 nan 8.190 nan 0.000 0.432 316 Y N 0.000 120.313 120.300 0.022 0.000 2.660 316 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 316 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 316 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758