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 1pn4_1_A DATA FIRST_RESID 5 DATA SEQUENCE PVWRFDDRDV ILYNIALGAT TKQLKYVYEN DSDFQVIPTF GHLITFNSGK DATA SEQUENCE SQNSFAKLLR NFNPMLLLHG EHYLKVHSWP PPTEGEIKTT FEPIATTPKG DATA SEQUENCE TNVVIVHGSK SVDNKSGELI YSNEATYFIR NCQADNKVYA DRPAFATNQF DATA SEQUENCE LAPKRAPDYQ VDVPVSEDLA ALYRLSGDRN PLQIDPNFAK GAKFPKPILH DATA SEQUENCE GMCTYGLSAK ALIDKFGMFN EIKARFTGIV FPGETLRVLA WKESDDTIVF DATA SEQUENCE QTHVVDRGTI AINNAAIKLV GD 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.400 177.300 0.166 0.000 1.155 5 P CA 0.000 63.192 63.100 0.153 0.000 0.800 5 P CB 0.000 31.813 31.700 0.189 0.000 0.726 6 V N 1.192 121.202 119.914 0.160 0.000 2.394 6 V HA 0.468 4.588 4.120 0.000 0.000 0.282 6 V C -0.539 175.725 176.094 0.284 0.000 1.031 6 V CA -0.311 62.102 62.300 0.189 0.000 0.881 6 V CB 2.100 33.998 31.823 0.125 0.000 0.982 6 V HN 0.395 nan 8.190 nan 0.000 0.451 7 W N 6.664 128.034 121.300 0.116 0.000 2.314 7 W HA 0.586 5.246 4.660 0.000 0.000 0.310 7 W C -0.096 176.569 176.519 0.243 0.000 1.075 7 W CA -1.567 55.870 57.345 0.153 0.000 1.253 7 W CB 0.791 30.325 29.460 0.123 0.000 1.238 7 W HN 0.459 nan 8.180 nan 0.000 0.440 8 R N 6.640 127.272 120.500 0.221 0.000 2.294 8 R HA 0.578 4.918 4.340 0.000 0.000 0.319 8 R C -1.038 175.198 176.300 -0.105 0.000 0.984 8 R CA -0.586 55.476 56.100 -0.063 0.000 0.861 8 R CB 0.992 31.287 30.300 -0.009 0.000 1.104 8 R HN 0.393 nan 8.270 nan 0.000 0.451 9 F N -0.308 119.407 119.950 -0.393 0.000 2.645 9 F HA 0.653 5.180 4.527 0.000 0.000 0.310 9 F C -1.116 174.598 175.800 -0.143 0.000 1.102 9 F CA -1.273 56.545 58.000 -0.303 0.000 0.952 9 F CB 1.627 40.219 39.000 -0.679 0.000 1.326 9 F HN 0.480 nan 8.300 nan 0.000 0.456 10 D N -0.315 120.141 120.400 0.094 0.000 2.895 10 D HA 0.208 4.848 4.640 0.000 0.000 0.320 10 D C 0.009 176.416 176.300 0.178 0.000 1.249 10 D CA 0.021 54.049 54.000 0.047 0.000 0.997 10 D CB 0.178 40.956 40.800 -0.037 0.000 1.430 10 D HN 0.577 nan 8.370 nan 0.000 0.558 11 D N -0.785 119.702 120.400 0.145 0.000 2.218 11 D HA -0.181 4.459 4.640 0.000 0.000 0.204 11 D C 1.784 178.202 176.300 0.197 0.000 0.976 11 D CA 0.880 55.020 54.000 0.233 0.000 0.853 11 D CB 0.091 40.925 40.800 0.056 0.000 0.939 11 D HN 0.265 nan 8.370 nan 0.000 0.481 12 R N 0.544 121.126 120.500 0.137 0.000 2.083 12 R HA -0.163 4.177 4.340 0.000 0.000 0.237 12 R C 1.303 177.718 176.300 0.192 0.000 1.137 12 R CA 1.911 58.094 56.100 0.138 0.000 0.951 12 R CB -0.222 30.143 30.300 0.108 0.000 0.851 12 R HN 0.293 nan 8.270 nan 0.000 0.434 13 D N -0.151 120.397 120.400 0.248 0.000 2.097 13 D HA -0.139 4.501 4.640 0.000 0.000 0.195 13 D C 2.008 178.518 176.300 0.351 0.000 0.989 13 D CA 1.193 55.408 54.000 0.359 0.000 0.827 13 D CB -0.247 40.867 40.800 0.523 0.000 0.966 13 D HN 0.087 nan 8.370 nan 0.000 0.456 14 V N 1.686 121.689 119.914 0.149 0.000 2.252 14 V HA -0.257 3.863 4.120 0.000 0.000 0.249 14 V C 2.590 178.749 176.094 0.109 0.000 1.056 14 V CA 1.422 63.632 62.300 -0.149 0.000 1.022 14 V CB -0.399 31.332 31.823 -0.154 0.000 0.641 14 V HN 0.168 nan 8.190 nan 0.000 0.445 15 I N -0.769 119.936 120.570 0.225 0.000 2.252 15 I HA -0.205 3.965 4.170 0.000 0.000 0.245 15 I C 2.338 178.562 176.117 0.180 0.000 1.102 15 I CA 1.162 62.601 61.300 0.231 0.000 1.385 15 I CB -0.356 37.784 38.000 0.234 0.000 1.064 15 I HN 0.324 nan 8.210 nan 0.000 0.414 16 L N 0.113 121.447 121.223 0.184 0.000 2.083 16 L HA -0.260 4.080 4.340 0.000 0.000 0.209 16 L C 2.418 179.391 176.870 0.172 0.000 1.083 16 L CA 1.928 56.860 54.840 0.155 0.000 0.752 16 L CB -0.926 41.223 42.059 0.149 0.000 0.899 16 L HN 0.231 nan 8.230 nan 0.000 0.433 17 Y N 0.464 120.829 120.300 0.108 0.000 2.133 17 Y HA -0.205 4.345 4.550 0.000 0.000 0.287 17 Y C 2.444 178.397 175.900 0.088 0.000 1.134 17 Y CA 1.998 60.171 58.100 0.122 0.000 1.133 17 Y CB -0.380 38.246 38.460 0.276 0.000 0.987 17 Y HN 0.314 nan 8.280 nan 0.000 0.502 18 N N 0.682 119.435 118.700 0.088 0.000 2.104 18 N HA -0.222 4.518 4.740 0.000 0.000 0.190 18 N C 1.982 177.444 175.510 -0.080 0.000 1.024 18 N CA 2.010 55.011 53.050 -0.082 0.000 0.853 18 N CB -0.528 37.938 38.487 -0.034 0.000 1.008 18 N HN 0.462 nan 8.380 nan 0.000 0.424 19 I N 0.922 121.499 120.570 0.012 0.000 2.202 19 I HA -0.223 3.947 4.170 0.000 0.000 0.242 19 I C 2.245 178.361 176.117 -0.002 0.000 1.091 19 I CA 0.925 62.240 61.300 0.024 0.000 1.368 19 I CB -0.312 37.723 38.000 0.058 0.000 1.058 19 I HN 0.067 nan 8.210 nan 0.000 0.410 20 A N 0.821 123.638 122.820 -0.005 0.000 1.948 20 A HA -0.168 4.152 4.320 0.000 0.000 0.220 20 A C 2.096 179.664 177.584 -0.028 0.000 1.177 20 A CA 1.442 53.489 52.037 0.017 0.000 0.636 20 A CB -0.843 18.206 19.000 0.082 0.000 0.815 20 A HN 0.471 nan 8.150 nan 0.000 0.449 21 L N -1.393 119.754 121.223 -0.127 0.000 2.612 21 L HA 0.239 4.579 4.340 0.000 0.000 0.230 21 L C 1.476 178.290 176.870 -0.093 0.000 1.140 21 L CA 0.476 55.231 54.840 -0.141 0.000 0.896 21 L CB -0.387 41.523 42.059 -0.248 0.000 1.065 21 L HN 0.597 nan 8.230 nan 0.000 0.447 22 G N -0.069 108.697 108.800 -0.057 0.000 2.148 22 G HA2 -0.199 3.761 3.960 0.000 0.000 0.203 22 G HA3 -0.199 3.761 3.960 0.000 0.000 0.203 22 G C 0.350 175.249 174.900 -0.001 0.000 0.993 22 G CA -0.171 44.917 45.100 -0.020 0.000 0.661 22 G HN 0.450 nan 8.290 nan 0.000 0.518 23 A N 0.676 123.487 122.820 -0.015 0.000 2.488 23 A HA 0.695 5.015 4.320 0.000 0.000 0.249 23 A C 0.962 178.601 177.584 0.092 0.000 1.083 23 A CA 1.429 53.504 52.037 0.064 0.000 0.768 23 A CB 0.216 19.258 19.000 0.069 0.000 1.017 23 A HN 1.814 nan 8.150 nan 0.000 0.496 24 T N -1.565 113.058 114.554 0.114 0.000 2.905 24 T HA 0.516 4.866 4.350 0.000 0.000 0.283 24 T C 1.179 175.936 174.700 0.095 0.000 1.031 24 T CA 0.208 62.359 62.100 0.085 0.000 1.002 24 T CB 0.826 69.731 68.868 0.061 0.000 1.200 24 T HN 0.978 nan 8.240 nan 0.000 0.560 25 T N -1.818 112.775 114.554 0.064 0.000 3.072 25 T HA 0.036 4.386 4.350 0.000 0.000 0.266 25 T C 1.462 176.188 174.700 0.043 0.000 1.127 25 T CA 0.543 62.672 62.100 0.050 0.000 1.107 25 T CB -0.534 68.344 68.868 0.016 0.000 0.910 25 T HN 0.672 nan 8.240 nan 0.000 0.513 26 K N 0.857 121.284 120.400 0.044 0.000 2.360 26 K HA 0.010 4.330 4.320 0.000 0.000 0.201 26 K C 0.983 177.608 176.600 0.042 0.000 1.046 26 K CA 0.852 57.160 56.287 0.036 0.000 0.945 26 K CB -0.003 32.518 32.500 0.035 0.000 0.750 26 K HN 0.505 nan 8.250 nan 0.000 0.464 27 Q N 0.739 120.582 119.800 0.071 0.000 2.849 27 Q HA 0.204 4.544 4.340 0.000 0.000 0.289 27 Q C 0.348 176.395 176.000 0.079 0.000 1.012 27 Q CA -0.173 55.664 55.803 0.057 0.000 0.899 27 Q CB 0.852 29.668 28.738 0.131 0.000 1.235 27 Q HN 0.160 nan 8.270 nan 0.000 0.457 28 L N 0.743 122.009 121.223 0.072 0.000 2.261 28 L HA -0.243 4.097 4.340 0.000 0.000 0.216 28 L C 2.189 179.160 176.870 0.168 0.000 1.114 28 L CA 1.405 56.331 54.840 0.143 0.000 0.777 28 L CB -0.378 41.774 42.059 0.155 0.000 0.910 28 L HN 0.472 nan 8.230 nan 0.000 0.440 29 K N -1.024 119.392 120.400 0.026 0.000 2.362 29 K HA -0.181 4.139 4.320 0.000 0.000 0.200 29 K C 1.339 177.969 176.600 0.049 0.000 1.046 29 K CA 1.365 57.636 56.287 -0.027 0.000 0.952 29 K CB -0.219 32.130 32.500 -0.252 0.000 0.753 29 K HN 0.214 nan 8.250 nan 0.000 0.466 30 Y N 0.549 120.940 120.300 0.151 0.000 2.481 30 Y HA 0.097 4.647 4.550 0.000 0.000 0.258 30 Y C 1.852 177.900 175.900 0.248 0.000 1.103 30 Y CA -0.204 57.965 58.100 0.115 0.000 1.287 30 Y CB 0.955 39.450 38.460 0.058 0.000 1.108 30 Y HN 0.074 nan 8.280 nan 0.000 0.529 31 V N -4.243 115.918 119.914 0.412 0.000 3.432 31 V HA 0.325 4.445 4.120 0.000 0.000 0.298 31 V C -0.865 175.408 176.094 0.298 0.000 1.464 31 V CA -0.195 62.297 62.300 0.319 0.000 1.046 31 V CB -0.098 31.852 31.823 0.211 0.000 0.887 31 V HN 0.045 nan 8.190 nan 0.000 0.441 32 Y N 2.973 123.335 120.300 0.102 0.000 2.327 32 Y HA 0.488 5.038 4.550 0.000 0.000 0.325 32 Y C 1.216 176.861 175.900 -0.425 0.000 0.999 32 Y CA -1.728 56.313 58.100 -0.097 0.000 1.195 32 Y CB 1.846 40.280 38.460 -0.043 0.000 1.132 32 Y HN 0.361 nan 8.280 nan 0.000 0.455 33 E N 2.196 121.854 120.200 -0.903 0.000 2.333 33 E HA -0.181 4.169 4.350 0.000 0.000 0.198 33 E C -0.353 175.608 176.600 -1.065 0.000 1.007 33 E CA 1.280 56.734 56.400 -1.576 0.000 0.845 33 E CB 0.070 29.221 29.700 -0.916 0.000 0.766 33 E HN 0.581 nan 8.360 nan 0.000 0.507 34 N N 1.282 119.251 118.700 -1.218 0.000 2.280 34 N HA 0.023 4.763 4.740 0.000 0.000 0.192 34 N C -0.486 174.638 175.510 -0.643 0.000 1.109 34 N CA 0.061 52.589 53.050 -0.870 0.000 0.855 34 N CB 0.073 38.085 38.487 -0.791 0.000 0.974 34 N HN 0.245 nan 8.380 nan 0.000 0.482 35 D N 0.034 120.081 120.400 -0.588 0.000 2.424 35 D HA 0.013 4.653 4.640 0.000 0.000 0.244 35 D C 1.403 177.667 176.300 -0.060 0.000 1.134 35 D CA 0.016 53.923 54.000 -0.155 0.000 0.881 35 D CB 0.967 41.785 40.800 0.030 0.000 1.191 35 D HN 0.068 nan 8.370 nan 0.000 0.445 36 S N 2.421 118.105 115.700 -0.027 0.000 2.420 36 S HA -0.251 4.219 4.470 0.000 0.000 0.237 36 S C 1.220 175.823 174.600 0.005 0.000 1.023 36 S CA 1.269 59.461 58.200 -0.013 0.000 0.991 36 S CB -0.001 63.194 63.200 -0.009 0.000 0.792 36 S HN 0.589 nan 8.310 nan 0.000 0.488 37 D N -0.311 120.098 120.400 0.015 0.000 2.538 37 D HA 0.296 4.936 4.640 0.000 0.000 0.231 37 D C -0.363 175.941 176.300 0.007 0.000 1.229 37 D CA -0.946 53.051 54.000 -0.005 0.000 0.828 37 D CB -0.370 40.407 40.800 -0.038 0.000 1.035 37 D HN 0.325 nan 8.370 nan 0.000 0.495 38 F N 2.824 122.716 119.950 -0.097 0.000 2.629 38 F HA 0.153 4.680 4.527 0.000 0.000 0.377 38 F C 0.246 176.002 175.800 -0.072 0.000 1.101 38 F CA 0.578 58.526 58.000 -0.087 0.000 1.301 38 F CB 0.259 39.192 39.000 -0.112 0.000 1.062 38 F HN 0.138 nan 8.300 nan 0.000 0.583 39 Q N 4.133 123.453 119.800 -0.801 0.000 2.647 39 Q HA 0.579 4.919 4.340 0.000 0.000 0.283 39 Q C -2.390 173.309 176.000 -0.502 0.000 0.943 39 Q CA -1.221 54.238 55.803 -0.572 0.000 0.813 39 Q CB 1.631 30.229 28.738 -0.233 0.000 1.477 39 Q HN 0.597 nan 8.270 nan 0.000 0.393 40 V N 2.478 122.140 119.914 -0.420 0.000 2.513 40 V HA 0.499 4.619 4.120 0.000 0.000 0.299 40 V C -0.344 175.657 176.094 -0.154 0.000 1.035 40 V CA -0.987 61.106 62.300 -0.345 0.000 0.889 40 V CB 1.551 32.992 31.823 -0.637 0.000 0.988 40 V HN 0.807 nan 8.190 nan 0.000 0.440 41 I N 9.563 130.091 120.570 -0.071 0.000 2.662 41 I HA 0.152 4.322 4.170 0.000 0.000 0.285 41 I C -0.978 175.208 176.117 0.114 0.000 1.161 41 I CA -0.886 60.414 61.300 -0.000 0.000 1.415 41 I CB 1.133 39.123 38.000 -0.016 0.000 1.385 41 I HN 0.599 nan 8.210 nan 0.000 0.552 42 P HA -0.133 nan 4.420 nan 0.000 0.226 42 P C 1.223 178.649 177.300 0.211 0.000 1.153 42 P CA 1.086 64.230 63.100 0.072 0.000 0.777 42 P CB -0.241 31.452 31.700 -0.011 0.000 0.794 43 T N -3.842 110.917 114.554 0.343 0.000 2.977 43 T HA -0.157 4.193 4.350 0.000 0.000 0.271 43 T C 1.494 176.430 174.700 0.393 0.000 1.105 43 T CA 0.170 62.558 62.100 0.479 0.000 1.116 43 T CB -1.452 67.809 68.868 0.655 0.000 0.878 43 T HN -0.067 nan 8.240 nan 0.000 0.509 44 F N 3.033 122.941 119.950 -0.070 0.000 2.225 44 F HA -0.031 4.496 4.527 0.000 0.000 0.302 44 F C 2.238 177.733 175.800 -0.508 0.000 1.068 44 F CA 1.046 58.659 58.000 -0.645 0.000 1.327 44 F CB -0.768 37.917 39.000 -0.525 0.000 1.043 44 F HN 0.277 nan 8.300 nan 0.000 0.506 45 G N -0.674 107.797 108.800 -0.548 0.000 2.509 45 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 45 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 45 G C 1.618 176.075 174.900 -0.738 0.000 1.124 45 G CA 0.818 45.054 45.100 -1.438 0.000 0.776 45 G HN 0.664 nan 8.290 nan 0.000 0.547 46 H N 0.354 119.183 119.070 -0.402 0.000 2.491 46 H HA 0.100 4.656 4.556 0.000 0.000 0.290 46 H C 2.047 177.166 175.328 -0.349 0.000 1.050 46 H CA 0.511 56.413 56.048 -0.244 0.000 1.309 46 H CB -0.416 29.205 29.762 -0.236 0.000 1.392 46 H HN 0.324 nan 8.280 nan 0.000 0.554 47 L N 1.376 121.824 121.223 -1.291 0.000 2.549 47 L HA -0.114 4.226 4.340 0.000 0.000 0.229 47 L C 2.432 178.585 176.870 -1.195 0.000 1.158 47 L CA 0.551 54.578 54.840 -1.355 0.000 0.842 47 L CB -0.468 40.665 42.059 -1.543 0.000 0.952 47 L HN 0.286 nan 8.230 nan 0.000 0.452 48 I N -3.279 116.746 120.570 -0.908 0.000 2.399 48 I HA -0.244 3.926 4.170 0.000 0.000 0.254 48 I C 2.174 178.129 176.117 -0.270 0.000 1.146 48 I CA 1.617 62.626 61.300 -0.486 0.000 1.412 48 I CB -1.456 36.442 38.000 -0.170 0.000 1.076 48 I HN -0.014 nan 8.210 nan 0.000 0.432 49 T N 0.901 115.242 114.554 -0.354 0.000 2.778 49 T HA -0.128 4.222 4.350 0.000 0.000 0.269 49 T C 1.206 175.504 174.700 -0.671 0.000 1.050 49 T CA 2.195 64.027 62.100 -0.446 0.000 1.137 49 T CB -0.445 68.009 68.868 -0.690 0.000 0.860 49 T HN 0.464 nan 8.240 nan 0.000 0.468 50 F N -0.025 119.798 119.950 -0.213 0.000 2.752 50 F HA 0.371 4.898 4.527 0.000 0.000 0.310 50 F C 1.496 177.148 175.800 -0.247 0.000 1.097 50 F CA -0.377 57.503 58.000 -0.201 0.000 1.238 50 F CB 0.222 39.092 39.000 -0.216 0.000 1.061 50 F HN 0.003 nan 8.300 nan 0.000 0.591 51 N N -0.764 117.770 118.700 -0.277 0.000 2.282 51 N HA 0.112 4.852 4.740 0.000 0.000 0.240 51 N C 0.587 176.022 175.510 -0.125 0.000 1.182 51 N CA 0.250 53.112 53.050 -0.313 0.000 0.874 51 N CB 0.608 38.590 38.487 -0.841 0.000 1.126 51 N HN -0.056 nan 8.380 nan 0.000 0.516 52 S N -0.215 115.468 115.700 -0.027 0.000 2.557 52 S HA 0.357 4.827 4.470 0.000 0.000 0.223 52 S C 1.172 175.841 174.600 0.115 0.000 0.969 52 S CA 0.058 58.334 58.200 0.128 0.000 0.927 52 S CB 0.604 63.986 63.200 0.303 0.000 0.806 52 S HN 0.608 nan 8.310 nan 0.000 0.489 53 G N 2.763 111.595 108.800 0.054 0.000 2.645 53 G HA2 -0.337 3.623 3.960 0.000 0.000 0.239 53 G HA3 -0.337 3.623 3.960 0.000 0.000 0.239 53 G C 0.573 175.470 174.900 -0.005 0.000 1.331 53 G CA 0.240 45.362 45.100 0.036 0.000 0.890 53 G HN 0.299 nan 8.290 nan 0.000 0.572 54 K N 0.072 120.466 120.400 -0.009 0.000 2.127 54 K HA -0.189 4.131 4.320 0.000 0.000 0.208 54 K C 2.860 179.403 176.600 -0.095 0.000 1.047 54 K CA 2.838 59.099 56.287 -0.044 0.000 0.927 54 K CB -0.480 32.005 32.500 -0.025 0.000 0.716 54 K HN 1.025 nan 8.250 nan 0.000 0.450 55 S N 0.940 116.596 115.700 -0.072 0.000 2.465 55 S HA -0.227 4.243 4.470 0.000 0.000 0.241 55 S C 1.926 176.244 174.600 -0.471 0.000 1.000 55 S CA 1.326 59.457 58.200 -0.115 0.000 0.964 55 S CB -0.452 62.798 63.200 0.082 0.000 0.763 55 S HN 0.642 nan 8.310 nan 0.000 0.512 56 Q N 1.201 120.648 119.800 -0.588 0.000 2.436 56 Q HA 0.011 4.351 4.340 0.000 0.000 0.209 56 Q C 0.813 176.611 176.000 -0.338 0.000 0.965 56 Q CA 0.981 56.236 55.803 -0.914 0.000 0.910 56 Q CB -0.491 27.984 28.738 -0.438 0.000 0.980 56 Q HN 0.535 nan 8.270 nan 0.000 0.491 57 N N 1.187 119.720 118.700 -0.278 0.000 2.270 57 N HA -0.005 4.735 4.740 0.000 0.000 0.198 57 N C 1.188 176.353 175.510 -0.575 0.000 1.117 57 N CA 0.761 53.584 53.050 -0.379 0.000 0.845 57 N CB 0.585 38.901 38.487 -0.285 0.000 0.980 57 N HN 0.399 nan 8.380 nan 0.000 0.486 58 S N 0.743 116.238 115.700 -0.342 0.000 2.469 58 S HA -0.152 4.318 4.470 0.000 0.000 0.238 58 S C 1.833 176.227 174.600 -0.343 0.000 0.998 58 S CA 0.354 58.403 58.200 -0.251 0.000 0.957 58 S CB -0.900 62.274 63.200 -0.043 0.000 0.764 58 S HN 0.465 nan 8.310 nan 0.000 0.514 59 F N 2.221 121.821 119.950 -0.583 0.000 2.202 59 F HA 0.229 4.756 4.527 0.000 0.000 0.301 59 F C 2.250 177.815 175.800 -0.391 0.000 1.082 59 F CA 0.292 57.906 58.000 -0.644 0.000 1.313 59 F CB -1.053 37.412 39.000 -0.891 0.000 1.024 59 F HN 0.263 nan 8.300 nan 0.000 0.495 60 A N 0.904 123.058 122.820 -1.110 0.000 2.172 60 A HA -0.097 4.223 4.320 0.000 0.000 0.216 60 A C 2.139 179.510 177.584 -0.355 0.000 1.154 60 A CA 1.083 52.640 52.037 -0.800 0.000 0.701 60 A CB -0.791 17.697 19.000 -0.853 0.000 0.789 60 A HN 0.534 nan 8.150 nan 0.000 0.465 61 K N -0.233 119.999 120.400 -0.280 0.000 2.211 61 K HA -0.045 4.275 4.320 0.000 0.000 0.204 61 K C 1.107 177.648 176.600 -0.099 0.000 1.047 61 K CA 1.147 57.343 56.287 -0.152 0.000 0.935 61 K CB -0.279 32.144 32.500 -0.128 0.000 0.728 61 K HN 0.506 nan 8.250 nan 0.000 0.452 62 L N 0.866 122.027 121.223 -0.103 0.000 2.592 62 L HA 0.152 4.492 4.340 0.000 0.000 0.227 62 L C 0.311 177.170 176.870 -0.018 0.000 1.127 62 L CA -0.120 54.701 54.840 -0.031 0.000 0.884 62 L CB -0.009 42.049 42.059 -0.002 0.000 1.065 62 L HN 0.057 nan 8.230 nan 0.000 0.457 63 L N 0.547 121.733 121.223 -0.061 0.000 2.309 63 L HA 0.438 4.778 4.340 0.000 0.000 0.282 63 L C -0.017 176.864 176.870 0.018 0.000 1.036 63 L CA -0.461 54.359 54.840 -0.033 0.000 0.806 63 L CB 1.454 43.441 42.059 -0.120 0.000 1.220 63 L HN 0.064 nan 8.230 nan 0.000 0.429 64 R N 2.940 123.464 120.500 0.040 0.000 2.346 64 R HA 0.321 4.661 4.340 0.000 0.000 0.311 64 R C -0.253 176.096 176.300 0.081 0.000 0.983 64 R CA -0.774 55.356 56.100 0.051 0.000 0.880 64 R CB 0.986 31.305 30.300 0.031 0.000 1.100 64 R HN 0.639 nan 8.270 nan 0.000 0.453 65 N N 1.705 120.455 118.700 0.083 0.000 2.740 65 N HA -0.233 4.507 4.740 0.000 0.000 0.248 65 N C -0.928 174.665 175.510 0.138 0.000 1.062 65 N CA 0.713 53.810 53.050 0.078 0.000 0.704 65 N CB -0.794 37.720 38.487 0.046 0.000 0.968 65 N HN 0.424 nan 8.380 nan 0.000 0.547 66 F N 2.088 122.035 119.950 -0.004 0.000 2.471 66 F HA 0.325 4.852 4.527 0.000 0.000 0.365 66 F C 0.417 176.221 175.800 0.007 0.000 1.095 66 F CA -1.120 56.884 58.000 0.008 0.000 1.174 66 F CB 0.398 39.401 39.000 0.003 0.000 1.105 66 F HN -0.007 nan 8.300 nan 0.000 0.535 67 N N 8.875 127.338 118.700 -0.394 0.000 2.518 67 N HA 0.347 5.087 4.740 0.000 0.000 0.254 67 N C -2.115 172.975 175.510 -0.701 0.000 0.979 67 N CA -2.470 50.283 53.050 -0.494 0.000 0.930 67 N CB 1.829 40.192 38.487 -0.207 0.000 1.152 67 N HN 0.257 nan 8.380 nan 0.000 0.505 68 P HA -0.141 nan 4.420 nan 0.000 0.222 68 P C 1.556 178.838 177.300 -0.031 0.000 1.147 68 P CA 0.825 63.611 63.100 -0.523 0.000 0.790 68 P CB 0.361 31.888 31.700 -0.288 0.000 0.780 69 M N -0.665 118.921 119.600 -0.023 0.000 2.202 69 M HA -0.107 4.373 4.480 0.000 0.000 0.262 69 M C 1.361 177.680 176.300 0.032 0.000 1.063 69 M CA 1.657 56.948 55.300 -0.014 0.000 1.097 69 M CB -0.347 32.004 32.600 -0.414 0.000 1.382 69 M HN -0.119 nan 8.290 nan 0.000 0.413 70 L N 0.301 121.533 121.223 0.014 0.000 2.653 70 L HA 0.254 4.594 4.340 0.000 0.000 0.231 70 L C 0.319 177.307 176.870 0.197 0.000 1.153 70 L CA -0.440 54.448 54.840 0.081 0.000 0.933 70 L CB -0.106 41.977 42.059 0.039 0.000 1.175 70 L HN 0.310 nan 8.230 nan 0.000 0.473 71 L N 1.168 122.532 121.223 0.235 0.000 2.334 71 L HA 0.476 4.816 4.340 0.000 0.000 0.277 71 L C -0.844 176.192 176.870 0.277 0.000 1.075 71 L CA -0.218 54.800 54.840 0.296 0.000 0.804 71 L CB 1.178 43.427 42.059 0.317 0.000 1.174 71 L HN -0.010 nan 8.230 nan 0.000 0.438 72 L N 4.157 125.577 121.223 0.328 0.000 2.381 72 L HA 0.395 4.735 4.340 0.000 0.000 0.268 72 L C -0.615 176.497 176.870 0.402 0.000 0.997 72 L CA -0.799 54.229 54.840 0.313 0.000 0.818 72 L CB 1.950 44.199 42.059 0.318 0.000 1.310 72 L HN 0.618 nan 8.230 nan 0.000 0.416 73 H N 0.840 120.048 119.070 0.229 0.000 2.955 73 H HA 0.095 4.651 4.556 0.000 0.000 0.290 73 H C 0.702 176.269 175.328 0.399 0.000 1.047 73 H CA 0.238 56.474 56.048 0.313 0.000 1.484 73 H CB 1.352 31.147 29.762 0.056 0.000 1.501 73 H HN 0.802 nan 8.280 nan 0.000 0.521 74 G N 3.723 112.925 108.800 0.669 0.000 2.570 74 G HA2 0.025 3.985 3.960 0.000 0.000 0.209 74 G HA3 0.025 3.985 3.960 0.000 0.000 0.209 74 G C -0.181 174.945 174.900 0.377 0.000 1.168 74 G CA 0.014 45.398 45.100 0.474 0.000 0.831 74 G HN 0.602 nan 8.290 nan 0.000 0.564 75 E N -1.383 119.004 120.200 0.313 0.000 2.429 75 E HA 0.543 4.893 4.350 0.000 0.000 0.276 75 E C -1.896 174.803 176.600 0.166 0.000 0.953 75 E CA -0.752 55.680 56.400 0.054 0.000 0.787 75 E CB 2.431 32.145 29.700 0.022 0.000 1.307 75 E HN 0.210 nan 8.360 nan 0.000 0.458 76 H N 0.019 119.060 119.070 -0.049 0.000 2.865 76 H HA 0.390 4.946 4.556 0.000 0.000 0.362 76 H C -2.071 173.405 175.328 0.246 0.000 1.114 76 H CA -0.576 55.512 56.048 0.066 0.000 1.208 76 H CB 1.247 30.885 29.762 -0.206 0.000 1.727 76 H HN 0.511 nan 8.280 nan 0.000 0.534 77 Y N 5.175 125.376 120.300 -0.165 0.000 2.425 77 Y HA 0.569 5.119 4.550 0.000 0.000 0.344 77 Y C -2.191 173.778 175.900 0.114 0.000 0.969 77 Y CA -1.146 57.012 58.100 0.097 0.000 1.052 77 Y CB 1.213 39.723 38.460 0.085 0.000 1.215 77 Y HN 0.649 nan 8.280 nan 0.000 0.451 78 L N 6.279 127.189 121.223 -0.521 0.000 2.470 78 L HA 0.587 4.927 4.340 0.000 0.000 0.268 78 L C -1.926 174.638 176.870 -0.510 0.000 0.964 78 L CA -0.603 54.055 54.840 -0.303 0.000 0.839 78 L CB 1.969 44.136 42.059 0.181 0.000 1.276 78 L HN 0.715 nan 8.230 nan 0.000 0.403 79 K N 3.803 123.985 120.400 -0.365 0.000 2.345 79 K HA 0.767 5.087 4.320 0.000 0.000 0.255 79 K C -1.699 174.902 176.600 0.002 0.000 0.934 79 K CA -0.727 55.408 56.287 -0.253 0.000 0.801 79 K CB 1.972 34.262 32.500 -0.350 0.000 1.137 79 K HN 0.505 nan 8.250 nan 0.000 0.424 80 V N 5.754 125.704 119.914 0.060 0.000 2.333 80 V HA 0.174 4.294 4.120 0.000 0.000 0.274 80 V C 0.724 176.842 176.094 0.040 0.000 1.028 80 V CA -0.532 61.890 62.300 0.203 0.000 0.851 80 V CB 0.872 32.940 31.823 0.409 0.000 1.000 80 V HN 0.893 nan 8.190 nan 0.000 0.456 81 H N 1.871 120.994 119.070 0.088 0.000 2.525 81 H HA 0.130 4.686 4.556 0.000 0.000 0.275 81 H C 0.997 176.365 175.328 0.068 0.000 0.984 81 H CA 0.611 56.699 56.048 0.067 0.000 1.264 81 H CB 0.971 30.752 29.762 0.033 0.000 1.432 81 H HN 0.561 nan 8.280 nan 0.000 0.549 82 S N 0.637 116.421 115.700 0.140 0.000 2.707 82 S HA 0.181 4.651 4.470 0.000 0.000 0.312 82 S C -1.302 173.341 174.600 0.072 0.000 1.116 82 S CA -0.732 57.516 58.200 0.080 0.000 1.078 82 S CB 0.772 63.963 63.200 -0.015 0.000 0.997 82 S HN 0.342 nan 8.310 nan 0.000 0.477 83 W N 6.935 128.216 121.300 -0.032 0.000 2.573 83 W HA 0.514 5.174 4.660 0.000 0.000 0.326 83 W C -2.338 174.164 176.519 -0.029 0.000 1.049 83 W CA -1.889 55.437 57.345 -0.032 0.000 1.220 83 W CB 1.549 30.994 29.460 -0.025 0.000 1.373 83 W HN 0.559 nan 8.180 nan 0.000 0.507 84 P HA 0.315 nan 4.420 nan 0.000 0.276 84 P C -2.622 174.180 177.300 -0.830 0.000 1.244 84 P CA -1.126 61.088 63.100 -1.477 0.000 0.801 84 P CB 0.328 31.466 31.700 -0.936 0.000 1.006 85 P HA 0.143 nan 4.420 nan 0.000 0.268 85 P C -2.343 174.801 177.300 -0.260 0.000 1.205 85 P CA -1.034 61.825 63.100 -0.402 0.000 0.771 85 P CB -0.845 30.743 31.700 -0.187 0.000 0.858 86 P HA 0.044 nan 4.420 nan 0.000 0.271 86 P C 0.843 178.198 177.300 0.092 0.000 1.218 86 P CA 0.101 63.202 63.100 0.001 0.000 0.780 86 P CB 0.285 32.044 31.700 0.097 0.000 0.901 87 T N -1.668 112.901 114.554 0.025 0.000 3.037 87 T HA 0.104 4.454 4.350 0.000 0.000 0.251 87 T C 0.445 175.261 174.700 0.193 0.000 1.079 87 T CA 0.062 62.175 62.100 0.021 0.000 1.067 87 T CB -0.091 68.725 68.868 -0.085 0.000 0.948 87 T HN 0.641 nan 8.240 nan 0.000 0.496 88 E N -0.571 119.673 120.200 0.073 0.000 2.390 88 E HA 0.639 4.989 4.350 0.000 0.000 0.277 88 E C -0.175 176.091 176.600 -0.556 0.000 0.939 88 E CA -1.054 55.183 56.400 -0.271 0.000 0.769 88 E CB 1.659 31.252 29.700 -0.178 0.000 1.251 88 E HN 0.268 nan 8.360 nan 0.000 0.450 89 G N 1.242 109.396 108.800 -1.076 0.000 2.291 89 G HA2 0.121 4.081 3.960 0.000 0.000 0.249 89 G HA3 0.121 4.081 3.960 0.000 0.000 0.249 89 G C -1.580 172.759 174.900 -0.935 0.000 1.340 89 G CA -0.742 43.893 45.100 -0.776 0.000 1.017 89 G HN 0.562 nan 8.290 nan 0.000 0.470 90 E N -0.450 119.510 120.200 -0.400 0.000 2.263 90 E HA 0.604 4.954 4.350 0.000 0.000 0.268 90 E C -1.072 175.562 176.600 0.057 0.000 0.884 90 E CA -0.491 55.814 56.400 -0.159 0.000 0.766 90 E CB 2.440 32.079 29.700 -0.101 0.000 1.196 90 E HN 0.440 nan 8.360 nan 0.000 0.416 91 I N 2.808 123.507 120.570 0.215 0.000 2.436 91 I HA 0.291 4.461 4.170 0.000 0.000 0.289 91 I C -0.418 175.832 176.117 0.221 0.000 1.010 91 I CA -0.696 60.753 61.300 0.249 0.000 1.098 91 I CB 1.743 39.970 38.000 0.378 0.000 1.266 91 I HN 0.199 nan 8.210 nan 0.000 0.434 92 K N 4.645 125.126 120.400 0.134 0.000 2.211 92 K HA 0.518 4.838 4.320 0.000 0.000 0.275 92 K C -0.904 175.728 176.600 0.053 0.000 1.024 92 K CA -0.257 56.090 56.287 0.099 0.000 0.887 92 K CB 1.201 33.737 32.500 0.061 0.000 1.084 92 K HN 0.533 nan 8.250 nan 0.000 0.463 93 T N 2.373 116.942 114.554 0.026 0.000 2.823 93 T HA 0.286 4.636 4.350 0.000 0.000 0.279 93 T C -0.754 173.819 174.700 -0.211 0.000 0.998 93 T CA -0.459 61.548 62.100 -0.156 0.000 0.994 93 T CB 1.674 70.372 68.868 -0.283 0.000 0.960 93 T HN 0.464 nan 8.240 nan 0.000 0.448 94 T N 3.240 117.601 114.554 -0.321 0.000 2.807 94 T HA 0.640 4.990 4.350 0.000 0.000 0.279 94 T C -0.880 173.576 174.700 -0.406 0.000 0.993 94 T CA -0.371 61.606 62.100 -0.204 0.000 0.970 94 T CB 0.295 69.110 68.868 -0.089 0.000 0.950 94 T HN 0.313 nan 8.240 nan 0.000 0.441 95 F N 1.995 121.930 119.950 -0.025 0.000 2.507 95 F HA 0.644 5.171 4.527 0.000 0.000 0.327 95 F C 0.641 176.425 175.800 -0.026 0.000 1.068 95 F CA -0.954 56.995 58.000 -0.086 0.000 0.965 95 F CB 1.548 40.508 39.000 -0.067 0.000 1.192 95 F HN 0.537 nan 8.300 nan 0.000 0.476 96 E N 2.232 122.514 120.200 0.136 0.000 2.372 96 E HA 0.443 4.793 4.350 0.000 0.000 0.279 96 E C -3.325 173.389 176.600 0.190 0.000 0.946 96 E CA -2.335 54.142 56.400 0.129 0.000 0.769 96 E CB 2.856 32.592 29.700 0.059 0.000 1.230 96 E HN 0.160 nan 8.360 nan 0.000 0.442 97 P HA 0.211 nan 4.420 nan 0.000 0.275 97 P C -0.072 177.300 177.300 0.119 0.000 1.228 97 P CA -0.199 62.957 63.100 0.092 0.000 0.786 97 P CB 1.485 33.012 31.700 -0.289 0.000 0.927 98 I N 0.580 121.266 120.570 0.195 0.000 3.673 98 I HA 0.302 4.472 4.170 0.000 0.000 0.281 98 I C 0.759 177.033 176.117 0.260 0.000 1.182 98 I CA 0.422 61.841 61.300 0.198 0.000 1.391 98 I CB 0.433 38.499 38.000 0.110 0.000 1.383 98 I HN 0.395 nan 8.210 nan 0.000 0.456 99 A N 0.269 123.235 122.820 0.244 0.000 2.594 99 A HA 0.625 4.945 4.320 0.000 0.000 0.296 99 A C -0.735 176.950 177.584 0.169 0.000 1.061 99 A CA -0.362 51.789 52.037 0.191 0.000 0.689 99 A CB 0.926 19.970 19.000 0.073 0.000 1.280 99 A HN 0.081 nan 8.150 nan 0.000 0.406 100 T N -0.624 114.014 114.554 0.141 0.000 2.824 100 T HA 0.792 5.142 4.350 0.000 0.000 0.282 100 T C -0.639 174.077 174.700 0.026 0.000 0.993 100 T CA -0.558 61.593 62.100 0.086 0.000 0.967 100 T CB 1.547 70.485 68.868 0.116 0.000 0.960 100 T HN 0.814 nan 8.240 nan 0.000 0.441 101 T N 4.165 118.725 114.554 0.009 0.000 2.965 101 T HA 0.477 4.827 4.350 0.000 0.000 0.306 101 T C -2.961 171.724 174.700 -0.024 0.000 0.991 101 T CA -1.179 60.916 62.100 -0.008 0.000 1.001 101 T CB 1.429 70.295 68.868 -0.003 0.000 0.984 101 T HN 0.391 nan 8.240 nan 0.000 0.446 102 P HA 0.131 nan 4.420 nan 0.000 0.262 102 P C -0.473 176.806 177.300 -0.035 0.000 1.182 102 P CA -0.231 62.847 63.100 -0.036 0.000 0.761 102 P CB 0.412 32.100 31.700 -0.021 0.000 0.795 103 K N 3.533 123.896 120.400 -0.061 0.000 2.592 103 K HA 0.445 4.765 4.320 0.000 0.000 0.212 103 K C 0.986 177.578 176.600 -0.013 0.000 1.013 103 K CA -0.143 56.130 56.287 -0.024 0.000 1.034 103 K CB 0.987 33.486 32.500 -0.001 0.000 1.292 103 K HN 0.764 nan 8.250 nan 0.000 0.521 104 G N 2.200 111.002 108.800 0.003 0.000 2.591 104 G HA2 -0.425 3.535 3.960 0.000 0.000 0.298 104 G HA3 -0.425 3.535 3.960 0.000 0.000 0.298 104 G C 0.756 175.652 174.900 -0.007 0.000 1.195 104 G CA 0.834 45.940 45.100 0.009 0.000 0.989 104 G HN 0.478 nan 8.290 nan 0.000 0.551 105 T N -0.257 114.296 114.554 -0.001 0.000 3.169 105 T HA 0.294 4.644 4.350 0.000 0.000 0.250 105 T C 0.764 175.444 174.700 -0.033 0.000 1.111 105 T CA 0.935 63.030 62.100 -0.007 0.000 1.010 105 T CB -0.304 68.569 68.868 0.008 0.000 0.984 105 T HN 0.613 nan 8.240 nan 0.000 0.537 106 N N 0.605 119.255 118.700 -0.084 0.000 2.483 106 N HA 0.610 5.350 4.740 0.000 0.000 0.285 106 N C -1.278 174.092 175.510 -0.233 0.000 1.210 106 N CA -0.588 52.327 53.050 -0.226 0.000 0.931 106 N CB 2.222 40.403 38.487 -0.511 0.000 1.220 106 N HN 0.000 nan 8.380 nan 0.000 0.542 107 V N 0.924 120.661 119.914 -0.295 0.000 2.789 107 V HA 0.335 4.455 4.120 0.000 0.000 0.311 107 V C -0.439 175.505 176.094 -0.250 0.000 1.073 107 V CA -0.788 61.394 62.300 -0.197 0.000 0.921 107 V CB 2.335 34.111 31.823 -0.079 0.000 1.009 107 V HN 0.326 nan 8.190 nan 0.000 0.426 108 V N 5.761 125.592 119.914 -0.138 0.000 2.357 108 V HA 0.539 4.659 4.120 0.000 0.000 0.284 108 V C -0.302 175.794 176.094 0.003 0.000 1.018 108 V CA -0.372 61.904 62.300 -0.039 0.000 0.841 108 V CB 1.521 33.361 31.823 0.028 0.000 0.991 108 V HN 0.724 nan 8.190 nan 0.000 0.437 109 I N 5.400 125.980 120.570 0.017 0.000 2.474 109 I HA 0.664 4.834 4.170 0.000 0.000 0.294 109 I C -1.001 175.097 176.117 -0.032 0.000 1.005 109 I CA -0.593 60.719 61.300 0.019 0.000 1.113 109 I CB 2.010 40.031 38.000 0.034 0.000 1.289 109 I HN 0.350 nan 8.210 nan 0.000 0.436 110 V N 7.031 126.951 119.914 0.010 0.000 2.409 110 V HA 0.372 4.492 4.120 0.000 0.000 0.291 110 V C -0.489 175.653 176.094 0.080 0.000 1.020 110 V CA -0.494 61.800 62.300 -0.011 0.000 0.848 110 V CB 1.269 33.102 31.823 0.016 0.000 0.990 110 V HN 0.659 nan 8.190 nan 0.000 0.430 111 H N 3.132 122.139 119.070 -0.105 0.000 2.587 111 H HA 0.630 5.186 4.556 0.000 0.000 0.325 111 H C 0.044 175.400 175.328 0.046 0.000 1.012 111 H CA -0.431 55.619 56.048 0.004 0.000 1.213 111 H CB 1.728 31.500 29.762 0.017 0.000 1.431 111 H HN 0.830 nan 8.280 nan 0.000 0.492 112 G N 2.165 110.957 108.800 -0.013 0.000 2.410 112 G HA2 0.463 4.423 3.960 0.000 0.000 0.330 112 G HA3 0.463 4.423 3.960 0.000 0.000 0.330 112 G C -1.035 173.779 174.900 -0.143 0.000 1.142 112 G CA -0.444 44.628 45.100 -0.047 0.000 0.902 112 G HN 0.605 nan 8.290 nan 0.000 0.491 113 S N 0.157 115.781 115.700 -0.126 0.000 2.570 113 S HA 0.736 5.206 4.470 0.000 0.000 0.270 113 S C -1.360 173.146 174.600 -0.156 0.000 1.149 113 S CA -1.096 56.943 58.200 -0.267 0.000 0.837 113 S CB 2.478 65.384 63.200 -0.490 0.000 1.124 113 S HN 0.533 nan 8.310 nan 0.000 0.465 114 K N 1.274 121.550 120.400 -0.206 0.000 2.443 114 K HA 0.626 4.946 4.320 0.000 0.000 0.252 114 K C -1.278 175.252 176.600 -0.117 0.000 0.933 114 K CA -0.728 55.493 56.287 -0.110 0.000 0.792 114 K CB 2.208 34.653 32.500 -0.092 0.000 1.185 114 K HN 0.645 nan 8.250 nan 0.000 0.425 115 S N 1.532 117.219 115.700 -0.022 0.000 2.640 115 S HA 0.345 4.815 4.470 0.000 0.000 0.320 115 S C -0.136 174.485 174.600 0.035 0.000 1.097 115 S CA -0.847 57.374 58.200 0.035 0.000 1.092 115 S CB 1.165 64.465 63.200 0.167 0.000 0.988 115 S HN 0.449 nan 8.310 nan 0.000 0.470 116 V N 0.127 120.051 119.914 0.018 0.000 2.850 116 V HA 0.589 4.709 4.120 0.000 0.000 0.315 116 V C -0.029 176.082 176.094 0.028 0.000 1.064 116 V CA -1.028 61.273 62.300 0.001 0.000 0.979 116 V CB 1.536 33.349 31.823 -0.017 0.000 1.039 116 V HN 0.704 nan 8.190 nan 0.000 0.452 117 D N 2.293 122.697 120.400 0.006 0.000 2.450 117 D HA -0.014 4.626 4.640 0.000 0.000 0.247 117 D C 0.716 177.021 176.300 0.009 0.000 1.162 117 D CA 0.550 54.557 54.000 0.011 0.000 0.879 117 D CB 0.944 41.736 40.800 -0.014 0.000 1.163 117 D HN 0.830 nan 8.370 nan 0.000 0.472 118 N N 3.204 121.913 118.700 0.016 0.000 2.457 118 N HA -0.087 4.653 4.740 0.000 0.000 0.180 118 N C 1.142 176.650 175.510 -0.003 0.000 1.050 118 N CA 0.746 53.805 53.050 0.015 0.000 0.906 118 N CB 0.291 38.795 38.487 0.027 0.000 0.968 118 N HN 0.256 nan 8.380 nan 0.000 0.445 119 K N -0.590 119.800 120.400 -0.016 0.000 2.067 119 K HA 0.102 4.422 4.320 0.000 0.000 0.203 119 K C 1.809 178.398 176.600 -0.018 0.000 1.048 119 K CA 1.266 57.540 56.287 -0.022 0.000 0.954 119 K CB -0.189 32.289 32.500 -0.037 0.000 0.737 119 K HN 0.317 nan 8.250 nan 0.000 0.444 120 S N -1.649 114.041 115.700 -0.018 0.000 2.539 120 S HA 0.224 4.694 4.470 0.000 0.000 0.226 120 S C 1.436 176.028 174.600 -0.014 0.000 1.054 120 S CA 0.668 58.858 58.200 -0.017 0.000 0.910 120 S CB 0.829 64.017 63.200 -0.020 0.000 0.818 120 S HN 0.358 nan 8.310 nan 0.000 0.490 121 G N 1.193 109.986 108.800 -0.013 0.000 2.176 121 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 121 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 121 G C -0.196 174.691 174.900 -0.022 0.000 0.986 121 G CA 0.162 45.253 45.100 -0.014 0.000 0.643 121 G HN 0.670 nan 8.290 nan 0.000 0.522 122 E N 0.471 120.657 120.200 -0.024 0.000 2.376 122 E HA 0.348 4.698 4.350 0.000 0.000 0.266 122 E C 0.290 176.863 176.600 -0.045 0.000 1.009 122 E CA -0.754 55.627 56.400 -0.030 0.000 0.902 122 E CB 0.386 30.070 29.700 -0.027 0.000 0.972 122 E HN 0.300 nan 8.360 nan 0.000 0.439 123 L N 6.683 127.869 121.223 -0.062 0.000 2.418 123 L HA -0.001 4.340 4.340 0.000 0.000 0.274 123 L C 0.363 177.189 176.870 -0.074 0.000 1.135 123 L CA 0.434 55.212 54.840 -0.103 0.000 0.870 123 L CB 0.431 42.367 42.059 -0.204 0.000 1.154 123 L HN 0.659 nan 8.230 nan 0.000 0.462 124 I N 4.472 124.987 120.570 -0.092 0.000 3.132 124 I HA 0.130 4.300 4.170 0.000 0.000 0.255 124 I C -0.118 175.862 176.117 -0.228 0.000 1.118 124 I CA 0.412 61.577 61.300 -0.225 0.000 1.463 124 I CB -0.642 37.122 38.000 -0.394 0.000 1.356 124 I HN 0.394 nan 8.210 nan 0.000 0.463 125 Y N 0.058 120.454 120.300 0.161 0.000 2.524 125 Y HA 0.590 5.140 4.550 0.000 0.000 0.344 125 Y C 0.205 176.221 175.900 0.193 0.000 1.012 125 Y CA -0.983 57.235 58.100 0.198 0.000 1.068 125 Y CB 1.685 40.212 38.460 0.112 0.000 1.249 125 Y HN -0.215 nan 8.280 nan 0.000 0.468 126 S N 1.901 117.852 115.700 0.418 0.000 2.532 126 S HA 0.511 4.981 4.470 0.000 0.000 0.299 126 S C -1.116 173.593 174.600 0.181 0.000 1.105 126 S CA -0.854 57.516 58.200 0.283 0.000 1.018 126 S CB 0.598 64.076 63.200 0.462 0.000 1.021 126 S HN 0.638 nan 8.310 nan 0.000 0.483 127 N N 2.204 120.979 118.700 0.125 0.000 2.240 127 N HA 0.386 5.126 4.740 0.000 0.000 0.302 127 N C -1.465 174.089 175.510 0.074 0.000 1.106 127 N CA -0.567 52.540 53.050 0.094 0.000 0.778 127 N CB 2.092 40.660 38.487 0.136 0.000 1.431 127 N HN 0.586 nan 8.380 nan 0.000 0.479 128 E N 0.891 121.099 120.200 0.012 0.000 2.373 128 E HA 0.391 4.741 4.350 0.000 0.000 0.251 128 E C -1.150 175.269 176.600 -0.302 0.000 0.923 128 E CA -0.594 55.781 56.400 -0.041 0.000 0.798 128 E CB 1.799 31.555 29.700 0.094 0.000 1.303 128 E HN 0.566 nan 8.360 nan 0.000 0.412 129 A N 2.599 125.259 122.820 -0.267 0.000 2.301 129 A HA 0.498 4.818 4.320 0.000 0.000 0.298 129 A C -0.013 177.312 177.584 -0.432 0.000 1.185 129 A CA -0.273 51.596 52.037 -0.281 0.000 0.830 129 A CB 0.751 19.624 19.000 -0.211 0.000 1.112 129 A HN 0.411 nan 8.150 nan 0.000 0.508 130 T N 3.242 117.624 114.554 -0.288 0.000 2.772 130 T HA 0.508 4.858 4.350 0.000 0.000 0.288 130 T C -1.129 173.430 174.700 -0.236 0.000 0.994 130 T CA 0.188 62.142 62.100 -0.243 0.000 0.951 130 T CB -0.008 68.853 68.868 -0.011 0.000 0.933 130 T HN 0.399 nan 8.240 nan 0.000 0.447 131 Y N 1.956 122.288 120.300 0.054 0.000 2.342 131 Y HA 0.593 5.143 4.550 0.000 0.000 0.334 131 Y C -0.277 175.718 175.900 0.159 0.000 1.067 131 Y CA -1.946 56.194 58.100 0.067 0.000 1.128 131 Y CB 0.785 39.155 38.460 -0.150 0.000 1.200 131 Y HN 0.605 nan 8.280 nan 0.000 0.464 132 F N 4.603 124.710 119.950 0.262 0.000 2.388 132 F HA 0.660 5.187 4.527 0.000 0.000 0.358 132 F C -1.015 174.904 175.800 0.199 0.000 1.122 132 F CA -1.075 57.039 58.000 0.190 0.000 1.056 132 F CB 0.324 39.429 39.000 0.175 0.000 1.155 132 F HN 0.326 nan 8.300 nan 0.000 0.461 133 I N 6.141 126.707 120.570 -0.007 0.000 2.436 133 I HA 0.429 4.599 4.170 0.000 0.000 0.289 133 I C -0.491 175.627 176.117 0.001 0.000 1.010 133 I CA -1.011 60.362 61.300 0.122 0.000 1.098 133 I CB 1.780 39.885 38.000 0.175 0.000 1.266 133 I HN 0.454 nan 8.210 nan 0.000 0.434 134 R N 4.478 125.053 120.500 0.126 0.000 2.459 134 R HA 0.361 4.701 4.340 0.000 0.000 0.281 134 R C 0.150 176.484 176.300 0.056 0.000 1.050 134 R CA -0.364 55.788 56.100 0.088 0.000 1.055 134 R CB 0.170 30.550 30.300 0.135 0.000 1.045 134 R HN 0.561 nan 8.270 nan 0.000 0.495 135 N N -0.270 118.447 118.700 0.028 0.000 2.738 135 N HA -0.211 4.529 4.740 0.000 0.000 0.249 135 N C -1.211 174.321 175.510 0.037 0.000 1.047 135 N CA 0.828 53.892 53.050 0.022 0.000 0.707 135 N CB -1.024 37.471 38.487 0.013 0.000 0.937 135 N HN 0.475 nan 8.380 nan 0.000 0.545 136 C N 0.162 119.482 119.300 0.032 0.000 2.889 136 C HA 0.639 5.099 4.460 0.000 0.000 0.307 136 C C -0.685 174.317 174.990 0.020 0.000 1.251 136 C CA -0.364 58.688 59.018 0.058 0.000 1.593 136 C CB 1.855 29.659 27.740 0.106 0.000 2.104 136 C HN 0.425 nan 8.230 nan 0.000 0.476 137 Q N 1.548 121.365 119.800 0.030 0.000 2.413 137 Q HA 0.897 5.237 4.340 0.000 0.000 0.276 137 Q C -0.779 175.230 176.000 0.015 0.000 1.099 137 Q CA -0.223 55.587 55.803 0.013 0.000 0.814 137 Q CB 2.050 30.796 28.738 0.014 0.000 1.379 137 Q HN 1.111 nan 8.270 nan 0.000 0.436 138 A N 0.600 123.425 122.820 0.009 0.000 2.601 138 A HA 0.595 4.915 4.320 0.000 0.000 0.291 138 A C -1.592 176.003 177.584 0.017 0.000 1.075 138 A CA -0.899 51.150 52.037 0.019 0.000 0.671 138 A CB 1.049 20.064 19.000 0.026 0.000 1.277 138 A HN 0.618 nan 8.150 nan 0.000 0.417 139 D N 1.093 121.510 120.400 0.029 0.000 2.414 139 D HA 0.099 4.739 4.640 0.000 0.000 0.242 139 D C 0.093 176.392 176.300 -0.001 0.000 1.129 139 D CA 0.506 54.515 54.000 0.015 0.000 0.885 139 D CB 0.436 41.250 40.800 0.024 0.000 1.198 139 D HN 0.551 nan 8.370 nan 0.000 0.437 140 N N 2.167 120.855 118.700 -0.021 0.000 2.402 140 N HA 0.038 4.778 4.740 0.000 0.000 0.259 140 N C -0.757 174.705 175.510 -0.080 0.000 1.167 140 N CA 0.018 53.045 53.050 -0.038 0.000 0.949 140 N CB 0.144 38.610 38.487 -0.034 0.000 1.212 140 N HN 0.136 nan 8.380 nan 0.000 0.493 141 K N 1.846 122.175 120.400 -0.119 0.000 2.502 141 K HA 0.417 4.737 4.320 0.000 0.000 0.257 141 K C -1.393 175.031 176.600 -0.292 0.000 0.938 141 K CA -0.832 55.289 56.287 -0.277 0.000 0.819 141 K CB 2.553 34.749 32.500 -0.507 0.000 1.333 141 K HN 0.048 nan 8.250 nan 0.000 0.434 142 V N 3.157 122.877 119.914 -0.323 0.000 2.448 142 V HA 0.263 4.383 4.120 0.000 0.000 0.295 142 V C -0.566 175.347 176.094 -0.302 0.000 1.025 142 V CA -0.410 61.762 62.300 -0.213 0.000 0.859 142 V CB 1.079 32.843 31.823 -0.097 0.000 0.988 142 V HN 0.787 nan 8.190 nan 0.000 0.431 143 Y N 2.640 122.950 120.300 0.017 0.000 2.559 143 Y HA 0.674 5.224 4.550 0.000 0.000 0.279 143 Y C 1.052 176.965 175.900 0.022 0.000 1.117 143 Y CA 0.624 58.738 58.100 0.024 0.000 1.263 143 Y CB 0.494 38.977 38.460 0.038 0.000 1.230 143 Y HN 0.664 nan 8.280 nan 0.000 0.528 144 A N -0.774 122.151 122.820 0.175 0.000 2.532 144 A HA 0.565 4.885 4.320 0.000 0.000 0.290 144 A C -1.426 176.194 177.584 0.059 0.000 1.143 144 A CA -0.797 51.303 52.037 0.105 0.000 0.728 144 A CB 0.917 19.979 19.000 0.104 0.000 1.317 144 A HN -0.026 nan 8.150 nan 0.000 0.414 145 D N 0.249 120.672 120.400 0.039 0.000 2.348 145 D HA 0.597 5.237 4.640 0.000 0.000 0.249 145 D C -0.184 176.121 176.300 0.008 0.000 1.110 145 D CA 0.122 54.132 54.000 0.016 0.000 0.967 145 D CB 0.836 41.643 40.800 0.012 0.000 1.139 145 D HN 0.476 nan 8.370 nan 0.000 0.466 146 R N 0.495 120.985 120.500 -0.017 0.000 2.744 146 R HA 0.487 4.827 4.340 0.000 0.000 0.279 146 R C -2.315 173.947 176.300 -0.063 0.000 0.977 146 R CA -1.540 54.529 56.100 -0.051 0.000 0.906 146 R CB 1.366 31.614 30.300 -0.086 0.000 1.197 146 R HN 0.268 nan 8.270 nan 0.000 0.463 147 P HA 0.081 nan 4.420 nan 0.000 0.272 147 P C 0.090 177.346 177.300 -0.073 0.000 1.223 147 P CA -0.221 62.849 63.100 -0.050 0.000 0.784 147 P CB 0.848 32.539 31.700 -0.015 0.000 0.923 148 A N 1.767 124.580 122.820 -0.012 0.000 1.940 148 A HA -0.219 4.101 4.320 0.000 0.000 0.219 148 A C 1.907 179.460 177.584 -0.051 0.000 1.176 148 A CA 1.237 53.248 52.037 -0.045 0.000 0.631 148 A CB -1.501 17.480 19.000 -0.031 0.000 0.814 148 A HN 0.575 nan 8.150 nan 0.000 0.446 149 F N 0.855 120.759 119.950 -0.076 0.000 2.161 149 F HA -0.123 4.404 4.527 0.000 0.000 0.300 149 F C 2.445 178.238 175.800 -0.013 0.000 1.089 149 F CA 1.103 59.139 58.000 0.060 0.000 1.282 149 F CB -0.225 38.928 39.000 0.255 0.000 1.010 149 F HN 0.248 nan 8.300 nan 0.000 0.485 150 A N -1.118 121.642 122.820 -0.100 0.000 2.066 150 A HA -0.078 4.242 4.320 0.000 0.000 0.218 150 A C 1.937 179.449 177.584 -0.120 0.000 1.157 150 A CA 1.729 53.597 52.037 -0.281 0.000 0.670 150 A CB -1.132 17.404 19.000 -0.774 0.000 0.804 150 A HN 0.440 nan 8.150 nan 0.000 0.453 151 T N -3.300 111.160 114.554 -0.156 0.000 3.044 151 T HA 0.136 4.486 4.350 0.000 0.000 0.260 151 T C 0.474 175.028 174.700 -0.244 0.000 1.019 151 T CA -0.368 61.639 62.100 -0.155 0.000 0.921 151 T CB -0.363 68.425 68.868 -0.132 0.000 1.053 151 T HN 0.210 nan 8.240 nan 0.000 0.533 152 N N 2.239 120.695 118.700 -0.406 0.000 2.483 152 N HA 0.046 4.786 4.740 0.000 0.000 0.264 152 N C 0.787 175.906 175.510 -0.652 0.000 1.197 152 N CA 0.056 52.645 53.050 -0.769 0.000 0.927 152 N CB 1.073 38.584 38.487 -1.625 0.000 1.065 152 N HN 0.192 nan 8.380 nan 0.000 0.461 153 Q N 2.678 122.185 119.800 -0.488 0.000 2.425 153 Q HA 0.073 4.413 4.340 0.000 0.000 0.204 153 Q C -0.214 175.681 176.000 -0.175 0.000 0.933 153 Q CA -0.081 55.565 55.803 -0.261 0.000 0.939 153 Q CB -0.177 28.445 28.738 -0.193 0.000 1.044 153 Q HN 0.623 nan 8.270 nan 0.000 0.513 154 F N 0.530 120.346 119.950 -0.224 0.000 2.783 154 F HA -0.253 4.274 4.527 0.000 0.000 0.222 154 F C 0.025 175.684 175.800 -0.234 0.000 1.028 154 F CA 0.076 57.933 58.000 -0.239 0.000 0.862 154 F CB -1.981 36.854 39.000 -0.275 0.000 0.744 154 F HN 0.039 nan 8.300 nan 0.000 0.850 155 L N 1.102 122.266 121.223 -0.099 0.000 2.462 155 L HA 0.303 4.643 4.340 0.000 0.000 0.272 155 L C 1.148 177.868 176.870 -0.250 0.000 1.166 155 L CA -0.151 54.592 54.840 -0.162 0.000 0.880 155 L CB 0.358 42.323 42.059 -0.156 0.000 1.142 155 L HN 0.482 nan 8.230 nan 0.000 0.473 156 A N 6.948 129.533 122.820 -0.392 0.000 2.511 156 A HA 0.360 4.680 4.320 0.000 0.000 0.242 156 A C -1.860 175.323 177.584 -0.668 0.000 1.069 156 A CA -0.945 50.606 52.037 -0.810 0.000 0.763 156 A CB -0.530 17.728 19.000 -1.237 0.000 1.001 156 A HN 0.536 nan 8.150 nan 0.000 0.498 157 P HA 0.168 nan 4.420 nan 0.000 0.272 157 P C -0.714 176.395 177.300 -0.317 0.000 1.240 157 P CA -0.299 62.566 63.100 -0.390 0.000 0.791 157 P CB 0.504 32.042 31.700 -0.270 0.000 0.978 158 K N 2.224 122.538 120.400 -0.142 0.000 2.333 158 K HA 0.196 4.516 4.320 0.000 0.000 0.241 158 K C 0.649 177.257 176.600 0.014 0.000 1.193 158 K CA 0.056 56.308 56.287 -0.060 0.000 1.142 158 K CB -0.321 32.151 32.500 -0.047 0.000 1.731 158 K HN 0.638 nan 8.250 nan 0.000 0.344 159 R N -1.877 118.673 120.500 0.084 0.000 2.712 159 R HA 0.578 4.918 4.340 0.000 0.000 0.272 159 R C -1.128 175.372 176.300 0.333 0.000 1.032 159 R CA -0.925 55.274 56.100 0.165 0.000 0.874 159 R CB 0.523 30.914 30.300 0.151 0.000 1.256 159 R HN 0.055 nan 8.270 nan 0.000 0.468 160 A N 2.065 125.026 122.820 0.235 0.000 2.483 160 A HA 0.390 4.710 4.320 0.000 0.000 0.238 160 A C -1.967 175.718 177.584 0.167 0.000 1.070 160 A CA -1.059 51.094 52.037 0.194 0.000 0.770 160 A CB -0.444 18.598 19.000 0.070 0.000 1.008 160 A HN 0.583 nan 8.150 nan 0.000 0.497 161 P HA 0.066 nan 4.420 nan 0.000 0.269 161 P C -0.252 176.841 177.300 -0.345 0.000 1.209 161 P CA -0.109 62.484 63.100 -0.845 0.000 0.776 161 P CB 0.579 31.648 31.700 -1.052 0.000 0.876 162 D N -0.156 120.094 120.400 -0.248 0.000 2.277 162 D HA -0.065 4.575 4.640 0.000 0.000 0.208 162 D C 0.186 176.550 176.300 0.106 0.000 0.962 162 D CA 1.698 55.704 54.000 0.010 0.000 0.865 162 D CB 0.048 40.919 40.800 0.119 0.000 0.939 162 D HN 0.429 nan 8.370 nan 0.000 0.510 163 Y N 0.159 120.392 120.300 -0.112 0.000 2.519 163 Y HA 0.299 4.849 4.550 0.000 0.000 0.336 163 Y C -1.515 174.291 175.900 -0.157 0.000 1.089 163 Y CA -0.896 57.156 58.100 -0.079 0.000 1.025 163 Y CB 1.514 39.987 38.460 0.023 0.000 1.318 163 Y HN -0.294 nan 8.280 nan 0.000 0.452 164 Q N 4.755 123.980 119.800 -0.958 0.000 2.377 164 Q HA 0.810 5.150 4.340 0.000 0.000 0.279 164 Q C -2.480 172.964 176.000 -0.927 0.000 1.049 164 Q CA -0.857 54.516 55.803 -0.717 0.000 0.825 164 Q CB 2.825 31.301 28.738 -0.435 0.000 1.401 164 Q HN 0.760 nan 8.270 nan 0.000 0.404 165 V N 2.312 121.905 119.914 -0.536 0.000 3.023 165 V HA 0.368 4.488 4.120 0.000 0.000 0.294 165 V C -2.039 173.960 176.094 -0.159 0.000 1.324 165 V CA -0.620 61.476 62.300 -0.341 0.000 0.979 165 V CB 2.511 34.186 31.823 -0.247 0.000 1.093 165 V HN 0.956 nan 8.190 nan 0.000 0.434 166 D N 3.373 123.711 120.400 -0.103 0.000 2.177 166 D HA 0.643 5.284 4.640 0.000 0.000 0.247 166 D C -0.671 175.615 176.300 -0.023 0.000 1.063 166 D CA 0.129 54.097 54.000 -0.052 0.000 0.867 166 D CB 2.073 42.847 40.800 -0.043 0.000 1.168 166 D HN 0.372 nan 8.370 nan 0.000 0.445 167 V N 4.357 124.267 119.914 -0.006 0.000 2.419 167 V HA 0.322 4.442 4.120 0.000 0.000 0.287 167 V C -2.290 173.810 176.094 0.010 0.000 1.017 167 V CA -1.556 60.746 62.300 0.004 0.000 0.844 167 V CB 1.769 33.597 31.823 0.009 0.000 1.011 167 V HN 0.435 nan 8.190 nan 0.000 0.429 168 P HA 0.241 nan 4.420 nan 0.000 0.276 168 P C -0.701 176.609 177.300 0.015 0.000 1.230 168 P CA -0.021 63.088 63.100 0.014 0.000 0.776 168 P CB 1.665 33.372 31.700 0.013 0.000 0.888 169 V N 2.848 122.774 119.914 0.021 0.000 2.384 169 V HA 0.183 4.303 4.120 0.000 0.000 0.287 169 V C 0.964 177.075 176.094 0.028 0.000 1.020 169 V CA -0.480 61.833 62.300 0.021 0.000 0.850 169 V CB 1.189 33.024 31.823 0.020 0.000 0.987 169 V HN 0.656 nan 8.190 nan 0.000 0.436 170 S N 2.868 118.584 115.700 0.027 0.000 2.560 170 S HA 0.060 4.530 4.470 0.000 0.000 0.284 170 S C 1.226 175.850 174.600 0.039 0.000 1.327 170 S CA -0.082 58.137 58.200 0.031 0.000 1.055 170 S CB 0.718 63.937 63.200 0.031 0.000 0.868 170 S HN 0.867 nan 8.310 nan 0.000 0.506 171 E N 1.618 121.840 120.200 0.036 0.000 2.267 171 E HA -0.126 4.224 4.350 0.000 0.000 0.197 171 E C 0.402 177.029 176.600 0.045 0.000 0.998 171 E CA 1.251 57.675 56.400 0.040 0.000 0.830 171 E CB 0.159 29.876 29.700 0.029 0.000 0.751 171 E HN 0.607 nan 8.360 nan 0.000 0.491 172 D N -0.583 119.842 120.400 0.043 0.000 2.395 172 D HA -0.004 4.636 4.640 0.000 0.000 0.213 172 D C 1.261 177.597 176.300 0.059 0.000 1.110 172 D CA -0.056 53.972 54.000 0.047 0.000 0.835 172 D CB 0.493 41.315 40.800 0.038 0.000 0.965 172 D HN 0.132 nan 8.370 nan 0.000 0.505 173 L N 1.303 122.564 121.223 0.063 0.000 2.109 173 L HA 0.016 4.357 4.340 0.000 0.000 0.207 173 L C 2.177 179.119 176.870 0.120 0.000 1.086 173 L CA 1.250 56.136 54.840 0.075 0.000 0.760 173 L CB -0.409 41.682 42.059 0.053 0.000 0.910 173 L HN -0.037 nan 8.230 nan 0.000 0.437 174 A N -0.464 122.439 122.820 0.139 0.000 1.940 174 A HA -0.151 4.169 4.320 0.000 0.000 0.219 174 A C 2.439 180.155 177.584 0.220 0.000 1.176 174 A CA 1.742 53.928 52.037 0.250 0.000 0.631 174 A CB -1.063 18.060 19.000 0.205 0.000 0.814 174 A HN 0.531 nan 8.150 nan 0.000 0.446 175 A N -0.852 122.045 122.820 0.128 0.000 1.969 175 A HA 0.034 4.354 4.320 0.000 0.000 0.218 175 A C 2.105 179.726 177.584 0.060 0.000 1.169 175 A CA 1.696 53.783 52.037 0.084 0.000 0.635 175 A CB -0.445 18.590 19.000 0.059 0.000 0.810 175 A HN 0.640 nan 8.150 nan 0.000 0.445 176 L N -2.065 119.199 121.223 0.068 0.000 2.068 176 L HA 0.019 4.359 4.340 0.000 0.000 0.204 176 L C 2.249 179.132 176.870 0.023 0.000 1.076 176 L CA 2.010 56.879 54.840 0.048 0.000 0.753 176 L CB -0.935 41.158 42.059 0.057 0.000 0.910 176 L HN 0.487 nan 8.230 nan 0.000 0.439 177 Y N 1.477 121.736 120.300 -0.068 0.000 2.181 177 Y HA -0.259 4.291 4.550 0.000 0.000 0.288 177 Y C 2.702 178.462 175.900 -0.233 0.000 1.146 177 Y CA 2.276 60.289 58.100 -0.144 0.000 1.164 177 Y CB -0.299 38.029 38.460 -0.220 0.000 0.982 177 Y HN 0.338 nan 8.280 nan 0.000 0.515 178 R N 0.353 120.716 120.500 -0.228 0.000 2.249 178 R HA -0.149 4.191 4.340 0.000 0.000 0.230 178 R C 1.704 177.857 176.300 -0.244 0.000 1.121 178 R CA 1.730 57.660 56.100 -0.283 0.000 0.997 178 R CB -1.066 29.236 30.300 0.003 0.000 0.867 178 R HN 0.440 nan 8.270 nan 0.000 0.465 179 L N 1.027 122.145 121.223 -0.174 0.000 2.362 179 L HA -0.041 4.299 4.340 0.000 0.000 0.219 179 L C 1.819 178.613 176.870 -0.125 0.000 1.134 179 L CA 0.831 55.607 54.840 -0.107 0.000 0.807 179 L CB -0.231 41.803 42.059 -0.041 0.000 0.927 179 L HN 0.251 nan 8.230 nan 0.000 0.447 180 S N -0.613 114.942 115.700 -0.242 0.000 2.515 180 S HA 0.032 4.502 4.470 0.000 0.000 0.231 180 S C 1.517 175.968 174.600 -0.248 0.000 0.987 180 S CA 1.050 59.130 58.200 -0.201 0.000 0.936 180 S CB 0.294 63.333 63.200 -0.268 0.000 0.766 180 S HN 0.717 nan 8.310 nan 0.000 0.528 181 G N 0.745 109.364 108.800 -0.302 0.000 3.382 181 G HA2 -0.125 3.835 3.960 0.000 0.000 0.214 181 G HA3 -0.125 3.835 3.960 0.000 0.000 0.214 181 G C -0.333 174.324 174.900 -0.406 0.000 1.025 181 G CA -0.283 44.657 45.100 -0.267 0.000 0.869 181 G HN 0.379 nan 8.290 nan 0.000 0.458 182 D N 1.482 121.425 120.400 -0.761 0.000 2.435 182 D HA 0.382 5.022 4.640 0.000 0.000 0.230 182 D C 1.427 177.549 176.300 -0.297 0.000 1.215 182 D CA -0.430 53.024 54.000 -0.911 0.000 0.947 182 D CB 0.468 40.586 40.800 -1.137 0.000 1.048 182 D HN 0.095 nan 8.370 nan 0.000 0.512 183 R N 2.336 122.729 120.500 -0.177 0.000 2.320 183 R HA 0.033 4.373 4.340 0.000 0.000 0.211 183 R C 0.360 176.603 176.300 -0.096 0.000 0.931 183 R CA -0.317 55.729 56.100 -0.090 0.000 1.071 183 R CB -1.070 29.187 30.300 -0.072 0.000 1.025 183 R HN 0.351 nan 8.270 nan 0.000 0.495 184 N N 2.703 121.347 118.700 -0.093 0.000 2.132 184 N HA -0.094 4.646 4.740 0.000 0.000 0.280 184 N C -1.707 173.648 175.510 -0.257 0.000 1.318 184 N CA -0.786 52.171 53.050 -0.155 0.000 0.822 184 N CB 0.921 39.359 38.487 -0.081 0.000 1.058 184 N HN -0.054 nan 8.380 nan 0.000 0.489 185 P HA -0.109 nan 4.420 nan 0.000 0.225 185 P C 1.497 178.573 177.300 -0.373 0.000 1.148 185 P CA 0.321 63.091 63.100 -0.549 0.000 0.779 185 P CB 0.216 31.313 31.700 -1.005 0.000 0.780 186 L N -0.195 120.844 121.223 -0.307 0.000 2.081 186 L HA -0.214 4.126 4.340 0.000 0.000 0.212 186 L C 1.632 178.487 176.870 -0.025 0.000 1.080 186 L CA 2.094 56.989 54.840 0.092 0.000 0.754 186 L CB -1.041 41.106 42.059 0.146 0.000 0.893 186 L HN -0.083 nan 8.230 nan 0.000 0.433 187 Q N -1.841 117.851 119.800 -0.179 0.000 2.360 187 Q HA 0.171 4.511 4.340 0.000 0.000 0.202 187 Q C 1.236 177.191 176.000 -0.075 0.000 0.915 187 Q CA 0.640 56.298 55.803 -0.241 0.000 0.943 187 Q CB 0.605 28.915 28.738 -0.714 0.000 1.064 187 Q HN 0.572 nan 8.270 nan 0.000 0.511 188 I N -1.437 119.114 120.570 -0.031 0.000 4.922 188 I HA 0.149 4.319 4.170 0.000 0.000 0.331 188 I C -0.968 175.165 176.117 0.026 0.000 1.260 188 I CA 0.145 61.452 61.300 0.011 0.000 1.366 188 I CB 1.175 39.181 38.000 0.011 0.000 1.386 188 I HN -0.136 nan 8.210 nan 0.000 0.483 189 D N 0.931 121.352 120.400 0.033 0.000 2.414 189 D HA 0.348 4.988 4.640 0.000 0.000 0.232 189 D C -1.983 174.389 176.300 0.121 0.000 1.070 189 D CA -2.497 51.543 54.000 0.067 0.000 0.839 189 D CB 2.117 42.952 40.800 0.058 0.000 1.079 189 D HN -0.029 nan 8.370 nan 0.000 0.521 190 P HA -0.082 nan 4.420 nan 0.000 0.216 190 P C 1.001 178.373 177.300 0.120 0.000 1.150 190 P CA 0.785 63.947 63.100 0.104 0.000 0.837 190 P CB 0.345 32.085 31.700 0.068 0.000 0.786 191 N N -1.674 117.095 118.700 0.115 0.000 2.309 191 N HA -0.104 4.636 4.740 0.000 0.000 0.182 191 N C 1.517 177.104 175.510 0.129 0.000 1.018 191 N CA 0.820 53.930 53.050 0.100 0.000 0.876 191 N CB -0.550 37.985 38.487 0.080 0.000 0.972 191 N HN 0.182 nan 8.380 nan 0.000 0.434 192 F N 1.818 121.790 119.950 0.037 0.000 2.149 192 F HA 0.081 4.608 4.527 0.000 0.000 0.294 192 F C 2.340 178.185 175.800 0.075 0.000 1.095 192 F CA 0.821 58.844 58.000 0.040 0.000 1.276 192 F CB -0.184 38.834 39.000 0.030 0.000 1.023 192 F HN -0.047 nan 8.300 nan 0.000 0.480 193 A N 0.193 123.218 122.820 0.343 0.000 1.972 193 A HA -0.188 4.132 4.320 0.000 0.000 0.219 193 A C 2.205 179.930 177.584 0.235 0.000 1.169 193 A CA 1.667 53.907 52.037 0.338 0.000 0.635 193 A CB -0.625 18.555 19.000 0.298 0.000 0.810 193 A HN 0.417 nan 8.150 nan 0.000 0.446 194 K N -0.899 119.580 120.400 0.131 0.000 2.097 194 K HA -0.083 4.237 4.320 0.000 0.000 0.205 194 K C 2.054 178.632 176.600 -0.036 0.000 1.050 194 K CA 0.990 57.309 56.287 0.053 0.000 0.938 194 K CB -0.385 32.139 32.500 0.041 0.000 0.718 194 K HN 0.473 nan 8.250 nan 0.000 0.442 195 G N 0.792 109.538 108.800 -0.090 0.000 2.471 195 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 195 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 195 G C 1.289 176.062 174.900 -0.212 0.000 1.125 195 G CA 0.796 45.787 45.100 -0.181 0.000 0.775 195 G HN 0.333 nan 8.290 nan 0.000 0.548 196 A N -0.544 122.169 122.820 -0.178 0.000 2.345 196 A HA 0.454 4.774 4.320 0.000 0.000 0.225 196 A C 1.206 178.492 177.584 -0.497 0.000 1.243 196 A CA 0.580 52.500 52.037 -0.196 0.000 0.875 196 A CB 0.054 19.085 19.000 0.051 0.000 0.929 196 A HN 0.089 nan 8.150 nan 0.000 0.502 197 K N -1.873 118.289 120.400 -0.397 0.000 3.365 197 K HA -0.127 4.193 4.320 0.000 0.000 0.291 197 K C -1.017 175.268 176.600 -0.526 0.000 1.295 197 K CA 0.714 56.742 56.287 -0.432 0.000 0.851 197 K CB -2.766 29.487 32.500 -0.411 0.000 1.406 197 K HN 0.433 nan 8.250 nan 0.000 0.506 198 F N 1.060 121.051 119.950 0.067 0.000 2.492 198 F HA 0.395 4.922 4.527 0.000 0.000 0.327 198 F C -0.885 174.980 175.800 0.108 0.000 1.079 198 F CA -2.286 55.790 58.000 0.128 0.000 0.967 198 F CB 0.970 40.069 39.000 0.164 0.000 1.169 198 F HN -0.262 nan 8.300 nan 0.000 0.472 199 P HA 0.013 nan 4.420 nan 0.000 0.240 199 P C -0.754 176.598 177.300 0.086 0.000 1.190 199 P CA 0.766 63.938 63.100 0.120 0.000 0.781 199 P CB 0.530 32.255 31.700 0.041 0.000 0.931 200 K N -2.033 118.466 120.400 0.166 0.000 2.615 200 K HA 0.540 4.860 4.320 0.000 0.000 0.291 200 K C -3.466 173.274 176.600 0.233 0.000 1.017 200 K CA -2.348 54.015 56.287 0.126 0.000 0.882 200 K CB 0.074 32.569 32.500 -0.009 0.000 1.522 200 K HN -0.400 nan 8.250 nan 0.000 0.412 201 P HA 0.063 nan 4.420 nan 0.000 0.266 201 P C -0.345 177.028 177.300 0.121 0.000 1.195 201 P CA -0.206 62.967 63.100 0.120 0.000 0.768 201 P CB 0.265 32.009 31.700 0.072 0.000 0.838 202 I N 0.211 120.737 120.570 -0.073 0.000 3.062 202 I HA 0.552 4.722 4.170 0.000 0.000 0.316 202 I C -0.505 175.463 176.117 -0.248 0.000 1.041 202 I CA -1.340 59.813 61.300 -0.245 0.000 1.069 202 I CB 0.894 38.521 38.000 -0.622 0.000 1.300 202 I HN 0.026 nan 8.210 nan 0.000 0.518 203 L N 2.140 123.199 121.223 -0.273 0.000 2.312 203 L HA 0.391 4.731 4.340 0.000 0.000 0.281 203 L C -0.414 176.291 176.870 -0.274 0.000 1.070 203 L CA -0.013 54.707 54.840 -0.200 0.000 0.805 203 L CB 0.507 42.484 42.059 -0.137 0.000 1.174 203 L HN 0.510 nan 8.230 nan 0.000 0.434 204 H N 3.580 122.512 119.070 -0.231 0.000 3.125 204 H HA 0.102 4.658 4.556 0.000 0.000 0.310 204 H C 1.320 176.423 175.328 -0.375 0.000 0.980 204 H CA 0.884 56.781 56.048 -0.252 0.000 1.422 204 H CB 0.457 30.091 29.762 -0.213 0.000 1.432 204 H HN 0.840 nan 8.280 nan 0.000 0.577 205 G N 2.974 111.541 108.800 -0.388 0.000 2.513 205 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 205 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 205 G C 1.419 175.944 174.900 -0.624 0.000 1.160 205 G CA 0.772 45.328 45.100 -0.906 0.000 0.767 205 G HN 0.477 nan 8.290 nan 0.000 0.571 206 M N 0.003 119.366 119.600 -0.394 0.000 2.374 206 M HA 0.045 4.526 4.480 0.000 0.000 0.264 206 M C 2.577 178.743 176.300 -0.224 0.000 1.067 206 M CA 0.084 55.213 55.300 -0.286 0.000 1.103 206 M CB -1.478 30.910 32.600 -0.353 0.000 1.402 206 M HN 0.406 nan 8.290 nan 0.000 0.444 207 C N 0.720 119.673 119.300 -0.577 0.000 2.436 207 C HA -0.156 4.304 4.460 0.000 0.000 0.277 207 C C 2.786 177.641 174.990 -0.225 0.000 1.241 207 C CA 1.792 60.363 59.018 -0.745 0.000 1.721 207 C CB -0.916 26.260 27.740 -0.941 0.000 2.043 207 C HN 0.559 nan 8.230 nan 0.000 0.472 208 T N -0.758 113.734 114.554 -0.104 0.000 2.684 208 T HA -0.235 4.115 4.350 0.000 0.000 0.267 208 T C 1.515 176.325 174.700 0.184 0.000 1.036 208 T CA 2.146 64.276 62.100 0.050 0.000 1.148 208 T CB -0.688 68.236 68.868 0.094 0.000 0.863 208 T HN 0.721 nan 8.240 nan 0.000 0.436 209 Y N 1.752 122.131 120.300 0.131 0.000 2.128 209 Y HA -0.103 4.447 4.550 0.000 0.000 0.284 209 Y C 2.621 178.599 175.900 0.131 0.000 1.154 209 Y CA 1.511 59.735 58.100 0.206 0.000 1.149 209 Y CB -0.736 37.880 38.460 0.260 0.000 0.976 209 Y HN 0.220 nan 8.280 nan 0.000 0.505 210 G N -0.346 108.630 108.800 0.294 0.000 2.408 210 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 210 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 210 G C 1.647 176.575 174.900 0.045 0.000 1.150 210 G CA 0.999 46.210 45.100 0.185 0.000 0.776 210 G HN 0.426 nan 8.290 nan 0.000 0.542 211 L N 0.861 122.088 121.223 0.008 0.000 2.046 211 L HA -0.109 4.231 4.340 0.000 0.000 0.208 211 L C 3.205 180.071 176.870 -0.007 0.000 1.077 211 L CA 1.313 56.145 54.840 -0.014 0.000 0.747 211 L CB -0.352 41.699 42.059 -0.013 0.000 0.896 211 L HN 0.173 nan 8.230 nan 0.000 0.432 212 S N -0.181 115.517 115.700 -0.003 0.000 2.368 212 S HA -0.163 4.307 4.470 0.000 0.000 0.225 212 S C 2.202 176.690 174.600 -0.187 0.000 1.030 212 S CA 1.152 59.302 58.200 -0.084 0.000 0.999 212 S CB -0.339 62.833 63.200 -0.047 0.000 0.844 212 S HN 0.500 nan 8.310 nan 0.000 0.459 213 A N 1.998 124.748 122.820 -0.117 0.000 1.877 213 A HA -0.144 4.176 4.320 0.000 0.000 0.216 213 A C 2.090 179.747 177.584 0.121 0.000 1.186 213 A CA 1.540 53.590 52.037 0.023 0.000 0.620 213 A CB -0.491 18.670 19.000 0.269 0.000 0.822 213 A HN 0.314 nan 8.150 nan 0.000 0.443 214 K N -0.094 120.335 120.400 0.047 0.000 2.026 214 K HA -0.097 4.223 4.320 0.000 0.000 0.208 214 K C 2.225 178.844 176.600 0.032 0.000 1.048 214 K CA 1.394 57.687 56.287 0.009 0.000 0.929 214 K CB -0.467 31.994 32.500 -0.066 0.000 0.713 214 K HN 0.359 nan 8.250 nan 0.000 0.439 215 A N 1.622 124.454 122.820 0.019 0.000 1.908 215 A HA -0.150 4.170 4.320 0.000 0.000 0.218 215 A C 2.335 179.952 177.584 0.056 0.000 1.181 215 A CA 1.412 53.476 52.037 0.046 0.000 0.627 215 A CB -0.618 18.411 19.000 0.049 0.000 0.818 215 A HN 0.320 nan 8.150 nan 0.000 0.445 216 L N -0.822 120.425 121.223 0.038 0.000 2.046 216 L HA -0.164 4.176 4.340 0.000 0.000 0.208 216 L C 2.471 179.429 176.870 0.145 0.000 1.077 216 L CA 1.202 56.107 54.840 0.109 0.000 0.747 216 L CB -0.516 41.531 42.059 -0.021 0.000 0.896 216 L HN 0.368 nan 8.230 nan 0.000 0.432 217 I N -0.199 120.469 120.570 0.164 0.000 2.226 217 I HA -0.290 3.881 4.170 0.000 0.000 0.245 217 I C 2.099 178.256 176.117 0.068 0.000 1.100 217 I CA 1.117 62.519 61.300 0.169 0.000 1.374 217 I CB -0.390 37.723 38.000 0.188 0.000 1.057 217 I HN 0.256 nan 8.210 nan 0.000 0.413 218 D N 0.787 121.205 120.400 0.030 0.000 2.149 218 D HA -0.224 4.416 4.640 0.000 0.000 0.198 218 D C 2.077 178.270 176.300 -0.179 0.000 0.990 218 D CA 1.377 55.364 54.000 -0.022 0.000 0.839 218 D CB -0.086 40.713 40.800 -0.003 0.000 0.948 218 D HN 0.192 nan 8.370 nan 0.000 0.460 219 K N -0.321 119.855 120.400 -0.372 0.000 2.078 219 K HA 0.022 4.342 4.320 0.000 0.000 0.203 219 K C 1.450 177.591 176.600 -0.765 0.000 1.043 219 K CA 0.859 56.650 56.287 -0.827 0.000 0.960 219 K CB -0.232 31.260 32.500 -1.681 0.000 0.761 219 K HN 0.051 nan 8.250 nan 0.000 0.448 220 F N -0.121 119.733 119.950 -0.160 0.000 2.704 220 F HA 0.419 4.946 4.527 0.000 0.000 0.304 220 F C 1.052 176.833 175.800 -0.033 0.000 1.094 220 F CA 0.236 58.179 58.000 -0.094 0.000 1.275 220 F CB 0.563 39.519 39.000 -0.075 0.000 1.073 220 F HN 0.255 nan 8.300 nan 0.000 0.586 221 G N 0.649 109.521 108.800 0.121 0.000 2.698 221 G HA2 -0.179 3.781 3.960 0.000 0.000 0.225 221 G HA3 -0.179 3.781 3.960 0.000 0.000 0.225 221 G C -0.345 174.645 174.900 0.150 0.000 1.345 221 G CA -1.052 44.111 45.100 0.104 0.000 0.871 221 G HN -0.131 nan 8.290 nan 0.000 0.540 222 M N 0.263 119.917 119.600 0.090 0.000 2.248 222 M HA 0.517 4.997 4.480 0.000 0.000 0.337 222 M C 0.397 176.687 176.300 -0.017 0.000 1.121 222 M CA 0.203 55.527 55.300 0.040 0.000 1.155 222 M CB -0.072 32.594 32.600 0.109 0.000 1.514 222 M HN 0.709 nan 8.290 nan 0.000 0.452 223 F N 1.404 121.337 119.950 -0.028 0.000 2.577 223 F HA 0.531 5.058 4.527 0.000 0.000 0.318 223 F C 0.329 176.059 175.800 -0.115 0.000 1.065 223 F CA -1.269 56.660 58.000 -0.119 0.000 0.929 223 F CB 0.635 39.612 39.000 -0.038 0.000 1.237 223 F HN 0.602 nan 8.300 nan 0.000 0.468 224 N N -0.575 118.130 118.700 0.008 0.000 2.187 224 N HA 0.209 4.949 4.740 0.000 0.000 0.212 224 N C -0.880 174.698 175.510 0.113 0.000 1.152 224 N CA -0.146 52.950 53.050 0.076 0.000 0.872 224 N CB 0.540 38.968 38.487 -0.097 0.000 1.025 224 N HN 0.860 nan 8.380 nan 0.000 0.514 225 E N -0.032 120.263 120.200 0.158 0.000 2.335 225 E HA 0.524 4.874 4.350 0.000 0.000 0.280 225 E C -1.987 174.508 176.600 -0.176 0.000 0.918 225 E CA -0.649 55.637 56.400 -0.190 0.000 0.765 225 E CB 2.030 31.373 29.700 -0.596 0.000 1.218 225 E HN 0.186 nan 8.360 nan 0.000 0.425 226 I N 3.118 123.610 120.570 -0.129 0.000 2.722 226 I HA 0.486 4.656 4.170 0.000 0.000 0.292 226 I C -2.024 174.312 176.117 0.364 0.000 1.267 226 I CA -0.471 60.873 61.300 0.073 0.000 1.036 226 I CB 1.498 39.484 38.000 -0.023 0.000 1.281 226 I HN 0.351 nan 8.210 nan 0.000 0.423 227 K N 6.022 126.710 120.400 0.480 0.000 2.498 227 K HA 0.908 5.228 4.320 0.000 0.000 0.254 227 K C -2.241 174.466 176.600 0.179 0.000 0.933 227 K CA -0.469 56.114 56.287 0.492 0.000 0.806 227 K CB 2.408 35.339 32.500 0.719 0.000 1.301 227 K HN 0.784 nan 8.250 nan 0.000 0.432 228 A N 2.987 125.889 122.820 0.137 0.000 2.605 228 A HA 0.522 4.842 4.320 0.000 0.000 0.294 228 A C -1.678 175.737 177.584 -0.283 0.000 1.062 228 A CA -0.802 51.150 52.037 -0.141 0.000 0.682 228 A CB 1.474 20.347 19.000 -0.211 0.000 1.278 228 A HN 0.737 nan 8.150 nan 0.000 0.410 229 R N 1.058 121.359 120.500 -0.332 0.000 2.346 229 R HA 0.610 4.950 4.340 0.000 0.000 0.311 229 R C -1.627 174.427 176.300 -0.410 0.000 0.983 229 R CA -0.506 55.397 56.100 -0.329 0.000 0.880 229 R CB 0.392 30.602 30.300 -0.150 0.000 1.100 229 R HN 0.508 nan 8.270 nan 0.000 0.453 230 F N 3.717 123.670 119.950 0.005 0.000 2.439 230 F HA 0.143 4.670 4.527 0.000 0.000 0.356 230 F C 1.528 177.295 175.800 -0.054 0.000 1.161 230 F CA -0.321 57.666 58.000 -0.021 0.000 1.151 230 F CB 1.313 40.303 39.000 -0.018 0.000 1.222 230 F HN 0.599 nan 8.300 nan 0.000 0.558 231 T N -1.027 113.556 114.554 0.050 0.000 3.037 231 T HA 0.452 4.802 4.350 0.000 0.000 0.251 231 T C 0.777 175.458 174.700 -0.033 0.000 1.079 231 T CA 0.285 62.370 62.100 -0.025 0.000 1.067 231 T CB 0.192 69.021 68.868 -0.065 0.000 0.948 231 T HN 0.619 nan 8.240 nan 0.000 0.496 232 G N 1.479 110.273 108.800 -0.011 0.000 2.720 232 G HA2 0.579 4.539 3.960 0.000 0.000 0.295 232 G HA3 0.579 4.539 3.960 0.000 0.000 0.295 232 G C -0.836 174.018 174.900 -0.076 0.000 1.437 232 G CA -1.231 43.843 45.100 -0.043 0.000 0.886 232 G HN 0.600 nan 8.290 nan 0.000 0.509 233 I N -0.740 119.740 120.570 -0.149 0.000 2.720 233 I HA 0.728 4.898 4.170 0.000 0.000 0.287 233 I C -0.517 175.372 176.117 -0.381 0.000 1.090 233 I CA -0.804 60.306 61.300 -0.317 0.000 1.384 233 I CB 1.386 39.101 38.000 -0.476 0.000 1.420 233 I HN 0.144 nan 8.210 nan 0.000 0.575 234 V N 5.083 124.735 119.914 -0.438 0.000 2.604 234 V HA 0.457 4.577 4.120 0.000 0.000 0.305 234 V C -0.469 175.334 176.094 -0.486 0.000 1.043 234 V CA -0.368 61.723 62.300 -0.349 0.000 0.888 234 V CB 1.569 33.296 31.823 -0.161 0.000 0.995 234 V HN 0.526 nan 8.190 nan 0.000 0.429 235 F N 3.968 123.883 119.950 -0.058 0.000 2.422 235 F HA 0.568 5.095 4.527 0.000 0.000 0.333 235 F C -2.078 173.701 175.800 -0.035 0.000 1.095 235 F CA -2.793 55.173 58.000 -0.056 0.000 1.038 235 F CB 0.985 39.965 39.000 -0.032 0.000 1.156 235 F HN 0.269 nan 8.300 nan 0.000 0.483 236 P HA 0.147 nan 4.420 nan 0.000 0.264 236 P C 0.694 178.054 177.300 0.100 0.000 1.183 236 P CA 1.291 64.450 63.100 0.099 0.000 0.763 236 P CB 0.532 32.283 31.700 0.085 0.000 0.807 237 G N 1.377 110.217 108.800 0.068 0.000 2.234 237 G HA2 -0.211 3.749 3.960 0.000 0.000 0.235 237 G HA3 -0.211 3.749 3.960 0.000 0.000 0.235 237 G C 0.148 175.082 174.900 0.057 0.000 0.997 237 G CA -0.267 44.866 45.100 0.054 0.000 0.623 237 G HN 0.548 nan 8.290 nan 0.000 0.514 238 E N 0.543 120.791 120.200 0.080 0.000 2.342 238 E HA 0.527 4.877 4.350 0.000 0.000 0.257 238 E C -0.335 176.297 176.600 0.053 0.000 1.150 238 E CA 0.070 56.517 56.400 0.078 0.000 0.926 238 E CB 0.698 30.466 29.700 0.114 0.000 1.074 238 E HN 0.129 nan 8.360 nan 0.000 0.449 239 T N 1.716 116.299 114.554 0.048 0.000 2.771 239 T HA 0.366 4.716 4.350 0.000 0.000 0.281 239 T C -0.031 174.694 174.700 0.042 0.000 0.982 239 T CA -0.593 61.528 62.100 0.035 0.000 0.978 239 T CB 0.389 69.273 68.868 0.026 0.000 0.930 239 T HN 0.194 nan 8.240 nan 0.000 0.447 240 L N 2.898 124.144 121.223 0.038 0.000 2.399 240 L HA 0.595 4.935 4.340 0.000 0.000 0.266 240 L C 0.655 177.548 176.870 0.040 0.000 1.114 240 L CA -0.782 54.089 54.840 0.051 0.000 0.804 240 L CB 0.867 42.957 42.059 0.051 0.000 1.146 240 L HN 0.409 nan 8.230 nan 0.000 0.451 241 R N 1.510 122.047 120.500 0.062 0.000 2.388 241 R HA 0.496 4.836 4.340 0.000 0.000 0.314 241 R C -1.594 174.724 176.300 0.029 0.000 0.959 241 R CA -0.537 55.568 56.100 0.008 0.000 0.851 241 R CB 1.524 31.804 30.300 -0.033 0.000 1.168 241 R HN 0.415 nan 8.270 nan 0.000 0.472 242 V N 6.352 126.262 119.914 -0.006 0.000 2.385 242 V HA 0.296 4.416 4.120 0.000 0.000 0.269 242 V C -0.432 175.622 176.094 -0.066 0.000 1.043 242 V CA -0.658 61.664 62.300 0.038 0.000 0.906 242 V CB 1.139 32.982 31.823 0.033 0.000 0.995 242 V HN 0.551 nan 8.190 nan 0.000 0.467 243 L N 4.845 126.041 121.223 -0.045 0.000 2.307 243 L HA 0.832 5.172 4.340 0.000 0.000 0.284 243 L C 0.277 176.992 176.870 -0.257 0.000 1.023 243 L CA -0.335 54.328 54.840 -0.296 0.000 0.810 243 L CB 1.456 43.276 42.059 -0.398 0.000 1.231 243 L HN 0.751 nan 8.230 nan 0.000 0.423 244 A N 3.678 126.260 122.820 -0.397 0.000 2.374 244 A HA 0.772 5.092 4.320 0.000 0.000 0.305 244 A C -1.624 175.766 177.584 -0.324 0.000 1.053 244 A CA -0.574 51.399 52.037 -0.107 0.000 0.726 244 A CB 1.050 20.230 19.000 0.300 0.000 1.229 244 A HN 0.619 nan 8.150 nan 0.000 0.431 245 W N 2.097 123.425 121.300 0.046 0.000 2.532 245 W HA 0.397 5.057 4.660 0.000 0.000 0.321 245 W C -0.043 176.416 176.519 -0.101 0.000 1.037 245 W CA -0.783 56.563 57.345 0.003 0.000 1.220 245 W CB 2.008 31.472 29.460 0.007 0.000 1.361 245 W HN 0.755 nan 8.180 nan 0.000 0.468 246 K N 2.618 123.065 120.400 0.077 0.000 2.263 246 K HA 0.104 4.424 4.320 0.000 0.000 0.282 246 K C 0.756 177.379 176.600 0.037 0.000 1.089 246 K CA 0.099 56.349 56.287 -0.061 0.000 0.907 246 K CB 0.929 33.381 32.500 -0.080 0.000 1.148 246 K HN 0.257 nan 8.250 nan 0.000 0.470 247 E N 1.260 121.475 120.200 0.024 0.000 2.364 247 E HA 0.019 4.369 4.350 0.000 0.000 0.196 247 E C 0.051 176.667 176.600 0.026 0.000 0.990 247 E CA 0.362 56.786 56.400 0.041 0.000 0.886 247 E CB 0.675 30.400 29.700 0.041 0.000 0.866 247 E HN 0.713 nan 8.360 nan 0.000 0.493 248 S N -1.161 114.547 115.700 0.013 0.000 2.752 248 S HA 0.291 4.761 4.470 0.000 0.000 0.284 248 S C 0.262 174.865 174.600 0.005 0.000 1.189 248 S CA -0.751 57.458 58.200 0.016 0.000 0.835 248 S CB 1.078 64.294 63.200 0.027 0.000 1.192 248 S HN -0.242 nan 8.310 nan 0.000 0.506 249 D N 0.331 120.738 120.400 0.012 0.000 2.310 249 D HA -0.025 4.615 4.640 0.000 0.000 0.212 249 D C 0.329 176.630 176.300 0.002 0.000 0.965 249 D CA 1.073 55.078 54.000 0.009 0.000 0.879 249 D CB 0.007 40.815 40.800 0.013 0.000 0.921 249 D HN 0.457 nan 8.370 nan 0.000 0.510 250 D N -0.669 119.734 120.400 0.005 0.000 2.463 250 D HA 0.033 4.673 4.640 0.000 0.000 0.237 250 D C -0.019 176.286 176.300 0.008 0.000 1.013 250 D CA 0.676 54.683 54.000 0.012 0.000 0.910 250 D CB 1.007 41.831 40.800 0.041 0.000 1.080 250 D HN -0.026 nan 8.370 nan 0.000 0.498 251 T N 2.058 116.611 114.554 -0.001 0.000 2.809 251 T HA 0.416 4.766 4.350 0.000 0.000 0.284 251 T C -0.051 174.597 174.700 -0.087 0.000 0.992 251 T CA -0.508 61.589 62.100 -0.005 0.000 0.957 251 T CB 1.828 70.735 68.868 0.065 0.000 0.942 251 T HN -0.118 nan 8.240 nan 0.000 0.439 252 I N 4.085 124.561 120.570 -0.156 0.000 2.328 252 I HA 0.331 4.501 4.170 0.000 0.000 0.287 252 I C 0.246 176.316 176.117 -0.079 0.000 1.012 252 I CA -0.815 60.353 61.300 -0.221 0.000 1.195 252 I CB 1.000 38.727 38.000 -0.455 0.000 1.350 252 I HN 0.309 nan 8.210 nan 0.000 0.464 253 V N 7.851 127.784 119.914 0.032 0.000 2.649 253 V HA 0.399 4.519 4.120 0.000 0.000 0.292 253 V C -0.014 176.319 176.094 0.399 0.000 1.055 253 V CA -0.184 62.172 62.300 0.094 0.000 1.023 253 V CB 1.062 32.927 31.823 0.070 0.000 0.992 253 V HN 0.637 nan 8.190 nan 0.000 0.480 254 F N 2.075 122.095 119.950 0.116 0.000 2.664 254 F HA 0.846 5.373 4.527 0.000 0.000 0.317 254 F C -0.809 175.140 175.800 0.249 0.000 1.108 254 F CA -1.191 56.947 58.000 0.230 0.000 0.957 254 F CB 1.910 40.942 39.000 0.053 0.000 1.365 254 F HN 0.386 nan 8.300 nan 0.000 0.475 255 Q N 0.384 120.443 119.800 0.433 0.000 2.345 255 Q HA 0.575 4.915 4.340 0.000 0.000 0.275 255 Q C -1.666 174.592 176.000 0.429 0.000 1.063 255 Q CA -1.098 54.893 55.803 0.313 0.000 0.819 255 Q CB 2.925 31.970 28.738 0.512 0.000 1.356 255 Q HN 0.798 nan 8.270 nan 0.000 0.418 256 T N 1.839 116.592 114.554 0.332 0.000 2.786 256 T HA 0.422 4.772 4.350 0.000 0.000 0.283 256 T C -0.854 174.010 174.700 0.273 0.000 0.992 256 T CA -0.597 61.693 62.100 0.317 0.000 0.954 256 T CB 0.461 69.479 68.868 0.251 0.000 0.934 256 T HN 0.366 nan 8.240 nan 0.000 0.440 257 H N 0.723 119.835 119.070 0.071 0.000 2.567 257 H HA 0.543 5.099 4.556 0.000 0.000 0.345 257 H C -0.552 174.800 175.328 0.039 0.000 1.169 257 H CA -1.022 55.056 56.048 0.051 0.000 1.227 257 H CB 1.852 31.642 29.762 0.047 0.000 1.607 257 H HN 0.263 nan 8.280 nan 0.000 0.534 258 V N 3.088 123.085 119.914 0.138 0.000 2.333 258 V HA -0.018 4.103 4.120 0.000 0.000 0.274 258 V C 1.219 177.373 176.094 0.101 0.000 1.028 258 V CA -0.247 62.109 62.300 0.094 0.000 0.851 258 V CB 1.046 32.905 31.823 0.060 0.000 1.000 258 V HN 0.626 nan 8.190 nan 0.000 0.456 259 V N 3.335 123.299 119.914 0.083 0.000 2.427 259 V HA -0.174 3.946 4.120 0.000 0.000 0.248 259 V C 1.878 178.007 176.094 0.059 0.000 1.051 259 V CA 2.151 64.489 62.300 0.064 0.000 1.048 259 V CB -0.501 31.346 31.823 0.038 0.000 0.666 259 V HN 0.915 nan 8.190 nan 0.000 0.456 260 D N -0.212 120.226 120.400 0.063 0.000 2.144 260 D HA -0.098 4.542 4.640 0.000 0.000 0.200 260 D C 2.328 178.667 176.300 0.065 0.000 0.978 260 D CA 1.107 55.143 54.000 0.060 0.000 0.833 260 D CB -0.110 40.732 40.800 0.071 0.000 0.961 260 D HN 0.320 nan 8.370 nan 0.000 0.470 261 R N -1.041 119.506 120.500 0.077 0.000 2.404 261 R HA 0.264 4.604 4.340 0.000 0.000 0.237 261 R C 0.809 177.148 176.300 0.065 0.000 0.907 261 R CA 0.419 56.565 56.100 0.076 0.000 1.063 261 R CB 0.966 31.326 30.300 0.100 0.000 1.134 261 R HN 0.146 nan 8.270 nan 0.000 0.529 262 G N 2.185 111.027 108.800 0.071 0.000 2.198 262 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 262 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 262 G C 0.215 175.155 174.900 0.066 0.000 1.025 262 G CA 0.775 45.922 45.100 0.078 0.000 0.769 262 G HN 0.421 nan 8.290 nan 0.000 0.507 263 T N -1.841 112.739 114.554 0.043 0.000 2.936 263 T HA 0.750 5.100 4.350 0.000 0.000 0.282 263 T C 0.457 175.094 174.700 -0.105 0.000 1.003 263 T CA -1.023 61.068 62.100 -0.014 0.000 1.005 263 T CB 2.156 71.019 68.868 -0.009 0.000 1.097 263 T HN 0.458 nan 8.240 nan 0.000 0.532 264 I N 1.688 122.137 120.570 -0.202 0.000 2.304 264 I HA 0.406 4.576 4.170 0.000 0.000 0.291 264 I C 1.242 177.268 176.117 -0.152 0.000 1.018 264 I CA -0.974 60.116 61.300 -0.351 0.000 1.260 264 I CB 1.299 39.046 38.000 -0.421 0.000 1.390 264 I HN 0.934 nan 8.210 nan 0.000 0.475 265 A N 7.471 130.241 122.820 -0.084 0.000 1.903 265 A HA 0.297 4.617 4.320 0.000 0.000 0.213 265 A C 0.940 178.553 177.584 0.049 0.000 1.185 265 A CA 0.932 52.971 52.037 0.003 0.000 0.628 265 A CB 0.174 19.199 19.000 0.041 0.000 0.830 265 A HN 0.624 nan 8.150 nan 0.000 0.446 266 I N 0.007 120.593 120.570 0.025 0.000 2.465 266 I HA 0.367 4.537 4.170 0.000 0.000 0.291 266 I C -0.834 175.211 176.117 -0.121 0.000 1.014 266 I CA -0.650 60.633 61.300 -0.029 0.000 1.093 266 I CB 1.920 39.941 38.000 0.035 0.000 1.267 266 I HN 0.186 nan 8.210 nan 0.000 0.431 267 N N 3.140 121.729 118.700 -0.186 0.000 2.831 267 N HA 0.379 5.119 4.740 0.000 0.000 0.276 267 N C -0.902 174.471 175.510 -0.228 0.000 1.416 267 N CA -0.795 52.144 53.050 -0.184 0.000 0.799 267 N CB 1.528 39.937 38.487 -0.130 0.000 1.554 267 N HN 0.568 nan 8.380 nan 0.000 0.541 268 N N -1.081 117.515 118.700 -0.175 0.000 2.705 268 N HA -0.164 4.576 4.740 0.000 0.000 0.255 268 N C -1.423 174.012 175.510 -0.125 0.000 1.008 268 N CA 0.978 53.959 53.050 -0.115 0.000 0.742 268 N CB -1.002 37.430 38.487 -0.092 0.000 0.906 268 N HN 0.592 nan 8.380 nan 0.000 0.541 269 A N -0.352 122.272 122.820 -0.327 0.000 2.435 269 A HA 0.973 5.293 4.320 0.000 0.000 0.304 269 A C -0.472 176.655 177.584 -0.762 0.000 1.064 269 A CA 0.093 51.734 52.037 -0.658 0.000 0.727 269 A CB 1.996 20.171 19.000 -1.375 0.000 1.284 269 A HN 0.683 nan 8.150 nan 0.000 0.415 270 A N 0.812 123.196 122.820 -0.727 0.000 2.610 270 A HA 0.792 5.112 4.320 0.000 0.000 0.291 270 A C -0.859 176.626 177.584 -0.165 0.000 1.086 270 A CA -0.246 51.418 52.037 -0.623 0.000 0.677 270 A CB 0.771 18.716 19.000 -1.759 0.000 1.278 270 A HN 1.867 nan 8.150 nan 0.000 0.414 271 I N -1.827 118.662 120.570 -0.135 0.000 2.740 271 I HA 0.840 5.010 4.170 0.000 0.000 0.303 271 I C -0.587 175.523 176.117 -0.013 0.000 1.044 271 I CA -0.980 60.190 61.300 -0.216 0.000 1.064 271 I CB 2.198 39.782 38.000 -0.694 0.000 1.249 271 I HN 0.569 nan 8.210 nan 0.000 0.433 272 K N 4.999 125.418 120.400 0.033 0.000 2.394 272 K HA 0.563 4.883 4.320 0.000 0.000 0.260 272 K C -1.205 175.427 176.600 0.054 0.000 0.967 272 K CA -0.529 55.802 56.287 0.073 0.000 0.855 272 K CB 1.311 33.847 32.500 0.060 0.000 1.101 272 K HN 0.696 nan 8.250 nan 0.000 0.433 273 L N 4.346 125.587 121.223 0.030 0.000 2.453 273 L HA 0.180 4.520 4.340 0.000 0.000 0.272 273 L C 0.103 176.917 176.870 -0.094 0.000 1.182 273 L CA -0.861 53.983 54.840 0.007 0.000 0.858 273 L CB 0.867 42.930 42.059 0.005 0.000 1.120 273 L HN 0.373 nan 8.230 nan 0.000 0.474 274 V N 2.548 122.331 119.914 -0.218 0.000 2.655 274 V HA 0.200 4.321 4.120 0.000 0.000 0.300 274 V C 1.045 177.015 176.094 -0.207 0.000 1.044 274 V CA -0.059 62.024 62.300 -0.362 0.000 1.095 274 V CB 0.888 32.272 31.823 -0.732 0.000 0.952 274 V HN 0.952 nan 8.190 nan 0.000 0.485 275 G N 2.380 111.081 108.800 -0.164 0.000 2.532 275 G HA2 0.446 4.406 3.960 0.000 0.000 0.291 275 G HA3 0.446 4.406 3.960 0.000 0.000 0.291 275 G C -0.837 174.014 174.900 -0.082 0.000 1.349 275 G CA -0.241 44.804 45.100 -0.092 0.000 1.038 275 G HN 0.671 nan 8.290 nan 0.000 0.518 276 D N 0.000 120.373 120.400 -0.045 0.000 6.856 276 D HA 0.000 4.640 4.640 0.000 0.000 0.175 276 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 276 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 276 D HN 0.000 nan 8.370 nan 0.000 0.683