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 2gra_1_D DATA FIRST_RESID -1 DATA SEQUENCE RGMSVGFIGA GQLAFALAKG FTAAGVLAAH KIMASSPDMD LATVSALRKM DATA SEQUENCE GVKLTPHNKE TVQHSDVLFL AVKPHIIPFI LDEIGADIED RHIVVScAAG DATA SEQUENCE VTISSIEKKL SAFRPAPRVI RcMTNTPVVV REGATVYATG THAQVEDGRL DATA SEQUENCE MEQLLSSVGF CTEVEEDLID AVTGLSGSGP AYAFTALDAL ADGGVKMGLP DATA SEQUENCE RRLAVRLGAQ ALLGAAKMLL HSEQHPGQLK DNVSSPGGAT IHALHVLESG DATA SEQUENCE GFRSLLINAV EASCIRTREL QSMADQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.281 176.300 -0.033 0.000 0.893 -1 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 -1 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 0 G N 1.035 109.807 108.800 -0.046 0.000 4.110 0 G HA2 0.242 4.201 3.960 -0.002 0.000 0.292 0 G HA3 0.242 4.201 3.960 -0.002 0.000 0.292 0 G C -0.038 174.818 174.900 -0.073 0.000 1.020 0 G CA -0.260 44.807 45.100 -0.054 0.000 0.808 0 G HN -0.060 nan 8.290 nan 0.000 0.474 1 M N 1.819 121.376 119.600 -0.072 0.000 2.235 1 M HA 0.570 5.048 4.480 -0.002 0.000 0.351 1 M C -0.817 175.427 176.300 -0.093 0.000 1.178 1 M CA 0.289 55.535 55.300 -0.090 0.000 1.143 1 M CB 1.083 33.629 32.600 -0.089 0.000 1.530 1 M HN -0.004 nan 8.290 nan 0.000 0.461 2 S N 3.287 118.918 115.700 -0.116 0.000 2.536 2 S HA 0.787 5.256 4.470 -0.002 0.000 0.298 2 S C -0.990 173.566 174.600 -0.074 0.000 1.083 2 S CA -0.861 57.263 58.200 -0.125 0.000 0.995 2 S CB 2.141 65.175 63.200 -0.276 0.000 1.058 2 S HN 0.628 nan 8.310 nan 0.000 0.488 3 V N 0.716 120.629 119.914 -0.001 0.000 2.914 3 V HA 0.966 5.085 4.120 -0.002 0.000 0.314 3 V C 0.316 176.447 176.094 0.061 0.000 1.084 3 V CA -0.621 61.674 62.300 -0.009 0.000 0.963 3 V CB 2.030 33.788 31.823 -0.109 0.000 1.025 3 V HN 1.059 nan 8.190 nan 0.000 0.432 4 G N 1.251 110.019 108.800 -0.053 0.000 2.706 4 G HA2 0.735 4.694 3.960 -0.002 0.000 0.297 4 G HA3 0.735 4.694 3.960 -0.002 0.000 0.297 4 G C -1.852 172.949 174.900 -0.166 0.000 1.403 4 G CA -0.430 44.663 45.100 -0.011 0.000 0.954 4 G HN 0.347 nan 8.290 nan 0.000 0.500 5 F N 1.505 121.553 119.950 0.164 0.000 2.467 5 F HA 0.480 5.005 4.527 -0.002 0.000 0.336 5 F C 0.148 176.007 175.800 0.098 0.000 1.123 5 F CA -1.159 56.938 58.000 0.162 0.000 0.964 5 F CB 2.090 41.148 39.000 0.097 0.000 1.136 5 F HN 0.075 nan 8.300 nan 0.000 0.447 6 I N 3.231 123.950 120.570 0.248 0.000 2.337 6 I HA 0.419 4.587 4.170 -0.002 0.000 0.291 6 I C 0.595 176.797 176.117 0.141 0.000 1.046 6 I CA -0.141 61.246 61.300 0.146 0.000 1.324 6 I CB 0.161 38.215 38.000 0.090 0.000 1.409 6 I HN 0.736 nan 8.210 nan 0.000 0.494 7 G N 4.758 113.620 108.800 0.104 0.000 3.153 7 G HA2 0.095 4.054 3.960 -0.002 0.000 0.686 7 G HA3 0.095 4.054 3.960 -0.002 0.000 0.686 7 G C 0.208 175.149 174.900 0.068 0.000 0.995 7 G CA -0.260 44.880 45.100 0.067 0.000 0.783 7 G HN 0.940 nan 8.290 nan 0.000 0.551 8 A N 2.177 125.014 122.820 0.028 0.000 3.789 8 A HA 1.039 5.358 4.320 -0.002 0.000 0.163 8 A C 2.310 179.878 177.584 -0.027 0.000 1.580 8 A CA 1.976 54.011 52.037 -0.004 0.000 0.919 8 A CB -0.689 18.305 19.000 -0.010 0.000 1.117 8 A HN 3.145 nan 8.150 nan 0.000 0.453 9 G N -2.957 105.823 108.800 -0.033 0.000 2.756 9 G HA2 -0.038 3.920 3.960 -0.002 0.000 0.678 9 G HA3 -0.038 3.920 3.960 -0.002 0.000 0.678 9 G C 0.125 175.003 174.900 -0.036 0.000 1.349 9 G CA 0.531 45.609 45.100 -0.037 0.000 0.847 9 G HN 0.788 nan 8.290 nan 0.000 0.548 10 Q N -0.675 119.107 119.800 -0.031 0.000 1.858 10 Q HA -0.101 4.238 4.340 -0.002 0.000 0.240 10 Q C 2.853 178.853 176.000 -0.001 0.000 1.014 10 Q CA 2.656 58.456 55.803 -0.005 0.000 0.884 10 Q CB -0.651 28.082 28.738 -0.008 0.000 0.957 10 Q HN 1.178 nan 8.270 nan 0.000 0.419 11 L N 0.199 121.401 121.223 -0.035 0.000 2.113 11 L HA -0.319 4.020 4.340 -0.002 0.000 0.221 11 L C 2.014 178.760 176.870 -0.207 0.000 1.084 11 L CA 2.564 57.356 54.840 -0.081 0.000 0.787 11 L CB -1.290 40.744 42.059 -0.042 0.000 0.893 11 L HN 0.389 nan 8.230 nan 0.000 0.440 12 A N -1.123 121.550 122.820 -0.245 0.000 1.851 12 A HA -0.318 4.000 4.320 -0.002 0.000 0.216 12 A C 2.276 179.514 177.584 -0.577 0.000 1.195 12 A CA 2.080 53.767 52.037 -0.582 0.000 0.622 12 A CB -1.310 17.475 19.000 -0.359 0.000 0.831 12 A HN 0.540 nan 8.150 nan 0.000 0.444 13 F N 1.022 120.748 119.950 -0.375 0.000 2.095 13 F HA -0.123 4.403 4.527 -0.002 0.000 0.298 13 F C 2.499 178.137 175.800 -0.269 0.000 1.104 13 F CA 1.251 59.087 58.000 -0.274 0.000 1.232 13 F CB -0.617 38.279 39.000 -0.173 0.000 0.987 13 F HN 0.295 nan 8.300 nan 0.000 0.475 14 A N 0.783 123.456 122.820 -0.246 0.000 1.852 14 A HA -0.235 4.083 4.320 -0.002 0.000 0.217 14 A C 2.131 179.413 177.584 -0.503 0.000 1.215 14 A CA 2.310 54.154 52.037 -0.323 0.000 0.641 14 A CB -1.429 17.473 19.000 -0.163 0.000 0.838 14 A HN 0.421 nan 8.150 nan 0.000 0.450 15 L N -0.438 120.468 121.223 -0.529 0.000 1.989 15 L HA -0.196 4.143 4.340 -0.002 0.000 0.211 15 L C 3.087 179.555 176.870 -0.671 0.000 1.071 15 L CA 2.095 56.462 54.840 -0.789 0.000 0.749 15 L CB -0.909 40.832 42.059 -0.530 0.000 0.890 15 L HN 0.465 nan 8.230 nan 0.000 0.431 16 A N -0.488 122.043 122.820 -0.482 0.000 1.896 16 A HA -0.389 3.930 4.320 -0.002 0.000 0.220 16 A C 2.440 179.882 177.584 -0.236 0.000 1.206 16 A CA 2.713 54.619 52.037 -0.219 0.000 0.647 16 A CB -0.713 18.074 19.000 -0.355 0.000 0.828 16 A HN 0.455 nan 8.150 nan 0.000 0.455 17 K N -1.203 118.888 120.400 -0.515 0.000 2.007 17 K HA -0.016 4.303 4.320 -0.002 0.000 0.206 17 K C 2.157 178.572 176.600 -0.308 0.000 1.047 17 K CA 1.316 57.329 56.287 -0.456 0.000 0.937 17 K CB -0.706 31.366 32.500 -0.713 0.000 0.718 17 K HN 0.347 nan 8.250 nan 0.000 0.438 18 G N 0.953 109.508 108.800 -0.409 0.000 2.574 18 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.220 18 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.220 18 G C 1.388 176.172 174.900 -0.194 0.000 1.173 18 G CA 1.330 46.221 45.100 -0.349 0.000 0.772 18 G HN 0.373 nan 8.290 nan 0.000 0.585 19 F N 1.070 120.983 119.950 -0.062 0.000 2.126 19 F HA -0.125 4.400 4.527 -0.002 0.000 0.299 19 F C 3.182 178.970 175.800 -0.021 0.000 1.096 19 F CA 1.223 59.211 58.000 -0.020 0.000 1.255 19 F CB -0.540 38.466 39.000 0.009 0.000 0.997 19 F HN 0.079 nan 8.300 nan 0.000 0.479 20 T N 0.110 114.741 114.554 0.128 0.000 2.643 20 T HA -0.191 4.158 4.350 -0.002 0.000 0.264 20 T C 2.278 176.993 174.700 0.024 0.000 1.045 20 T CA 1.277 63.411 62.100 0.056 0.000 1.155 20 T CB -0.746 68.119 68.868 -0.005 0.000 0.863 20 T HN 0.314 nan 8.240 nan 0.000 0.420 21 A N 1.672 124.482 122.820 -0.016 0.000 1.908 21 A HA 0.098 4.417 4.320 -0.002 0.000 0.218 21 A C 2.595 180.184 177.584 0.008 0.000 1.181 21 A CA 1.902 53.928 52.037 -0.019 0.000 0.627 21 A CB -1.157 17.813 19.000 -0.050 0.000 0.818 21 A HN 0.536 nan 8.150 nan 0.000 0.445 22 A N -1.573 121.263 122.820 0.028 0.000 2.178 22 A HA 0.318 4.637 4.320 -0.002 0.000 0.218 22 A C 1.966 179.584 177.584 0.058 0.000 1.157 22 A CA 1.461 53.530 52.037 0.053 0.000 0.689 22 A CB -1.229 17.829 19.000 0.097 0.000 0.787 22 A HN 2.039 nan 8.150 nan 0.000 0.465 23 G N -1.652 107.181 108.800 0.055 0.000 2.198 23 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.260 23 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.260 23 G C 0.772 175.704 174.900 0.054 0.000 1.025 23 G CA 0.538 45.664 45.100 0.044 0.000 0.769 23 G HN 0.746 nan 8.290 nan 0.000 0.507 24 V N -0.304 119.659 119.914 0.081 0.000 2.302 24 V HA 0.303 4.422 4.120 -0.002 0.000 0.243 24 V C 1.530 177.648 176.094 0.040 0.000 1.036 24 V CA 2.252 64.590 62.300 0.064 0.000 1.020 24 V CB -0.560 31.314 31.823 0.084 0.000 0.657 24 V HN 0.998 nan 8.190 nan 0.000 0.453 25 L N -2.938 118.320 121.223 0.058 0.000 2.479 25 L HA 0.959 5.298 4.340 -0.002 0.000 0.255 25 L C -0.526 176.393 176.870 0.082 0.000 1.026 25 L CA -1.106 53.770 54.840 0.059 0.000 0.842 25 L CB 1.726 43.809 42.059 0.040 0.000 1.444 25 L HN -0.048 nan 8.230 nan 0.000 0.409 26 A N 0.443 123.325 122.820 0.104 0.000 2.332 26 A HA 0.688 5.007 4.320 -0.002 0.000 0.258 26 A C 1.223 178.886 177.584 0.131 0.000 1.087 26 A CA 0.235 52.306 52.037 0.057 0.000 0.802 26 A CB 0.885 19.847 19.000 -0.063 0.000 1.042 26 A HN 1.197 nan 8.150 nan 0.000 0.489 27 A N 0.116 122.964 122.820 0.048 0.000 1.902 27 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 27 A C 1.704 179.413 177.584 0.208 0.000 1.181 27 A CA 1.845 53.944 52.037 0.103 0.000 0.623 27 A CB -1.372 17.652 19.000 0.041 0.000 0.818 27 A HN 1.132 nan 8.150 nan 0.000 0.443 28 H N -2.693 116.424 119.070 0.079 0.000 2.561 28 H HA 0.151 4.706 4.556 -0.002 0.000 0.278 28 H C 0.975 176.391 175.328 0.148 0.000 1.014 28 H CA 0.752 56.855 56.048 0.091 0.000 1.211 28 H CB 0.085 29.890 29.762 0.071 0.000 1.365 28 H HN 0.134 nan 8.280 nan 0.000 0.594 29 K N 1.089 121.767 120.400 0.464 0.000 2.417 29 K HA 0.251 4.569 4.320 -0.002 0.000 0.196 29 K C -0.044 176.754 176.600 0.331 0.000 1.023 29 K CA -0.032 56.423 56.287 0.279 0.000 1.122 29 K CB 0.395 33.027 32.500 0.220 0.000 0.850 29 K HN 0.422 nan 8.250 nan 0.000 0.521 30 I N 0.194 120.960 120.570 0.326 0.000 2.693 30 I HA 0.409 4.578 4.170 -0.002 0.000 0.303 30 I C -0.526 175.668 176.117 0.130 0.000 1.025 30 I CA -1.219 60.259 61.300 0.297 0.000 1.086 30 I CB 1.920 40.094 38.000 0.289 0.000 1.268 30 I HN -0.176 nan 8.210 nan 0.000 0.440 31 M N 3.967 123.619 119.600 0.088 0.000 2.446 31 M HA 0.812 5.291 4.480 -0.002 0.000 0.294 31 M C -1.845 174.530 176.300 0.126 0.000 1.158 31 M CA -0.143 55.100 55.300 -0.095 0.000 0.899 31 M CB 2.264 34.609 32.600 -0.426 0.000 1.687 31 M HN 0.694 nan 8.290 nan 0.000 0.455 32 A N 2.329 125.202 122.820 0.090 0.000 2.422 32 A HA 0.800 5.118 4.320 -0.002 0.000 0.302 32 A C -1.219 176.403 177.584 0.064 0.000 1.041 32 A CA -0.717 51.406 52.037 0.142 0.000 0.708 32 A CB 1.508 20.590 19.000 0.137 0.000 1.257 32 A HN 0.714 nan 8.150 nan 0.000 0.414 33 S N 1.766 117.511 115.700 0.075 0.000 2.465 33 S HA 0.396 4.865 4.470 -0.002 0.000 0.279 33 S C 0.572 175.182 174.600 0.015 0.000 1.201 33 S CA -0.074 58.145 58.200 0.033 0.000 1.053 33 S CB 0.696 63.926 63.200 0.050 0.000 0.953 33 S HN 1.105 nan 8.310 nan 0.000 0.488 34 S N 3.284 118.972 115.700 -0.020 0.000 3.158 34 S HA 0.254 4.723 4.470 -0.002 0.000 0.215 34 S C -1.599 172.983 174.600 -0.031 0.000 1.359 34 S CA -1.227 56.958 58.200 -0.025 0.000 0.974 34 S CB 0.304 63.481 63.200 -0.038 0.000 1.336 34 S HN 0.519 nan 8.310 nan 0.000 0.488 35 P HA 0.003 nan 4.420 nan 0.000 0.236 35 P C -0.092 177.202 177.300 -0.009 0.000 1.172 35 P CA 0.977 64.074 63.100 -0.004 0.000 0.759 35 P CB 0.031 31.737 31.700 0.010 0.000 0.843 36 D N -1.255 119.135 120.400 -0.016 0.000 2.648 36 D HA 0.269 4.907 4.640 -0.002 0.000 0.244 36 D C -1.202 175.084 176.300 -0.024 0.000 1.244 36 D CA -0.496 53.494 54.000 -0.017 0.000 0.772 36 D CB 1.471 42.264 40.800 -0.013 0.000 1.379 36 D HN -0.324 nan 8.370 nan 0.000 0.428 37 M N 2.691 122.277 119.600 -0.024 0.000 2.114 37 M HA 0.292 4.771 4.480 -0.002 0.000 0.332 37 M C -1.113 175.170 176.300 -0.029 0.000 1.014 37 M CA -0.490 54.794 55.300 -0.027 0.000 0.956 37 M CB 0.899 33.484 32.600 -0.025 0.000 1.551 37 M HN 0.383 nan 8.290 nan 0.000 0.427 38 D N 3.561 123.940 120.400 -0.036 0.000 2.934 38 D HA 0.239 4.877 4.640 -0.002 0.000 0.230 38 D C 0.343 176.611 176.300 -0.054 0.000 1.204 38 D CA -0.527 53.448 54.000 -0.043 0.000 0.873 38 D CB 1.365 42.137 40.800 -0.046 0.000 1.645 38 D HN 0.456 nan 8.370 nan 0.000 0.502 39 L N 1.481 122.671 121.223 -0.054 0.000 2.127 39 L HA -0.186 4.153 4.340 -0.002 0.000 0.211 39 L C 2.476 179.290 176.870 -0.093 0.000 1.089 39 L CA 1.867 56.670 54.840 -0.063 0.000 0.757 39 L CB -0.558 41.468 42.059 -0.056 0.000 0.899 39 L HN 0.647 nan 8.230 nan 0.000 0.434 40 A N 0.125 122.885 122.820 -0.101 0.000 2.404 40 A HA -0.229 4.089 4.320 -0.002 0.000 0.189 40 A C 2.235 179.702 177.584 -0.195 0.000 1.145 40 A CA 2.384 54.335 52.037 -0.143 0.000 0.839 40 A CB -1.259 17.669 19.000 -0.121 0.000 0.848 40 A HN 0.308 nan 8.150 nan 0.000 0.545 41 T N -0.276 114.173 114.554 -0.175 0.000 2.529 41 T HA -0.169 4.180 4.350 -0.002 0.000 0.261 41 T C 1.913 176.537 174.700 -0.128 0.000 1.110 41 T CA 2.321 64.311 62.100 -0.183 0.000 1.192 41 T CB -1.045 67.762 68.868 -0.102 0.000 0.864 41 T HN 0.245 nan 8.240 nan 0.000 0.407 42 V N 1.345 121.216 119.914 -0.072 0.000 2.225 42 V HA -0.275 3.844 4.120 -0.002 0.000 0.252 42 V C 2.670 178.743 176.094 -0.036 0.000 1.055 42 V CA 2.450 64.727 62.300 -0.039 0.000 1.032 42 V CB -1.429 30.373 31.823 -0.036 0.000 0.655 42 V HN 0.629 nan 8.190 nan 0.000 0.458 43 S N -0.219 115.451 115.700 -0.050 0.000 2.393 43 S HA -0.367 4.102 4.470 -0.002 0.000 0.235 43 S C 2.081 176.660 174.600 -0.036 0.000 1.061 43 S CA 2.771 60.946 58.200 -0.042 0.000 1.129 43 S CB -0.747 62.420 63.200 -0.055 0.000 1.011 43 S HN 0.811 nan 8.310 nan 0.000 0.436 44 A N 1.592 124.362 122.820 -0.083 0.000 1.881 44 A HA -0.157 4.161 4.320 -0.002 0.000 0.219 44 A C 2.290 179.921 177.584 0.078 0.000 1.215 44 A CA 2.153 54.147 52.037 -0.072 0.000 0.648 44 A CB -1.278 17.517 19.000 -0.341 0.000 0.832 44 A HN 0.627 nan 8.150 nan 0.000 0.455 45 L N -1.198 120.097 121.223 0.119 0.000 2.021 45 L HA -0.306 4.033 4.340 -0.002 0.000 0.215 45 L C 2.912 179.835 176.870 0.089 0.000 1.074 45 L CA 2.036 56.973 54.840 0.161 0.000 0.760 45 L CB -0.664 41.466 42.059 0.118 0.000 0.889 45 L HN 0.405 nan 8.230 nan 0.000 0.433 46 R N 0.442 120.972 120.500 0.050 0.000 2.103 46 R HA -0.216 4.123 4.340 -0.002 0.000 0.234 46 R C 2.335 178.659 176.300 0.040 0.000 1.132 46 R CA 1.941 58.062 56.100 0.035 0.000 0.925 46 R CB -0.505 29.805 30.300 0.016 0.000 0.842 46 R HN 0.382 nan 8.270 nan 0.000 0.430 47 K N 0.562 120.983 120.400 0.035 0.000 2.059 47 K HA -0.232 4.087 4.320 -0.002 0.000 0.212 47 K C 2.151 178.780 176.600 0.047 0.000 1.050 47 K CA 1.968 58.276 56.287 0.034 0.000 0.927 47 K CB -0.323 32.194 32.500 0.028 0.000 0.714 47 K HN 0.211 nan 8.250 nan 0.000 0.447 48 M N -0.401 119.245 119.600 0.076 0.000 2.195 48 M HA -0.199 4.279 4.480 -0.002 0.000 0.260 48 M C 1.049 177.377 176.300 0.046 0.000 1.066 48 M CA 2.143 57.488 55.300 0.074 0.000 1.089 48 M CB -0.034 32.631 32.600 0.109 0.000 1.377 48 M HN 0.511 nan 8.290 nan 0.000 0.411 49 G N -0.635 108.196 108.800 0.051 0.000 2.184 49 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.206 49 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.206 49 G C 0.035 174.982 174.900 0.077 0.000 0.995 49 G CA 0.096 45.226 45.100 0.050 0.000 0.651 49 G HN 0.464 nan 8.290 nan 0.000 0.511 50 V N 1.050 121.011 119.914 0.078 0.000 3.051 50 V HA 0.530 4.648 4.120 -0.002 0.000 0.306 50 V C 0.658 176.793 176.094 0.069 0.000 1.083 50 V CA -0.040 62.317 62.300 0.094 0.000 1.104 50 V CB 1.094 32.974 31.823 0.095 0.000 1.027 50 V HN 0.276 nan 8.190 nan 0.000 0.483 51 K N 5.660 126.086 120.400 0.045 0.000 2.172 51 K HA 0.604 4.923 4.320 -0.002 0.000 0.276 51 K C -1.199 175.382 176.600 -0.031 0.000 1.013 51 K CA -0.275 56.005 56.287 -0.012 0.000 0.913 51 K CB 1.188 33.639 32.500 -0.081 0.000 1.055 51 K HN 0.507 nan 8.250 nan 0.000 0.461 52 L N 1.711 122.919 121.223 -0.024 0.000 2.386 52 L HA 0.504 4.843 4.340 -0.002 0.000 0.271 52 L C -0.483 176.361 176.870 -0.043 0.000 0.993 52 L CA -0.767 54.059 54.840 -0.025 0.000 0.819 52 L CB 2.311 44.364 42.059 -0.011 0.000 1.294 52 L HN 0.581 nan 8.230 nan 0.000 0.414 53 T N 1.917 116.437 114.554 -0.056 0.000 2.952 53 T HA 0.344 4.693 4.350 -0.002 0.000 0.305 53 T C -2.299 172.299 174.700 -0.171 0.000 1.064 53 T CA -0.828 61.211 62.100 -0.103 0.000 1.008 53 T CB 2.645 71.489 68.868 -0.041 0.000 1.078 53 T HN 0.410 nan 8.240 nan 0.000 0.459 54 P HA 0.055 nan 4.420 nan 0.000 0.249 54 P C -0.391 176.700 177.300 -0.348 0.000 1.241 54 P CA 0.174 63.063 63.100 -0.351 0.000 0.781 54 P CB 0.130 31.601 31.700 -0.382 0.000 1.088 55 H N 0.559 119.641 119.070 0.021 0.000 2.595 55 H HA 0.250 4.805 4.556 -0.002 0.000 0.313 55 H C 1.113 176.454 175.328 0.023 0.000 1.023 55 H CA -0.660 55.402 56.048 0.022 0.000 1.218 55 H CB 0.691 30.465 29.762 0.021 0.000 1.403 55 H HN -0.028 nan 8.280 nan 0.000 0.477 56 N N 2.244 121.019 118.700 0.124 0.000 2.364 56 N HA -0.119 4.620 4.740 -0.002 0.000 0.183 56 N C 1.363 176.909 175.510 0.060 0.000 1.022 56 N CA 0.801 53.896 53.050 0.076 0.000 0.883 56 N CB 0.501 39.024 38.487 0.059 0.000 0.965 56 N HN 0.528 nan 8.380 nan 0.000 0.438 57 K N 1.216 121.660 120.400 0.073 0.000 2.007 57 K HA -0.060 4.259 4.320 -0.002 0.000 0.206 57 K C 1.852 178.491 176.600 0.065 0.000 1.047 57 K CA 0.653 56.967 56.287 0.044 0.000 0.937 57 K CB -0.113 32.407 32.500 0.034 0.000 0.718 57 K HN 0.181 nan 8.250 nan 0.000 0.438 58 E N 0.407 120.665 120.200 0.097 0.000 2.136 58 E HA -0.226 4.123 4.350 -0.002 0.000 0.202 58 E C 1.807 178.469 176.600 0.102 0.000 1.019 58 E CA 1.851 58.313 56.400 0.103 0.000 0.819 58 E CB 0.018 29.798 29.700 0.133 0.000 0.739 58 E HN 0.272 nan 8.360 nan 0.000 0.458 59 T N 0.369 114.973 114.554 0.083 0.000 2.529 59 T HA -0.211 4.137 4.350 -0.002 0.000 0.261 59 T C 1.970 176.740 174.700 0.117 0.000 1.110 59 T CA 2.053 64.203 62.100 0.083 0.000 1.192 59 T CB -0.592 68.314 68.868 0.063 0.000 0.864 59 T HN 0.034 nan 8.240 nan 0.000 0.407 60 V N 2.013 121.957 119.914 0.051 0.000 2.280 60 V HA -0.378 3.741 4.120 -0.002 0.000 0.258 60 V C 2.578 178.776 176.094 0.173 0.000 1.081 60 V CA 2.300 64.601 62.300 0.002 0.000 1.070 60 V CB -1.068 30.688 31.823 -0.113 0.000 0.666 60 V HN 0.582 nan 8.190 nan 0.000 0.450 61 Q N -0.970 118.922 119.800 0.152 0.000 2.084 61 Q HA -0.218 4.121 4.340 -0.002 0.000 0.202 61 Q C 2.308 178.395 176.000 0.144 0.000 0.978 61 Q CA 1.642 57.536 55.803 0.152 0.000 0.844 61 Q CB -0.383 28.419 28.738 0.105 0.000 0.898 61 Q HN 0.775 nan 8.270 nan 0.000 0.426 62 H N 0.864 119.972 119.070 0.062 0.000 2.563 62 H HA 0.046 4.601 4.556 -0.002 0.000 0.272 62 H C -0.369 174.983 175.328 0.039 0.000 1.005 62 H CA 0.797 56.868 56.048 0.038 0.000 1.171 62 H CB 0.305 30.089 29.762 0.036 0.000 1.351 62 H HN 0.135 nan 8.280 nan 0.000 0.602 63 S N -0.340 115.458 115.700 0.162 0.000 2.552 63 S HA 0.232 4.701 4.470 -0.002 0.000 0.314 63 S C -0.043 174.618 174.600 0.101 0.000 1.099 63 S CA -0.894 57.377 58.200 0.120 0.000 1.070 63 S CB 2.005 65.288 63.200 0.139 0.000 0.998 63 S HN -0.005 nan 8.310 nan 0.000 0.474 64 D N 1.692 122.069 120.400 -0.037 0.000 2.137 64 D HA 0.017 4.656 4.640 -0.002 0.000 0.202 64 D C 0.654 176.935 176.300 -0.032 0.000 0.970 64 D CA 0.936 54.876 54.000 -0.101 0.000 0.837 64 D CB 0.156 40.880 40.800 -0.127 0.000 0.981 64 D HN 0.473 nan 8.370 nan 0.000 0.475 65 V N 1.010 120.888 119.914 -0.059 0.000 2.435 65 V HA 0.467 4.586 4.120 -0.002 0.000 0.290 65 V C -1.417 174.578 176.094 -0.165 0.000 1.030 65 V CA -0.850 61.361 62.300 -0.148 0.000 0.881 65 V CB 1.491 33.179 31.823 -0.224 0.000 0.983 65 V HN -0.034 nan 8.190 nan 0.000 0.445 66 L N 7.551 128.628 121.223 -0.243 0.000 2.305 66 L HA 0.663 5.002 4.340 -0.002 0.000 0.284 66 L C -1.045 175.620 176.870 -0.341 0.000 1.013 66 L CA 0.081 54.793 54.840 -0.212 0.000 0.819 66 L CB 1.358 43.315 42.059 -0.170 0.000 1.227 66 L HN 0.610 nan 8.230 nan 0.000 0.417 67 F N 5.185 125.026 119.950 -0.182 0.000 2.420 67 F HA 0.449 4.974 4.527 -0.002 0.000 0.342 67 F C 0.095 175.922 175.800 0.046 0.000 1.113 67 F CA -0.529 57.433 58.000 -0.063 0.000 1.059 67 F CB 1.322 40.280 39.000 -0.069 0.000 1.128 67 F HN 0.209 nan 8.300 nan 0.000 0.475 68 L N 4.282 125.637 121.223 0.220 0.000 2.475 68 L HA 0.388 4.727 4.340 -0.002 0.000 0.253 68 L C 0.504 177.486 176.870 0.188 0.000 1.137 68 L CA -0.517 54.416 54.840 0.155 0.000 1.058 68 L CB 0.273 42.374 42.059 0.071 0.000 1.382 68 L HN 0.742 nan 8.230 nan 0.000 0.416 69 A N 2.612 125.580 122.820 0.247 0.000 3.033 69 A HA 0.491 4.810 4.320 -0.002 0.000 0.250 69 A C 0.258 177.895 177.584 0.088 0.000 1.633 69 A CA -0.141 52.005 52.037 0.181 0.000 1.290 69 A CB -0.428 18.691 19.000 0.198 0.000 1.048 69 A HN 0.352 nan 8.150 nan 0.000 0.648 70 V N -0.518 119.430 119.914 0.057 0.000 3.046 70 V HA 0.310 4.428 4.120 -0.002 0.000 0.316 70 V C 0.132 176.194 176.094 -0.053 0.000 1.104 70 V CA -1.401 60.901 62.300 0.004 0.000 1.006 70 V CB 1.765 33.593 31.823 0.009 0.000 1.058 70 V HN 0.573 nan 8.190 nan 0.000 0.440 71 K N 2.093 122.417 120.400 -0.128 0.000 2.436 71 K HA 0.135 4.454 4.320 -0.002 0.000 0.275 71 K C -1.848 174.572 176.600 -0.300 0.000 0.999 71 K CA -0.878 55.242 56.287 -0.279 0.000 0.980 71 K CB 0.233 32.438 32.500 -0.491 0.000 0.919 71 K HN 0.356 nan 8.250 nan 0.000 0.484 72 P HA -0.240 nan 4.420 nan 0.000 0.217 72 P C 0.654 177.903 177.300 -0.085 0.000 1.151 72 P CA 1.575 64.590 63.100 -0.141 0.000 0.849 72 P CB 0.028 31.667 31.700 -0.101 0.000 0.787 73 H N -2.635 116.419 119.070 -0.027 0.000 2.482 73 H HA 0.054 4.608 4.556 -0.002 0.000 0.286 73 H C 1.752 176.998 175.328 -0.136 0.000 1.017 73 H CA 0.510 56.538 56.048 -0.032 0.000 1.322 73 H CB -1.408 28.326 29.762 -0.046 0.000 1.426 73 H HN 0.036 nan 8.280 nan 0.000 0.546 74 I N 1.237 121.886 120.570 0.132 0.000 2.163 74 I HA -0.205 3.964 4.170 -0.002 0.000 0.240 74 I C 2.129 178.255 176.117 0.015 0.000 1.081 74 I CA 0.574 61.795 61.300 -0.132 0.000 1.353 74 I CB -0.781 37.166 38.000 -0.087 0.000 1.054 74 I HN 0.207 nan 8.210 nan 0.000 0.407 75 I N 1.240 121.838 120.570 0.047 0.000 2.419 75 I HA -0.312 3.857 4.170 -0.002 0.000 0.229 75 I C 0.047 176.271 176.117 0.177 0.000 0.948 75 I CA 2.533 63.886 61.300 0.088 0.000 1.247 75 I CB -3.037 34.999 38.000 0.060 0.000 0.956 75 I HN 0.124 nan 8.210 nan 0.000 0.388 76 P HA -0.226 nan 4.420 nan 0.000 0.222 76 P C 1.822 179.323 177.300 0.334 0.000 1.157 76 P CA 1.899 65.171 63.100 0.286 0.000 0.905 76 P CB -0.163 31.756 31.700 0.365 0.000 0.792 77 F N -1.185 118.798 119.950 0.055 0.000 2.000 77 F HA -0.155 4.370 4.527 -0.002 0.000 0.295 77 F C 2.478 178.299 175.800 0.034 0.000 1.159 77 F CA 0.735 58.763 58.000 0.047 0.000 1.171 77 F CB -1.790 37.241 39.000 0.052 0.000 0.971 77 F HN -0.202 nan 8.300 nan 0.000 0.479 78 I N 0.174 120.909 120.570 0.274 0.000 2.130 78 I HA -0.347 3.822 4.170 -0.002 0.000 0.241 78 I C 2.550 178.704 176.117 0.062 0.000 1.023 78 I CA 1.446 62.823 61.300 0.127 0.000 1.293 78 I CB -1.716 36.334 38.000 0.084 0.000 1.001 78 I HN 0.179 nan 8.210 nan 0.000 0.407 79 L N 0.787 122.048 121.223 0.064 0.000 2.123 79 L HA -0.286 4.052 4.340 -0.002 0.000 0.217 79 L C 2.203 179.040 176.870 -0.055 0.000 1.081 79 L CA 2.083 56.925 54.840 0.004 0.000 0.772 79 L CB -0.799 41.289 42.059 0.048 0.000 0.890 79 L HN 0.361 nan 8.230 nan 0.000 0.437 80 D N -1.495 118.916 120.400 0.017 0.000 2.154 80 D HA -0.183 4.456 4.640 -0.002 0.000 0.211 80 D C 1.847 178.135 176.300 -0.020 0.000 0.977 80 D CA 1.073 55.097 54.000 0.041 0.000 0.869 80 D CB -0.331 40.538 40.800 0.115 0.000 1.022 80 D HN 0.477 nan 8.370 nan 0.000 0.461 81 E N 0.542 120.759 120.200 0.028 0.000 2.200 81 E HA -0.237 4.111 4.350 -0.002 0.000 0.211 81 E C 1.701 178.281 176.600 -0.033 0.000 1.048 81 E CA 1.361 57.776 56.400 0.025 0.000 0.851 81 E CB 0.076 29.807 29.700 0.052 0.000 0.747 81 E HN 0.167 nan 8.360 nan 0.000 0.462 82 I N -0.212 120.298 120.570 -0.100 0.000 3.708 82 I HA 0.067 4.236 4.170 -0.002 0.000 0.302 82 I C 2.468 178.385 176.117 -0.333 0.000 1.255 82 I CA 0.883 62.088 61.300 -0.158 0.000 1.362 82 I CB -1.155 36.767 38.000 -0.130 0.000 1.100 82 I HN 0.194 nan 8.210 nan 0.000 0.434 83 G N 1.684 110.152 108.800 -0.554 0.000 2.562 83 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.223 83 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.223 83 G C 1.748 175.831 174.900 -1.362 0.000 1.102 83 G CA 1.305 45.691 45.100 -1.191 0.000 0.742 83 G HN 0.472 nan 8.290 nan 0.000 0.587 84 A N 1.362 123.765 122.820 -0.694 0.000 1.832 84 A HA 0.004 4.323 4.320 -0.002 0.000 0.214 84 A C 2.025 179.588 177.584 -0.035 0.000 1.204 84 A CA 1.713 53.736 52.037 -0.024 0.000 0.606 84 A CB -0.452 18.655 19.000 0.179 0.000 0.849 84 A HN 0.314 nan 8.150 nan 0.000 0.445 85 D N -0.024 120.335 120.400 -0.068 0.000 2.357 85 D HA -0.103 4.536 4.640 -0.002 0.000 0.216 85 D C 0.922 177.197 176.300 -0.042 0.000 0.973 85 D CA 0.478 54.457 54.000 -0.035 0.000 0.912 85 D CB -0.512 40.263 40.800 -0.043 0.000 0.900 85 D HN 0.542 nan 8.370 nan 0.000 0.501 86 I N 1.545 122.046 120.570 -0.116 0.000 2.683 86 I HA -0.098 4.070 4.170 -0.002 0.000 0.286 86 I C 0.770 176.961 176.117 0.124 0.000 1.175 86 I CA 0.151 61.398 61.300 -0.088 0.000 1.429 86 I CB 0.632 38.545 38.000 -0.146 0.000 1.371 86 I HN -0.172 nan 8.210 nan 0.000 0.569 87 E N 5.542 125.997 120.200 0.426 0.000 3.262 87 E HA 0.169 4.517 4.350 -0.002 0.000 0.257 87 E C -0.019 176.643 176.600 0.103 0.000 1.195 87 E CA -0.517 56.004 56.400 0.201 0.000 1.160 87 E CB 0.413 30.146 29.700 0.054 0.000 1.416 87 E HN 0.627 nan 8.360 nan 0.000 0.630 88 D N 0.186 120.587 120.400 0.003 0.000 2.262 88 D HA -0.039 4.599 4.640 -0.002 0.000 0.212 88 D C 1.925 178.196 176.300 -0.048 0.000 0.964 88 D CA 0.519 54.510 54.000 -0.014 0.000 0.875 88 D CB 0.127 40.910 40.800 -0.027 0.000 0.996 88 D HN 0.362 nan 8.370 nan 0.000 0.497 89 R N 0.770 121.195 120.500 -0.126 0.000 2.081 89 R HA -0.082 4.257 4.340 -0.002 0.000 0.235 89 R C 0.750 176.965 176.300 -0.143 0.000 1.131 89 R CA 0.645 56.646 56.100 -0.164 0.000 0.960 89 R CB -1.042 29.112 30.300 -0.243 0.000 0.856 89 R HN 0.154 nan 8.270 nan 0.000 0.436 90 H N 1.363 120.392 119.070 -0.069 0.000 3.193 90 H HA -0.024 4.530 4.556 -0.002 0.000 0.306 90 H C -0.005 175.264 175.328 -0.099 0.000 0.960 90 H CA 0.766 56.763 56.048 -0.086 0.000 1.375 90 H CB 0.253 29.968 29.762 -0.077 0.000 1.321 90 H HN 0.240 nan 8.280 nan 0.000 0.578 91 I N 3.852 124.428 120.570 0.009 0.000 2.418 91 I HA 0.136 4.305 4.170 -0.002 0.000 0.287 91 I C -0.216 175.811 176.117 -0.150 0.000 1.008 91 I CA -0.777 60.471 61.300 -0.087 0.000 1.104 91 I CB 1.897 39.810 38.000 -0.146 0.000 1.264 91 I HN 0.115 nan 8.210 nan 0.000 0.438 92 V N 6.851 126.676 119.914 -0.148 0.000 2.347 92 V HA 0.348 4.467 4.120 -0.002 0.000 0.280 92 V C -0.020 175.940 176.094 -0.222 0.000 1.021 92 V CA -0.739 61.447 62.300 -0.190 0.000 0.847 92 V CB 1.562 33.308 31.823 -0.129 0.000 0.990 92 V HN 0.509 nan 8.190 nan 0.000 0.444 93 V N 1.968 121.674 119.914 -0.347 0.000 2.350 93 V HA 0.750 4.869 4.120 -0.002 0.000 0.285 93 V C -0.036 175.968 176.094 -0.151 0.000 1.014 93 V CA -0.362 61.753 62.300 -0.308 0.000 0.831 93 V CB 1.337 32.819 31.823 -0.568 0.000 1.000 93 V HN 0.737 nan 8.190 nan 0.000 0.433 94 S N 4.398 120.078 115.700 -0.033 0.000 2.478 94 S HA 0.670 5.138 4.470 -0.002 0.000 0.312 94 S C -0.342 174.308 174.600 0.083 0.000 1.094 94 S CA -0.403 57.822 58.200 0.043 0.000 1.081 94 S CB 0.692 63.903 63.200 0.018 0.000 1.007 94 S HN 1.019 nan 8.310 nan 0.000 0.475 95 c N 4.236 122.915 118.600 0.132 0.000 2.301 95 c HA 0.973 5.542 4.570 -0.002 0.000 0.323 95 c C 0.097 174.233 174.090 0.075 0.000 1.265 95 c CA -0.709 55.689 56.329 0.115 0.000 1.503 95 c CB -0.566 42.041 42.510 0.161 0.000 2.195 95 c HN 1.046 nan 8.230 nan 0.000 0.477 96 A N 2.267 125.113 122.820 0.044 0.000 2.549 96 A HA 0.716 5.035 4.320 -0.002 0.000 0.306 96 A C -0.287 177.302 177.584 0.009 0.000 1.053 96 A CA 0.106 52.151 52.037 0.014 0.000 0.892 96 A CB -0.239 18.763 19.000 0.003 0.000 1.329 96 A HN 1.918 nan 8.150 nan 0.000 0.388 97 A N 1.227 124.047 122.820 0.000 0.000 2.586 97 A HA 0.516 4.835 4.320 -0.002 0.000 0.231 97 A C 1.951 179.538 177.584 0.005 0.000 1.055 97 A CA 1.665 53.704 52.037 0.003 0.000 0.756 97 A CB -0.424 18.574 19.000 -0.003 0.000 0.988 97 A HN 3.005 nan 8.150 nan 0.000 0.509 98 G N 0.302 109.108 108.800 0.011 0.000 5.229 98 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.250 98 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.250 98 G C 0.643 175.553 174.900 0.018 0.000 1.380 98 G CA 0.405 45.514 45.100 0.015 0.000 0.933 98 G HN 1.963 nan 8.290 nan 0.000 0.731 99 V N 3.393 123.319 119.914 0.019 0.000 2.890 99 V HA 0.118 4.236 4.120 -0.002 0.000 0.294 99 V C 1.233 177.339 176.094 0.021 0.000 1.165 99 V CA 1.582 63.897 62.300 0.023 0.000 1.302 99 V CB -0.387 31.450 31.823 0.023 0.000 0.820 99 V HN 0.760 nan 8.190 nan 0.000 0.468 100 T N 6.476 121.042 114.554 0.020 0.000 2.899 100 T HA 0.397 4.745 4.350 -0.002 0.000 0.284 100 T C 1.369 176.073 174.700 0.008 0.000 1.004 100 T CA -0.781 61.327 62.100 0.014 0.000 1.043 100 T CB 1.594 70.470 68.868 0.013 0.000 1.013 100 T HN 0.341 nan 8.240 nan 0.000 0.518 101 I N 1.456 122.025 120.570 -0.001 0.000 2.058 101 I HA -0.200 3.968 4.170 -0.002 0.000 0.235 101 I C 2.776 178.882 176.117 -0.019 0.000 1.053 101 I CA 1.620 62.911 61.300 -0.015 0.000 1.313 101 I CB -1.315 36.669 38.000 -0.026 0.000 1.039 101 I HN 0.803 nan 8.210 nan 0.000 0.396 102 S N 1.218 116.907 115.700 -0.019 0.000 2.414 102 S HA -0.318 4.150 4.470 -0.002 0.000 0.238 102 S C 2.343 176.946 174.600 0.004 0.000 1.055 102 S CA 3.634 61.826 58.200 -0.014 0.000 1.174 102 S CB -0.748 62.448 63.200 -0.006 0.000 1.087 102 S HN 0.641 nan 8.310 nan 0.000 0.428 103 S N 1.331 117.039 115.700 0.014 0.000 2.392 103 S HA -0.154 4.314 4.470 -0.002 0.000 0.232 103 S C 1.876 176.496 174.600 0.032 0.000 1.041 103 S CA 1.782 59.998 58.200 0.027 0.000 1.026 103 S CB -1.031 62.188 63.200 0.031 0.000 0.845 103 S HN 0.650 nan 8.310 nan 0.000 0.465 104 I N 1.876 122.459 120.570 0.022 0.000 2.286 104 I HA -0.135 4.034 4.170 -0.002 0.000 0.245 104 I C 2.883 179.017 176.117 0.028 0.000 1.104 104 I CA 1.545 62.858 61.300 0.022 0.000 1.397 104 I CB -0.384 37.619 38.000 0.006 0.000 1.072 104 I HN 0.380 nan 8.210 nan 0.000 0.417 105 E N 1.168 121.380 120.200 0.020 0.000 2.031 105 E HA -0.192 4.156 4.350 -0.002 0.000 0.193 105 E C 0.952 177.596 176.600 0.075 0.000 0.994 105 E CA 0.914 57.338 56.400 0.040 0.000 0.800 105 E CB -0.139 29.559 29.700 -0.003 0.000 0.752 105 E HN 0.402 nan 8.360 nan 0.000 0.447 106 K N 1.128 121.564 120.400 0.060 0.000 2.978 106 K HA 0.012 4.331 4.320 -0.002 0.000 0.261 106 K C 0.577 177.228 176.600 0.085 0.000 1.181 106 K CA 0.326 56.654 56.287 0.068 0.000 1.164 106 K CB 0.191 32.720 32.500 0.048 0.000 1.331 106 K HN -0.006 nan 8.250 nan 0.000 0.266 107 K N -0.531 119.941 120.400 0.120 0.000 2.803 107 K HA 0.087 4.405 4.320 -0.002 0.000 0.166 107 K C 1.147 177.909 176.600 0.270 0.000 1.975 107 K CA 0.181 56.566 56.287 0.163 0.000 1.390 107 K CB 0.150 32.716 32.500 0.110 0.000 2.217 107 K HN 0.122 nan 8.250 nan 0.000 0.591 108 L N 1.259 122.587 121.223 0.175 0.000 2.446 108 L HA 0.102 4.441 4.340 -0.002 0.000 0.219 108 L C 1.875 178.902 176.870 0.261 0.000 1.116 108 L CA 0.571 55.508 54.840 0.161 0.000 0.844 108 L CB -0.007 42.070 42.059 0.030 0.000 0.970 108 L HN -0.014 nan 8.230 nan 0.000 0.457 109 S N 0.761 116.585 115.700 0.206 0.000 2.402 109 S HA -0.085 4.384 4.470 -0.002 0.000 0.229 109 S C 1.979 176.672 174.600 0.154 0.000 1.021 109 S CA 1.042 59.343 58.200 0.167 0.000 0.974 109 S CB -0.195 63.088 63.200 0.138 0.000 0.800 109 S HN 0.450 nan 8.310 nan 0.000 0.484 110 A N -0.034 122.894 122.820 0.180 0.000 2.263 110 A HA 0.321 4.640 4.320 -0.002 0.000 0.205 110 A C 0.423 177.888 177.584 -0.199 0.000 1.226 110 A CA 0.670 52.709 52.037 0.005 0.000 0.810 110 A CB -0.500 18.483 19.000 -0.029 0.000 0.784 110 A HN 0.379 nan 8.150 nan 0.000 0.486 111 F N -2.009 117.946 119.950 0.008 0.000 3.309 111 F HA 0.403 4.928 4.527 -0.002 0.000 0.220 111 F C 0.437 176.238 175.800 0.001 0.000 1.538 111 F CA -1.085 56.918 58.000 0.005 0.000 0.995 111 F CB -0.230 38.775 39.000 0.007 0.000 1.917 111 F HN -0.266 nan 8.300 nan 0.000 0.291 112 R N 1.992 122.652 120.500 0.266 0.000 2.547 112 R HA -0.050 4.289 4.340 -0.002 0.000 0.269 112 R C -1.925 174.418 176.300 0.072 0.000 0.968 112 R CA -0.326 55.846 56.100 0.120 0.000 1.101 112 R CB -0.546 29.806 30.300 0.087 0.000 0.898 112 R HN 0.177 nan 8.270 nan 0.000 0.416 113 P HA -0.174 nan 4.420 nan 0.000 0.208 113 P C -0.304 176.920 177.300 -0.127 0.000 1.180 113 P CA 1.780 64.853 63.100 -0.045 0.000 0.935 113 P CB 0.220 31.882 31.700 -0.063 0.000 0.785 114 A N -0.924 121.771 122.820 -0.209 0.000 2.328 114 A HA 0.509 4.828 4.320 -0.002 0.000 0.318 114 A C -2.585 174.959 177.584 -0.068 0.000 1.347 114 A CA -1.479 50.260 52.037 -0.497 0.000 0.842 114 A CB 0.169 18.716 19.000 -0.756 0.000 1.148 114 A HN 0.016 nan 8.150 nan 0.000 0.499 115 P HA 0.216 nan 4.420 nan 0.000 0.276 115 P C -0.504 176.912 177.300 0.193 0.000 1.253 115 P CA 0.092 63.309 63.100 0.195 0.000 0.766 115 P CB 0.486 32.287 31.700 0.167 0.000 0.845 116 R N 2.511 123.065 120.500 0.090 0.000 2.248 116 R HA 0.412 4.751 4.340 -0.002 0.000 0.337 116 R C -0.622 175.670 176.300 -0.013 0.000 1.085 116 R CA -0.435 55.690 56.100 0.041 0.000 0.934 116 R CB 0.291 30.596 30.300 0.008 0.000 1.034 116 R HN 0.223 nan 8.270 nan 0.000 0.465 117 V N 5.383 125.277 119.914 -0.033 0.000 2.686 117 V HA 0.442 4.561 4.120 -0.002 0.000 0.306 117 V C -0.527 175.524 176.094 -0.071 0.000 1.065 117 V CA -0.864 61.398 62.300 -0.062 0.000 0.894 117 V CB 2.275 34.069 31.823 -0.049 0.000 1.004 117 V HN 0.560 nan 8.190 nan 0.000 0.424 118 I N 3.701 124.217 120.570 -0.090 0.000 2.509 118 I HA 0.545 4.714 4.170 -0.002 0.000 0.293 118 I C 0.064 176.165 176.117 -0.027 0.000 1.020 118 I CA -0.789 60.469 61.300 -0.069 0.000 1.088 118 I CB 1.803 39.716 38.000 -0.144 0.000 1.267 118 I HN 0.573 nan 8.210 nan 0.000 0.430 119 R N 3.778 124.297 120.500 0.032 0.000 2.234 119 R HA 0.417 4.755 4.340 -0.002 0.000 0.324 119 R C -0.570 175.790 176.300 0.099 0.000 1.054 119 R CA -0.142 55.988 56.100 0.050 0.000 0.912 119 R CB 0.920 31.248 30.300 0.047 0.000 1.030 119 R HN 0.868 nan 8.270 nan 0.000 0.455 120 c N 5.443 124.099 118.600 0.094 0.000 2.397 120 c HA 0.843 5.411 4.570 -0.002 0.000 0.343 120 c C -0.824 173.335 174.090 0.116 0.000 1.188 120 c CA -0.741 55.671 56.329 0.138 0.000 1.992 120 c CB 1.186 43.801 42.510 0.175 0.000 2.358 120 c HN 0.911 nan 8.230 nan 0.000 0.518 121 M N 5.239 124.908 119.600 0.115 0.000 2.310 121 M HA 0.481 4.960 4.480 -0.002 0.000 0.242 121 M C -0.229 176.109 176.300 0.063 0.000 1.000 121 M CA 0.110 55.455 55.300 0.075 0.000 0.970 121 M CB 1.080 33.708 32.600 0.046 0.000 2.191 121 M HN 1.123 nan 8.290 nan 0.000 0.470 122 T N 0.956 115.542 114.554 0.054 0.000 2.565 122 T HA 0.959 5.308 4.350 -0.002 0.000 0.266 122 T C -0.692 174.010 174.700 0.003 0.000 0.905 122 T CA -0.403 61.717 62.100 0.033 0.000 1.122 122 T CB 1.351 70.241 68.868 0.036 0.000 1.437 122 T HN 0.803 nan 8.240 nan 0.000 0.506 123 N N -1.475 117.216 118.700 -0.015 0.000 2.934 123 N HA 0.356 5.094 4.740 -0.002 0.000 0.253 123 N C 0.711 176.197 175.510 -0.039 0.000 1.466 123 N CA -0.273 52.755 53.050 -0.037 0.000 0.858 123 N CB 0.189 38.639 38.487 -0.061 0.000 1.459 123 N HN 0.645 nan 8.380 nan 0.000 0.532 124 T N -2.699 111.839 114.554 -0.028 0.000 2.759 124 T HA -0.047 4.302 4.350 -0.002 0.000 0.269 124 T C -1.197 173.498 174.700 -0.009 0.000 1.042 124 T CA 1.508 63.605 62.100 -0.005 0.000 1.140 124 T CB -1.454 67.448 68.868 0.058 0.000 0.864 124 T HN 0.422 nan 8.240 nan 0.000 0.455 125 P HA -0.082 nan 4.420 nan 0.000 0.221 125 P C 1.440 178.723 177.300 -0.028 0.000 1.140 125 P CA 0.370 63.472 63.100 0.004 0.000 0.797 125 P CB -0.423 31.272 31.700 -0.007 0.000 0.756 126 V N -0.691 119.183 119.914 -0.067 0.000 2.469 126 V HA -0.213 3.905 4.120 -0.002 0.000 0.251 126 V C 2.252 178.244 176.094 -0.169 0.000 1.064 126 V CA 1.804 64.025 62.300 -0.133 0.000 1.066 126 V CB -0.956 30.750 31.823 -0.196 0.000 0.667 126 V HN 0.042 nan 8.190 nan 0.000 0.461 127 V N -1.105 118.726 119.914 -0.137 0.000 2.720 127 V HA -0.099 4.020 4.120 -0.002 0.000 0.256 127 V C 1.873 177.907 176.094 -0.101 0.000 1.082 127 V CA 1.573 63.781 62.300 -0.154 0.000 1.101 127 V CB -0.341 31.440 31.823 -0.071 0.000 0.693 127 V HN 0.430 nan 8.190 nan 0.000 0.479 128 V N 0.584 120.464 119.914 -0.056 0.000 3.085 128 V HA 0.363 4.481 4.120 -0.002 0.000 0.345 128 V C 1.116 177.194 176.094 -0.025 0.000 1.397 128 V CA -0.210 62.074 62.300 -0.027 0.000 1.165 128 V CB -0.910 30.917 31.823 0.007 0.000 1.153 128 V HN 0.660 nan 8.190 nan 0.000 0.495 129 R N 0.580 121.049 120.500 -0.052 0.000 3.641 129 R HA -0.161 4.178 4.340 -0.002 0.000 0.286 129 R C 0.144 176.445 176.300 0.002 0.000 1.153 129 R CA 0.979 57.059 56.100 -0.034 0.000 0.775 129 R CB -1.307 28.984 30.300 -0.015 0.000 1.215 129 R HN 0.482 nan 8.270 nan 0.000 0.474 130 E N -0.625 119.576 120.200 0.002 0.000 2.714 130 E HA 0.147 4.495 4.350 -0.002 0.000 0.219 130 E C 0.967 177.584 176.600 0.029 0.000 0.979 130 E CA 0.561 56.977 56.400 0.027 0.000 1.092 130 E CB 0.872 30.588 29.700 0.027 0.000 1.049 130 E HN 0.461 nan 8.360 nan 0.000 0.487 131 G N 0.915 109.722 108.800 0.011 0.000 2.699 131 G HA2 0.348 4.307 3.960 -0.002 0.000 0.246 131 G HA3 0.348 4.307 3.960 -0.002 0.000 0.246 131 G C -0.241 174.700 174.900 0.069 0.000 1.219 131 G CA 0.169 45.277 45.100 0.013 0.000 0.866 131 G HN 0.142 nan 8.290 nan 0.000 0.572 132 A N 0.027 122.892 122.820 0.075 0.000 2.360 132 A HA 0.638 4.956 4.320 -0.002 0.000 0.309 132 A C 0.048 177.689 177.584 0.095 0.000 1.311 132 A CA -0.290 51.843 52.037 0.160 0.000 0.805 132 A CB 1.228 20.322 19.000 0.157 0.000 1.144 132 A HN 0.904 nan 8.150 nan 0.000 0.486 133 T N 1.291 115.867 114.554 0.036 0.000 2.856 133 T HA 0.635 4.984 4.350 -0.002 0.000 0.283 133 T C -1.025 173.613 174.700 -0.103 0.000 1.008 133 T CA -0.430 61.668 62.100 -0.003 0.000 0.997 133 T CB 1.161 70.056 68.868 0.044 0.000 0.992 133 T HN 1.238 nan 8.240 nan 0.000 0.454 134 V N 6.294 126.180 119.914 -0.046 0.000 2.876 134 V HA 0.907 5.026 4.120 -0.002 0.000 0.312 134 V C -1.816 174.267 176.094 -0.019 0.000 1.085 134 V CA -0.742 61.480 62.300 -0.130 0.000 0.945 134 V CB 1.918 33.677 31.823 -0.106 0.000 1.017 134 V HN 0.986 nan 8.190 nan 0.000 0.428 135 Y N 3.267 123.541 120.300 -0.043 0.000 2.609 135 Y HA 0.949 5.498 4.550 -0.002 0.000 0.342 135 Y C -0.573 175.312 175.900 -0.025 0.000 1.058 135 Y CA -1.130 56.956 58.100 -0.024 0.000 1.055 135 Y CB 1.646 40.092 38.460 -0.023 0.000 1.292 135 Y HN 0.868 nan 8.280 nan 0.000 0.476 136 A N 1.501 124.494 122.820 0.289 0.000 2.335 136 A HA 0.538 4.857 4.320 -0.002 0.000 0.304 136 A C -0.558 177.146 177.584 0.201 0.000 1.118 136 A CA -0.722 51.421 52.037 0.178 0.000 0.757 136 A CB 0.840 19.882 19.000 0.070 0.000 1.188 136 A HN 0.843 nan 8.150 nan 0.000 0.460 137 T N 2.398 117.074 114.554 0.203 0.000 2.834 137 T HA 0.446 4.795 4.350 -0.002 0.000 0.298 137 T C 1.061 175.775 174.700 0.024 0.000 0.966 137 T CA 0.904 63.063 62.100 0.097 0.000 1.141 137 T CB 0.050 68.982 68.868 0.107 0.000 0.905 137 T HN 1.009 nan 8.240 nan 0.000 0.535 138 G N 3.568 112.357 108.800 -0.019 0.000 2.653 138 G HA2 0.209 4.168 3.960 -0.002 0.000 0.265 138 G HA3 0.209 4.168 3.960 -0.002 0.000 0.265 138 G C 1.237 176.084 174.900 -0.089 0.000 1.237 138 G CA -0.213 44.851 45.100 -0.059 0.000 0.946 138 G HN 0.744 nan 8.290 nan 0.000 0.522 139 T N 0.131 114.572 114.554 -0.188 0.000 2.674 139 T HA -0.101 4.248 4.350 -0.002 0.000 0.265 139 T C 1.552 176.132 174.700 -0.200 0.000 1.039 139 T CA 1.469 63.410 62.100 -0.265 0.000 1.150 139 T CB -0.239 68.331 68.868 -0.496 0.000 0.864 139 T HN 0.525 nan 8.240 nan 0.000 0.427 140 H N 0.481 119.548 119.070 -0.004 0.000 2.520 140 H HA 0.613 5.168 4.556 -0.002 0.000 0.284 140 H C 0.542 175.860 175.328 -0.017 0.000 1.037 140 H CA -0.654 55.390 56.048 -0.008 0.000 1.168 140 H CB -0.496 29.264 29.762 -0.005 0.000 1.497 140 H HN 0.281 nan 8.280 nan 0.000 0.547 141 A N 1.754 124.594 122.820 0.033 0.000 2.347 141 A HA 0.197 4.515 4.320 -0.002 0.000 0.287 141 A C 0.755 178.339 177.584 0.001 0.000 1.199 141 A CA -0.452 51.585 52.037 -0.001 0.000 0.851 141 A CB 0.494 19.472 19.000 -0.036 0.000 1.118 141 A HN 0.351 nan 8.150 nan 0.000 0.525 142 Q N 1.180 120.978 119.800 -0.004 0.000 2.669 142 Q HA 0.109 4.448 4.340 -0.002 0.000 0.257 142 Q C 1.056 177.046 176.000 -0.016 0.000 1.187 142 Q CA 0.232 56.031 55.803 -0.006 0.000 1.136 142 Q CB -0.075 28.654 28.738 -0.014 0.000 2.646 142 Q HN 0.516 nan 8.270 nan 0.000 0.592 143 V N -0.520 119.383 119.914 -0.018 0.000 2.602 143 V HA -0.097 4.022 4.120 -0.002 0.000 0.235 143 V C 1.839 177.914 176.094 -0.033 0.000 1.087 143 V CA 0.682 62.972 62.300 -0.016 0.000 1.117 143 V CB -0.356 31.463 31.823 -0.007 0.000 0.820 143 V HN 0.601 nan 8.190 nan 0.000 0.490 144 E N 0.642 120.821 120.200 -0.034 0.000 2.393 144 E HA -0.226 4.122 4.350 -0.002 0.000 0.201 144 E C 1.589 178.148 176.600 -0.068 0.000 1.025 144 E CA 0.934 57.307 56.400 -0.044 0.000 0.856 144 E CB -0.201 29.476 29.700 -0.040 0.000 0.771 144 E HN 0.580 nan 8.360 nan 0.000 0.526 145 D N -0.819 119.535 120.400 -0.077 0.000 2.075 145 D HA -0.100 4.538 4.640 -0.002 0.000 0.196 145 D C 1.853 178.055 176.300 -0.163 0.000 0.985 145 D CA 1.523 55.456 54.000 -0.111 0.000 0.834 145 D CB -0.865 39.876 40.800 -0.099 0.000 0.987 145 D HN 0.305 nan 8.370 nan 0.000 0.452 146 G N 1.025 109.725 108.800 -0.166 0.000 2.514 146 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.217 146 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.217 146 G C 1.672 176.451 174.900 -0.203 0.000 1.198 146 G CA 0.877 45.818 45.100 -0.265 0.000 0.780 146 G HN 0.198 nan 8.290 nan 0.000 0.565 147 R N -0.589 119.858 120.500 -0.088 0.000 2.133 147 R HA -0.132 4.207 4.340 -0.002 0.000 0.247 147 R C 2.483 178.742 176.300 -0.069 0.000 1.151 147 R CA 1.501 57.572 56.100 -0.048 0.000 0.971 147 R CB -0.477 29.806 30.300 -0.028 0.000 0.866 147 R HN 0.413 nan 8.270 nan 0.000 0.447 148 L N 0.227 121.391 121.223 -0.098 0.000 2.156 148 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 148 L C 2.154 178.954 176.870 -0.116 0.000 1.095 148 L CA 1.466 56.249 54.840 -0.096 0.000 0.770 148 L CB -0.367 41.630 42.059 -0.104 0.000 0.914 148 L HN 0.080 nan 8.230 nan 0.000 0.439 149 M N -0.200 119.283 119.600 -0.194 0.000 2.059 149 M HA -0.173 4.306 4.480 -0.002 0.000 0.259 149 M C 2.075 178.311 176.300 -0.107 0.000 1.072 149 M CA 1.806 56.967 55.300 -0.233 0.000 1.117 149 M CB -0.682 31.590 32.600 -0.548 0.000 1.320 149 M HN 0.322 nan 8.290 nan 0.000 0.408 150 E N -0.106 120.042 120.200 -0.087 0.000 2.035 150 E HA -0.305 4.043 4.350 -0.002 0.000 0.204 150 E C 2.054 178.683 176.600 0.048 0.000 1.025 150 E CA 2.214 58.648 56.400 0.058 0.000 0.835 150 E CB -0.544 29.214 29.700 0.096 0.000 0.764 150 E HN 0.682 nan 8.360 nan 0.000 0.457 151 Q N 0.160 119.973 119.800 0.022 0.000 2.118 151 Q HA -0.226 4.112 4.340 -0.002 0.000 0.211 151 Q C 2.362 178.394 176.000 0.053 0.000 0.998 151 Q CA 1.259 57.080 55.803 0.029 0.000 0.872 151 Q CB -0.262 28.480 28.738 0.006 0.000 0.925 151 Q HN 0.279 nan 8.270 nan 0.000 0.414 152 L N 0.451 121.698 121.223 0.040 0.000 1.970 152 L HA -0.193 4.146 4.340 -0.002 0.000 0.212 152 L C 2.152 179.167 176.870 0.241 0.000 1.071 152 L CA 1.759 56.642 54.840 0.073 0.000 0.751 152 L CB -0.682 41.381 42.059 0.007 0.000 0.889 152 L HN 0.361 nan 8.230 nan 0.000 0.432 153 L N -1.426 119.933 121.223 0.226 0.000 2.341 153 L HA -0.054 4.285 4.340 -0.002 0.000 0.214 153 L C 2.314 179.273 176.870 0.148 0.000 1.115 153 L CA 0.297 55.288 54.840 0.253 0.000 0.820 153 L CB -0.206 41.988 42.059 0.226 0.000 0.944 153 L HN 0.192 nan 8.230 nan 0.000 0.452 154 S N -0.118 115.648 115.700 0.110 0.000 2.515 154 S HA -0.083 4.385 4.470 -0.002 0.000 0.231 154 S C 1.992 176.649 174.600 0.094 0.000 0.987 154 S CA 1.120 59.365 58.200 0.077 0.000 0.936 154 S CB -0.036 63.200 63.200 0.060 0.000 0.766 154 S HN 0.562 nan 8.310 nan 0.000 0.528 155 S N 0.069 115.843 115.700 0.123 0.000 2.603 155 S HA 0.148 4.616 4.470 -0.002 0.000 0.220 155 S C 0.503 175.164 174.600 0.101 0.000 0.967 155 S CA -0.119 58.152 58.200 0.119 0.000 0.920 155 S CB 0.142 63.432 63.200 0.149 0.000 0.773 155 S HN 0.153 nan 8.310 nan 0.000 0.529 156 V N 1.613 121.577 119.914 0.084 0.000 2.546 156 V HA 0.662 4.780 4.120 -0.002 0.000 0.260 156 V C 0.496 176.603 176.094 0.021 0.000 0.933 156 V CA 0.177 62.483 62.300 0.010 0.000 0.994 156 V CB -0.136 31.618 31.823 -0.114 0.000 1.160 156 V HN 0.822 nan 8.190 nan 0.000 0.523 157 G N 1.705 110.540 108.800 0.059 0.000 2.655 157 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.680 157 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.680 157 G C -0.551 174.440 174.900 0.151 0.000 1.302 157 G CA -0.429 44.729 45.100 0.096 0.000 0.872 157 G HN 0.635 nan 8.290 nan 0.000 0.540 158 F N -0.312 119.648 119.950 0.017 0.000 2.668 158 F HA 0.449 4.975 4.527 -0.002 0.000 0.338 158 F C 0.960 176.784 175.800 0.040 0.000 1.194 158 F CA 0.303 58.313 58.000 0.018 0.000 1.385 158 F CB 0.645 39.645 39.000 -0.000 0.000 1.088 158 F HN 1.145 nan 8.300 nan 0.000 0.624 159 C N 4.203 122.946 119.300 -0.929 0.000 3.097 159 C HA 0.489 4.948 4.460 -0.002 0.000 0.422 159 C C -0.776 173.767 174.990 -0.745 0.000 0.999 159 C CA -0.001 58.631 59.018 -0.643 0.000 1.235 159 C CB 0.114 27.765 27.740 -0.149 0.000 1.615 159 C HN 1.162 nan 8.230 nan 0.000 0.553 160 T N 3.258 117.368 114.554 -0.740 0.000 2.900 160 T HA 0.525 4.874 4.350 -0.002 0.000 0.303 160 T C -0.931 173.355 174.700 -0.691 0.000 1.142 160 T CA -0.189 61.590 62.100 -0.535 0.000 1.007 160 T CB 1.818 70.466 68.868 -0.367 0.000 1.156 160 T HN 0.893 nan 8.240 nan 0.000 0.490 161 E N 1.687 121.429 120.200 -0.763 0.000 2.374 161 E HA 0.623 4.971 4.350 -0.002 0.000 0.260 161 E C -1.249 175.084 176.600 -0.444 0.000 1.101 161 E CA -0.556 55.245 56.400 -0.999 0.000 0.907 161 E CB 0.909 30.239 29.700 -0.616 0.000 1.014 161 E HN 0.401 nan 8.360 nan 0.000 0.427 162 V N 2.329 122.044 119.914 -0.331 0.000 3.048 162 V HA 0.076 4.195 4.120 -0.002 0.000 0.303 162 V C -1.202 174.844 176.094 -0.081 0.000 1.214 162 V CA -0.913 61.294 62.300 -0.155 0.000 0.984 162 V CB 2.065 33.813 31.823 -0.125 0.000 1.054 162 V HN 0.787 nan 8.190 nan 0.000 0.430 163 E N 2.024 122.196 120.200 -0.048 0.000 2.238 163 E HA 0.068 4.417 4.350 -0.002 0.000 0.264 163 E C 1.206 177.796 176.600 -0.017 0.000 1.136 163 E CA 0.721 57.107 56.400 -0.023 0.000 0.929 163 E CB 0.547 30.238 29.700 -0.016 0.000 1.010 163 E HN 0.704 nan 8.360 nan 0.000 0.440 164 E N 3.539 123.735 120.200 -0.008 0.000 2.301 164 E HA -0.374 3.975 4.350 -0.002 0.000 0.224 164 E C 0.855 177.454 176.600 -0.001 0.000 1.092 164 E CA 2.192 58.592 56.400 -0.000 0.000 0.913 164 E CB -0.001 29.702 29.700 0.005 0.000 0.776 164 E HN 0.753 nan 8.360 nan 0.000 0.465 165 D N -0.230 120.169 120.400 -0.002 0.000 2.411 165 D HA -0.180 4.459 4.640 -0.002 0.000 0.226 165 D C 1.737 178.036 176.300 -0.001 0.000 0.988 165 D CA 0.794 54.794 54.000 -0.000 0.000 0.938 165 D CB -0.277 40.523 40.800 -0.000 0.000 0.883 165 D HN 0.428 nan 8.370 nan 0.000 0.525 166 L N -0.302 120.918 121.223 -0.004 0.000 2.316 166 L HA 0.049 4.388 4.340 -0.002 0.000 0.207 166 L C 2.129 178.998 176.870 -0.001 0.000 1.070 166 L CA -0.174 54.664 54.840 -0.004 0.000 0.820 166 L CB -0.125 41.927 42.059 -0.011 0.000 0.992 166 L HN -0.097 nan 8.230 nan 0.000 0.466 167 I N 1.022 121.591 120.570 -0.001 0.000 2.354 167 I HA -0.369 3.800 4.170 -0.002 0.000 0.258 167 I C 1.686 177.808 176.117 0.008 0.000 1.111 167 I CA 1.836 63.138 61.300 0.004 0.000 1.390 167 I CB -1.178 36.828 38.000 0.010 0.000 1.072 167 I HN 0.349 nan 8.210 nan 0.000 0.441 168 D N 0.627 121.031 120.400 0.008 0.000 2.120 168 D HA 0.004 4.643 4.640 -0.002 0.000 0.202 168 D C 2.352 178.658 176.300 0.011 0.000 0.972 168 D CA 1.409 55.415 54.000 0.010 0.000 0.837 168 D CB -0.087 40.719 40.800 0.010 0.000 0.989 168 D HN 0.317 nan 8.370 nan 0.000 0.469 169 A N 0.500 123.325 122.820 0.009 0.000 1.865 169 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 169 A C 2.338 179.930 177.584 0.013 0.000 1.191 169 A CA 1.313 53.357 52.037 0.011 0.000 0.623 169 A CB -1.045 17.959 19.000 0.007 0.000 0.826 169 A HN 0.138 nan 8.150 nan 0.000 0.444 170 V N 0.352 120.272 119.914 0.010 0.000 2.636 170 V HA -0.272 3.847 4.120 -0.002 0.000 0.258 170 V C 2.628 178.727 176.094 0.008 0.000 1.092 170 V CA 2.383 64.690 62.300 0.012 0.000 1.110 170 V CB -1.384 30.446 31.823 0.011 0.000 0.685 170 V HN 0.678 nan 8.190 nan 0.000 0.481 171 T N 0.136 114.694 114.554 0.007 0.000 2.732 171 T HA -0.071 4.278 4.350 -0.002 0.000 0.261 171 T C 1.995 176.693 174.700 -0.002 0.000 1.040 171 T CA 1.435 63.535 62.100 -0.000 0.000 1.145 171 T CB -0.681 68.190 68.868 0.004 0.000 0.866 171 T HN 0.593 nan 8.240 nan 0.000 0.427 172 G N 1.290 110.102 108.800 0.020 0.000 2.491 172 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.218 172 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.218 172 G C 1.495 176.437 174.900 0.070 0.000 1.180 172 G CA 0.878 46.011 45.100 0.054 0.000 0.774 172 G HN 0.417 nan 8.290 nan 0.000 0.562 173 L N -0.017 121.235 121.223 0.048 0.000 1.960 173 L HA 0.059 4.398 4.340 -0.002 0.000 0.209 173 L C 2.948 179.813 176.870 -0.007 0.000 1.090 173 L CA 1.930 56.799 54.840 0.048 0.000 0.759 173 L CB -0.411 41.667 42.059 0.030 0.000 0.892 173 L HN 0.262 nan 8.230 nan 0.000 0.436 174 S N -0.761 114.932 115.700 -0.012 0.000 2.453 174 S HA -0.053 4.416 4.470 -0.002 0.000 0.231 174 S C 1.700 176.259 174.600 -0.068 0.000 1.005 174 S CA 0.955 59.138 58.200 -0.027 0.000 0.949 174 S CB -0.419 62.792 63.200 0.018 0.000 0.774 174 S HN 0.671 nan 8.310 nan 0.000 0.510 175 G N 0.353 109.110 108.800 -0.072 0.000 2.425 175 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.213 175 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.213 175 G C 1.609 176.401 174.900 -0.180 0.000 1.201 175 G CA 0.841 45.886 45.100 -0.092 0.000 0.799 175 G HN 0.560 nan 8.290 nan 0.000 0.534 176 S N 0.788 116.332 115.700 -0.259 0.000 2.377 176 S HA 0.062 4.531 4.470 -0.002 0.000 0.223 176 S C 2.508 176.565 174.600 -0.906 0.000 1.030 176 S CA 0.917 58.820 58.200 -0.495 0.000 0.970 176 S CB -0.692 62.238 63.200 -0.449 0.000 0.830 176 S HN 0.594 nan 8.310 nan 0.000 0.473 177 G N 3.419 111.702 108.800 -0.860 0.000 2.900 177 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.255 177 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.255 177 G C -0.820 173.737 174.900 -0.571 0.000 1.105 177 G CA 1.895 46.602 45.100 -0.654 0.000 0.735 177 G HN 0.423 nan 8.290 nan 0.000 0.652 178 P HA -0.138 nan 4.420 nan 0.000 0.218 178 P C 2.058 178.806 177.300 -0.921 0.000 1.150 178 P CA 2.327 65.003 63.100 -0.707 0.000 0.841 178 P CB -0.268 31.093 31.700 -0.564 0.000 0.784 179 A N -1.863 120.621 122.820 -0.560 0.000 1.929 179 A HA -0.177 4.142 4.320 -0.002 0.000 0.216 179 A C 2.098 179.674 177.584 -0.013 0.000 1.176 179 A CA 1.146 53.051 52.037 -0.221 0.000 0.628 179 A CB -1.693 17.210 19.000 -0.163 0.000 0.816 179 A HN 0.226 nan 8.150 nan 0.000 0.444 180 Y N -0.251 119.984 120.300 -0.109 0.000 2.145 180 Y HA -0.156 4.393 4.550 -0.002 0.000 0.286 180 Y C 3.028 178.903 175.900 -0.042 0.000 1.145 180 Y CA 0.331 58.395 58.100 -0.060 0.000 1.148 180 Y CB -0.359 38.054 38.460 -0.079 0.000 0.981 180 Y HN 0.373 nan 8.280 nan 0.000 0.507 181 A N 0.965 123.796 122.820 0.018 0.000 1.841 181 A HA -0.214 4.105 4.320 -0.002 0.000 0.216 181 A C 2.047 179.710 177.584 0.131 0.000 1.199 181 A CA 1.669 53.707 52.037 0.001 0.000 0.621 181 A CB -1.527 17.372 19.000 -0.169 0.000 0.835 181 A HN 0.514 nan 8.150 nan 0.000 0.445 182 F N 0.129 120.113 119.950 0.056 0.000 2.115 182 F HA -0.251 4.275 4.527 -0.002 0.000 0.300 182 F C 2.796 178.630 175.800 0.057 0.000 1.092 182 F CA 1.261 59.287 58.000 0.043 0.000 1.245 182 F CB -0.613 38.401 39.000 0.023 0.000 0.995 182 F HN 0.187 nan 8.300 nan 0.000 0.481 183 T N -0.440 114.276 114.554 0.269 0.000 2.904 183 T HA -0.080 4.269 4.350 -0.002 0.000 0.267 183 T C 2.047 176.842 174.700 0.158 0.000 1.059 183 T CA 1.019 63.231 62.100 0.187 0.000 1.137 183 T CB -0.266 68.705 68.868 0.172 0.000 0.879 183 T HN 0.335 nan 8.240 nan 0.000 0.467 184 A N 0.955 123.876 122.820 0.168 0.000 1.930 184 A HA 0.173 4.492 4.320 -0.002 0.000 0.215 184 A C 2.196 179.860 177.584 0.133 0.000 1.176 184 A CA 0.773 52.905 52.037 0.158 0.000 0.632 184 A CB -0.606 18.499 19.000 0.175 0.000 0.819 184 A HN 0.455 nan 8.150 nan 0.000 0.445 185 L N -0.539 120.773 121.223 0.149 0.000 2.141 185 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 185 L C 2.272 179.197 176.870 0.092 0.000 1.094 185 L CA 1.655 56.569 54.840 0.125 0.000 0.763 185 L CB -0.468 41.691 42.059 0.165 0.000 0.908 185 L HN 0.438 nan 8.230 nan 0.000 0.437 186 D N 0.035 120.495 120.400 0.099 0.000 2.091 186 D HA -0.134 4.504 4.640 -0.002 0.000 0.199 186 D C 2.223 178.556 176.300 0.055 0.000 0.980 186 D CA 1.290 55.329 54.000 0.065 0.000 0.831 186 D CB 0.131 40.971 40.800 0.067 0.000 0.987 186 D HN 0.188 nan 8.370 nan 0.000 0.460 187 A N 0.368 123.228 122.820 0.067 0.000 1.917 187 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 187 A C 2.422 180.028 177.584 0.037 0.000 1.182 187 A CA 1.415 53.484 52.037 0.053 0.000 0.633 187 A CB -0.982 18.060 19.000 0.070 0.000 0.819 187 A HN 0.381 nan 8.150 nan 0.000 0.448 188 L N -0.942 120.306 121.223 0.041 0.000 1.994 188 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 188 L C 3.149 180.031 176.870 0.019 0.000 1.071 188 L CA 1.123 55.978 54.840 0.025 0.000 0.745 188 L CB -0.792 41.285 42.059 0.030 0.000 0.892 188 L HN 0.443 nan 8.230 nan 0.000 0.431 189 A N 0.306 123.141 122.820 0.025 0.000 1.927 189 A HA -0.307 4.011 4.320 -0.002 0.000 0.220 189 A C 1.866 179.457 177.584 0.011 0.000 1.185 189 A CA 2.481 54.528 52.037 0.017 0.000 0.639 189 A CB -0.738 18.272 19.000 0.017 0.000 0.820 189 A HN 0.413 nan 8.150 nan 0.000 0.451 190 D N -0.584 119.824 120.400 0.014 0.000 2.097 190 D HA -0.029 4.610 4.640 -0.002 0.000 0.195 190 D C 2.131 178.434 176.300 0.005 0.000 0.989 190 D CA 1.459 55.464 54.000 0.009 0.000 0.827 190 D CB -0.816 39.992 40.800 0.013 0.000 0.966 190 D HN 0.417 nan 8.370 nan 0.000 0.456 191 G N 0.465 109.268 108.800 0.005 0.000 2.587 191 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.217 191 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.217 191 G C 1.741 176.639 174.900 -0.003 0.000 1.240 191 G CA 1.493 46.592 45.100 -0.002 0.000 0.794 191 G HN 0.411 nan 8.290 nan 0.000 0.580 192 G N 0.426 109.225 108.800 -0.000 0.000 2.681 192 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.220 192 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.220 192 G C 1.817 176.715 174.900 -0.002 0.000 1.210 192 G CA 2.045 47.145 45.100 -0.001 0.000 0.783 192 G HN 0.404 nan 8.290 nan 0.000 0.609 193 V N 1.256 121.170 119.914 -0.001 0.000 2.220 193 V HA -0.307 3.812 4.120 -0.002 0.000 0.250 193 V C 2.717 178.809 176.094 -0.003 0.000 1.056 193 V CA 2.725 65.024 62.300 -0.002 0.000 1.016 193 V CB -0.616 31.207 31.823 -0.001 0.000 0.639 193 V HN 0.543 nan 8.190 nan 0.000 0.446 194 K N -0.779 119.619 120.400 -0.003 0.000 2.242 194 K HA -0.220 4.099 4.320 -0.002 0.000 0.206 194 K C 1.304 177.900 176.600 -0.007 0.000 1.045 194 K CA 1.477 57.761 56.287 -0.005 0.000 0.930 194 K CB -0.099 32.398 32.500 -0.006 0.000 0.726 194 K HN 0.317 nan 8.250 nan 0.000 0.462 195 M N 0.355 119.950 119.600 -0.007 0.000 2.854 195 M HA 0.137 4.616 4.480 -0.002 0.000 0.251 195 M C 0.721 177.017 176.300 -0.007 0.000 1.301 195 M CA 0.380 55.675 55.300 -0.008 0.000 1.059 195 M CB -0.226 32.368 32.600 -0.009 0.000 1.419 195 M HN 0.374 nan 8.290 nan 0.000 0.467 196 G N 0.987 109.783 108.800 -0.006 0.000 2.180 196 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.263 196 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.263 196 G C 0.157 175.054 174.900 -0.005 0.000 0.989 196 G CA 0.093 45.190 45.100 -0.005 0.000 0.692 196 G HN 0.500 nan 8.290 nan 0.000 0.526 197 L N 2.111 123.332 121.223 -0.004 0.000 2.326 197 L HA 0.375 4.714 4.340 -0.002 0.000 0.278 197 L C -1.334 175.535 176.870 -0.003 0.000 1.092 197 L CA -2.098 52.740 54.840 -0.003 0.000 0.810 197 L CB 1.049 43.107 42.059 -0.002 0.000 1.153 197 L HN -0.033 nan 8.230 nan 0.000 0.439 198 P HA 0.067 nan 4.420 nan 0.000 0.271 198 P C -0.002 177.296 177.300 -0.003 0.000 1.216 198 P CA -0.362 62.736 63.100 -0.003 0.000 0.771 198 P CB 1.280 32.978 31.700 -0.003 0.000 0.864 199 R N 3.743 124.241 120.500 -0.003 0.000 2.171 199 R HA -0.197 4.141 4.340 -0.002 0.000 0.226 199 R C 2.335 178.633 176.300 -0.003 0.000 1.113 199 R CA 1.893 57.991 56.100 -0.003 0.000 0.887 199 R CB -0.781 29.515 30.300 -0.005 0.000 0.830 199 R HN 0.311 nan 8.270 nan 0.000 0.432 200 R N 0.252 120.748 120.500 -0.006 0.000 2.228 200 R HA -0.208 4.131 4.340 -0.002 0.000 0.259 200 R C 2.080 178.378 176.300 -0.003 0.000 1.183 200 R CA 1.645 57.741 56.100 -0.006 0.000 1.002 200 R CB -1.001 29.295 30.300 -0.007 0.000 0.879 200 R HN 0.373 nan 8.270 nan 0.000 0.467 201 L N -0.528 120.694 121.223 -0.002 0.000 2.116 201 L HA 0.149 4.487 4.340 -0.002 0.000 0.200 201 L C 2.198 179.070 176.870 0.002 0.000 1.084 201 L CA 1.879 56.718 54.840 -0.000 0.000 0.766 201 L CB -0.995 41.064 42.059 -0.001 0.000 0.930 201 L HN 0.059 nan 8.230 nan 0.000 0.453 202 A N -0.406 122.415 122.820 0.002 0.000 1.859 202 A HA -0.261 4.057 4.320 -0.002 0.000 0.218 202 A C 2.182 179.771 177.584 0.009 0.000 1.209 202 A CA 2.232 54.272 52.037 0.005 0.000 0.639 202 A CB -1.605 17.398 19.000 0.003 0.000 0.835 202 A HN 0.369 nan 8.150 nan 0.000 0.450 203 V N -0.062 119.856 119.914 0.008 0.000 3.494 203 V HA -0.027 4.092 4.120 -0.002 0.000 0.272 203 V C 0.978 177.080 176.094 0.013 0.000 1.233 203 V CA 1.234 63.541 62.300 0.012 0.000 1.205 203 V CB -1.220 30.606 31.823 0.005 0.000 0.958 203 V HN 0.501 nan 8.190 nan 0.000 0.495 204 R N -0.999 119.509 120.500 0.012 0.000 2.526 204 R HA 0.321 4.660 4.340 -0.002 0.000 0.346 204 R C 0.989 177.298 176.300 0.014 0.000 0.926 204 R CA 0.068 56.175 56.100 0.012 0.000 1.147 204 R CB 0.216 30.520 30.300 0.006 0.000 1.629 204 R HN 0.473 nan 8.270 nan 0.000 0.516 205 L N -1.348 119.883 121.223 0.014 0.000 2.445 205 L HA 0.302 4.641 4.340 -0.002 0.000 0.207 205 L C 2.124 179.005 176.870 0.018 0.000 1.053 205 L CA 0.990 55.837 54.840 0.013 0.000 0.841 205 L CB -0.327 41.738 42.059 0.009 0.000 1.074 205 L HN 0.129 nan 8.230 nan 0.000 0.479 206 G N 0.374 109.188 108.800 0.022 0.000 2.432 206 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.219 206 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.219 206 G C 1.701 176.625 174.900 0.041 0.000 1.135 206 G CA 0.984 46.102 45.100 0.030 0.000 0.767 206 G HN 0.398 nan 8.290 nan 0.000 0.550 207 A N 0.379 123.225 122.820 0.044 0.000 1.832 207 A HA -0.071 4.248 4.320 -0.002 0.000 0.214 207 A C 2.307 179.916 177.584 0.041 0.000 1.200 207 A CA 2.209 54.279 52.037 0.055 0.000 0.610 207 A CB -0.692 18.341 19.000 0.054 0.000 0.842 207 A HN 0.356 nan 8.150 nan 0.000 0.444 208 Q N 0.114 119.931 119.800 0.030 0.000 2.173 208 Q HA -0.170 4.168 4.340 -0.002 0.000 0.208 208 Q C 1.945 177.956 176.000 0.018 0.000 0.989 208 Q CA 2.410 58.226 55.803 0.021 0.000 0.872 208 Q CB -0.720 28.026 28.738 0.014 0.000 0.909 208 Q HN 0.591 nan 8.270 nan 0.000 0.420 209 A N 0.071 122.904 122.820 0.021 0.000 1.845 209 A HA -0.147 4.172 4.320 -0.002 0.000 0.215 209 A C 2.145 179.743 177.584 0.023 0.000 1.195 209 A CA 1.550 53.598 52.037 0.019 0.000 0.616 209 A CB -0.892 18.119 19.000 0.019 0.000 0.832 209 A HN 0.440 nan 8.150 nan 0.000 0.443 210 L N -0.693 120.550 121.223 0.034 0.000 1.955 210 L HA -0.215 4.123 4.340 -0.002 0.000 0.213 210 L C 2.642 179.529 176.870 0.030 0.000 1.072 210 L CA 1.719 56.581 54.840 0.038 0.000 0.755 210 L CB -0.959 41.131 42.059 0.051 0.000 0.888 210 L HN 0.566 nan 8.230 nan 0.000 0.432 211 L N 0.746 121.987 121.223 0.030 0.000 2.064 211 L HA -0.157 4.182 4.340 -0.002 0.000 0.216 211 L C 2.182 179.059 176.870 0.011 0.000 1.077 211 L CA 2.436 57.290 54.840 0.024 0.000 0.766 211 L CB -1.545 40.529 42.059 0.026 0.000 0.890 211 L HN 0.169 nan 8.230 nan 0.000 0.435 212 G N -1.076 107.728 108.800 0.006 0.000 2.414 212 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.215 212 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.215 212 G C 1.628 176.526 174.900 -0.003 0.000 1.188 212 G CA 1.259 46.354 45.100 -0.007 0.000 0.783 212 G HN 0.767 nan 8.290 nan 0.000 0.537 213 A N 1.373 124.198 122.820 0.009 0.000 1.884 213 A HA 0.058 4.377 4.320 -0.002 0.000 0.219 213 A C 2.826 180.420 177.584 0.018 0.000 1.197 213 A CA 2.884 54.930 52.037 0.016 0.000 0.637 213 A CB -1.078 17.937 19.000 0.025 0.000 0.827 213 A HN 0.908 nan 8.150 nan 0.000 0.450 214 A N -0.346 122.485 122.820 0.019 0.000 1.834 214 A HA -0.224 4.095 4.320 -0.002 0.000 0.216 214 A C 2.110 179.714 177.584 0.033 0.000 1.203 214 A CA 2.366 54.415 52.037 0.020 0.000 0.621 214 A CB -0.780 18.230 19.000 0.017 0.000 0.841 214 A HN 0.559 nan 8.150 nan 0.000 0.446 215 K N -1.104 119.316 120.400 0.033 0.000 2.189 215 K HA -0.253 4.066 4.320 -0.002 0.000 0.207 215 K C 2.061 178.688 176.600 0.046 0.000 1.046 215 K CA 2.121 58.437 56.287 0.048 0.000 0.928 215 K CB -0.270 32.203 32.500 -0.045 0.000 0.720 215 K HN 0.550 nan 8.250 nan 0.000 0.458 216 M N 0.019 119.623 119.600 0.006 0.000 2.077 216 M HA -0.152 4.327 4.480 -0.002 0.000 0.261 216 M C 1.982 178.315 176.300 0.055 0.000 1.070 216 M CA 1.368 56.673 55.300 0.009 0.000 1.125 216 M CB -0.088 32.512 32.600 0.001 0.000 1.339 216 M HN 0.293 nan 8.290 nan 0.000 0.409 217 L N 0.274 121.524 121.223 0.046 0.000 2.201 217 L HA -0.087 4.251 4.340 -0.002 0.000 0.212 217 L C 1.796 178.686 176.870 0.033 0.000 1.105 217 L CA 1.491 56.352 54.840 0.034 0.000 0.775 217 L CB -0.368 41.698 42.059 0.012 0.000 0.913 217 L HN 0.331 nan 8.230 nan 0.000 0.440 218 L N -1.213 120.050 121.223 0.066 0.000 2.027 218 L HA -0.159 4.180 4.340 -0.002 0.000 0.206 218 L C 1.108 177.977 176.870 -0.000 0.000 1.074 218 L CA 0.816 55.665 54.840 0.016 0.000 0.745 218 L CB -0.665 41.415 42.059 0.035 0.000 0.898 218 L HN 0.299 nan 8.230 nan 0.000 0.433 219 H N -0.023 119.027 119.070 -0.033 0.000 2.813 219 H HA 0.234 4.789 4.556 -0.002 0.000 0.312 219 H C -0.315 175.005 175.328 -0.014 0.000 1.228 219 H CA -0.147 55.888 56.048 -0.021 0.000 1.154 219 H CB -0.374 29.381 29.762 -0.012 0.000 1.418 219 H HN 0.175 nan 8.280 nan 0.000 0.525 220 S N -0.935 114.806 115.700 0.067 0.000 2.288 220 S HA 0.013 4.482 4.470 -0.002 0.000 0.258 220 S C -0.013 174.601 174.600 0.024 0.000 0.919 220 S CA -1.212 57.016 58.200 0.046 0.000 1.010 220 S CB -0.207 63.025 63.200 0.054 0.000 1.231 220 S HN 0.531 nan 8.310 nan 0.000 0.403 221 E N 2.122 122.330 120.200 0.014 0.000 2.506 221 E HA 0.001 4.350 4.350 -0.002 0.000 0.210 221 E C 1.037 177.661 176.600 0.041 0.000 1.325 221 E CA -0.287 56.121 56.400 0.013 0.000 1.273 221 E CB -0.080 29.624 29.700 0.007 0.000 1.276 221 E HN 0.527 nan 8.360 nan 0.000 0.442 222 Q N 0.887 120.717 119.800 0.051 0.000 2.079 222 Q HA -0.108 4.230 4.340 -0.002 0.000 0.200 222 Q C 0.246 176.337 176.000 0.153 0.000 0.974 222 Q CA 1.273 57.120 55.803 0.073 0.000 0.840 222 Q CB -0.253 28.519 28.738 0.058 0.000 0.898 222 Q HN 0.656 nan 8.270 nan 0.000 0.430 223 H N -2.454 116.615 119.070 -0.001 0.000 5.602 223 H HA -0.083 4.472 4.556 -0.001 0.000 0.687 223 H C -2.337 172.992 175.328 0.002 0.000 1.564 223 H CA 0.132 56.180 56.048 -0.001 0.000 1.258 223 H CB -0.859 28.901 29.762 -0.002 0.000 3.576 223 H HN -0.043 nan 8.280 nan 0.000 0.562 224 P HA -0.149 nan 4.420 nan 0.000 0.206 224 P C 1.511 178.980 177.300 0.282 0.000 1.142 224 P CA 2.905 66.141 63.100 0.227 0.000 0.946 224 P CB -0.530 31.219 31.700 0.081 0.000 0.777 225 G N -0.928 108.082 108.800 0.351 0.000 2.656 225 G HA2 -0.394 3.564 3.960 -0.002 0.000 0.223 225 G HA3 -0.394 3.564 3.960 -0.002 0.000 0.223 225 G C 1.691 176.597 174.900 0.009 0.000 1.130 225 G CA 1.725 46.876 45.100 0.085 0.000 0.758 225 G HN 0.313 nan 8.290 nan 0.000 0.608 226 Q N 0.389 120.186 119.800 -0.004 0.000 1.889 226 Q HA 0.023 4.362 4.340 -0.002 0.000 0.211 226 Q C 2.656 178.668 176.000 0.020 0.000 0.988 226 Q CA 1.536 57.330 55.803 -0.014 0.000 0.861 226 Q CB -0.819 27.918 28.738 -0.002 0.000 0.922 226 Q HN 0.467 nan 8.270 nan 0.000 0.425 227 L N 0.809 122.059 121.223 0.045 0.000 2.211 227 L HA -0.280 4.059 4.340 -0.002 0.000 0.216 227 L C 2.553 179.441 176.870 0.029 0.000 1.092 227 L CA 1.743 56.605 54.840 0.036 0.000 0.767 227 L CB -0.752 41.333 42.059 0.044 0.000 0.894 227 L HN 0.327 nan 8.230 nan 0.000 0.437 228 K N 0.490 120.913 120.400 0.038 0.000 1.985 228 K HA -0.204 4.115 4.320 -0.002 0.000 0.210 228 K C 1.662 178.269 176.600 0.011 0.000 1.047 228 K CA 1.997 58.301 56.287 0.029 0.000 0.932 228 K CB -0.069 32.455 32.500 0.039 0.000 0.716 228 K HN 0.210 nan 8.250 nan 0.000 0.439 229 D N 1.108 121.510 120.400 0.002 0.000 2.126 229 D HA -0.190 4.448 4.640 -0.002 0.000 0.190 229 D C 1.589 177.885 176.300 -0.008 0.000 1.001 229 D CA 1.427 55.421 54.000 -0.010 0.000 0.841 229 D CB -0.907 39.881 40.800 -0.020 0.000 0.949 229 D HN 0.280 nan 8.370 nan 0.000 0.446 230 N N -0.398 118.301 118.700 -0.003 0.000 2.493 230 N HA -0.100 4.639 4.740 -0.002 0.000 0.191 230 N C 0.522 176.032 175.510 -0.000 0.000 1.041 230 N CA 0.316 53.365 53.050 -0.001 0.000 0.904 230 N CB 0.113 38.602 38.487 0.003 0.000 0.948 230 N HN 0.100 nan 8.380 nan 0.000 0.446 231 V N -0.544 119.370 119.914 0.001 0.000 2.940 231 V HA 0.240 4.359 4.120 -0.002 0.000 0.366 231 V C -0.280 175.812 176.094 -0.002 0.000 1.353 231 V CA -0.109 62.192 62.300 0.001 0.000 1.232 231 V CB -0.023 31.803 31.823 0.005 0.000 1.278 231 V HN -0.021 nan 8.190 nan 0.000 0.546 232 S N 1.188 116.884 115.700 -0.007 0.000 2.524 232 S HA 0.292 4.760 4.470 -0.002 0.000 0.227 232 S C 0.234 174.825 174.600 -0.015 0.000 1.304 232 S CA -0.541 57.652 58.200 -0.013 0.000 1.185 232 S CB 1.276 64.462 63.200 -0.023 0.000 1.104 232 S HN 0.557 nan 8.310 nan 0.000 0.475 233 S N 2.509 118.205 115.700 -0.007 0.000 2.549 233 S HA 0.220 4.688 4.470 -0.002 0.000 0.283 233 S C -1.849 172.744 174.600 -0.012 0.000 1.320 233 S CA -0.753 57.444 58.200 -0.004 0.000 1.058 233 S CB 0.262 63.465 63.200 0.006 0.000 0.882 233 S HN 0.297 nan 8.310 nan 0.000 0.498 234 P HA -0.041 nan 4.420 nan 0.000 0.220 234 P C 1.644 178.935 177.300 -0.016 0.000 1.144 234 P CA 1.426 64.511 63.100 -0.025 0.000 0.800 234 P CB -0.345 31.345 31.700 -0.018 0.000 0.772 235 G N -0.840 107.967 108.800 0.011 0.000 2.666 235 G HA2 0.177 4.135 3.960 -0.002 0.000 0.215 235 G HA3 0.177 4.135 3.960 -0.002 0.000 0.215 235 G C 0.769 175.727 174.900 0.097 0.000 1.294 235 G CA 1.065 46.193 45.100 0.047 0.000 0.811 235 G HN 0.560 nan 8.290 nan 0.000 0.594 236 G N -3.560 105.313 108.800 0.122 0.000 2.450 236 G HA2 0.571 4.530 3.960 -0.002 0.000 0.273 236 G HA3 0.571 4.530 3.960 -0.002 0.000 0.273 236 G C 0.337 175.385 174.900 0.246 0.000 1.221 236 G CA 1.174 46.461 45.100 0.310 0.000 0.900 236 G HN 1.665 nan 8.290 nan 0.000 0.483 237 A N -2.069 120.974 122.820 0.371 0.000 4.908 237 A HA -0.265 4.054 4.320 -0.002 0.000 0.308 237 A C 2.244 179.901 177.584 0.122 0.000 2.006 237 A CA 3.086 55.220 52.037 0.162 0.000 0.714 237 A CB -2.236 16.811 19.000 0.078 0.000 1.284 237 A HN 2.149 nan 8.150 nan 0.000 0.360 238 T N 0.681 115.270 114.554 0.058 0.000 2.620 238 T HA -0.246 4.103 4.350 -0.002 0.000 0.267 238 T C 1.831 176.536 174.700 0.009 0.000 1.044 238 T CA 2.262 64.376 62.100 0.023 0.000 1.161 238 T CB -0.451 68.422 68.868 0.009 0.000 0.862 238 T HN 0.531 nan 8.240 nan 0.000 0.438 239 I N 0.701 121.257 120.570 -0.023 0.000 2.286 239 I HA -0.153 4.016 4.170 -0.002 0.000 0.248 239 I C 2.442 178.505 176.117 -0.090 0.000 1.115 239 I CA 1.534 62.781 61.300 -0.090 0.000 1.392 239 I CB -1.162 36.730 38.000 -0.181 0.000 1.065 239 I HN 0.392 nan 8.210 nan 0.000 0.418 240 H N 0.595 119.683 119.070 0.030 0.000 2.353 240 H HA -0.032 4.523 4.556 -0.002 0.000 0.300 240 H C 2.247 177.591 175.328 0.026 0.000 1.090 240 H CA 1.577 57.653 56.048 0.045 0.000 1.327 240 H CB -0.044 29.732 29.762 0.023 0.000 1.383 240 H HN 0.291 nan 8.280 nan 0.000 0.508 241 A N 1.475 124.360 122.820 0.108 0.000 1.858 241 A HA -0.129 4.189 4.320 -0.002 0.000 0.216 241 A C 2.751 180.336 177.584 0.002 0.000 1.190 241 A CA 1.091 53.144 52.037 0.026 0.000 0.617 241 A CB -0.992 18.003 19.000 -0.008 0.000 0.827 241 A HN 0.256 nan 8.150 nan 0.000 0.443 242 L N -1.325 119.901 121.223 0.005 0.000 1.991 242 L HA -0.339 4.000 4.340 -0.002 0.000 0.221 242 L C 2.671 179.583 176.870 0.069 0.000 1.079 242 L CA 2.304 57.147 54.840 0.004 0.000 0.778 242 L CB -1.014 41.045 42.059 0.001 0.000 0.893 242 L HN 0.695 nan 8.230 nan 0.000 0.437 243 H N -1.034 118.016 119.070 -0.033 0.000 2.460 243 H HA -0.182 4.373 4.556 -0.001 0.000 0.297 243 H C 2.246 177.572 175.328 -0.003 0.000 1.103 243 H CA 1.240 57.278 56.048 -0.016 0.000 1.292 243 H CB 0.336 30.089 29.762 -0.014 0.000 1.376 243 H HN 0.113 nan 8.280 nan 0.000 0.531 244 V N 0.760 120.688 119.914 0.024 0.000 2.255 244 V HA -0.248 3.871 4.120 -0.002 0.000 0.243 244 V C 2.621 178.692 176.094 -0.039 0.000 1.038 244 V CA 1.613 63.874 62.300 -0.064 0.000 1.008 244 V CB -0.418 31.370 31.823 -0.058 0.000 0.645 244 V HN 0.405 nan 8.190 nan 0.000 0.449 245 L N -0.391 120.791 121.223 -0.068 0.000 2.013 245 L HA -0.261 4.078 4.340 -0.002 0.000 0.212 245 L C 2.606 179.506 176.870 0.050 0.000 1.073 245 L CA 2.011 56.786 54.840 -0.108 0.000 0.753 245 L CB -0.645 41.210 42.059 -0.341 0.000 0.890 245 L HN 0.375 nan 8.230 nan 0.000 0.432 246 E N 0.058 120.303 120.200 0.076 0.000 2.097 246 E HA -0.212 4.137 4.350 -0.002 0.000 0.196 246 E C 2.197 178.868 176.600 0.118 0.000 1.000 246 E CA 1.567 58.043 56.400 0.126 0.000 0.804 246 E CB -0.098 29.689 29.700 0.146 0.000 0.740 246 E HN 0.229 nan 8.360 nan 0.000 0.454 247 S N -1.210 114.544 115.700 0.091 0.000 2.547 247 S HA 0.003 4.472 4.470 -0.002 0.000 0.235 247 S C 1.324 175.949 174.600 0.042 0.000 0.980 247 S CA 0.776 59.006 58.200 0.050 0.000 0.941 247 S CB 0.177 63.352 63.200 -0.042 0.000 0.763 247 S HN 0.389 nan 8.310 nan 0.000 0.532 248 G N -0.074 108.764 108.800 0.063 0.000 3.805 248 G HA2 0.442 4.401 3.960 -0.002 0.000 0.290 248 G HA3 0.442 4.401 3.960 -0.002 0.000 0.290 248 G C 0.815 175.775 174.900 0.099 0.000 1.077 248 G CA -0.012 45.130 45.100 0.071 0.000 0.852 248 G HN 0.523 nan 8.290 nan 0.000 0.531 249 G N 0.287 109.144 108.800 0.094 0.000 2.361 249 G HA2 -0.414 3.545 3.960 -0.002 0.000 0.294 249 G HA3 -0.414 3.545 3.960 -0.002 0.000 0.294 249 G C 0.903 175.865 174.900 0.104 0.000 1.004 249 G CA 0.635 45.783 45.100 0.080 0.000 0.870 249 G HN 0.565 nan 8.290 nan 0.000 0.510 250 F N 0.610 120.557 119.950 -0.005 0.000 2.085 250 F HA -0.240 4.285 4.527 -0.003 0.000 0.299 250 F C 2.654 178.442 175.800 -0.020 0.000 1.096 250 F CA 2.667 60.660 58.000 -0.012 0.000 1.227 250 F CB -0.223 38.776 39.000 -0.002 0.000 0.983 250 F HN 0.337 nan 8.300 nan 0.000 0.482 251 R N -0.270 120.243 120.500 0.021 0.000 2.082 251 R HA -0.209 4.130 4.340 -0.002 0.000 0.234 251 R C 2.608 178.811 176.300 -0.161 0.000 1.136 251 R CA 1.744 57.782 56.100 -0.104 0.000 0.935 251 R CB -1.180 29.128 30.300 0.012 0.000 0.842 251 R HN 0.411 nan 8.270 nan 0.000 0.430 252 S N 1.181 116.832 115.700 -0.081 0.000 2.380 252 S HA -0.201 4.268 4.470 -0.002 0.000 0.229 252 S C 2.021 176.541 174.600 -0.133 0.000 1.050 252 S CA 1.649 59.801 58.200 -0.081 0.000 1.100 252 S CB -0.416 62.761 63.200 -0.038 0.000 0.984 252 S HN 0.301 nan 8.310 nan 0.000 0.434 253 L N 0.724 121.853 121.223 -0.157 0.000 2.127 253 L HA -0.104 4.235 4.340 -0.002 0.000 0.211 253 L C 2.547 179.241 176.870 -0.294 0.000 1.089 253 L CA 1.236 55.960 54.840 -0.193 0.000 0.757 253 L CB -0.743 41.215 42.059 -0.167 0.000 0.899 253 L HN 0.395 nan 8.230 nan 0.000 0.434 254 L N -0.573 120.419 121.223 -0.384 0.000 2.313 254 L HA -0.133 4.206 4.340 -0.002 0.000 0.214 254 L C 2.499 179.201 176.870 -0.280 0.000 1.119 254 L CA 0.450 55.044 54.840 -0.411 0.000 0.809 254 L CB -0.162 41.618 42.059 -0.465 0.000 0.933 254 L HN 0.258 nan 8.230 nan 0.000 0.449 255 I N -0.166 120.284 120.570 -0.200 0.000 2.206 255 I HA -0.174 3.995 4.170 -0.002 0.000 0.239 255 I C 2.087 178.131 176.117 -0.122 0.000 1.078 255 I CA 1.078 62.300 61.300 -0.129 0.000 1.367 255 I CB -1.633 36.313 38.000 -0.089 0.000 1.078 255 I HN 0.226 nan 8.210 nan 0.000 0.413 256 N N 1.850 120.477 118.700 -0.123 0.000 2.096 256 N HA -0.209 4.530 4.740 -0.002 0.000 0.195 256 N C 1.911 177.350 175.510 -0.118 0.000 1.017 256 N CA 1.990 54.980 53.050 -0.101 0.000 0.870 256 N CB -0.546 37.883 38.487 -0.096 0.000 1.024 256 N HN 0.451 nan 8.380 nan 0.000 0.434 257 A N 0.615 123.312 122.820 -0.205 0.000 1.849 257 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 257 A C 2.498 180.011 177.584 -0.118 0.000 1.202 257 A CA 1.997 53.865 52.037 -0.281 0.000 0.629 257 A CB -1.194 17.393 19.000 -0.688 0.000 0.834 257 A HN 0.102 nan 8.150 nan 0.000 0.447 258 V N 0.120 119.976 119.914 -0.097 0.000 2.214 258 V HA -0.365 3.754 4.120 -0.002 0.000 0.247 258 V C 2.598 178.702 176.094 0.017 0.000 1.051 258 V CA 2.787 65.103 62.300 0.027 0.000 1.003 258 V CB -0.890 30.938 31.823 0.008 0.000 0.635 258 V HN 0.859 nan 8.190 nan 0.000 0.447 259 E N 0.070 120.262 120.200 -0.014 0.000 2.082 259 E HA -0.351 3.997 4.350 -0.002 0.000 0.215 259 E C 2.139 178.740 176.600 0.002 0.000 1.048 259 E CA 2.289 58.684 56.400 -0.008 0.000 0.869 259 E CB -0.504 29.183 29.700 -0.021 0.000 0.773 259 E HN 0.540 nan 8.360 nan 0.000 0.466 260 A N 0.307 123.124 122.820 -0.005 0.000 1.903 260 A HA -0.287 4.031 4.320 -0.002 0.000 0.219 260 A C 2.441 180.041 177.584 0.027 0.000 1.191 260 A CA 2.559 54.599 52.037 0.006 0.000 0.638 260 A CB -1.177 17.821 19.000 -0.005 0.000 0.823 260 A HN 0.419 nan 8.150 nan 0.000 0.451 261 S N -1.841 113.890 115.700 0.051 0.000 2.406 261 S HA -0.163 4.306 4.470 -0.002 0.000 0.228 261 S C 2.023 176.648 174.600 0.042 0.000 1.020 261 S CA 1.355 59.594 58.200 0.066 0.000 0.965 261 S CB -0.884 62.390 63.200 0.123 0.000 0.798 261 S HN 0.729 nan 8.310 nan 0.000 0.488 262 C N 1.498 120.819 119.300 0.036 0.000 2.462 262 C HA 0.051 4.510 4.460 -0.002 0.000 0.278 262 C C 2.472 177.473 174.990 0.018 0.000 1.253 262 C CA 0.604 59.636 59.018 0.024 0.000 1.713 262 C CB -1.540 26.212 27.740 0.020 0.000 2.049 262 C HN 0.615 nan 8.230 nan 0.000 0.477 263 I N 1.419 121.999 120.570 0.016 0.000 2.248 263 I HA -0.154 4.015 4.170 -0.002 0.000 0.248 263 I C 2.637 178.764 176.117 0.016 0.000 1.107 263 I CA 1.699 63.007 61.300 0.013 0.000 1.373 263 I CB -1.540 36.467 38.000 0.010 0.000 1.055 263 I HN 0.420 nan 8.210 nan 0.000 0.418 264 R N 1.239 121.750 120.500 0.019 0.000 2.066 264 R HA -0.120 4.218 4.340 -0.002 0.000 0.232 264 R C 2.263 178.574 176.300 0.018 0.000 1.131 264 R CA 2.195 58.306 56.100 0.019 0.000 0.955 264 R CB -1.123 29.191 30.300 0.023 0.000 0.851 264 R HN 0.218 nan 8.270 nan 0.000 0.432 265 T N 0.706 115.270 114.554 0.017 0.000 2.849 265 T HA -0.101 4.248 4.350 -0.002 0.000 0.270 265 T C 1.692 176.401 174.700 0.015 0.000 1.066 265 T CA 1.601 63.709 62.100 0.013 0.000 1.130 265 T CB -0.142 68.734 68.868 0.012 0.000 0.864 265 T HN 0.322 nan 8.240 nan 0.000 0.481 266 R N 0.813 121.322 120.500 0.015 0.000 2.056 266 R HA 0.011 4.350 4.340 -0.002 0.000 0.227 266 R C 2.576 178.887 176.300 0.018 0.000 1.149 266 R CA 1.286 57.395 56.100 0.015 0.000 0.937 266 R CB -0.236 30.072 30.300 0.013 0.000 0.835 266 R HN 0.486 nan 8.270 nan 0.000 0.430 267 E N 0.915 121.126 120.200 0.018 0.000 2.187 267 E HA -0.250 4.099 4.350 -0.002 0.000 0.199 267 E C 1.925 178.540 176.600 0.025 0.000 1.004 267 E CA 0.970 57.382 56.400 0.020 0.000 0.813 267 E CB -0.194 29.518 29.700 0.020 0.000 0.736 267 E HN 0.080 nan 8.360 nan 0.000 0.468 268 L N 1.302 122.539 121.223 0.024 0.000 1.944 268 L HA -0.300 4.039 4.340 -0.002 0.000 0.218 268 L C 2.614 179.503 176.870 0.033 0.000 1.075 268 L CA 2.216 57.073 54.840 0.028 0.000 0.767 268 L CB -0.780 41.290 42.059 0.018 0.000 0.890 268 L HN 0.074 nan 8.230 nan 0.000 0.434 269 Q N -0.814 119.002 119.800 0.027 0.000 2.084 269 Q HA -0.147 4.191 4.340 -0.002 0.000 0.202 269 Q C 2.019 178.038 176.000 0.032 0.000 0.978 269 Q CA 1.987 57.809 55.803 0.030 0.000 0.844 269 Q CB -0.468 28.285 28.738 0.024 0.000 0.898 269 Q HN 0.503 nan 8.270 nan 0.000 0.426 270 S N 0.123 115.839 115.700 0.027 0.000 2.547 270 S HA -0.143 4.325 4.470 -0.002 0.000 0.255 270 S C 0.928 175.545 174.600 0.028 0.000 0.977 270 S CA 1.445 59.660 58.200 0.025 0.000 0.960 270 S CB -0.455 62.757 63.200 0.021 0.000 0.746 270 S HN 0.709 nan 8.310 nan 0.000 0.532 271 M N -3.228 116.392 119.600 0.035 0.000 2.722 271 M HA 0.516 4.995 4.480 -0.002 0.000 0.451 271 M C 0.892 177.223 176.300 0.051 0.000 1.225 271 M CA -0.062 55.261 55.300 0.039 0.000 0.874 271 M CB 0.295 32.917 32.600 0.037 0.000 1.736 271 M HN 0.058 nan 8.290 nan 0.000 0.584 272 A N 1.564 124.417 122.820 0.054 0.000 1.956 272 A HA 0.052 4.370 4.320 -0.002 0.000 0.212 272 A C 1.549 179.172 177.584 0.066 0.000 1.188 272 A CA 1.600 53.680 52.037 0.071 0.000 0.675 272 A CB -0.297 18.744 19.000 0.069 0.000 0.845 272 A HN 0.638 nan 8.150 nan 0.000 0.455 273 D N -0.784 119.646 120.400 0.050 0.000 2.305 273 D HA -0.047 4.592 4.640 -0.002 0.000 0.206 273 D C 1.773 178.096 176.300 0.038 0.000 0.974 273 D CA 0.753 54.780 54.000 0.044 0.000 0.871 273 D CB -0.296 40.526 40.800 0.035 0.000 0.947 273 D HN 0.556 nan 8.370 nan 0.000 0.516 274 Q N 0.460 120.281 119.800 0.036 0.000 1.911 274 Q HA 0.045 4.384 4.340 -0.002 0.000 0.202 274 Q C 0.553 176.571 176.000 0.031 0.000 0.976 274 Q CA 0.793 56.613 55.803 0.030 0.000 0.845 274 Q CB -0.070 28.684 28.738 0.027 0.000 0.903 274 Q HN 0.333 nan 8.270 nan 0.000 0.437 275 E N 0.000 120.221 120.200 0.035 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 275 E CA 0.000 56.421 56.400 0.036 0.000 0.976 275 E CB 0.000 29.721 29.700 0.035 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440