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 1l2c_1_A DATA FIRST_RESID 2 DATA SEQUENCE PELPEVETIR RTLLPLIVGK TIEDVRIFWP NIIRHPRDSE AFAARMIGQT DATA SEQUENCE VRGLERRGKF LKFLLDRDAL ISHLRMEGRY AVASALEPLE PHTHVVFCFT DATA SEQUENCE DGSELRYRDV RKFGTMHVYA KEEADRRPPL AELGPEPLSP AFSPAVLAER DATA SEQUENCE AVKTKRSVKA LLLDQTVVAG FGNIYVDESL FRAGILPGRP AASLSSKEIE DATA SEQUENCE RLHEEMVATI GEAVMKGGSX XXXXXXXXXX XXXFQHHLYV YGRQGNPCKR DATA SEQUENCE CGTPIEKTVV AGRGTHYCPR CQR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.296 177.300 -0.007 0.000 1.155 2 P CA 0.000 63.108 63.100 0.013 0.000 0.800 2 P CB 0.000 31.710 31.700 0.018 0.000 0.726 3 E N 0.271 120.473 120.200 0.003 0.000 2.405 3 E HA 0.361 4.710 4.350 -0.001 0.000 0.249 3 E C 0.985 177.518 176.600 -0.111 0.000 1.028 3 E CA -1.034 55.354 56.400 -0.020 0.000 0.897 3 E CB 1.673 31.434 29.700 0.102 0.000 1.262 3 E HN 0.382 nan 8.360 nan 0.000 0.442 4 L N 1.243 122.343 121.223 -0.205 0.000 2.021 4 L HA -0.181 4.158 4.340 -0.001 0.000 0.215 4 L C -0.963 175.745 176.870 -0.270 0.000 1.074 4 L CA 2.007 56.689 54.840 -0.263 0.000 0.760 4 L CB -0.717 41.120 42.059 -0.369 0.000 0.889 4 L HN 0.427 nan 8.230 nan 0.000 0.433 5 P HA -0.144 nan 4.420 nan 0.000 0.216 5 P C 1.067 178.265 177.300 -0.170 0.000 1.153 5 P CA 1.370 64.268 63.100 -0.336 0.000 0.848 5 P CB 0.082 31.451 31.700 -0.551 0.000 0.787 6 E N -0.774 119.368 120.200 -0.097 0.000 2.046 6 E HA -0.095 4.254 4.350 -0.001 0.000 0.190 6 E C 2.038 178.611 176.600 -0.044 0.000 0.982 6 E CA 0.840 57.216 56.400 -0.040 0.000 0.800 6 E CB -1.354 28.346 29.700 -0.000 0.000 0.756 6 E HN -0.017 nan 8.360 nan 0.000 0.449 7 V N 1.143 121.019 119.914 -0.064 0.000 2.343 7 V HA -0.244 3.876 4.120 -0.001 0.000 0.247 7 V C 2.293 178.341 176.094 -0.077 0.000 1.051 7 V CA 1.951 64.215 62.300 -0.060 0.000 1.036 7 V CB -0.463 31.305 31.823 -0.092 0.000 0.654 7 V HN 0.211 nan 8.190 nan 0.000 0.451 8 E N 0.565 120.703 120.200 -0.103 0.000 2.153 8 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 8 E C 2.157 178.707 176.600 -0.083 0.000 0.988 8 E CA 1.941 58.278 56.400 -0.105 0.000 0.811 8 E CB -0.483 29.138 29.700 -0.131 0.000 0.746 8 E HN 0.582 nan 8.360 nan 0.000 0.466 9 T N 0.445 114.957 114.554 -0.070 0.000 2.777 9 T HA -0.029 4.320 4.350 -0.001 0.000 0.266 9 T C 1.879 176.564 174.700 -0.025 0.000 1.040 9 T CA 1.244 63.318 62.100 -0.043 0.000 1.141 9 T CB -0.198 68.653 68.868 -0.029 0.000 0.868 9 T HN 0.156 nan 8.240 nan 0.000 0.444 10 I N 0.675 121.235 120.570 -0.016 0.000 2.226 10 I HA -0.159 4.010 4.170 -0.001 0.000 0.245 10 I C 2.833 178.929 176.117 -0.035 0.000 1.100 10 I CA 1.177 62.481 61.300 0.007 0.000 1.374 10 I CB -0.347 37.682 38.000 0.048 0.000 1.057 10 I HN 0.131 nan 8.210 nan 0.000 0.413 11 R N 1.175 121.629 120.500 -0.077 0.000 2.080 11 R HA -0.252 4.087 4.340 -0.001 0.000 0.236 11 R C 2.719 178.961 176.300 -0.097 0.000 1.137 11 R CA 2.348 58.372 56.100 -0.127 0.000 0.943 11 R CB -0.300 29.918 30.300 -0.136 0.000 0.846 11 R HN 0.279 nan 8.270 nan 0.000 0.431 12 R N -0.142 120.315 120.500 -0.070 0.000 2.120 12 R HA -0.066 4.273 4.340 -0.001 0.000 0.234 12 R C 2.193 178.471 176.300 -0.037 0.000 1.123 12 R CA 2.011 58.078 56.100 -0.054 0.000 0.975 12 R CB -1.597 28.675 30.300 -0.046 0.000 0.866 12 R HN 0.427 nan 8.270 nan 0.000 0.446 13 T N 0.461 115.000 114.554 -0.025 0.000 2.894 13 T HA 0.024 4.373 4.350 -0.001 0.000 0.258 13 T C 1.850 176.550 174.700 0.001 0.000 1.043 13 T CA 1.065 63.163 62.100 -0.004 0.000 1.141 13 T CB -0.130 68.746 68.868 0.014 0.000 0.873 13 T HN 0.203 nan 8.240 nan 0.000 0.449 14 L N 1.280 122.499 121.223 -0.007 0.000 2.109 14 L HA 0.167 4.506 4.340 -0.001 0.000 0.207 14 L C 2.076 178.935 176.870 -0.018 0.000 1.086 14 L CA 1.147 55.990 54.840 0.005 0.000 0.760 14 L CB -0.876 41.176 42.059 -0.011 0.000 0.910 14 L HN 0.146 nan 8.230 nan 0.000 0.437 15 L N 1.228 122.418 121.223 -0.056 0.000 1.978 15 L HA -0.156 4.184 4.340 -0.001 0.000 0.218 15 L C -0.549 176.293 176.870 -0.046 0.000 1.075 15 L CA 2.493 57.294 54.840 -0.064 0.000 0.767 15 L CB -1.936 40.077 42.059 -0.078 0.000 0.890 15 L HN 0.245 nan 8.230 nan 0.000 0.434 16 P HA -0.166 nan 4.420 nan 0.000 0.221 16 P C 1.746 179.025 177.300 -0.034 0.000 1.145 16 P CA 1.174 64.254 63.100 -0.033 0.000 0.795 16 P CB -0.033 31.653 31.700 -0.023 0.000 0.775 17 L N -0.490 120.721 121.223 -0.020 0.000 2.395 17 L HA 0.038 4.377 4.340 -0.001 0.000 0.218 17 L C 2.349 179.186 176.870 -0.055 0.000 1.130 17 L CA 1.298 56.131 54.840 -0.012 0.000 0.826 17 L CB -0.928 41.151 42.059 0.034 0.000 0.941 17 L HN 0.090 nan 8.230 nan 0.000 0.451 18 I N -6.374 114.148 120.570 -0.080 0.000 4.624 18 I HA 0.215 4.385 4.170 -0.001 0.000 0.327 18 I C 0.828 176.818 176.117 -0.212 0.000 1.295 18 I CA -0.225 60.958 61.300 -0.194 0.000 1.267 18 I CB 0.395 38.360 38.000 -0.058 0.000 1.249 18 I HN -0.214 nan 8.210 nan 0.000 0.440 19 V N 4.210 124.053 119.914 -0.119 0.000 2.720 19 V HA 0.265 4.384 4.120 -0.001 0.000 0.307 19 V C 1.487 177.509 176.094 -0.119 0.000 1.071 19 V CA 1.912 64.153 62.300 -0.098 0.000 1.199 19 V CB 0.160 31.942 31.823 -0.067 0.000 0.900 19 V HN 0.855 nan 8.190 nan 0.000 0.494 20 G N 4.498 113.237 108.800 -0.102 0.000 2.205 20 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.261 20 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.261 20 G C 0.270 175.095 174.900 -0.125 0.000 0.980 20 G CA 0.498 45.543 45.100 -0.092 0.000 0.632 20 G HN 0.748 nan 8.290 nan 0.000 0.533 21 K N 0.920 121.180 120.400 -0.233 0.000 2.144 21 K HA 0.534 4.853 4.320 -0.001 0.000 0.270 21 K C -0.258 176.265 176.600 -0.128 0.000 1.005 21 K CA -0.067 56.031 56.287 -0.315 0.000 0.932 21 K CB 1.057 33.041 32.500 -0.861 0.000 1.021 21 K HN 0.094 nan 8.250 nan 0.000 0.462 22 T N 2.772 117.346 114.554 0.032 0.000 2.771 22 T HA 0.340 4.689 4.350 -0.001 0.000 0.281 22 T C 0.413 175.302 174.700 0.314 0.000 0.982 22 T CA -0.657 61.530 62.100 0.145 0.000 0.978 22 T CB 0.496 69.414 68.868 0.083 0.000 0.930 22 T HN 0.341 nan 8.240 nan 0.000 0.447 23 I N 3.029 123.774 120.570 0.292 0.000 2.533 23 I HA 0.085 4.254 4.170 -0.001 0.000 0.284 23 I C 1.529 177.717 176.117 0.119 0.000 1.109 23 I CA 0.251 61.688 61.300 0.228 0.000 1.412 23 I CB 0.745 38.837 38.000 0.154 0.000 1.396 23 I HN 0.818 nan 8.210 nan 0.000 0.543 24 E N 3.743 123.992 120.200 0.082 0.000 2.372 24 E HA 0.037 4.387 4.350 -0.001 0.000 0.201 24 E C -0.263 176.342 176.600 0.009 0.000 0.938 24 E CA 0.200 56.629 56.400 0.048 0.000 0.944 24 E CB 0.720 30.454 29.700 0.058 0.000 0.937 24 E HN 0.693 nan 8.360 nan 0.000 0.495 25 D N -1.012 119.376 120.400 -0.020 0.000 2.654 25 D HA 0.277 4.916 4.640 -0.001 0.000 0.231 25 D C -1.851 174.387 176.300 -0.104 0.000 1.239 25 D CA -0.526 53.444 54.000 -0.050 0.000 0.790 25 D CB 2.435 43.210 40.800 -0.042 0.000 1.480 25 D HN -0.108 nan 8.370 nan 0.000 0.442 26 V N 2.852 122.682 119.914 -0.139 0.000 2.482 26 V HA 0.553 4.672 4.120 -0.001 0.000 0.295 26 V C -0.329 175.601 176.094 -0.272 0.000 1.026 26 V CA -0.670 61.472 62.300 -0.263 0.000 0.856 26 V CB 1.700 33.390 31.823 -0.221 0.000 1.001 26 V HN 0.409 nan 8.190 nan 0.000 0.424 27 R N 5.045 125.321 120.500 -0.374 0.000 2.387 27 R HA 0.742 5.081 4.340 -0.001 0.000 0.314 27 R C -1.179 174.641 176.300 -0.800 0.000 0.958 27 R CA -0.560 55.248 56.100 -0.487 0.000 0.846 27 R CB 2.249 32.336 30.300 -0.355 0.000 1.147 27 R HN 0.594 nan 8.270 nan 0.000 0.447 28 I N 3.480 123.583 120.570 -0.778 0.000 2.418 28 I HA 0.230 4.399 4.170 -0.001 0.000 0.287 28 I C -0.172 175.556 176.117 -0.649 0.000 1.008 28 I CA -0.421 60.483 61.300 -0.660 0.000 1.104 28 I CB 1.292 39.075 38.000 -0.362 0.000 1.264 28 I HN 0.614 nan 8.210 nan 0.000 0.438 29 F N 4.188 124.194 119.950 0.094 0.000 2.731 29 F HA 0.158 4.684 4.527 -0.001 0.000 0.298 29 F C 0.606 176.580 175.800 0.290 0.000 1.106 29 F CA -0.323 57.774 58.000 0.163 0.000 1.329 29 F CB 0.289 39.396 39.000 0.179 0.000 1.100 29 F HN 0.451 nan 8.300 nan 0.000 0.592 30 W N 3.062 124.420 121.300 0.096 0.000 2.451 30 W HA 0.263 4.922 4.660 -0.001 0.000 0.285 30 W C -2.453 174.008 176.519 -0.096 0.000 1.024 30 W CA -1.845 55.488 57.345 -0.019 0.000 1.421 30 W CB 1.479 30.828 29.460 -0.184 0.000 1.319 30 W HN -0.117 nan 8.180 nan 0.000 0.366 31 P HA -0.242 nan 4.420 nan 0.000 0.217 31 P C 1.061 178.070 177.300 -0.485 0.000 1.151 31 P CA 2.173 64.996 63.100 -0.462 0.000 0.849 31 P CB 0.222 31.669 31.700 -0.422 0.000 0.787 32 N N -0.903 117.379 118.700 -0.697 0.000 2.348 32 N HA -0.116 4.623 4.740 -0.001 0.000 0.185 32 N C 1.557 176.967 175.510 -0.167 0.000 1.019 32 N CA 0.455 53.268 53.050 -0.395 0.000 0.880 32 N CB -0.436 37.853 38.487 -0.330 0.000 0.965 32 N HN 0.182 nan 8.380 nan 0.000 0.437 33 I N 1.025 121.536 120.570 -0.099 0.000 2.394 33 I HA -0.129 4.041 4.170 -0.001 0.000 0.251 33 I C 0.287 176.283 176.117 -0.201 0.000 1.136 33 I CA 0.436 61.720 61.300 -0.026 0.000 1.425 33 I CB 0.020 38.061 38.000 0.068 0.000 1.079 33 I HN 0.086 nan 8.210 nan 0.000 0.425 34 I N 2.161 122.520 120.570 -0.351 0.000 2.421 34 I HA 0.006 4.175 4.170 -0.001 0.000 0.291 34 I C 1.221 177.121 176.117 -0.363 0.000 1.089 34 I CA 0.639 61.628 61.300 -0.519 0.000 1.354 34 I CB 0.492 38.077 38.000 -0.691 0.000 1.413 34 I HN 0.228 nan 8.210 nan 0.000 0.513 35 R N 3.683 123.950 120.500 -0.388 0.000 2.175 35 R HA 0.155 4.494 4.340 -0.001 0.000 0.202 35 R C 0.387 176.548 176.300 -0.232 0.000 1.018 35 R CA 0.523 56.402 56.100 -0.368 0.000 1.029 35 R CB 0.167 30.080 30.300 -0.646 0.000 0.959 35 R HN 0.608 nan 8.270 nan 0.000 0.480 36 H N 0.484 119.356 119.070 -0.329 0.000 3.099 36 H HA 0.255 4.811 4.556 -0.001 0.000 0.342 36 H C -2.825 172.480 175.328 -0.038 0.000 1.054 36 H CA -1.828 54.133 56.048 -0.146 0.000 1.328 36 H CB 2.823 32.521 29.762 -0.106 0.000 1.876 36 H HN -0.172 nan 8.280 nan 0.000 0.495 37 P HA 0.077 nan 4.420 nan 0.000 0.272 37 P C 1.020 178.154 177.300 -0.277 0.000 1.223 37 P CA 0.122 62.860 63.100 -0.604 0.000 0.784 37 P CB 0.901 32.393 31.700 -0.347 0.000 0.923 38 R N 1.744 122.092 120.500 -0.253 0.000 2.091 38 R HA -0.171 4.169 4.340 -0.001 0.000 0.238 38 R C 1.002 177.212 176.300 -0.150 0.000 1.136 38 R CA 2.041 58.044 56.100 -0.162 0.000 0.959 38 R CB -1.757 nan 30.300 nan 0.000 0.856 38 R HN 0.626 nan 8.270 nan 0.000 0.437 39 D N 0.107 120.432 120.400 -0.125 0.000 2.358 39 D HA 0.040 4.680 4.640 -0.001 0.000 0.258 39 D C 1.221 177.471 176.300 -0.084 0.000 1.223 39 D CA 0.636 54.576 54.000 -0.100 0.000 0.886 39 D CB 1.168 41.923 40.800 -0.074 0.000 1.120 39 D HN 0.356 nan 8.370 nan 0.000 0.482 40 S N 2.239 117.866 115.700 -0.120 0.000 2.474 40 S HA -0.171 4.298 4.470 -0.001 0.000 0.235 40 S C 1.757 176.342 174.600 -0.026 0.000 0.997 40 S CA 1.143 59.270 58.200 -0.123 0.000 0.949 40 S CB -0.345 62.727 63.200 -0.213 0.000 0.766 40 S HN 0.539 nan 8.310 nan 0.000 0.517 41 E N 1.512 121.690 120.200 -0.037 0.000 2.152 41 E HA 0.328 4.677 4.350 -0.001 0.000 0.192 41 E C 2.139 178.741 176.600 0.003 0.000 0.983 41 E CA 1.087 57.473 56.400 -0.023 0.000 0.818 41 E CB -1.177 28.501 29.700 -0.037 0.000 0.758 41 E HN 0.847 nan 8.360 nan 0.000 0.467 42 A N -0.410 122.414 122.820 0.007 0.000 1.930 42 A HA 0.203 4.523 4.320 -0.001 0.000 0.215 42 A C 2.147 179.753 177.584 0.037 0.000 1.176 42 A CA 1.276 53.316 52.037 0.004 0.000 0.632 42 A CB -0.513 18.476 19.000 -0.019 0.000 0.819 42 A HN 0.570 nan 8.150 nan 0.000 0.445 43 F N 1.237 121.129 119.950 -0.095 0.000 2.069 43 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 43 F C 2.482 178.245 175.800 -0.062 0.000 1.113 43 F CA 1.583 59.534 58.000 -0.082 0.000 1.214 43 F CB -0.374 38.562 39.000 -0.106 0.000 0.978 43 F HN 0.252 nan 8.300 nan 0.000 0.474 44 A N 0.604 123.513 122.820 0.149 0.000 1.858 44 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 44 A C 2.419 179.964 177.584 -0.065 0.000 1.190 44 A CA 1.957 53.998 52.037 0.008 0.000 0.617 44 A CB -1.689 17.318 19.000 0.012 0.000 0.827 44 A HN 0.562 nan 8.150 nan 0.000 0.443 45 A N 0.776 123.572 122.820 -0.040 0.000 1.908 45 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 45 A C 2.226 179.779 177.584 -0.052 0.000 1.181 45 A CA 1.973 53.986 52.037 -0.040 0.000 0.627 45 A CB -0.608 18.376 19.000 -0.026 0.000 0.818 45 A HN 0.736 nan 8.150 nan 0.000 0.445 46 R N -1.116 119.340 120.500 -0.073 0.000 2.189 46 R HA 0.078 4.417 4.340 -0.001 0.000 0.223 46 R C 1.757 178.005 176.300 -0.086 0.000 1.092 46 R CA 1.660 57.717 56.100 -0.073 0.000 0.989 46 R CB -0.385 29.869 30.300 -0.076 0.000 0.876 46 R HN 0.485 nan 8.270 nan 0.000 0.457 47 M N 0.899 120.424 119.600 -0.125 0.000 2.435 47 M HA 0.187 4.666 4.480 -0.001 0.000 0.265 47 M C 0.474 176.757 176.300 -0.028 0.000 1.104 47 M CA 0.257 55.501 55.300 -0.093 0.000 1.140 47 M CB 0.294 32.812 32.600 -0.135 0.000 1.372 47 M HN 0.014 nan 8.290 nan 0.000 0.456 48 I N 1.206 121.759 120.570 -0.027 0.000 2.821 48 I HA -0.132 4.037 4.170 -0.001 0.000 0.294 48 I C 1.316 177.438 176.117 0.009 0.000 1.210 48 I CA 0.979 62.278 61.300 -0.002 0.000 1.430 48 I CB 0.100 38.093 38.000 -0.011 0.000 1.356 48 I HN 0.626 nan 8.210 nan 0.000 0.563 49 G N 4.063 112.881 108.800 0.030 0.000 2.213 49 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.236 49 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.236 49 G C 0.215 175.134 174.900 0.033 0.000 0.991 49 G CA -0.448 44.670 45.100 0.030 0.000 0.629 49 G HN 0.588 nan 8.290 nan 0.000 0.517 50 Q N 0.737 120.557 119.800 0.034 0.000 2.260 50 Q HA 0.575 4.914 4.340 -0.001 0.000 0.242 50 Q C -0.415 175.617 176.000 0.053 0.000 0.932 50 Q CA 0.130 55.952 55.803 0.032 0.000 0.891 50 Q CB 1.242 29.989 28.738 0.016 0.000 1.222 50 Q HN 0.215 nan 8.270 nan 0.000 0.453 51 T N 0.917 115.493 114.554 0.037 0.000 2.859 51 T HA 0.292 4.641 4.350 -0.001 0.000 0.281 51 T C -0.265 174.448 174.700 0.021 0.000 1.005 51 T CA -0.640 61.479 62.100 0.032 0.000 1.025 51 T CB 1.212 70.086 68.868 0.011 0.000 0.977 51 T HN 0.261 nan 8.240 nan 0.000 0.458 52 V N 4.991 124.911 119.914 0.011 0.000 2.479 52 V HA 0.143 4.262 4.120 -0.001 0.000 0.281 52 V C 1.275 177.362 176.094 -0.012 0.000 1.031 52 V CA 0.011 62.317 62.300 0.010 0.000 1.038 52 V CB 0.464 32.282 31.823 -0.008 0.000 0.981 52 V HN 0.744 nan 8.190 nan 0.000 0.478 53 R N 3.152 123.651 120.500 -0.001 0.000 2.254 53 R HA 0.390 4.729 4.340 -0.001 0.000 0.193 53 R C 0.698 176.985 176.300 -0.023 0.000 0.929 53 R CA 0.702 56.794 56.100 -0.013 0.000 1.038 53 R CB 0.893 31.189 30.300 -0.007 0.000 1.009 53 R HN 0.828 nan 8.270 nan 0.000 0.512 54 G N 0.368 109.155 108.800 -0.022 0.000 2.441 54 G HA2 0.415 4.375 3.960 -0.001 0.000 0.294 54 G HA3 0.415 4.375 3.960 -0.001 0.000 0.294 54 G C -2.310 172.542 174.900 -0.080 0.000 1.393 54 G CA -0.616 44.455 45.100 -0.048 0.000 0.796 54 G HN -0.007 nan 8.290 nan 0.000 0.494 55 L N 0.200 121.344 121.223 -0.131 0.000 2.476 55 L HA 0.725 5.064 4.340 -0.001 0.000 0.269 55 L C -0.409 176.343 176.870 -0.197 0.000 0.965 55 L CA -0.505 54.189 54.840 -0.244 0.000 0.845 55 L CB 1.685 43.542 42.059 -0.336 0.000 1.259 55 L HN 0.762 nan 8.230 nan 0.000 0.403 56 E N 3.487 123.574 120.200 -0.189 0.000 2.370 56 E HA 0.649 4.998 4.350 -0.001 0.000 0.259 56 E C -1.268 175.254 176.600 -0.130 0.000 0.947 56 E CA -1.176 55.147 56.400 -0.130 0.000 0.809 56 E CB 2.654 32.305 29.700 -0.082 0.000 1.300 56 E HN 0.463 nan 8.360 nan 0.000 0.419 57 R N 0.846 121.296 120.500 -0.085 0.000 2.686 57 R HA 0.523 4.862 4.340 -0.001 0.000 0.283 57 R C -1.474 174.815 176.300 -0.019 0.000 0.978 57 R CA -0.796 55.271 56.100 -0.056 0.000 0.897 57 R CB 1.612 31.866 30.300 -0.076 0.000 1.192 57 R HN 0.375 nan 8.270 nan 0.000 0.457 58 R N 2.740 123.262 120.500 0.037 0.000 2.500 58 R HA 0.400 4.739 4.340 -0.001 0.000 0.299 58 R C -0.023 176.361 176.300 0.142 0.000 1.038 58 R CA 0.750 56.883 56.100 0.054 0.000 0.903 58 R CB 1.220 31.536 30.300 0.027 0.000 1.177 58 R HN 0.924 nan 8.270 nan 0.000 0.455 59 G N 3.761 112.603 108.800 0.071 0.000 2.591 59 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.298 59 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.298 59 G C 0.112 175.009 174.900 -0.005 0.000 1.195 59 G CA 0.483 45.627 45.100 0.073 0.000 0.989 59 G HN 0.583 nan 8.290 nan 0.000 0.551 60 K N 0.128 120.480 120.400 -0.080 0.000 2.404 60 K HA 0.347 4.667 4.320 -0.001 0.000 0.194 60 K C 0.170 176.491 176.600 -0.466 0.000 1.023 60 K CA -0.137 55.963 56.287 -0.312 0.000 1.094 60 K CB 0.207 32.444 32.500 -0.439 0.000 0.841 60 K HN 0.229 nan 8.250 nan 0.000 0.523 61 F N 1.130 120.976 119.950 -0.175 0.000 2.375 61 F HA 0.293 4.819 4.527 -0.001 0.000 0.333 61 F C 0.484 176.243 175.800 -0.068 0.000 1.104 61 F CA -0.876 57.063 58.000 -0.101 0.000 1.149 61 F CB 0.629 39.630 39.000 0.002 0.000 1.190 61 F HN -0.230 nan 8.300 nan 0.000 0.533 62 L N 2.564 123.886 121.223 0.164 0.000 2.317 62 L HA 0.438 4.778 4.340 -0.001 0.000 0.281 62 L C -0.289 176.591 176.870 0.015 0.000 1.024 62 L CA -0.742 54.087 54.840 -0.018 0.000 0.810 62 L CB 1.715 43.709 42.059 -0.109 0.000 1.240 62 L HN 0.552 nan 8.230 nan 0.000 0.427 63 K N 3.803 124.132 120.400 -0.120 0.000 2.473 63 K HA 0.385 4.705 4.320 -0.001 0.000 0.246 63 K C -1.244 175.276 176.600 -0.132 0.000 1.011 63 K CA -0.509 55.758 56.287 -0.032 0.000 0.984 63 K CB 0.582 33.075 32.500 -0.012 0.000 1.250 63 K HN 0.255 nan 8.250 nan 0.000 0.454 64 F N 4.779 124.708 119.950 -0.035 0.000 2.471 64 F HA 0.195 4.722 4.527 -0.001 0.000 0.365 64 F C 0.322 176.092 175.800 -0.051 0.000 1.095 64 F CA -0.449 57.505 58.000 -0.077 0.000 1.174 64 F CB 0.560 39.478 39.000 -0.136 0.000 1.105 64 F HN 0.190 nan 8.300 nan 0.000 0.535 65 L N 5.864 127.134 121.223 0.077 0.000 2.257 65 L HA 0.401 4.741 4.340 -0.001 0.000 0.290 65 L C 0.117 177.016 176.870 0.047 0.000 1.044 65 L CA -0.271 54.598 54.840 0.048 0.000 0.810 65 L CB 0.633 42.697 42.059 0.008 0.000 1.193 65 L HN 0.661 nan 8.230 nan 0.000 0.425 66 L N 1.579 122.827 121.223 0.042 0.000 2.793 66 L HA 0.385 4.724 4.340 -0.001 0.000 0.188 66 L C 0.929 177.810 176.870 0.018 0.000 1.949 66 L CA -0.788 54.069 54.840 0.028 0.000 2.556 66 L CB 0.294 42.363 42.059 0.017 0.000 2.898 66 L HN 0.505 nan 8.230 nan 0.000 0.621 67 D N -0.086 120.322 120.400 0.014 0.000 2.146 67 D HA -0.057 4.583 4.640 -0.001 0.000 0.209 67 D C 2.061 178.369 176.300 0.013 0.000 0.973 67 D CA 1.546 55.553 54.000 0.012 0.000 0.860 67 D CB 0.206 41.012 40.800 0.010 0.000 1.015 67 D HN 0.423 nan 8.370 nan 0.000 0.465 68 R N 0.719 121.228 120.500 0.014 0.000 2.250 68 R HA 0.083 4.422 4.340 -0.001 0.000 0.194 68 R C 0.743 177.060 176.300 0.028 0.000 0.927 68 R CA 0.443 56.555 56.100 0.019 0.000 1.052 68 R CB -0.229 30.082 30.300 0.017 0.000 1.055 68 R HN 0.105 nan 8.270 nan 0.000 0.537 69 D N -0.757 119.658 120.400 0.025 0.000 2.384 69 D HA 0.670 5.309 4.640 -0.001 0.000 0.250 69 D C -0.956 175.372 176.300 0.048 0.000 1.029 69 D CA -0.177 53.847 54.000 0.039 0.000 0.990 69 D CB 1.841 42.650 40.800 0.014 0.000 1.175 69 D HN 0.376 nan 8.370 nan 0.000 0.532 70 A N 0.825 123.690 122.820 0.076 0.000 2.330 70 A HA 0.506 4.825 4.320 -0.001 0.000 0.313 70 A C -1.166 176.488 177.584 0.116 0.000 1.124 70 A CA -0.655 51.440 52.037 0.096 0.000 0.774 70 A CB 0.946 20.007 19.000 0.101 0.000 1.198 70 A HN 0.376 nan 8.150 nan 0.000 0.465 71 L N 3.873 125.185 121.223 0.149 0.000 2.265 71 L HA 0.635 4.974 4.340 -0.001 0.000 0.289 71 L C -0.988 176.064 176.870 0.304 0.000 1.033 71 L CA -0.080 54.867 54.840 0.178 0.000 0.814 71 L CB 0.342 42.441 42.059 0.067 0.000 1.203 71 L HN 0.551 nan 8.230 nan 0.000 0.423 72 I N 4.558 125.302 120.570 0.289 0.000 2.297 72 I HA 0.306 4.475 4.170 -0.001 0.000 0.291 72 I C 0.152 176.534 176.117 0.442 0.000 1.033 72 I CA -0.071 61.424 61.300 0.326 0.000 1.253 72 I CB 1.283 39.415 38.000 0.221 0.000 1.396 72 I HN 0.675 nan 8.210 nan 0.000 0.476 73 S N 6.038 122.031 115.700 0.489 0.000 2.449 73 S HA 0.370 4.839 4.470 -0.001 0.000 0.310 73 S C -0.865 174.015 174.600 0.467 0.000 1.096 73 S CA -0.520 57.974 58.200 0.490 0.000 1.095 73 S CB 0.641 64.193 63.200 0.586 0.000 1.007 73 S HN 0.552 nan 8.310 nan 0.000 0.474 74 H N 5.550 124.807 119.070 0.312 0.000 2.587 74 H HA 0.391 4.947 4.556 -0.001 0.000 0.325 74 H C 0.135 175.558 175.328 0.160 0.000 1.012 74 H CA -0.656 55.444 56.048 0.088 0.000 1.213 74 H CB 1.304 31.026 29.762 -0.066 0.000 1.431 74 H HN 0.563 nan 8.280 nan 0.000 0.492 75 L N 4.442 125.855 121.223 0.317 0.000 2.465 75 L HA -0.025 4.314 4.340 -0.001 0.000 0.224 75 L C 1.773 178.854 176.870 0.351 0.000 1.145 75 L CA 0.659 55.715 54.840 0.360 0.000 0.834 75 L CB -0.639 41.567 42.059 0.244 0.000 0.944 75 L HN 0.622 nan 8.230 nan 0.000 0.451 76 R N -1.434 119.369 120.500 0.505 0.000 3.853 76 R HA -0.295 4.044 4.340 -0.001 0.000 0.440 76 R C 1.512 177.946 176.300 0.225 0.000 0.241 76 R CA 2.083 58.379 56.100 0.327 0.000 1.395 76 R CB -1.789 28.679 30.300 0.280 0.000 0.984 76 R HN 0.121 nan 8.270 nan 0.000 0.570 77 M N 0.874 120.596 119.600 0.203 0.000 2.325 77 M HA 0.063 4.543 4.480 -0.001 0.000 0.265 77 M C 1.228 177.549 176.300 0.035 0.000 1.094 77 M CA 1.687 57.057 55.300 0.117 0.000 1.161 77 M CB -0.354 32.322 32.600 0.127 0.000 1.358 77 M HN 0.431 nan 8.290 nan 0.000 0.446 78 E N -0.466 119.729 120.200 -0.009 0.000 2.676 78 E HA 0.224 4.573 4.350 -0.001 0.000 0.222 78 E C 0.586 177.135 176.600 -0.085 0.000 0.968 78 E CA -0.299 56.061 56.400 -0.066 0.000 1.090 78 E CB 0.911 30.523 29.700 -0.148 0.000 1.066 78 E HN 0.323 nan 8.360 nan 0.000 0.496 79 G N 1.379 110.164 108.800 -0.025 0.000 2.414 79 G HA2 0.380 4.339 3.960 -0.001 0.000 0.236 79 G HA3 0.380 4.339 3.960 -0.001 0.000 0.236 79 G C -0.047 174.772 174.900 -0.135 0.000 1.293 79 G CA 0.248 45.270 45.100 -0.129 0.000 0.869 79 G HN 0.240 nan 8.290 nan 0.000 0.556 80 R N 0.683 120.971 120.500 -0.353 0.000 2.643 80 R HA 0.659 4.999 4.340 -0.001 0.000 0.269 80 R C -1.621 174.564 176.300 -0.192 0.000 1.037 80 R CA -0.898 55.117 56.100 -0.142 0.000 0.894 80 R CB 0.861 31.104 30.300 -0.095 0.000 1.238 80 R HN 0.715 nan 8.270 nan 0.000 0.459 81 Y N 0.321 120.698 120.300 0.129 0.000 2.446 81 Y HA 0.826 5.375 4.550 -0.001 0.000 0.338 81 Y C 0.592 176.578 175.900 0.143 0.000 1.055 81 Y CA -0.223 57.998 58.100 0.202 0.000 1.101 81 Y CB 2.787 41.427 38.460 0.300 0.000 1.221 81 Y HN 1.087 nan 8.280 nan 0.000 0.460 82 A N 1.646 124.665 122.820 0.332 0.000 2.574 82 A HA 0.751 5.070 4.320 -0.001 0.000 0.297 82 A C -1.990 175.736 177.584 0.236 0.000 1.062 82 A CA -0.662 51.508 52.037 0.221 0.000 0.686 82 A CB 1.095 20.175 19.000 0.133 0.000 1.285 82 A HN 0.439 nan 8.150 nan 0.000 0.403 83 V N 0.896 120.928 119.914 0.197 0.000 2.483 83 V HA 0.870 4.990 4.120 -0.001 0.000 0.295 83 V C 0.471 176.657 176.094 0.152 0.000 1.035 83 V CA 0.525 62.948 62.300 0.205 0.000 0.896 83 V CB 1.130 33.069 31.823 0.194 0.000 0.986 83 V HN 1.797 nan 8.190 nan 0.000 0.447 84 A N 2.961 125.873 122.820 0.154 0.000 2.564 84 A HA 0.750 5.069 4.320 -0.001 0.000 0.291 84 A C -0.404 177.246 177.584 0.110 0.000 1.102 84 A CA -0.406 51.698 52.037 0.112 0.000 0.660 84 A CB 1.418 20.470 19.000 0.087 0.000 1.283 84 A HN 0.774 nan 8.150 nan 0.000 0.430 85 S N -0.074 115.675 115.700 0.082 0.000 2.533 85 S HA 0.399 4.868 4.470 -0.001 0.000 0.282 85 S C 1.271 175.911 174.600 0.067 0.000 1.304 85 S CA 0.270 58.514 58.200 0.074 0.000 1.063 85 S CB 0.724 63.956 63.200 0.053 0.000 0.881 85 S HN 1.947 nan 8.310 nan 0.000 0.493 86 A N 5.002 127.865 122.820 0.070 0.000 2.168 86 A HA 0.152 4.471 4.320 -0.001 0.000 0.215 86 A C 1.671 179.279 177.584 0.040 0.000 1.152 86 A CA 0.662 52.733 52.037 0.057 0.000 0.716 86 A CB -0.424 18.612 19.000 0.059 0.000 0.794 86 A HN 0.870 nan 8.150 nan 0.000 0.465 87 L N -0.671 120.574 121.223 0.037 0.000 2.558 87 L HA 0.101 4.440 4.340 -0.001 0.000 0.225 87 L C 0.519 177.399 176.870 0.017 0.000 1.128 87 L CA 0.122 54.977 54.840 0.025 0.000 0.868 87 L CB -0.075 41.999 42.059 0.025 0.000 1.006 87 L HN 0.362 nan 8.230 nan 0.000 0.454 88 E N -0.085 120.126 120.200 0.019 0.000 2.250 88 E HA 0.324 4.673 4.350 -0.001 0.000 0.269 88 E C -2.201 174.398 176.600 -0.002 0.000 1.018 88 E CA -2.025 54.380 56.400 0.009 0.000 0.873 88 E CB 0.778 30.486 29.700 0.014 0.000 1.134 88 E HN -0.104 nan 8.360 nan 0.000 0.403 89 P HA 0.093 nan 4.420 nan 0.000 0.275 89 P C -0.735 176.540 177.300 -0.042 0.000 1.227 89 P CA -0.098 62.980 63.100 -0.036 0.000 0.781 89 P CB 0.479 32.154 31.700 -0.043 0.000 0.906 90 L N 1.693 122.877 121.223 -0.065 0.000 2.464 90 L HA 0.173 4.512 4.340 -0.001 0.000 0.264 90 L C 1.002 177.817 176.870 -0.092 0.000 1.199 90 L CA -0.316 54.481 54.840 -0.072 0.000 0.818 90 L CB 0.049 42.042 42.059 -0.110 0.000 1.102 90 L HN 0.343 nan 8.230 nan 0.000 0.473 91 E N 1.139 121.288 120.200 -0.086 0.000 2.314 91 E HA 0.306 4.655 4.350 -0.001 0.000 0.262 91 E C -2.270 174.233 176.600 -0.162 0.000 1.093 91 E CA -1.560 54.781 56.400 -0.098 0.000 0.908 91 E CB 0.179 29.839 29.700 -0.067 0.000 1.091 91 E HN 0.289 nan 8.360 nan 0.000 0.425 92 P HA 0.069 nan 4.420 nan 0.000 0.271 92 P C -0.907 176.171 177.300 -0.370 0.000 1.218 92 P CA 0.351 63.229 63.100 -0.371 0.000 0.780 92 P CB 0.389 31.838 31.700 -0.420 0.000 0.901 93 H N -1.937 116.970 119.070 -0.271 0.000 2.936 93 H HA -0.113 4.442 4.556 -0.001 0.000 0.276 93 H C -0.498 174.401 175.328 -0.715 0.000 1.216 93 H CA 0.712 56.481 56.048 -0.464 0.000 1.132 93 H CB -2.611 26.978 29.762 -0.288 0.000 1.303 93 H HN 0.327 nan 8.280 nan 0.000 0.370 94 T N 0.472 114.768 114.554 -0.431 0.000 2.729 94 T HA 0.246 4.595 4.350 -0.001 0.000 0.296 94 T C 1.170 175.786 174.700 -0.141 0.000 0.928 94 T CA -0.175 61.777 62.100 -0.247 0.000 1.045 94 T CB 0.567 69.379 68.868 -0.095 0.000 0.902 94 T HN 0.465 nan 8.240 nan 0.000 0.500 95 H N 1.037 120.271 119.070 0.274 0.000 2.729 95 H HA 0.399 4.954 4.556 -0.001 0.000 0.263 95 H C 0.207 175.703 175.328 0.280 0.000 0.961 95 H CA -0.118 56.160 56.048 0.383 0.000 1.217 95 H CB 0.875 30.845 29.762 0.347 0.000 1.447 95 H HN 0.273 nan 8.280 nan 0.000 0.496 96 V N 1.512 121.615 119.914 0.315 0.000 2.733 96 V HA 0.339 4.458 4.120 -0.001 0.000 0.306 96 V C -0.955 175.137 176.094 -0.004 0.000 1.084 96 V CA -0.888 61.420 62.300 0.013 0.000 0.905 96 V CB 2.735 34.552 31.823 -0.010 0.000 1.010 96 V HN -0.130 nan 8.190 nan 0.000 0.424 97 V N 4.536 124.307 119.914 -0.239 0.000 2.638 97 V HA 0.564 4.683 4.120 -0.001 0.000 0.306 97 V C -1.193 174.642 176.094 -0.432 0.000 1.052 97 V CA -0.491 61.724 62.300 -0.142 0.000 0.885 97 V CB 1.966 33.821 31.823 0.053 0.000 0.999 97 V HN 0.705 nan 8.190 nan 0.000 0.424 98 F N 3.051 122.916 119.950 -0.141 0.000 2.361 98 F HA 0.471 4.997 4.527 -0.001 0.000 0.364 98 F C 0.455 175.910 175.800 -0.575 0.000 1.117 98 F CA -0.522 57.276 58.000 -0.337 0.000 1.071 98 F CB 1.019 39.773 39.000 -0.410 0.000 1.188 98 F HN 0.353 nan 8.300 nan 0.000 0.464 99 C N 4.460 123.585 119.300 -0.291 0.000 2.347 99 C HA 0.553 5.012 4.460 -0.001 0.000 0.353 99 C C 0.035 174.874 174.990 -0.251 0.000 1.273 99 C CA -0.995 57.872 59.018 -0.251 0.000 1.861 99 C CB -0.892 26.798 27.740 -0.084 0.000 2.420 99 C HN 0.518 nan 8.230 nan 0.000 0.542 100 F N 1.145 121.148 119.950 0.090 0.000 2.403 100 F HA 0.383 4.909 4.527 -0.001 0.000 0.326 100 F C 1.947 177.777 175.800 0.050 0.000 1.081 100 F CA -0.789 57.251 58.000 0.067 0.000 1.041 100 F CB 0.693 39.731 39.000 0.063 0.000 1.234 100 F HN 0.690 nan 8.300 nan 0.000 0.503 101 T N -3.218 111.487 114.554 0.251 0.000 2.977 101 T HA -0.172 4.178 4.350 -0.001 0.000 0.271 101 T C 0.903 175.673 174.700 0.116 0.000 1.105 101 T CA 1.303 63.487 62.100 0.139 0.000 1.116 101 T CB -0.529 68.399 68.868 0.100 0.000 0.878 101 T HN 0.611 nan 8.240 nan 0.000 0.509 102 D N 0.618 121.101 120.400 0.138 0.000 2.328 102 D HA 0.248 4.888 4.640 -0.001 0.000 0.221 102 D C 1.588 177.950 176.300 0.104 0.000 1.072 102 D CA 0.422 54.479 54.000 0.095 0.000 0.850 102 D CB -0.616 40.222 40.800 0.063 0.000 0.922 102 D HN 0.569 nan 8.370 nan 0.000 0.516 103 G N -0.821 108.055 108.800 0.127 0.000 2.194 103 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.236 103 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.236 103 G C 0.424 175.402 174.900 0.130 0.000 0.987 103 G CA 0.217 45.381 45.100 0.106 0.000 0.635 103 G HN 0.449 nan 8.290 nan 0.000 0.520 104 S N 0.433 116.253 115.700 0.200 0.000 2.730 104 S HA 0.714 5.183 4.470 -0.001 0.000 0.284 104 S C -0.064 174.719 174.600 0.304 0.000 1.153 104 S CA 0.160 58.510 58.200 0.250 0.000 0.995 104 S CB 1.407 64.776 63.200 0.282 0.000 1.058 104 S HN 0.812 nan 8.310 nan 0.000 0.552 105 E N 0.019 120.383 120.200 0.275 0.000 2.375 105 E HA 0.485 4.835 4.350 -0.001 0.000 0.280 105 E C -1.801 174.924 176.600 0.209 0.000 0.972 105 E CA -0.909 55.553 56.400 0.103 0.000 0.782 105 E CB 0.936 30.657 29.700 0.035 0.000 1.229 105 E HN 0.298 nan 8.360 nan 0.000 0.439 106 L N 2.014 123.330 121.223 0.155 0.000 2.265 106 L HA 0.466 4.805 4.340 -0.001 0.000 0.289 106 L C -0.875 176.220 176.870 0.375 0.000 1.033 106 L CA -0.150 54.897 54.840 0.345 0.000 0.814 106 L CB 0.654 42.936 42.059 0.371 0.000 1.203 106 L HN 0.542 nan 8.230 nan 0.000 0.423 107 R N 4.504 125.209 120.500 0.341 0.000 2.460 107 R HA 0.354 4.693 4.340 -0.001 0.000 0.303 107 R C -1.542 174.922 176.300 0.272 0.000 0.968 107 R CA -0.649 55.614 56.100 0.271 0.000 0.889 107 R CB 1.592 31.984 30.300 0.155 0.000 1.123 107 R HN 0.621 nan 8.270 nan 0.000 0.455 108 Y N 2.960 123.300 120.300 0.067 0.000 2.334 108 Y HA 0.379 4.928 4.550 -0.001 0.000 0.336 108 Y C -0.609 175.242 175.900 -0.080 0.000 0.960 108 Y CA -0.699 57.305 58.100 -0.161 0.000 1.164 108 Y CB 0.913 39.273 38.460 -0.168 0.000 1.155 108 Y HN 0.420 nan 8.280 nan 0.000 0.478 109 R N 3.840 123.940 120.500 -0.667 0.000 2.664 109 R HA 0.426 4.765 4.340 -0.001 0.000 0.286 109 R C -1.571 174.334 176.300 -0.657 0.000 0.967 109 R CA -1.001 54.800 56.100 -0.498 0.000 0.933 109 R CB 1.470 31.607 30.300 -0.272 0.000 1.146 109 R HN 0.623 nan 8.270 nan 0.000 0.468 110 D N 1.909 122.111 120.400 -0.330 0.000 2.362 110 D HA 0.028 4.667 4.640 -0.001 0.000 0.228 110 D C 0.571 176.800 176.300 -0.118 0.000 1.326 110 D CA -0.216 53.657 54.000 -0.212 0.000 0.927 110 D CB 1.175 41.921 40.800 -0.089 0.000 1.501 110 D HN 0.217 nan 8.370 nan 0.000 0.519 111 V N 3.787 123.531 119.914 -0.284 0.000 2.278 111 V HA -0.246 3.873 4.120 -0.001 0.000 0.251 111 V C 2.265 178.105 176.094 -0.424 0.000 1.062 111 V CA 1.868 63.860 62.300 -0.513 0.000 1.038 111 V CB -0.278 31.200 31.823 -0.574 0.000 0.646 111 V HN 0.496 nan 8.190 nan 0.000 0.447 112 R N -0.463 119.766 120.500 -0.451 0.000 2.299 112 R HA 0.095 4.434 4.340 -0.001 0.000 0.197 112 R C 0.639 176.585 176.300 -0.589 0.000 0.971 112 R CA 0.008 55.719 56.100 -0.649 0.000 1.030 112 R CB -0.051 29.613 30.300 -1.060 0.000 0.932 112 R HN 0.490 nan 8.270 nan 0.000 0.477 113 K N -0.616 119.596 120.400 -0.313 0.000 3.071 113 K HA -0.210 4.109 4.320 -0.001 0.000 0.265 113 K C 0.051 176.810 176.600 0.264 0.000 1.060 113 K CA 0.643 56.860 56.287 -0.117 0.000 0.767 113 K CB -1.832 30.421 32.500 -0.411 0.000 1.241 113 K HN 0.326 nan 8.250 nan 0.000 0.486 114 F N 0.141 120.124 119.950 0.056 0.000 2.714 114 F HA 0.048 4.574 4.527 -0.001 0.000 0.294 114 F C 1.972 177.837 175.800 0.107 0.000 1.120 114 F CA -0.384 57.657 58.000 0.069 0.000 1.398 114 F CB 0.473 39.497 39.000 0.040 0.000 1.120 114 F HN 0.250 nan 8.300 nan 0.000 0.589 115 G N 1.228 110.249 108.800 0.368 0.000 2.554 115 G HA2 0.299 4.259 3.960 -0.001 0.000 0.238 115 G HA3 0.299 4.259 3.960 -0.001 0.000 0.238 115 G C -0.203 174.832 174.900 0.225 0.000 1.259 115 G CA 0.009 45.312 45.100 0.339 0.000 0.843 115 G HN 0.135 nan 8.290 nan 0.000 0.582 116 T N -1.433 113.244 114.554 0.205 0.000 2.907 116 T HA 0.736 5.085 4.350 -0.001 0.000 0.292 116 T C -0.339 174.463 174.700 0.171 0.000 1.043 116 T CA -0.931 61.262 62.100 0.154 0.000 1.003 116 T CB 1.931 70.942 68.868 0.238 0.000 1.084 116 T HN 0.404 nan 8.240 nan 0.000 0.483 117 M N 2.075 121.697 119.600 0.037 0.000 2.267 117 M HA 0.414 4.893 4.480 -0.001 0.000 0.289 117 M C -1.606 174.706 176.300 0.019 0.000 1.043 117 M CA -0.548 54.821 55.300 0.115 0.000 0.928 117 M CB 2.201 34.824 32.600 0.039 0.000 1.613 117 M HN 0.812 nan 8.290 nan 0.000 0.450 118 H N 0.836 120.005 119.070 0.165 0.000 2.600 118 H HA 0.688 5.243 4.556 -0.001 0.000 0.357 118 H C -1.167 174.130 175.328 -0.052 0.000 1.106 118 H CA -0.568 55.486 56.048 0.010 0.000 1.193 118 H CB 2.045 31.759 29.762 -0.080 0.000 1.594 118 H HN 0.329 nan 8.280 nan 0.000 0.526 119 V N 4.283 124.163 119.914 -0.057 0.000 2.487 119 V HA 0.416 4.536 4.120 -0.001 0.000 0.298 119 V C -1.118 174.827 176.094 -0.249 0.000 1.028 119 V CA -0.691 61.564 62.300 -0.076 0.000 0.860 119 V CB 0.602 32.402 31.823 -0.038 0.000 0.991 119 V HN 0.662 nan 8.190 nan 0.000 0.427 120 Y N 1.377 121.744 120.300 0.111 0.000 2.615 120 Y HA 0.751 5.301 4.550 -0.001 0.000 0.341 120 Y C 0.449 176.370 175.900 0.036 0.000 1.089 120 Y CA -0.978 57.156 58.100 0.056 0.000 1.049 120 Y CB 1.673 40.123 38.460 -0.018 0.000 1.296 120 Y HN 0.716 nan 8.280 nan 0.000 0.470 121 A N 1.322 124.267 122.820 0.209 0.000 2.445 121 A HA 0.193 4.512 4.320 -0.001 0.000 0.242 121 A C 1.107 178.746 177.584 0.092 0.000 1.075 121 A CA -0.260 51.843 52.037 0.110 0.000 0.777 121 A CB 0.223 19.269 19.000 0.077 0.000 1.013 121 A HN 0.953 nan 8.150 nan 0.000 0.493 122 K N 1.273 121.709 120.400 0.061 0.000 2.107 122 K HA -0.267 4.052 4.320 -0.001 0.000 0.211 122 K C 2.132 178.744 176.600 0.019 0.000 1.049 122 K CA 2.237 58.549 56.287 0.042 0.000 0.927 122 K CB -0.193 32.322 32.500 0.026 0.000 0.714 122 K HN 0.914 nan 8.250 nan 0.000 0.452 123 E N 0.790 120.995 120.200 0.009 0.000 2.274 123 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 123 E C 1.888 178.464 176.600 -0.039 0.000 0.996 123 E CA 1.525 57.917 56.400 -0.013 0.000 0.840 123 E CB -0.825 28.869 29.700 -0.010 0.000 0.772 123 E HN 0.674 nan 8.360 nan 0.000 0.491 124 E N -0.230 119.943 120.200 -0.045 0.000 2.276 124 E HA 0.508 4.857 4.350 -0.001 0.000 0.193 124 E C 2.442 178.906 176.600 -0.226 0.000 0.983 124 E CA 1.109 57.430 56.400 -0.132 0.000 0.861 124 E CB -0.623 28.993 29.700 -0.139 0.000 0.817 124 E HN 0.788 nan 8.360 nan 0.000 0.485 125 A N 2.140 124.894 122.820 -0.109 0.000 1.881 125 A HA -0.307 4.013 4.320 -0.001 0.000 0.219 125 A C 1.943 179.433 177.584 -0.156 0.000 1.215 125 A CA 2.104 54.095 52.037 -0.076 0.000 0.648 125 A CB -0.667 18.362 19.000 0.049 0.000 0.832 125 A HN 0.438 nan 8.150 nan 0.000 0.455 126 D N -1.040 119.290 120.400 -0.117 0.000 2.350 126 D HA 0.048 4.688 4.640 -0.001 0.000 0.216 126 D C 1.973 178.188 176.300 -0.140 0.000 0.968 126 D CA 1.439 55.367 54.000 -0.119 0.000 0.894 126 D CB -0.194 40.559 40.800 -0.079 0.000 0.909 126 D HN 0.580 nan 8.370 nan 0.000 0.520 127 R N 0.222 120.616 120.500 -0.175 0.000 2.397 127 R HA 0.178 4.517 4.340 -0.001 0.000 0.241 127 R C 1.041 177.206 176.300 -0.224 0.000 0.914 127 R CA 0.030 56.029 56.100 -0.167 0.000 1.071 127 R CB 0.000 30.218 30.300 -0.136 0.000 1.116 127 R HN -0.056 nan 8.270 nan 0.000 0.524 128 R N 0.649 120.944 120.500 -0.342 0.000 2.873 128 R HA 0.482 4.821 4.340 -0.001 0.000 0.264 128 R C -2.708 173.400 176.300 -0.321 0.000 1.026 128 R CA -2.660 53.184 56.100 -0.426 0.000 1.002 128 R CB 1.863 31.609 30.300 -0.923 0.000 1.174 128 R HN 0.111 nan 8.270 nan 0.000 0.488 129 P HA 0.126 nan 4.420 nan 0.000 0.272 129 P C -2.072 175.090 177.300 -0.230 0.000 1.230 129 P CA -1.061 61.942 63.100 -0.162 0.000 0.788 129 P CB 0.606 32.269 31.700 -0.062 0.000 0.949 130 P HA 0.178 nan 4.420 nan 0.000 0.262 130 P C 1.138 178.208 177.300 -0.383 0.000 1.304 130 P CA 0.270 63.195 63.100 -0.292 0.000 0.859 130 P CB 0.308 31.897 31.700 -0.185 0.000 1.310 131 L N -0.795 120.178 121.223 -0.417 0.000 2.307 131 L HA 0.086 4.425 4.340 -0.001 0.000 0.211 131 L C 2.629 179.382 176.870 -0.196 0.000 1.099 131 L CA 0.809 55.427 54.840 -0.369 0.000 0.816 131 L CB -0.948 40.912 42.059 -0.332 0.000 0.952 131 L HN -0.074 nan 8.230 nan 0.000 0.455 132 A N 0.571 123.288 122.820 -0.171 0.000 1.884 132 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 132 A C 2.023 179.563 177.584 -0.072 0.000 1.197 132 A CA 2.245 54.211 52.037 -0.118 0.000 0.637 132 A CB -0.560 18.368 19.000 -0.120 0.000 0.827 132 A HN 0.352 nan 8.150 nan 0.000 0.450 133 E N -0.734 119.434 120.200 -0.053 0.000 2.403 133 E HA 0.354 4.704 4.350 -0.001 0.000 0.188 133 E C 0.070 176.673 176.600 0.005 0.000 1.056 133 E CA -0.340 56.049 56.400 -0.018 0.000 0.892 133 E CB -0.367 29.330 29.700 -0.005 0.000 1.049 133 E HN 0.571 nan 8.360 nan 0.000 0.465 134 L N 0.379 121.601 121.223 -0.001 0.000 2.452 134 L HA 0.438 4.778 4.340 -0.001 0.000 0.267 134 L C 1.392 178.278 176.870 0.028 0.000 1.188 134 L CA -0.362 54.498 54.840 0.033 0.000 0.821 134 L CB 0.525 42.608 42.059 0.038 0.000 1.102 134 L HN 0.281 nan 8.230 nan 0.000 0.470 135 G N 1.469 110.292 108.800 0.038 0.000 2.588 135 G HA2 0.404 4.364 3.960 -0.001 0.000 0.281 135 G HA3 0.404 4.364 3.960 -0.001 0.000 0.281 135 G C -2.446 172.469 174.900 0.024 0.000 1.236 135 G CA -0.869 44.251 45.100 0.033 0.000 0.969 135 G HN 0.427 nan 8.290 nan 0.000 0.504 136 P HA 0.145 nan 4.420 nan 0.000 0.272 136 P C -0.504 176.793 177.300 -0.006 0.000 1.240 136 P CA -0.279 62.847 63.100 0.044 0.000 0.791 136 P CB 0.924 32.694 31.700 0.117 0.000 0.978 137 E N 2.251 122.458 120.200 0.012 0.000 2.344 137 E HA 0.062 4.411 4.350 -0.001 0.000 0.270 137 E C -1.281 175.315 176.600 -0.008 0.000 1.021 137 E CA -1.667 54.724 56.400 -0.016 0.000 0.887 137 E CB 0.333 30.032 29.700 -0.002 0.000 0.997 137 E HN 0.366 nan 8.360 nan 0.000 0.429 138 P HA -0.136 nan 4.420 nan 0.000 0.218 138 P C 0.874 178.277 177.300 0.172 0.000 1.148 138 P CA 1.073 64.141 63.100 -0.053 0.000 0.822 138 P CB 0.315 32.006 31.700 -0.014 0.000 0.784 139 L N -0.146 121.118 121.223 0.068 0.000 2.688 139 L HA 0.149 4.488 4.340 -0.001 0.000 0.234 139 L C 1.017 177.934 176.870 0.078 0.000 1.192 139 L CA -0.212 54.667 54.840 0.064 0.000 0.984 139 L CB -0.514 41.541 42.059 -0.006 0.000 1.232 139 L HN 0.040 nan 8.230 nan 0.000 0.465 140 S N -3.029 112.745 115.700 0.124 0.000 2.599 140 S HA 0.536 5.005 4.470 -0.001 0.000 0.294 140 S C -2.181 172.506 174.600 0.145 0.000 1.094 140 S CA -1.337 56.926 58.200 0.105 0.000 0.931 140 S CB 1.983 65.229 63.200 0.076 0.000 1.093 140 S HN -0.210 nan 8.310 nan 0.000 0.488 141 P HA -0.002 nan 4.420 nan 0.000 0.221 141 P C 1.396 178.755 177.300 0.098 0.000 1.145 141 P CA 1.525 64.677 63.100 0.086 0.000 0.795 141 P CB -0.165 31.565 31.700 0.050 0.000 0.775 142 A N -1.296 121.594 122.820 0.118 0.000 2.019 142 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 142 A C 0.991 178.703 177.584 0.212 0.000 1.164 142 A CA 0.571 52.683 52.037 0.126 0.000 0.644 142 A CB -1.315 17.750 19.000 0.108 0.000 0.805 142 A HN 0.272 nan 8.150 nan 0.000 0.449 143 F N 1.670 121.671 119.950 0.085 0.000 2.371 143 F HA 0.462 4.988 4.527 -0.000 0.000 0.363 143 F C 0.300 176.214 175.800 0.190 0.000 1.122 143 F CA -0.217 57.866 58.000 0.140 0.000 1.129 143 F CB 0.739 39.846 39.000 0.179 0.000 1.173 143 F HN 0.160 nan 8.300 nan 0.000 0.489 144 S N 4.832 120.327 115.700 -0.342 0.000 2.588 144 S HA 0.512 4.981 4.470 -0.001 0.000 0.275 144 S C -2.440 171.643 174.600 -0.863 0.000 1.130 144 S CA -1.491 56.300 58.200 -0.681 0.000 0.855 144 S CB 2.004 65.012 63.200 -0.321 0.000 1.116 144 S HN 0.324 nan 8.310 nan 0.000 0.472 145 P HA -0.169 nan 4.420 nan 0.000 0.216 145 P C 1.658 178.779 177.300 -0.299 0.000 1.154 145 P CA 2.495 65.253 63.100 -0.569 0.000 0.865 145 P CB -0.212 31.238 31.700 -0.416 0.000 0.789 146 A N -0.476 122.196 122.820 -0.247 0.000 1.892 146 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 146 A C 2.556 180.084 177.584 -0.093 0.000 1.188 146 A CA 2.795 54.749 52.037 -0.137 0.000 0.631 146 A CB -1.995 16.939 19.000 -0.110 0.000 0.822 146 A HN 0.165 nan 8.150 nan 0.000 0.447 147 V N -0.764 119.094 119.914 -0.094 0.000 2.287 147 V HA -0.163 3.956 4.120 -0.001 0.000 0.248 147 V C 2.583 178.697 176.094 0.034 0.000 1.053 147 V CA 2.772 65.073 62.300 0.001 0.000 1.027 147 V CB -0.701 31.170 31.823 0.081 0.000 0.646 147 V HN 0.406 nan 8.190 nan 0.000 0.447 148 L N 0.140 121.362 121.223 -0.001 0.000 2.027 148 L HA 0.013 4.352 4.340 -0.001 0.000 0.206 148 L C 2.803 179.680 176.870 0.012 0.000 1.074 148 L CA 2.241 57.112 54.840 0.052 0.000 0.745 148 L CB -0.737 41.335 42.059 0.022 0.000 0.898 148 L HN 0.407 nan 8.230 nan 0.000 0.433 149 A N -0.675 122.127 122.820 -0.030 0.000 1.902 149 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 149 A C 2.343 179.920 177.584 -0.012 0.000 1.181 149 A CA 2.066 54.087 52.037 -0.026 0.000 0.623 149 A CB -1.123 17.849 19.000 -0.047 0.000 0.818 149 A HN 0.489 nan 8.150 nan 0.000 0.443 150 E N 0.013 120.207 120.200 -0.010 0.000 2.085 150 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 150 E C 2.135 178.742 176.600 0.010 0.000 0.994 150 E CA 1.677 58.076 56.400 -0.001 0.000 0.801 150 E CB -0.577 29.124 29.700 0.002 0.000 0.743 150 E HN 0.530 nan 8.360 nan 0.000 0.453 151 R N -0.496 120.018 120.500 0.023 0.000 2.100 151 R HA 0.268 4.607 4.340 -0.001 0.000 0.220 151 R C 2.697 179.011 176.300 0.022 0.000 1.091 151 R CA 1.177 57.294 56.100 0.029 0.000 0.986 151 R CB -0.844 29.485 30.300 0.048 0.000 0.888 151 R HN 0.484 nan 8.270 nan 0.000 0.444 152 A N 1.718 124.550 122.820 0.020 0.000 1.851 152 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 152 A C 1.719 179.307 177.584 0.006 0.000 1.195 152 A CA 1.816 53.860 52.037 0.013 0.000 0.622 152 A CB -0.991 18.014 19.000 0.008 0.000 0.831 152 A HN 0.213 nan 8.150 nan 0.000 0.444 153 V N -1.395 118.520 119.914 0.002 0.000 2.157 153 V HA 0.566 4.686 4.120 -0.001 0.000 0.241 153 V C 0.724 176.819 176.094 0.001 0.000 1.349 153 V CA 1.411 63.711 62.300 -0.001 0.000 1.319 153 V CB -1.509 30.311 31.823 -0.006 0.000 1.421 153 V HN 1.018 nan 8.190 nan 0.000 0.501 154 K N 1.584 121.986 120.400 0.004 0.000 2.635 154 K HA 0.459 4.778 4.320 -0.001 0.000 0.119 154 K C -0.016 176.588 176.600 0.007 0.000 1.395 154 K CA 0.569 56.859 56.287 0.005 0.000 1.042 154 K CB -0.725 nan 32.500 nan 0.000 1.345 154 K HN 1.463 nan 8.250 nan 0.000 0.366 155 T N -0.245 114.313 114.554 0.007 0.000 2.932 155 T HA 0.422 4.772 4.350 -0.001 0.000 0.318 155 T C 0.477 175.180 174.700 0.005 0.000 1.265 155 T CA 0.731 62.836 62.100 0.008 0.000 1.036 155 T CB 1.865 70.740 68.868 0.011 0.000 1.209 155 T HN 0.623 nan 8.240 nan 0.000 0.484 156 K N 2.345 122.748 120.400 0.005 0.000 2.361 156 K HA 0.280 4.600 4.320 -0.001 0.000 0.194 156 K C 0.890 177.492 176.600 0.003 0.000 1.032 156 K CA -0.109 56.179 56.287 0.003 0.000 1.048 156 K CB -0.611 31.891 32.500 0.003 0.000 0.842 156 K HN 0.832 nan 8.250 nan 0.000 0.526 157 R N 1.387 121.891 120.500 0.006 0.000 2.707 157 R HA 0.284 4.624 4.340 -0.001 0.000 0.270 157 R C 0.311 176.614 176.300 0.004 0.000 1.083 157 R CA 0.132 56.236 56.100 0.006 0.000 1.182 157 R CB 0.066 30.373 30.300 0.011 0.000 1.084 157 R HN 0.272 nan 8.270 nan 0.000 0.528 158 S N 0.288 115.990 115.700 0.003 0.000 2.569 158 S HA -0.082 4.387 4.470 -0.001 0.000 0.274 158 S C 1.168 175.771 174.600 0.004 0.000 1.353 158 S CA -0.336 57.864 58.200 -0.001 0.000 1.023 158 S CB 1.361 64.559 63.200 -0.005 0.000 0.876 158 S HN 0.592 nan 8.310 nan 0.000 0.540 159 V N 2.304 122.218 119.914 0.001 0.000 2.490 159 V HA -0.137 3.982 4.120 -0.001 0.000 0.250 159 V C 2.534 178.636 176.094 0.013 0.000 1.061 159 V CA 2.417 64.721 62.300 0.006 0.000 1.064 159 V CB -0.956 30.869 31.823 0.002 0.000 0.670 159 V HN 1.060 nan 8.190 nan 0.000 0.461 160 K N -0.087 120.324 120.400 0.018 0.000 2.097 160 K HA -0.063 4.257 4.320 -0.001 0.000 0.205 160 K C 2.085 178.708 176.600 0.039 0.000 1.050 160 K CA 1.468 57.776 56.287 0.035 0.000 0.938 160 K CB -0.396 32.131 32.500 0.045 0.000 0.718 160 K HN 0.542 nan 8.250 nan 0.000 0.442 161 A N 1.087 123.925 122.820 0.031 0.000 1.930 161 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 161 A C 2.017 179.621 177.584 0.033 0.000 1.175 161 A CA 1.124 53.181 52.037 0.034 0.000 0.627 161 A CB -0.531 18.485 19.000 0.026 0.000 0.815 161 A HN 0.384 nan 8.150 nan 0.000 0.443 162 L N -0.835 120.404 121.223 0.026 0.000 2.017 162 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 162 L C 2.027 178.911 176.870 0.023 0.000 1.073 162 L CA 1.644 56.499 54.840 0.026 0.000 0.745 162 L CB -0.413 41.660 42.059 0.023 0.000 0.894 162 L HN 0.255 nan 8.230 nan 0.000 0.432 163 L N -0.871 120.357 121.223 0.008 0.000 2.275 163 L HA -0.093 4.246 4.340 -0.001 0.000 0.215 163 L C 2.146 179.036 176.870 0.033 0.000 1.119 163 L CA 1.380 56.204 54.840 -0.027 0.000 0.790 163 L CB -0.734 41.278 42.059 -0.080 0.000 0.919 163 L HN 0.266 nan 8.230 nan 0.000 0.443 164 L N -1.318 119.943 121.223 0.063 0.000 2.509 164 L HA 0.023 4.362 4.340 -0.001 0.000 0.222 164 L C 0.556 177.478 176.870 0.085 0.000 1.123 164 L CA -0.015 54.881 54.840 0.094 0.000 0.856 164 L CB -0.105 42.006 42.059 0.087 0.000 0.985 164 L HN 0.120 nan 8.230 nan 0.000 0.456 165 D N 0.773 121.213 120.400 0.066 0.000 2.344 165 D HA -0.030 4.610 4.640 -0.001 0.000 0.253 165 D C 0.967 177.309 176.300 0.071 0.000 1.255 165 D CA 0.008 54.045 54.000 0.063 0.000 0.894 165 D CB 1.105 41.935 40.800 0.049 0.000 1.067 165 D HN 0.061 nan 8.370 nan 0.000 0.492 166 Q N 1.778 121.631 119.800 0.089 0.000 2.443 166 Q HA -0.111 4.228 4.340 -0.001 0.000 0.213 166 Q C 1.766 177.814 176.000 0.079 0.000 0.982 166 Q CA 1.024 56.888 55.803 0.101 0.000 0.894 166 Q CB -0.439 28.387 28.738 0.146 0.000 0.947 166 Q HN 0.648 nan 8.270 nan 0.000 0.480 167 T N -3.860 110.733 114.554 0.065 0.000 3.067 167 T HA 0.075 4.424 4.350 -0.001 0.000 0.257 167 T C 1.867 176.596 174.700 0.049 0.000 1.105 167 T CA 0.480 62.611 62.100 0.052 0.000 1.104 167 T CB -0.059 68.835 68.868 0.044 0.000 0.925 167 T HN -0.002 nan 8.240 nan 0.000 0.498 168 V N 0.601 120.544 119.914 0.050 0.000 2.300 168 V HA 0.296 4.415 4.120 -0.001 0.000 0.241 168 V C 1.123 177.246 176.094 0.047 0.000 1.034 168 V CA 0.732 63.068 62.300 0.059 0.000 1.021 168 V CB 0.178 32.036 31.823 0.058 0.000 0.662 168 V HN 0.490 nan 8.190 nan 0.000 0.458 169 V N -1.014 118.894 119.914 -0.009 0.000 2.932 169 V HA 0.841 4.961 4.120 -0.001 0.000 0.307 169 V C -1.332 174.748 176.094 -0.023 0.000 1.147 169 V CA -0.227 61.995 62.300 -0.130 0.000 0.951 169 V CB 1.869 33.435 31.823 -0.429 0.000 1.031 169 V HN 0.349 nan 8.190 nan 0.000 0.426 170 A N 3.624 126.432 122.820 -0.021 0.000 2.317 170 A HA 0.856 5.175 4.320 -0.001 0.000 0.327 170 A C 0.967 178.564 177.584 0.022 0.000 1.178 170 A CA 0.292 52.354 52.037 0.042 0.000 0.817 170 A CB 1.236 20.269 19.000 0.054 0.000 1.189 170 A HN 2.550 nan 8.150 nan 0.000 0.489 171 G N 0.489 109.306 108.800 0.028 0.000 2.284 171 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.201 171 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.201 171 G C -0.096 174.706 174.900 -0.163 0.000 0.998 171 G CA -0.237 44.804 45.100 -0.098 0.000 0.651 171 G HN 0.588 nan 8.290 nan 0.000 0.489 172 F N 1.915 121.847 119.950 -0.030 0.000 2.396 172 F HA 0.613 5.140 4.527 -0.001 0.000 0.343 172 F C 1.153 176.988 175.800 0.057 0.000 1.104 172 F CA 0.787 58.802 58.000 0.025 0.000 1.161 172 F CB 1.715 40.726 39.000 0.018 0.000 1.146 172 F HN 0.262 nan 8.300 nan 0.000 0.522 173 G N 1.861 110.800 108.800 0.231 0.000 3.140 173 G HA2 0.137 4.096 3.960 -0.001 0.000 0.271 173 G HA3 0.137 4.096 3.960 -0.001 0.000 0.271 173 G C 0.319 175.298 174.900 0.131 0.000 1.370 173 G CA -0.661 44.528 45.100 0.149 0.000 1.014 173 G HN 0.475 nan 8.290 nan 0.000 0.541 174 N N -0.792 117.950 118.700 0.070 0.000 2.060 174 N HA -0.136 4.603 4.740 -0.001 0.000 0.195 174 N C 2.225 177.719 175.510 -0.027 0.000 1.028 174 N CA 1.495 54.591 53.050 0.076 0.000 0.861 174 N CB -0.207 38.348 38.487 0.113 0.000 1.029 174 N HN 0.495 nan 8.380 nan 0.000 0.428 175 I N -1.062 119.298 120.570 -0.350 0.000 2.142 175 I HA -0.287 3.882 4.170 -0.001 0.000 0.240 175 I C 1.295 177.161 176.117 -0.419 0.000 1.078 175 I CA 1.206 62.079 61.300 -0.713 0.000 1.343 175 I CB -0.399 36.891 38.000 -1.183 0.000 1.046 175 I HN 0.201 nan 8.210 nan 0.000 0.405 176 Y N -0.399 119.919 120.300 0.030 0.000 2.561 176 Y HA -0.040 4.509 4.550 -0.001 0.000 0.291 176 Y C 2.338 178.439 175.900 0.334 0.000 1.141 176 Y CA 0.133 58.331 58.100 0.163 0.000 1.303 176 Y CB -0.261 38.216 38.460 0.028 0.000 1.015 176 Y HN -0.083 nan 8.280 nan 0.000 0.547 177 V N -0.163 119.975 119.914 0.374 0.000 2.346 177 V HA -0.223 3.896 4.120 -0.001 0.000 0.244 177 V C 1.623 177.862 176.094 0.242 0.000 1.037 177 V CA 1.910 64.381 62.300 0.286 0.000 1.029 177 V CB -0.366 31.582 31.823 0.208 0.000 0.663 177 V HN 0.282 nan 8.190 nan 0.000 0.454 178 D N -0.123 120.424 120.400 0.245 0.000 2.104 178 D HA -0.151 4.488 4.640 -0.001 0.000 0.194 178 D C 2.297 178.785 176.300 0.313 0.000 0.994 178 D CA 1.135 55.305 54.000 0.284 0.000 0.830 178 D CB -0.199 40.809 40.800 0.346 0.000 0.959 178 D HN 0.354 nan 8.370 nan 0.000 0.452 179 E N 0.309 120.693 120.200 0.307 0.000 2.077 179 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 179 E C 2.215 179.062 176.600 0.412 0.000 0.989 179 E CA 0.643 57.275 56.400 0.386 0.000 0.800 179 E CB -0.276 29.669 29.700 0.408 0.000 0.746 179 E HN 0.140 nan 8.360 nan 0.000 0.452 180 S N 0.875 116.787 115.700 0.355 0.000 2.383 180 S HA -0.028 4.441 4.470 -0.001 0.000 0.227 180 S C 2.142 176.858 174.600 0.192 0.000 1.026 180 S CA 0.530 58.895 58.200 0.275 0.000 0.981 180 S CB -0.114 63.229 63.200 0.239 0.000 0.818 180 S HN 0.172 nan 8.310 nan 0.000 0.472 181 L N 0.029 121.369 121.223 0.194 0.000 2.093 181 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 181 L C 2.207 179.166 176.870 0.148 0.000 1.085 181 L CA 1.172 56.096 54.840 0.141 0.000 0.755 181 L CB -0.468 41.675 42.059 0.142 0.000 0.904 181 L HN 0.295 nan 8.230 nan 0.000 0.435 182 F N 1.152 121.165 119.950 0.104 0.000 2.075 182 F HA -0.208 4.319 4.527 -0.001 0.000 0.297 182 F C 2.659 178.452 175.800 -0.012 0.000 1.113 182 F CA 1.517 59.557 58.000 0.066 0.000 1.218 182 F CB -0.208 38.847 39.000 0.090 0.000 0.984 182 F HN -0.163 nan 8.300 nan 0.000 0.472 183 R N 0.172 120.640 120.500 -0.053 0.000 2.120 183 R HA -0.074 4.265 4.340 -0.001 0.000 0.234 183 R C 2.236 178.428 176.300 -0.180 0.000 1.123 183 R CA 1.131 57.120 56.100 -0.184 0.000 0.975 183 R CB -0.706 29.642 30.300 0.080 0.000 0.866 183 R HN 0.404 nan 8.270 nan 0.000 0.446 184 A N 0.190 122.956 122.820 -0.089 0.000 2.169 184 A HA 0.211 4.530 4.320 -0.001 0.000 0.212 184 A C 1.268 178.786 177.584 -0.110 0.000 1.153 184 A CA 0.634 52.630 52.037 -0.068 0.000 0.756 184 A CB -0.033 18.960 19.000 -0.012 0.000 0.813 184 A HN 0.401 nan 8.150 nan 0.000 0.471 185 G N -0.421 108.270 108.800 -0.181 0.000 2.289 185 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.280 185 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.280 185 G C -0.220 174.634 174.900 -0.076 0.000 1.089 185 G CA 0.418 45.411 45.100 -0.178 0.000 0.939 185 G HN 0.523 nan 8.290 nan 0.000 0.499 186 I N -0.038 120.512 120.570 -0.033 0.000 2.498 186 I HA 0.368 4.537 4.170 -0.001 0.000 0.290 186 I C 0.716 176.839 176.117 0.010 0.000 1.032 186 I CA -1.140 60.155 61.300 -0.009 0.000 1.073 186 I CB 1.857 39.854 38.000 -0.005 0.000 1.251 186 I HN -0.044 nan 8.210 nan 0.000 0.426 187 L N 7.930 129.143 121.223 -0.016 0.000 2.462 187 L HA 0.130 4.469 4.340 -0.001 0.000 0.272 187 L C -0.997 175.829 176.870 -0.073 0.000 1.166 187 L CA -1.118 53.681 54.840 -0.069 0.000 0.880 187 L CB 0.581 42.574 42.059 -0.109 0.000 1.142 187 L HN 0.419 nan 8.230 nan 0.000 0.473 188 P HA -0.150 nan 4.420 nan 0.000 0.215 188 P C 1.112 178.376 177.300 -0.061 0.000 1.153 188 P CA 1.307 64.381 63.100 -0.043 0.000 0.853 188 P CB 0.193 31.887 31.700 -0.010 0.000 0.788 189 G N 0.342 109.071 108.800 -0.118 0.000 3.061 189 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.208 189 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.208 189 G C 0.686 175.549 174.900 -0.061 0.000 1.175 189 G CA -0.405 44.644 45.100 -0.086 0.000 0.812 189 G HN 0.409 nan 8.290 nan 0.000 0.523 190 R N -0.271 120.197 120.500 -0.054 0.000 2.486 190 R HA 0.495 4.834 4.340 -0.001 0.000 0.286 190 R C -3.034 173.254 176.300 -0.021 0.000 0.999 190 R CA -2.101 53.977 56.100 -0.037 0.000 0.993 190 R CB 0.636 30.914 30.300 -0.037 0.000 1.084 190 R HN -0.210 nan 8.270 nan 0.000 0.487 191 P HA -0.111 nan 4.420 nan 0.000 0.260 191 P C 0.078 177.373 177.300 -0.007 0.000 1.172 191 P CA 0.635 63.730 63.100 -0.009 0.000 0.760 191 P CB 0.795 32.490 31.700 -0.008 0.000 0.773 192 A N 4.750 127.569 122.820 -0.002 0.000 2.070 192 A HA -0.106 4.213 4.320 -0.001 0.000 0.220 192 A C 2.017 179.600 177.584 -0.001 0.000 1.159 192 A CA 1.773 53.811 52.037 0.000 0.000 0.656 192 A CB -1.117 17.887 19.000 0.006 0.000 0.800 192 A HN 0.539 nan 8.150 nan 0.000 0.453 193 A N 0.144 122.963 122.820 -0.002 0.000 2.119 193 A HA 0.064 4.383 4.320 -0.001 0.000 0.217 193 A C 2.208 179.789 177.584 -0.005 0.000 1.153 193 A CA 1.583 53.618 52.037 -0.003 0.000 0.692 193 A CB -0.587 18.412 19.000 -0.002 0.000 0.799 193 A HN 0.918 nan 8.150 nan 0.000 0.458 194 S N -1.111 114.585 115.700 -0.007 0.000 2.593 194 S HA 0.281 4.751 4.470 -0.001 0.000 0.217 194 S C 0.235 174.829 174.600 -0.010 0.000 0.966 194 S CA -0.321 57.874 58.200 -0.008 0.000 0.914 194 S CB -0.457 62.738 63.200 -0.010 0.000 0.776 194 S HN 0.129 nan 8.310 nan 0.000 0.523 195 L N 3.650 124.868 121.223 -0.009 0.000 2.380 195 L HA 0.411 4.750 4.340 -0.001 0.000 0.273 195 L C 0.814 177.676 176.870 -0.012 0.000 1.138 195 L CA 0.122 54.956 54.840 -0.010 0.000 0.832 195 L CB 0.977 43.031 42.059 -0.008 0.000 1.124 195 L HN 0.386 nan 8.230 nan 0.000 0.454 196 S N 0.952 116.644 115.700 -0.014 0.000 2.693 196 S HA 0.566 5.035 4.470 -0.001 0.000 0.276 196 S C 1.354 175.942 174.600 -0.019 0.000 1.192 196 S CA -0.139 58.052 58.200 -0.016 0.000 0.994 196 S CB 0.844 64.035 63.200 -0.015 0.000 1.012 196 S HN 0.756 nan 8.310 nan 0.000 0.550 197 S N 0.983 116.670 115.700 -0.022 0.000 2.383 197 S HA -0.048 4.421 4.470 -0.001 0.000 0.229 197 S C 2.045 176.629 174.600 -0.027 0.000 1.030 197 S CA 2.056 60.239 58.200 -0.028 0.000 1.002 197 S CB -1.431 61.752 63.200 -0.029 0.000 0.829 197 S HN 1.118 nan 8.310 nan 0.000 0.467 198 K N 0.885 121.272 120.400 -0.022 0.000 2.057 198 K HA 0.001 4.320 4.320 -0.001 0.000 0.206 198 K C 1.908 178.498 176.600 -0.017 0.000 1.050 198 K CA 1.592 57.867 56.287 -0.019 0.000 0.935 198 K CB -0.883 31.607 32.500 -0.017 0.000 0.715 198 K HN 0.757 nan 8.250 nan 0.000 0.439 199 E N -0.126 120.065 120.200 -0.017 0.000 2.047 199 E HA -0.018 4.332 4.350 -0.001 0.000 0.191 199 E C 2.121 178.716 176.600 -0.008 0.000 0.987 199 E CA 1.127 57.519 56.400 -0.014 0.000 0.799 199 E CB -0.207 29.485 29.700 -0.014 0.000 0.752 199 E HN 0.532 nan 8.360 nan 0.000 0.449 200 I N 1.176 121.739 120.570 -0.012 0.000 2.264 200 I HA -0.302 3.868 4.170 -0.001 0.000 0.248 200 I C 2.875 178.989 176.117 -0.006 0.000 1.111 200 I CA 1.677 62.971 61.300 -0.011 0.000 1.382 200 I CB -0.581 37.402 38.000 -0.028 0.000 1.060 200 I HN 0.221 nan 8.210 nan 0.000 0.418 201 E N 1.180 121.369 120.200 -0.017 0.000 2.047 201 E HA -0.267 4.082 4.350 -0.001 0.000 0.191 201 E C 2.251 178.872 176.600 0.036 0.000 0.987 201 E CA 1.445 57.840 56.400 -0.009 0.000 0.799 201 E CB -0.685 28.999 29.700 -0.027 0.000 0.752 201 E HN 0.475 nan 8.360 nan 0.000 0.449 202 R N -0.664 119.846 120.500 0.016 0.000 2.081 202 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 202 R C 2.486 178.802 176.300 0.027 0.000 1.131 202 R CA 1.581 57.691 56.100 0.017 0.000 0.960 202 R CB -0.416 29.882 30.300 -0.004 0.000 0.856 202 R HN 0.422 nan 8.270 nan 0.000 0.436 203 L N 0.379 121.618 121.223 0.027 0.000 2.017 203 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 203 L C 2.191 179.088 176.870 0.045 0.000 1.073 203 L CA 2.392 57.251 54.840 0.031 0.000 0.745 203 L CB -0.885 41.189 42.059 0.024 0.000 0.894 203 L HN 0.294 nan 8.230 nan 0.000 0.432 204 H N -0.817 118.229 119.070 -0.039 0.000 2.352 204 H HA -0.174 4.381 4.556 -0.001 0.000 0.299 204 H C 2.236 177.562 175.328 -0.003 0.000 1.097 204 H CA 2.016 58.016 56.048 -0.080 0.000 1.311 204 H CB -0.007 29.618 29.762 -0.230 0.000 1.377 204 H HN 0.429 nan 8.280 nan 0.000 0.504 205 E N 0.053 120.249 120.200 -0.008 0.000 2.072 205 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 205 E C 2.073 178.670 176.600 -0.005 0.000 0.985 205 E CA 1.271 57.660 56.400 -0.019 0.000 0.801 205 E CB -0.161 29.564 29.700 0.042 0.000 0.750 205 E HN 0.648 nan 8.360 nan 0.000 0.452 206 E N -0.239 119.978 120.200 0.028 0.000 2.152 206 E HA -0.027 4.323 4.350 -0.001 0.000 0.192 206 E C 2.193 178.863 176.600 0.118 0.000 0.983 206 E CA 1.077 57.522 56.400 0.074 0.000 0.818 206 E CB -0.378 29.367 29.700 0.075 0.000 0.758 206 E HN 0.506 nan 8.360 nan 0.000 0.467 207 M N 0.028 119.686 119.600 0.097 0.000 2.086 207 M HA -0.144 4.335 4.480 -0.001 0.000 0.261 207 M C 2.385 178.846 176.300 0.268 0.000 1.067 207 M CA 1.149 56.573 55.300 0.206 0.000 1.116 207 M CB -0.295 32.345 32.600 0.066 0.000 1.348 207 M HN -0.060 nan 8.290 nan 0.000 0.407 208 V N 0.408 120.384 119.914 0.104 0.000 2.295 208 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 208 V C 2.612 178.734 176.094 0.047 0.000 1.049 208 V CA 2.076 64.415 62.300 0.065 0.000 1.024 208 V CB -1.227 30.568 31.823 -0.048 0.000 0.648 208 V HN 0.530 nan 8.190 nan 0.000 0.447 209 A N -0.423 122.428 122.820 0.052 0.000 1.930 209 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 209 A C 2.392 180.020 177.584 0.073 0.000 1.175 209 A CA 2.413 54.486 52.037 0.059 0.000 0.627 209 A CB -0.893 18.152 19.000 0.075 0.000 0.815 209 A HN 0.511 nan 8.150 nan 0.000 0.443 210 T N -0.091 114.536 114.554 0.121 0.000 2.701 210 T HA -0.105 4.245 4.350 -0.001 0.000 0.263 210 T C 1.799 176.435 174.700 -0.106 0.000 1.040 210 T CA 1.550 63.735 62.100 0.143 0.000 1.147 210 T CB -0.303 68.736 68.868 0.284 0.000 0.865 210 T HN 0.285 nan 8.240 nan 0.000 0.426 211 I N 1.429 121.906 120.570 -0.155 0.000 2.394 211 I HA 0.020 4.189 4.170 -0.001 0.000 0.251 211 I C 2.436 178.339 176.117 -0.356 0.000 1.136 211 I CA 0.765 61.803 61.300 -0.437 0.000 1.425 211 I CB -0.737 36.994 38.000 -0.447 0.000 1.079 211 I HN 0.282 nan 8.210 nan 0.000 0.425 212 G N -0.533 108.157 108.800 -0.185 0.000 2.402 212 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.216 212 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.216 212 G C 1.545 176.356 174.900 -0.147 0.000 1.162 212 G CA 0.613 45.630 45.100 -0.139 0.000 0.777 212 G HN 0.448 nan 8.290 nan 0.000 0.539 213 E N 0.674 120.802 120.200 -0.120 0.000 2.072 213 E HA -0.007 4.342 4.350 -0.001 0.000 0.191 213 E C 2.918 179.391 176.600 -0.212 0.000 0.985 213 E CA 0.707 57.072 56.400 -0.058 0.000 0.801 213 E CB -0.196 29.581 29.700 0.129 0.000 0.750 213 E HN 0.390 nan 8.360 nan 0.000 0.452 214 A N 1.130 123.569 122.820 -0.634 0.000 1.908 214 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 214 A C 2.531 179.853 177.584 -0.437 0.000 1.181 214 A CA 1.340 52.798 52.037 -0.966 0.000 0.627 214 A CB -0.754 17.466 19.000 -1.300 0.000 0.818 214 A HN 0.122 nan 8.150 nan 0.000 0.445 215 V N -0.647 119.054 119.914 -0.355 0.000 2.295 215 V HA -0.344 3.775 4.120 -0.001 0.000 0.246 215 V C 3.325 179.345 176.094 -0.124 0.000 1.049 215 V CA 2.852 65.019 62.300 -0.222 0.000 1.024 215 V CB -1.235 30.468 31.823 -0.201 0.000 0.648 215 V HN 0.716 nan 8.190 nan 0.000 0.447 216 M N -0.373 119.168 119.600 -0.099 0.000 2.202 216 M HA -0.162 4.317 4.480 -0.001 0.000 0.262 216 M C 2.221 178.524 176.300 0.005 0.000 1.063 216 M CA 2.518 57.795 55.300 -0.038 0.000 1.097 216 M CB -1.439 31.147 32.600 -0.024 0.000 1.382 216 M HN 0.360 nan 8.290 nan 0.000 0.413 217 K N -0.304 120.116 120.400 0.032 0.000 2.417 217 K HA 0.440 4.759 4.320 -0.001 0.000 0.196 217 K C 1.494 178.152 176.600 0.097 0.000 1.023 217 K CA 0.488 56.850 56.287 0.124 0.000 1.122 217 K CB -1.001 31.686 32.500 0.312 0.000 0.850 217 K HN 1.745 nan 8.250 nan 0.000 0.521 218 G N 0.345 109.159 108.800 0.022 0.000 2.160 218 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.251 218 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.251 218 G C 0.620 175.529 174.900 0.014 0.000 1.008 218 G CA 0.226 45.333 45.100 0.012 0.000 0.724 218 G HN 1.144 nan 8.290 nan 0.000 0.514 219 G N -1.801 106.994 108.800 -0.009 0.000 2.725 219 G HA2 0.266 4.225 3.960 -0.001 0.000 0.220 219 G HA3 0.266 4.225 3.960 -0.001 0.000 0.220 219 G C 0.132 175.123 174.900 0.151 0.000 1.357 219 G CA 0.188 45.300 45.100 0.020 0.000 0.866 219 G HN 1.662 nan 8.290 nan 0.000 0.548 236 Q N 0.343 120.076 119.800 -0.111 0.000 2.364 236 Q HA -0.129 4.210 4.340 -0.001 0.000 0.207 236 Q C 0.531 176.281 176.000 -0.417 0.000 0.970 236 Q CA 1.755 57.411 55.803 -0.245 0.000 0.888 236 Q CB -0.864 27.713 28.738 -0.267 0.000 0.951 236 Q HN 0.557 nan 8.270 nan 0.000 0.469 237 H N -0.008 118.860 119.070 -0.337 0.000 2.547 237 H HA 0.105 4.660 4.556 -0.001 0.000 0.266 237 H C 0.476 175.354 175.328 -0.751 0.000 0.988 237 H CA 0.603 56.356 56.048 -0.491 0.000 1.147 237 H CB 0.251 29.703 29.762 -0.516 0.000 1.365 237 H HN 0.469 nan 8.280 nan 0.000 0.589 238 H N -0.165 118.613 119.070 -0.486 0.000 2.592 238 H HA 0.226 4.781 4.556 -0.001 0.000 0.279 238 H C 0.440 175.331 175.328 -0.729 0.000 1.089 238 H CA -0.125 55.492 56.048 -0.719 0.000 1.150 238 H CB 1.153 30.239 29.762 -1.128 0.000 1.575 238 H HN 0.131 nan 8.280 nan 0.000 0.547 239 L N 0.738 121.711 121.223 -0.417 0.000 2.349 239 L HA 0.073 4.413 4.340 -0.001 0.000 0.275 239 L C 0.886 177.577 176.870 -0.298 0.000 1.115 239 L CA -0.277 54.431 54.840 -0.220 0.000 0.820 239 L CB 0.806 42.812 42.059 -0.089 0.000 1.135 239 L HN 0.079 nan 8.230 nan 0.000 0.445 240 Y N 1.565 121.780 120.300 -0.142 0.000 2.343 240 Y HA -0.049 4.501 4.550 -0.001 0.000 0.294 240 Y C 1.794 177.441 175.900 -0.421 0.000 1.122 240 Y CA 0.982 58.868 58.100 -0.356 0.000 1.173 240 Y CB 0.258 38.307 38.460 -0.685 0.000 1.077 240 Y HN 0.504 nan 8.280 nan 0.000 0.542 241 V N -4.666 115.167 119.914 -0.135 0.000 3.250 241 V HA 0.180 4.299 4.120 -0.001 0.000 0.240 241 V C 0.275 176.288 176.094 -0.135 0.000 1.275 241 V CA -0.288 61.941 62.300 -0.117 0.000 1.206 241 V CB -0.982 30.823 31.823 -0.031 0.000 0.976 241 V HN 0.074 nan 8.190 nan 0.000 0.467 242 Y N 3.753 123.906 120.300 -0.245 0.000 2.802 242 Y HA 0.415 4.964 4.550 -0.001 0.000 0.333 242 Y C 1.441 177.028 175.900 -0.523 0.000 1.244 242 Y CA 1.382 59.160 58.100 -0.537 0.000 1.558 242 Y CB 0.170 38.432 38.460 -0.330 0.000 1.233 242 Y HN 0.686 nan 8.280 nan 0.000 0.547 243 G N 5.167 113.058 108.800 -1.514 0.000 2.166 243 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.260 243 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.260 243 G C 0.823 175.527 174.900 -0.326 0.000 0.986 243 G CA 0.501 45.142 45.100 -0.764 0.000 0.683 243 G HN 0.715 nan 8.290 nan 0.000 0.527 244 R N 0.353 120.700 120.500 -0.254 0.000 2.586 244 R HA 0.133 4.473 4.340 -0.001 0.000 0.336 244 R C 0.921 177.175 176.300 -0.076 0.000 1.060 244 R CA -0.066 55.954 56.100 -0.134 0.000 1.079 244 R CB 0.296 30.517 30.300 -0.130 0.000 1.317 244 R HN 0.687 nan 8.270 nan 0.000 0.568 245 Q N 0.612 120.396 119.800 -0.027 0.000 2.283 245 Q HA 0.012 4.352 4.340 -0.001 0.000 0.301 245 Q C 0.691 176.661 176.000 -0.051 0.000 1.063 245 Q CA 1.397 57.183 55.803 -0.029 0.000 0.952 245 Q CB 0.645 29.375 28.738 -0.014 0.000 1.166 245 Q HN 0.395 nan 8.270 nan 0.000 0.381 246 G N 2.878 111.642 108.800 -0.060 0.000 2.217 246 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.246 246 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.246 246 G C -0.063 174.810 174.900 -0.045 0.000 0.990 246 G CA 0.104 45.174 45.100 -0.050 0.000 0.627 246 G HN 0.653 nan 8.290 nan 0.000 0.522 247 N N 1.941 120.611 118.700 -0.050 0.000 2.492 247 N HA 0.526 5.265 4.740 -0.001 0.000 0.289 247 N C -2.453 173.033 175.510 -0.040 0.000 1.133 247 N CA -1.356 51.667 53.050 -0.045 0.000 0.961 247 N CB 1.606 40.061 38.487 -0.054 0.000 1.186 247 N HN 0.190 nan 8.380 nan 0.000 0.493 248 P HA -0.003 nan 4.420 nan 0.000 0.271 248 P C 0.157 177.453 177.300 -0.007 0.000 1.216 248 P CA -0.277 62.816 63.100 -0.012 0.000 0.776 248 P CB 0.585 32.283 31.700 -0.003 0.000 0.881 249 C N 4.418 123.726 119.300 0.015 0.000 2.653 249 C HA 0.073 4.532 4.460 -0.001 0.000 0.421 249 C C 2.067 177.102 174.990 0.076 0.000 1.334 249 C CA 0.026 59.068 59.018 0.040 0.000 1.885 249 C CB -1.154 26.647 27.740 0.102 0.000 2.645 249 C HN 0.590 nan 8.230 nan 0.000 0.601 250 K N 2.446 122.912 120.400 0.109 0.000 2.442 250 K HA -0.038 4.281 4.320 -0.001 0.000 0.198 250 K C 2.019 178.736 176.600 0.195 0.000 1.042 250 K CA 1.363 57.737 56.287 0.146 0.000 0.958 250 K CB 0.133 32.738 32.500 0.175 0.000 0.766 250 K HN 0.673 nan 8.250 nan 0.000 0.474 251 R N -1.014 119.623 120.500 0.229 0.000 2.225 251 R HA 0.063 4.402 4.340 -0.001 0.000 0.194 251 R C 2.138 178.514 176.300 0.127 0.000 0.949 251 R CA 0.937 57.152 56.100 0.191 0.000 1.088 251 R CB 0.439 30.872 30.300 0.221 0.000 1.106 251 R HN 0.339 nan 8.270 nan 0.000 0.566 252 C N -2.672 116.705 119.300 0.127 0.000 3.403 252 C HA 0.538 4.998 4.460 -0.001 0.000 0.317 252 C C 1.508 176.538 174.990 0.066 0.000 1.346 252 C CA 0.201 59.270 59.018 0.086 0.000 1.743 252 C CB 0.666 28.458 27.740 0.085 0.000 2.308 252 C HN 0.610 nan 8.230 nan 0.000 0.675 253 G N 1.105 109.945 108.800 0.067 0.000 2.225 253 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.254 253 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.254 253 G C 0.114 175.033 174.900 0.031 0.000 0.988 253 G CA 0.532 45.657 45.100 0.042 0.000 0.625 253 G HN 0.674 nan 8.290 nan 0.000 0.527 254 T N 3.688 118.267 114.554 0.041 0.000 2.916 254 T HA 0.445 4.794 4.350 -0.001 0.000 0.303 254 T C -2.042 172.662 174.700 0.007 0.000 1.025 254 T CA -0.131 61.985 62.100 0.027 0.000 1.142 254 T CB 1.284 70.176 68.868 0.041 0.000 0.947 254 T HN 0.137 nan 8.240 nan 0.000 0.544 255 P HA 0.099 nan 4.420 nan 0.000 0.264 255 P C -0.157 177.102 177.300 -0.068 0.000 1.193 255 P CA -0.404 62.675 63.100 -0.036 0.000 0.763 255 P CB 0.260 31.939 31.700 -0.036 0.000 0.810 256 I N 3.193 123.714 120.570 -0.083 0.000 2.588 256 I HA 0.098 4.267 4.170 -0.001 0.000 0.283 256 I C 1.122 177.123 176.117 -0.194 0.000 1.119 256 I CA 0.224 61.445 61.300 -0.131 0.000 1.419 256 I CB -0.309 37.630 38.000 -0.101 0.000 1.394 256 I HN 0.406 nan 8.210 nan 0.000 0.562 257 E N 4.848 124.818 120.200 -0.384 0.000 2.235 257 E HA 0.489 4.838 4.350 -0.001 0.000 0.265 257 E C -0.604 175.766 176.600 -0.383 0.000 0.940 257 E CA -0.956 55.180 56.400 -0.440 0.000 0.819 257 E CB 2.548 31.870 29.700 -0.629 0.000 1.206 257 E HN 0.337 nan 8.360 nan 0.000 0.409 258 K N 1.403 121.681 120.400 -0.202 0.000 2.507 258 K HA 0.376 4.696 4.320 -0.001 0.000 0.251 258 K C -1.058 175.511 176.600 -0.050 0.000 0.943 258 K CA -0.234 55.952 56.287 -0.168 0.000 0.794 258 K CB 1.549 33.907 32.500 -0.236 0.000 1.188 258 K HN 0.716 nan 8.250 nan 0.000 0.428 259 T N -1.442 113.120 114.554 0.015 0.000 2.590 259 T HA 0.535 4.884 4.350 -0.001 0.000 0.282 259 T C -0.985 173.717 174.700 0.002 0.000 0.989 259 T CA -0.686 61.438 62.100 0.040 0.000 1.091 259 T CB 1.126 70.066 68.868 0.120 0.000 1.460 259 T HN 0.164 nan 8.240 nan 0.000 0.499 260 V N 0.822 120.745 119.914 0.014 0.000 2.540 260 V HA 0.772 4.891 4.120 -0.001 0.000 0.302 260 V C -0.944 175.157 176.094 0.012 0.000 1.035 260 V CA -0.614 61.692 62.300 0.009 0.000 0.873 260 V CB 1.468 33.297 31.823 0.009 0.000 0.992 260 V HN 0.859 nan 8.190 nan 0.000 0.428 261 V N 3.021 122.946 119.914 0.018 0.000 2.711 261 V HA 0.731 4.850 4.120 -0.001 0.000 0.304 261 V C 0.350 176.460 176.094 0.027 0.000 1.097 261 V CA -0.129 62.180 62.300 0.014 0.000 0.906 261 V CB 1.528 33.353 31.823 0.003 0.000 1.015 261 V HN 1.452 nan 8.190 nan 0.000 0.427 262 A N 3.381 126.215 122.820 0.022 0.000 2.869 262 A HA 0.118 4.437 4.320 -0.001 0.000 0.280 262 A C 1.650 179.254 177.584 0.033 0.000 1.458 262 A CA 1.278 53.332 52.037 0.029 0.000 0.776 262 A CB -1.572 17.450 19.000 0.038 0.000 1.028 262 A HN 2.847 nan 8.150 nan 0.000 0.547 263 G N -2.122 106.694 108.800 0.028 0.000 2.203 263 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.263 263 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.263 263 G C 0.085 175.008 174.900 0.039 0.000 1.012 263 G CA 1.258 46.376 45.100 0.029 0.000 0.749 263 G HN 1.508 nan 8.290 nan 0.000 0.512 264 R N -1.045 119.482 120.500 0.045 0.000 2.740 264 R HA 0.566 4.906 4.340 -0.001 0.000 0.273 264 R C 0.485 176.816 176.300 0.052 0.000 0.998 264 R CA -0.596 55.540 56.100 0.061 0.000 0.900 264 R CB 1.185 31.536 30.300 0.085 0.000 1.223 264 R HN 0.419 nan 8.270 nan 0.000 0.466 265 G N 0.934 109.767 108.800 0.054 0.000 2.272 265 G HA2 0.208 4.167 3.960 -0.001 0.000 0.247 265 G HA3 0.208 4.167 3.960 -0.001 0.000 0.247 265 G C -0.533 174.357 174.900 -0.016 0.000 1.272 265 G CA 0.392 45.483 45.100 -0.015 0.000 0.921 265 G HN 0.369 nan 8.290 nan 0.000 0.495 266 T N 2.330 116.811 114.554 -0.121 0.000 2.841 266 T HA 0.457 4.806 4.350 -0.001 0.000 0.285 266 T C -0.820 173.830 174.700 -0.084 0.000 0.991 266 T CA -0.495 61.609 62.100 0.007 0.000 0.966 266 T CB 1.305 70.226 68.868 0.089 0.000 0.962 266 T HN 0.625 nan 8.240 nan 0.000 0.438 267 H N 1.918 121.117 119.070 0.214 0.000 2.492 267 H HA 0.721 5.276 4.556 -0.001 0.000 0.345 267 H C -0.585 174.922 175.328 0.298 0.000 1.136 267 H CA -0.683 55.459 56.048 0.157 0.000 1.202 267 H CB 1.127 30.904 29.762 0.024 0.000 1.524 267 H HN 0.815 nan 8.280 nan 0.000 0.506 268 Y N -1.627 118.774 120.300 0.168 0.000 2.741 268 Y HA 0.413 4.962 4.550 -0.001 0.000 0.339 268 Y C -1.581 174.411 175.900 0.152 0.000 1.226 268 Y CA -1.565 56.640 58.100 0.175 0.000 1.072 268 Y CB 0.536 39.088 38.460 0.153 0.000 1.331 268 Y HN 0.855 nan 8.280 nan 0.000 0.453 269 C N 4.958 124.440 119.300 0.304 0.000 2.264 269 C HA 0.512 4.971 4.460 -0.001 0.000 0.324 269 C C -1.130 174.036 174.990 0.293 0.000 1.267 269 C CA -2.109 57.031 59.018 0.203 0.000 1.618 269 C CB 0.678 28.631 27.740 0.355 0.000 2.278 269 C HN 0.719 nan 8.230 nan 0.000 0.499 270 P HA -0.139 nan 4.420 nan 0.000 0.225 270 P C 1.209 178.605 177.300 0.160 0.000 1.148 270 P CA 1.229 64.481 63.100 0.255 0.000 0.779 270 P CB 0.131 31.938 31.700 0.178 0.000 0.780 271 R N -0.679 119.898 120.500 0.129 0.000 2.103 271 R HA 0.074 4.413 4.340 -0.001 0.000 0.212 271 R C 2.104 178.446 176.300 0.070 0.000 1.107 271 R CA 0.830 56.983 56.100 0.088 0.000 1.025 271 R CB -0.640 29.704 30.300 0.072 0.000 0.929 271 R HN 0.035 nan 8.270 nan 0.000 0.456 272 C N 1.140 120.494 119.300 0.089 0.000 2.432 272 C HA 0.074 4.533 4.460 -0.001 0.000 0.280 272 C C 0.736 175.695 174.990 -0.052 0.000 1.353 272 C CA 0.273 59.285 59.018 -0.010 0.000 1.766 272 C CB -0.675 27.030 27.740 -0.058 0.000 1.924 272 C HN 0.485 nan 8.230 nan 0.000 0.509 273 Q N -0.091 119.742 119.800 0.055 0.000 2.282 273 Q HA 0.659 4.999 4.340 -0.001 0.000 0.260 273 Q C 0.065 176.093 176.000 0.048 0.000 0.964 273 Q CA -0.006 55.827 55.803 0.050 0.000 0.880 273 Q CB 1.315 30.145 28.738 0.154 0.000 1.286 273 Q HN 0.553 nan 8.270 nan 0.000 0.445 274 R N 0.000 120.505 120.500 0.009 0.000 2.786 274 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 274 R CA 0.000 56.102 56.100 0.003 0.000 0.921 274 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535