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 2vcv_1_M DATA FIRST_RESID 4 DATA SEQUENCE KPKLHYFNGR GRMEPIRWLL AAAGVEFEEK FIGSAEDLGK LRNDGSLMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAILN YIASKYNLYG KDIKERALID MYTEGMADLN DATA SEQUENCE EMILLLPLCR PEEKDAKIAL IKEKTKSRYF PAFEKVLQSH GQDYLVGNKL DATA SEQUENCE SRADISLVEL LYYVEELDSS LISNFPLLKA LKTRISNLPT VKKFLQPGSP DATA SEQUENCE RKPPADAKAL EEARKIFRF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.662 176.600 0.104 0.000 0.988 4 K CA 0.000 56.336 56.287 0.082 0.000 0.838 4 K CB 0.000 32.533 32.500 0.054 0.000 1.064 5 P HA 0.044 nan 4.420 nan 0.000 0.268 5 P C -1.205 176.172 177.300 0.128 0.000 1.204 5 P CA -0.086 63.094 63.100 0.134 0.000 0.768 5 P CB 0.496 32.279 31.700 0.139 0.000 0.842 6 K N 3.481 123.938 120.400 0.095 0.000 2.307 6 K HA 0.404 4.724 4.320 -0.000 0.000 0.263 6 K C -0.922 175.702 176.600 0.039 0.000 0.973 6 K CA -0.499 55.813 56.287 0.042 0.000 0.846 6 K CB 0.478 32.979 32.500 0.002 0.000 1.100 6 K HN 0.376 nan 8.250 nan 0.000 0.438 7 L N 5.091 126.303 121.223 -0.020 0.000 2.275 7 L HA 0.363 4.703 4.340 -0.000 0.000 0.288 7 L C -0.088 176.737 176.870 -0.076 0.000 1.046 7 L CA -0.843 54.001 54.840 0.007 0.000 0.805 7 L CB 1.036 43.090 42.059 -0.008 0.000 1.193 7 L HN 0.581 nan 8.230 nan 0.000 0.426 8 H N 3.915 123.044 119.070 0.098 0.000 2.581 8 H HA 0.447 5.003 4.556 -0.000 0.000 0.308 8 H C -1.332 174.194 175.328 0.329 0.000 1.040 8 H CA -0.242 55.901 56.048 0.159 0.000 1.231 8 H CB 1.648 31.488 29.762 0.131 0.000 1.396 8 H HN 0.487 nan 8.280 nan 0.000 0.467 9 Y N 2.308 122.748 120.300 0.233 0.000 2.713 9 Y HA 0.125 4.675 4.550 -0.000 0.000 0.335 9 Y C -0.980 175.149 175.900 0.382 0.000 1.222 9 Y CA -1.652 56.607 58.100 0.265 0.000 1.061 9 Y CB 1.020 39.535 38.460 0.090 0.000 1.314 9 Y HN 0.446 nan 8.280 nan 0.000 0.453 10 F N 1.011 120.953 119.950 -0.014 0.000 2.485 10 F HA 0.309 4.836 4.527 -0.000 0.000 0.327 10 F C 0.330 176.271 175.800 0.236 0.000 1.203 10 F CA -0.426 57.633 58.000 0.098 0.000 1.295 10 F CB 0.281 39.294 39.000 0.023 0.000 1.191 10 F HN 0.536 nan 8.300 nan 0.000 0.588 11 N N 1.139 119.897 118.700 0.096 0.000 2.671 11 N HA 0.470 5.210 4.740 -0.000 0.000 0.274 11 N C -0.418 175.056 175.510 -0.059 0.000 1.188 11 N CA 0.035 52.835 53.050 -0.417 0.000 1.065 11 N CB -0.425 37.561 38.487 -0.835 0.000 1.415 11 N HN 1.062 nan 8.380 nan 0.000 0.511 12 G N 1.325 110.072 108.800 -0.089 0.000 2.368 12 G HA2 0.078 4.038 3.960 -0.000 0.000 0.293 12 G HA3 0.078 4.038 3.960 -0.000 0.000 0.293 12 G C 0.057 174.924 174.900 -0.055 0.000 1.467 12 G CA -0.695 44.418 45.100 0.021 0.000 0.804 12 G HN 0.343 nan 8.290 nan 0.000 0.535 13 R N -0.107 120.435 120.500 0.069 0.000 2.096 13 R HA 0.134 4.474 4.340 -0.000 0.000 0.229 13 R C 2.340 178.659 176.300 0.031 0.000 1.134 13 R CA 2.044 58.181 56.100 0.062 0.000 0.917 13 R CB -0.873 29.464 30.300 0.062 0.000 0.832 13 R HN 1.423 nan 8.270 nan 0.000 0.430 14 G N 0.541 109.440 108.800 0.165 0.000 2.661 14 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.327 14 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.327 14 G C 0.566 175.491 174.900 0.041 0.000 1.320 14 G CA 0.994 46.243 45.100 0.249 0.000 0.997 14 G HN 0.436 nan 8.290 nan 0.000 0.543 15 R N -0.685 119.808 120.500 -0.011 0.000 2.276 15 R HA 0.207 4.547 4.340 -0.000 0.000 0.196 15 R C 2.500 178.606 176.300 -0.322 0.000 0.961 15 R CA 1.009 57.030 56.100 -0.132 0.000 1.024 15 R CB -0.115 30.158 30.300 -0.046 0.000 0.940 15 R HN 0.430 nan 8.270 nan 0.000 0.480 16 M N 1.060 120.235 119.600 -0.708 0.000 2.419 16 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 16 M C 1.772 177.926 176.300 -0.243 0.000 1.082 16 M CA 1.462 56.385 55.300 -0.629 0.000 1.119 16 M CB 0.108 32.089 32.600 -1.032 0.000 1.398 16 M HN -0.136 nan 8.290 nan 0.000 0.453 17 E N 0.443 120.579 120.200 -0.108 0.000 2.058 17 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 17 E C -0.939 175.786 176.600 0.207 0.000 0.997 17 E CA 1.906 58.387 56.400 0.136 0.000 0.801 17 E CB -1.318 28.539 29.700 0.261 0.000 0.746 17 E HN 0.327 nan 8.360 nan 0.000 0.450 18 P HA -0.102 nan 4.420 nan 0.000 0.219 18 P C 0.988 178.284 177.300 -0.006 0.000 1.146 18 P CA 1.157 64.270 63.100 0.022 0.000 0.808 18 P CB -0.007 31.659 31.700 -0.057 0.000 0.779 19 I N -1.012 119.517 120.570 -0.068 0.000 2.353 19 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 19 I C 2.509 178.474 176.117 -0.254 0.000 1.119 19 I CA 1.264 62.475 61.300 -0.149 0.000 1.417 19 I CB -0.359 37.540 38.000 -0.169 0.000 1.078 19 I HN -0.143 nan 8.210 nan 0.000 0.421 20 R N -0.250 120.134 120.500 -0.193 0.000 2.073 20 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 20 R C 2.144 178.212 176.300 -0.387 0.000 1.134 20 R CA 1.838 57.786 56.100 -0.253 0.000 0.952 20 R CB -0.571 29.835 30.300 0.176 0.000 0.850 20 R HN 0.301 nan 8.270 nan 0.000 0.433 21 W N 0.980 122.015 121.300 -0.443 0.000 2.318 21 W HA -0.218 4.442 4.660 -0.000 0.000 0.313 21 W C 2.139 178.330 176.519 -0.545 0.000 1.221 21 W CA 1.092 58.024 57.345 -0.688 0.000 1.266 21 W CB -0.558 28.741 29.460 -0.267 0.000 1.150 21 W HN 0.095 nan 8.180 nan 0.000 0.496 22 L N -0.281 120.873 121.223 -0.115 0.000 2.072 22 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 22 L C 2.153 178.892 176.870 -0.218 0.000 1.079 22 L CA 1.775 56.535 54.840 -0.133 0.000 0.752 22 L CB -1.109 40.890 42.059 -0.100 0.000 0.906 22 L HN -0.030 nan 8.230 nan 0.000 0.436 23 L N -0.560 120.486 121.223 -0.294 0.000 1.989 23 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 23 L C 2.711 179.447 176.870 -0.224 0.000 1.071 23 L CA 1.420 56.072 54.840 -0.314 0.000 0.749 23 L CB -1.059 40.733 42.059 -0.446 0.000 0.890 23 L HN 0.372 nan 8.230 nan 0.000 0.431 24 A N 0.035 122.712 122.820 -0.237 0.000 1.892 24 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 24 A C 2.512 179.953 177.584 -0.238 0.000 1.188 24 A CA 2.120 54.021 52.037 -0.227 0.000 0.631 24 A CB -0.903 17.719 19.000 -0.629 0.000 0.822 24 A HN 0.441 nan 8.150 nan 0.000 0.447 25 A N -0.465 122.186 122.820 -0.282 0.000 1.933 25 A HA 0.194 4.513 4.320 -0.000 0.000 0.218 25 A C 2.365 179.877 177.584 -0.120 0.000 1.175 25 A CA 1.926 53.872 52.037 -0.153 0.000 0.628 25 A CB -0.840 18.109 19.000 -0.085 0.000 0.814 25 A HN 1.162 nan 8.150 nan 0.000 0.444 26 A N -1.735 120.983 122.820 -0.170 0.000 2.209 26 A HA 0.380 4.700 4.320 -0.000 0.000 0.212 26 A C 1.801 179.267 177.584 -0.197 0.000 1.158 26 A CA 1.288 53.209 52.037 -0.194 0.000 0.742 26 A CB -0.963 17.839 19.000 -0.331 0.000 0.790 26 A HN 1.938 nan 8.150 nan 0.000 0.472 27 G N -1.480 107.223 108.800 -0.162 0.000 2.149 27 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.235 27 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.235 27 G C -0.015 174.808 174.900 -0.130 0.000 1.018 27 G CA 0.101 45.133 45.100 -0.113 0.000 0.728 27 G HN 0.826 nan 8.290 nan 0.000 0.508 28 V N 0.683 120.489 119.914 -0.179 0.000 2.383 28 V HA 0.379 4.499 4.120 -0.000 0.000 0.275 28 V C 0.645 176.765 176.094 0.043 0.000 1.036 28 V CA -0.654 61.556 62.300 -0.151 0.000 0.889 28 V CB 1.471 33.066 31.823 -0.379 0.000 0.985 28 V HN 0.428 nan 8.190 nan 0.000 0.459 29 E N 4.989 125.201 120.200 0.021 0.000 2.316 29 E HA 0.507 4.857 4.350 -0.000 0.000 0.275 29 E C -0.780 175.877 176.600 0.095 0.000 1.029 29 E CA -0.036 56.357 56.400 -0.013 0.000 0.871 29 E CB 0.908 30.576 29.700 -0.053 0.000 1.022 29 E HN 0.620 nan 8.360 nan 0.000 0.418 30 F N -0.724 119.198 119.950 -0.045 0.000 2.650 30 F HA 0.583 5.110 4.527 -0.000 0.000 0.320 30 F C -0.538 175.231 175.800 -0.051 0.000 1.091 30 F CA -1.223 56.753 58.000 -0.040 0.000 0.962 30 F CB 1.247 40.223 39.000 -0.040 0.000 1.363 30 F HN 0.182 nan 8.300 nan 0.000 0.482 31 E N 0.319 120.589 120.200 0.118 0.000 2.244 31 E HA 0.450 4.800 4.350 -0.000 0.000 0.266 31 E C -1.458 175.147 176.600 0.009 0.000 0.914 31 E CA -1.096 55.287 56.400 -0.028 0.000 0.794 31 E CB 2.570 32.235 29.700 -0.058 0.000 1.210 31 E HN 0.624 nan 8.360 nan 0.000 0.414 32 E N 1.419 121.507 120.200 -0.186 0.000 2.222 32 E HA 0.279 4.629 4.350 -0.000 0.000 0.267 32 E C -0.947 175.291 176.600 -0.602 0.000 0.884 32 E CA -0.727 55.432 56.400 -0.403 0.000 0.764 32 E CB 2.391 31.713 29.700 -0.630 0.000 1.169 32 E HN 0.160 nan 8.360 nan 0.000 0.413 33 K N 3.616 123.681 120.400 -0.559 0.000 2.389 33 K HA 0.274 4.594 4.320 -0.000 0.000 0.261 33 K C -1.317 175.130 176.600 -0.255 0.000 1.014 33 K CA -0.535 55.496 56.287 -0.426 0.000 0.920 33 K CB 0.410 32.681 32.500 -0.383 0.000 1.149 33 K HN 0.255 nan 8.250 nan 0.000 0.444 34 F N 4.777 124.749 119.950 0.037 0.000 2.438 34 F HA 0.277 4.804 4.527 0.000 0.000 0.356 34 F C 0.616 176.469 175.800 0.088 0.000 1.099 34 F CA -0.706 57.344 58.000 0.084 0.000 1.185 34 F CB 0.436 39.487 39.000 0.085 0.000 1.115 34 F HN 0.328 nan 8.300 nan 0.000 0.526 35 I N 3.233 123.995 120.570 0.319 0.000 2.421 35 I HA 0.157 4.326 4.170 -0.000 0.000 0.291 35 I C 1.268 177.474 176.117 0.148 0.000 1.089 35 I CA 0.463 61.873 61.300 0.183 0.000 1.354 35 I CB 0.582 38.661 38.000 0.131 0.000 1.413 35 I HN 0.871 nan 8.210 nan 0.000 0.513 36 G N 3.984 112.839 108.800 0.092 0.000 2.939 36 G HA2 0.171 4.131 3.960 -0.000 0.000 0.216 36 G HA3 0.171 4.131 3.960 -0.000 0.000 0.216 36 G C 0.324 175.219 174.900 -0.008 0.000 1.125 36 G CA 0.424 45.557 45.100 0.054 0.000 0.766 36 G HN 0.606 nan 8.290 nan 0.000 0.541 37 S N -2.049 113.630 115.700 -0.035 0.000 2.705 37 S HA 0.666 5.136 4.470 -0.000 0.000 0.280 37 S C 0.961 175.497 174.600 -0.107 0.000 1.174 37 S CA 0.281 58.441 58.200 -0.067 0.000 0.823 37 S CB 1.286 64.464 63.200 -0.036 0.000 1.162 37 S HN 0.506 nan 8.310 nan 0.000 0.487 38 A N 0.394 123.151 122.820 -0.106 0.000 1.968 38 A HA 0.096 4.415 4.320 -0.000 0.000 0.217 38 A C 1.757 179.302 177.584 -0.065 0.000 1.169 38 A CA 1.589 53.561 52.037 -0.109 0.000 0.638 38 A CB -1.108 17.840 19.000 -0.087 0.000 0.812 38 A HN 0.857 nan 8.150 nan 0.000 0.446 39 E N 0.316 120.491 120.200 -0.042 0.000 2.110 39 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 39 E C 1.426 178.018 176.600 -0.012 0.000 0.988 39 E CA 1.288 57.675 56.400 -0.021 0.000 0.804 39 E CB -0.199 29.493 29.700 -0.012 0.000 0.745 39 E HN 0.548 nan 8.360 nan 0.000 0.458 40 D N -0.322 120.070 120.400 -0.014 0.000 2.123 40 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 40 D C 1.675 177.978 176.300 0.006 0.000 0.992 40 D CA 0.593 54.598 54.000 0.008 0.000 0.833 40 D CB -0.082 40.730 40.800 0.020 0.000 0.954 40 D HN 0.069 nan 8.370 nan 0.000 0.455 41 L N 0.217 121.418 121.223 -0.038 0.000 2.072 41 L HA 0.115 4.455 4.340 -0.000 0.000 0.205 41 L C 2.176 179.043 176.870 -0.005 0.000 1.079 41 L CA 1.835 56.654 54.840 -0.035 0.000 0.752 41 L CB -0.973 41.011 42.059 -0.126 0.000 0.906 41 L HN 0.077 nan 8.230 nan 0.000 0.436 42 G N -0.666 108.126 108.800 -0.012 0.000 2.469 42 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.219 42 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.219 42 G C 1.747 176.650 174.900 0.005 0.000 1.150 42 G CA 1.015 46.114 45.100 -0.001 0.000 0.763 42 G HN 0.433 nan 8.290 nan 0.000 0.561 43 K N -0.177 120.228 120.400 0.008 0.000 2.097 43 K HA 0.069 4.389 4.320 -0.000 0.000 0.206 43 K C 2.484 179.089 176.600 0.009 0.000 1.049 43 K CA 0.781 57.075 56.287 0.012 0.000 0.933 43 K CB -0.218 32.294 32.500 0.020 0.000 0.717 43 K HN 0.361 nan 8.250 nan 0.000 0.442 44 L N 0.042 121.272 121.223 0.013 0.000 2.109 44 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 44 L C 2.503 179.366 176.870 -0.012 0.000 1.086 44 L CA 1.031 55.866 54.840 -0.008 0.000 0.760 44 L CB -0.311 41.747 42.059 -0.001 0.000 0.910 44 L HN 0.100 nan 8.230 nan 0.000 0.437 45 R N 0.433 120.936 120.500 0.006 0.000 2.081 45 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 45 R C 1.926 178.224 176.300 -0.004 0.000 1.131 45 R CA 1.963 58.067 56.100 0.007 0.000 0.960 45 R CB -0.469 29.844 30.300 0.021 0.000 0.856 45 R HN 0.505 nan 8.270 nan 0.000 0.436 46 N N 0.111 118.810 118.700 -0.002 0.000 2.409 46 N HA -0.099 4.641 4.740 -0.000 0.000 0.179 46 N C 0.878 176.382 175.510 -0.010 0.000 1.032 46 N CA 0.477 53.524 53.050 -0.004 0.000 0.898 46 N CB 0.052 38.539 38.487 -0.000 0.000 0.971 46 N HN 0.099 nan 8.380 nan 0.000 0.441 47 D N 0.196 120.587 120.400 -0.014 0.000 2.263 47 D HA -0.033 4.607 4.640 -0.000 0.000 0.208 47 D C 1.397 177.678 176.300 -0.031 0.000 0.971 47 D CA 1.022 55.009 54.000 -0.021 0.000 0.867 47 D CB -0.327 40.455 40.800 -0.029 0.000 0.929 47 D HN 0.354 nan 8.370 nan 0.000 0.492 48 G N -0.522 108.257 108.800 -0.034 0.000 2.143 48 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.248 48 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.248 48 G C 1.275 176.136 174.900 -0.065 0.000 0.991 48 G CA 0.760 45.832 45.100 -0.047 0.000 0.689 48 G HN 0.313 nan 8.290 nan 0.000 0.522 49 S N -0.871 114.788 115.700 -0.068 0.000 2.470 49 S HA 0.292 4.762 4.470 -0.000 0.000 0.225 49 S C 0.987 175.528 174.600 -0.098 0.000 1.006 49 S CA 0.505 58.647 58.200 -0.097 0.000 0.934 49 S CB -0.036 63.085 63.200 -0.132 0.000 0.778 49 S HN 0.501 nan 8.310 nan 0.000 0.517 50 L N 1.406 122.586 121.223 -0.072 0.000 2.342 50 L HA 0.422 4.762 4.340 -0.000 0.000 0.276 50 L C 0.891 177.700 176.870 -0.102 0.000 0.997 50 L CA -0.238 54.572 54.840 -0.051 0.000 0.838 50 L CB 1.232 43.300 42.059 0.015 0.000 1.224 50 L HN 0.151 nan 8.230 nan 0.000 0.416 51 M N 2.596 122.073 119.600 -0.206 0.000 2.082 51 M HA -0.159 4.321 4.480 -0.000 0.000 0.258 51 M C 0.399 176.370 176.300 -0.548 0.000 1.069 51 M CA 2.400 57.419 55.300 -0.468 0.000 1.102 51 M CB 0.131 32.273 32.600 -0.765 0.000 1.336 51 M HN 0.494 nan 8.290 nan 0.000 0.404 52 F N 1.177 121.140 119.950 0.020 0.000 2.772 52 F HA 0.227 4.754 4.527 -0.000 0.000 0.302 52 F C 0.715 176.539 175.800 0.040 0.000 1.136 52 F CA -0.355 57.661 58.000 0.027 0.000 1.322 52 F CB -0.631 38.385 39.000 0.026 0.000 0.967 52 F HN 0.374 nan 8.300 nan 0.000 0.513 53 Q N -0.305 119.567 119.800 0.119 0.000 2.437 53 Q HA -0.310 4.030 4.340 -0.000 0.000 0.274 53 Q C -1.024 175.070 176.000 0.157 0.000 1.165 53 Q CA 1.065 56.933 55.803 0.109 0.000 0.925 53 Q CB -2.251 26.541 28.738 0.090 0.000 1.327 53 Q HN 0.617 nan 8.270 nan 0.000 0.505 54 Q N 0.099 120.011 119.800 0.186 0.000 2.394 54 Q HA 0.735 5.074 4.340 -0.000 0.000 0.273 54 Q C -0.116 176.019 176.000 0.225 0.000 1.089 54 Q CA -0.412 55.520 55.803 0.216 0.000 0.812 54 Q CB 2.634 31.488 28.738 0.193 0.000 1.353 54 Q HN 0.320 nan 8.270 nan 0.000 0.438 55 V N -1.596 118.496 119.914 0.297 0.000 3.109 55 V HA 0.619 4.739 4.120 -0.000 0.000 0.317 55 V C -2.455 173.854 176.094 0.359 0.000 1.074 55 V CA -2.504 60.004 62.300 0.346 0.000 1.033 55 V CB 0.346 32.454 31.823 0.475 0.000 1.111 55 V HN 0.598 nan 8.190 nan 0.000 0.458 56 P HA 0.162 nan 4.420 nan 0.000 0.264 56 P C -0.574 176.839 177.300 0.189 0.000 1.183 56 P CA 0.328 63.573 63.100 0.240 0.000 0.763 56 P CB 0.185 31.884 31.700 -0.001 0.000 0.807 57 M N 3.670 123.393 119.600 0.206 0.000 2.395 57 M HA 0.412 4.892 4.480 -0.000 0.000 0.307 57 M C -1.815 174.583 176.300 0.164 0.000 1.091 57 M CA -0.892 54.484 55.300 0.127 0.000 0.919 57 M CB 2.224 34.847 32.600 0.040 0.000 1.662 57 M HN -0.015 nan 8.290 nan 0.000 0.440 58 V N 4.280 124.253 119.914 0.100 0.000 2.483 58 V HA 0.356 4.476 4.120 -0.000 0.000 0.297 58 V C -0.538 175.605 176.094 0.080 0.000 1.027 58 V CA -0.749 61.617 62.300 0.111 0.000 0.855 58 V CB 2.026 33.876 31.823 0.046 0.000 0.995 58 V HN 0.798 nan 8.190 nan 0.000 0.424 59 E N 5.148 125.429 120.200 0.135 0.000 2.129 59 E HA 0.538 4.888 4.350 -0.000 0.000 0.283 59 E C -0.693 175.948 176.600 0.068 0.000 1.080 59 E CA -0.021 56.428 56.400 0.083 0.000 0.867 59 E CB 1.725 31.503 29.700 0.128 0.000 1.056 59 E HN 0.561 nan 8.360 nan 0.000 0.404 60 I N 2.525 123.111 120.570 0.026 0.000 2.644 60 I HA 0.104 4.274 4.170 -0.000 0.000 0.291 60 I C -1.183 174.942 176.117 0.014 0.000 1.180 60 I CA -0.527 60.808 61.300 0.057 0.000 1.040 60 I CB 1.541 39.608 38.000 0.112 0.000 1.255 60 I HN 0.366 nan 8.210 nan 0.000 0.422 61 D N 5.844 126.283 120.400 0.065 0.000 2.686 61 D HA -0.194 4.445 4.640 -0.000 0.000 0.235 61 D C 1.001 177.302 176.300 0.001 0.000 1.160 61 D CA 1.761 55.794 54.000 0.054 0.000 0.645 61 D CB -1.143 39.730 40.800 0.121 0.000 1.039 61 D HN 1.248 nan 8.370 nan 0.000 0.423 62 G N -1.493 107.306 108.800 -0.002 0.000 2.205 62 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.261 62 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.261 62 G C 0.440 175.314 174.900 -0.042 0.000 0.980 62 G CA 0.649 45.740 45.100 -0.015 0.000 0.632 62 G HN 0.461 nan 8.290 nan 0.000 0.533 63 M N 0.048 119.602 119.600 -0.076 0.000 2.314 63 M HA 0.429 4.909 4.480 -0.000 0.000 0.342 63 M C 0.260 176.509 176.300 -0.083 0.000 1.171 63 M CA -0.128 55.108 55.300 -0.108 0.000 1.098 63 M CB 1.375 33.855 32.600 -0.201 0.000 1.559 63 M HN -0.028 nan 8.290 nan 0.000 0.459 64 K N 3.165 123.517 120.400 -0.081 0.000 2.360 64 K HA 0.439 4.759 4.320 -0.000 0.000 0.235 64 K C -1.062 175.493 176.600 -0.074 0.000 1.077 64 K CA -0.197 56.047 56.287 -0.073 0.000 1.035 64 K CB 0.461 32.911 32.500 -0.083 0.000 1.623 64 K HN 0.595 nan 8.250 nan 0.000 0.462 65 L N 4.042 125.224 121.223 -0.069 0.000 2.361 65 L HA 0.192 4.532 4.340 -0.000 0.000 0.278 65 L C 0.260 177.129 176.870 -0.002 0.000 1.113 65 L CA -0.468 54.339 54.840 -0.056 0.000 0.849 65 L CB 0.747 42.753 42.059 -0.087 0.000 1.155 65 L HN 0.284 nan 8.230 nan 0.000 0.452 66 V N 1.782 121.712 119.914 0.027 0.000 3.096 66 V HA 0.616 4.736 4.120 -0.000 0.000 0.319 66 V C -0.861 175.304 176.094 0.118 0.000 1.103 66 V CA -0.709 61.644 62.300 0.087 0.000 1.016 66 V CB 1.830 33.729 31.823 0.126 0.000 1.090 66 V HN 0.824 nan 8.190 nan 0.000 0.449 67 Q N 0.509 120.384 119.800 0.126 0.000 2.698 67 Q HA -0.126 4.214 4.340 -0.000 0.000 0.196 67 Q C 0.846 176.872 176.000 0.045 0.000 1.408 67 Q CA 0.846 56.702 55.803 0.088 0.000 0.519 67 Q CB -1.635 27.166 28.738 0.104 0.000 0.672 67 Q HN 1.203 nan 8.270 nan 0.000 0.319 68 T N 1.891 116.456 114.554 0.018 0.000 2.653 68 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 68 T C 1.706 176.401 174.700 -0.008 0.000 1.035 68 T CA 1.936 64.029 62.100 -0.012 0.000 1.154 68 T CB 0.018 68.866 68.868 -0.033 0.000 0.862 68 T HN 0.424 nan 8.240 nan 0.000 0.441 69 R N 0.745 121.245 120.500 0.001 0.000 2.092 69 R HA 0.072 4.412 4.340 -0.000 0.000 0.231 69 R C 2.890 179.205 176.300 0.026 0.000 1.119 69 R CA 1.156 57.258 56.100 0.004 0.000 0.970 69 R CB -0.507 29.799 30.300 0.010 0.000 0.864 69 R HN 0.403 nan 8.270 nan 0.000 0.440 70 A N 1.424 124.270 122.820 0.043 0.000 1.877 70 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 70 A C 2.152 179.780 177.584 0.074 0.000 1.186 70 A CA 1.298 53.374 52.037 0.065 0.000 0.620 70 A CB -0.483 18.556 19.000 0.065 0.000 0.822 70 A HN 0.166 nan 8.150 nan 0.000 0.443 71 I N -0.434 120.165 120.570 0.049 0.000 2.142 71 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 71 I C 2.446 178.605 176.117 0.071 0.000 1.078 71 I CA 1.226 62.559 61.300 0.056 0.000 1.343 71 I CB -0.403 37.607 38.000 0.016 0.000 1.046 71 I HN 0.284 nan 8.210 nan 0.000 0.405 72 L N 0.426 121.656 121.223 0.010 0.000 2.012 72 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 72 L C 2.381 179.213 176.870 -0.063 0.000 1.073 72 L CA 1.389 56.205 54.840 -0.039 0.000 0.748 72 L CB -0.828 41.185 42.059 -0.077 0.000 0.891 72 L HN 0.311 nan 8.230 nan 0.000 0.431 73 N N -0.645 118.035 118.700 -0.033 0.000 2.061 73 N HA -0.265 4.475 4.740 -0.000 0.000 0.193 73 N C 1.710 177.271 175.510 0.085 0.000 1.030 73 N CA 1.496 54.535 53.050 -0.017 0.000 0.856 73 N CB -0.564 38.000 38.487 0.127 0.000 1.023 73 N HN 0.324 nan 8.380 nan 0.000 0.424 74 Y N 1.324 121.634 120.300 0.016 0.000 2.114 74 Y HA -0.071 4.479 4.550 -0.000 0.000 0.284 74 Y C 2.201 178.105 175.900 0.007 0.000 1.143 74 Y CA 1.370 59.482 58.100 0.020 0.000 1.135 74 Y CB -0.447 38.020 38.460 0.012 0.000 0.980 74 Y HN -0.005 nan 8.280 nan 0.000 0.499 75 I N -0.031 120.580 120.570 0.069 0.000 2.208 75 I HA -0.354 3.816 4.170 -0.000 0.000 0.245 75 I C 2.641 178.782 176.117 0.040 0.000 1.097 75 I CA 1.284 62.638 61.300 0.088 0.000 1.363 75 I CB -0.731 37.358 38.000 0.148 0.000 1.051 75 I HN 0.343 nan 8.210 nan 0.000 0.413 76 A N -0.004 122.784 122.820 -0.053 0.000 1.873 76 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 76 A C 2.492 180.073 177.584 -0.004 0.000 1.186 76 A CA 2.137 54.119 52.037 -0.091 0.000 0.616 76 A CB -0.781 18.004 19.000 -0.359 0.000 0.823 76 A HN 0.370 nan 8.150 nan 0.000 0.442 77 S N -0.438 115.290 115.700 0.047 0.000 2.359 77 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 77 S C 2.035 176.529 174.600 -0.178 0.000 1.035 77 S CA 1.750 59.969 58.200 0.032 0.000 1.018 77 S CB -0.285 62.924 63.200 0.015 0.000 0.876 77 S HN 0.668 nan 8.310 nan 0.000 0.448 78 K N 0.100 120.252 120.400 -0.413 0.000 2.026 78 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 78 K C 0.741 176.988 176.600 -0.589 0.000 1.048 78 K CA 1.391 57.282 56.287 -0.659 0.000 0.929 78 K CB -0.174 31.681 32.500 -1.075 0.000 0.713 78 K HN 0.392 nan 8.250 nan 0.000 0.439 79 Y N 1.294 121.520 120.300 -0.124 0.000 2.583 79 Y HA 0.203 4.753 4.550 0.000 0.000 0.294 79 Y C -0.237 175.625 175.900 -0.063 0.000 1.170 79 Y CA -0.472 57.578 58.100 -0.082 0.000 1.265 79 Y CB -0.071 38.343 38.460 -0.076 0.000 1.119 79 Y HN 0.154 nan 8.280 nan 0.000 0.522 80 N N 0.292 119.002 118.700 0.016 0.000 2.740 80 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 80 N C -0.406 175.120 175.510 0.027 0.000 1.062 80 N CA 0.781 53.839 53.050 0.014 0.000 0.704 80 N CB -1.575 36.911 38.487 -0.003 0.000 0.968 80 N HN 0.476 nan 8.380 nan 0.000 0.547 81 L N -0.906 120.343 121.223 0.044 0.000 3.141 81 L HA 0.204 4.544 4.340 -0.000 0.000 0.267 81 L C 0.447 177.351 176.870 0.056 0.000 1.281 81 L CA -0.131 54.721 54.840 0.020 0.000 1.037 81 L CB 0.075 42.130 42.059 -0.007 0.000 1.407 81 L HN 0.091 nan 8.230 nan 0.000 0.566 82 Y N 0.787 121.060 120.300 -0.044 0.000 2.706 82 Y HA 0.476 5.026 4.550 -0.000 0.000 0.255 82 Y C 1.104 176.974 175.900 -0.051 0.000 1.163 82 Y CA -0.580 57.493 58.100 -0.045 0.000 1.174 82 Y CB 0.154 38.585 38.460 -0.049 0.000 1.200 82 Y HN 0.242 nan 8.280 nan 0.000 0.544 83 G N 1.888 110.756 108.800 0.115 0.000 2.697 83 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.240 83 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.240 83 G C 0.705 175.594 174.900 -0.019 0.000 1.346 83 G CA 0.297 45.413 45.100 0.025 0.000 0.887 83 G HN 0.482 nan 8.290 nan 0.000 0.569 84 K N -0.449 119.926 120.400 -0.042 0.000 2.412 84 K HA 0.494 4.814 4.320 -0.000 0.000 0.202 84 K C 0.272 176.832 176.600 -0.066 0.000 1.102 84 K CA 0.965 57.222 56.287 -0.050 0.000 1.027 84 K CB 0.656 33.133 32.500 -0.040 0.000 0.931 84 K HN 0.932 nan 8.250 nan 0.000 0.557 85 D N -1.052 119.299 120.400 -0.082 0.000 2.665 85 D HA 0.057 4.697 4.640 -0.000 0.000 0.287 85 D C 0.448 176.681 176.300 -0.112 0.000 1.266 85 D CA -0.852 53.096 54.000 -0.086 0.000 0.830 85 D CB 0.168 40.933 40.800 -0.059 0.000 1.356 85 D HN -0.070 nan 8.370 nan 0.000 0.437 86 I N -0.134 120.375 120.570 -0.102 0.000 2.264 86 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 86 I C 1.466 177.527 176.117 -0.092 0.000 1.111 86 I CA 1.271 62.506 61.300 -0.108 0.000 1.382 86 I CB 0.048 38.000 38.000 -0.080 0.000 1.060 86 I HN 0.268 nan 8.210 nan 0.000 0.418 87 K N 0.679 121.039 120.400 -0.068 0.000 2.025 87 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 87 K C 1.868 178.429 176.600 -0.065 0.000 1.049 87 K CA 1.416 57.671 56.287 -0.054 0.000 0.933 87 K CB -0.435 32.044 32.500 -0.034 0.000 0.714 87 K HN 0.511 nan 8.250 nan 0.000 0.438 88 E N 0.641 120.802 120.200 -0.066 0.000 2.077 88 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 88 E C 2.134 178.690 176.600 -0.074 0.000 0.989 88 E CA 0.856 57.217 56.400 -0.064 0.000 0.800 88 E CB -0.080 29.595 29.700 -0.043 0.000 0.746 88 E HN 0.246 nan 8.360 nan 0.000 0.452 89 R N 0.446 120.880 120.500 -0.109 0.000 2.127 89 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 89 R C 2.336 178.607 176.300 -0.050 0.000 1.134 89 R CA 1.069 57.095 56.100 -0.124 0.000 0.975 89 R CB -0.296 29.770 30.300 -0.390 0.000 0.865 89 R HN 0.110 nan 8.270 nan 0.000 0.447 90 A N 1.337 124.110 122.820 -0.078 0.000 1.898 90 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 90 A C 2.198 179.714 177.584 -0.113 0.000 1.181 90 A CA 0.944 52.944 52.037 -0.062 0.000 0.620 90 A CB -0.417 18.554 19.000 -0.050 0.000 0.819 90 A HN 0.135 nan 8.150 nan 0.000 0.442 91 L N -0.607 120.497 121.223 -0.198 0.000 1.994 91 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 91 L C 2.546 178.974 176.870 -0.737 0.000 1.071 91 L CA 1.522 56.061 54.840 -0.500 0.000 0.745 91 L CB -0.718 41.071 42.059 -0.450 0.000 0.892 91 L HN 0.354 nan 8.230 nan 0.000 0.431 92 I N 0.055 120.410 120.570 -0.358 0.000 2.151 92 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 92 I C 2.239 178.342 176.117 -0.022 0.000 1.080 92 I CA 1.459 62.674 61.300 -0.141 0.000 1.339 92 I CB -0.458 37.591 38.000 0.082 0.000 1.039 92 I HN 0.298 nan 8.210 nan 0.000 0.409 93 D N 0.383 120.807 120.400 0.040 0.000 2.092 93 D HA -0.247 4.393 4.640 -0.000 0.000 0.193 93 D C 2.095 178.446 176.300 0.085 0.000 0.994 93 D CA 1.491 55.542 54.000 0.086 0.000 0.828 93 D CB -0.331 40.527 40.800 0.097 0.000 0.963 93 D HN 0.322 nan 8.370 nan 0.000 0.450 94 M N -0.355 119.279 119.600 0.056 0.000 2.080 94 M HA -0.264 4.216 4.480 -0.000 0.000 0.260 94 M C 1.868 178.372 176.300 0.341 0.000 1.068 94 M CA 1.478 56.868 55.300 0.150 0.000 1.109 94 M CB -0.124 32.549 32.600 0.122 0.000 1.342 94 M HN -0.015 nan 8.290 nan 0.000 0.405 95 Y N 0.916 121.333 120.300 0.196 0.000 2.114 95 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 95 Y C 3.068 179.124 175.900 0.261 0.000 1.143 95 Y CA 1.963 60.263 58.100 0.334 0.000 1.135 95 Y CB -2.019 36.613 38.460 0.288 0.000 0.980 95 Y HN 0.488 nan 8.280 nan 0.000 0.499 96 T N -1.930 112.793 114.554 0.283 0.000 2.867 96 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 96 T C 1.608 176.377 174.700 0.115 0.000 1.057 96 T CA 1.335 63.507 62.100 0.119 0.000 1.136 96 T CB -0.178 68.708 68.868 0.030 0.000 0.874 96 T HN 0.172 nan 8.240 nan 0.000 0.466 97 E N 1.519 121.805 120.200 0.144 0.000 2.077 97 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 97 E C 2.587 179.276 176.600 0.148 0.000 0.989 97 E CA 1.329 57.799 56.400 0.117 0.000 0.800 97 E CB -0.993 28.772 29.700 0.109 0.000 0.746 97 E HN 0.684 nan 8.360 nan 0.000 0.452 98 G N 0.940 109.888 108.800 0.247 0.000 2.418 98 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 98 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 98 G C 1.703 176.737 174.900 0.224 0.000 1.158 98 G CA 0.997 46.296 45.100 0.332 0.000 0.771 98 G HN 0.164 nan 8.290 nan 0.000 0.545 99 M N 0.800 120.543 119.600 0.238 0.000 2.117 99 M HA -0.000 4.480 4.480 -0.000 0.000 0.262 99 M C 3.052 179.312 176.300 -0.066 0.000 1.065 99 M CA 1.425 56.746 55.300 0.035 0.000 1.114 99 M CB -0.244 32.317 32.600 -0.064 0.000 1.361 99 M HN 0.299 nan 8.290 nan 0.000 0.408 100 A N 0.347 123.154 122.820 -0.022 0.000 1.933 100 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 100 A C 1.668 179.218 177.584 -0.057 0.000 1.175 100 A CA 2.004 54.019 52.037 -0.036 0.000 0.628 100 A CB -0.701 18.293 19.000 -0.010 0.000 0.814 100 A HN 0.389 nan 8.150 nan 0.000 0.444 101 D N -0.478 119.888 120.400 -0.056 0.000 2.097 101 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 101 D C 1.817 178.001 176.300 -0.194 0.000 0.989 101 D CA 1.227 55.187 54.000 -0.066 0.000 0.827 101 D CB -0.402 40.431 40.800 0.054 0.000 0.966 101 D HN 0.345 nan 8.370 nan 0.000 0.456 102 L N 1.092 122.039 121.223 -0.460 0.000 2.056 102 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 102 L C 1.783 178.535 176.870 -0.197 0.000 1.078 102 L CA 1.630 56.182 54.840 -0.481 0.000 0.749 102 L CB -0.908 40.715 42.059 -0.727 0.000 0.901 102 L HN -0.059 nan 8.230 nan 0.000 0.433 103 N N -0.491 118.128 118.700 -0.136 0.000 2.104 103 N HA -0.294 4.445 4.740 -0.000 0.000 0.190 103 N C 1.894 177.380 175.510 -0.040 0.000 1.024 103 N CA 1.609 54.635 53.050 -0.040 0.000 0.853 103 N CB -0.141 38.335 38.487 -0.018 0.000 1.008 103 N HN 0.443 nan 8.380 nan 0.000 0.424 104 E N -0.150 120.019 120.200 -0.052 0.000 2.110 104 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 104 E C 1.941 178.518 176.600 -0.037 0.000 0.988 104 E CA 1.307 57.683 56.400 -0.040 0.000 0.804 104 E CB -0.136 29.544 29.700 -0.034 0.000 0.745 104 E HN 0.483 nan 8.360 nan 0.000 0.458 105 M N -0.433 119.141 119.600 -0.044 0.000 2.086 105 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 105 M C 2.169 178.452 176.300 -0.029 0.000 1.067 105 M CA 1.495 56.777 55.300 -0.031 0.000 1.116 105 M CB -0.319 32.261 32.600 -0.032 0.000 1.348 105 M HN 0.166 nan 8.290 nan 0.000 0.407 106 I N -0.104 120.444 120.570 -0.036 0.000 2.252 106 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 106 I C 2.385 178.471 176.117 -0.052 0.000 1.102 106 I CA 0.732 62.011 61.300 -0.036 0.000 1.385 106 I CB -0.446 37.541 38.000 -0.022 0.000 1.064 106 I HN 0.252 nan 8.210 nan 0.000 0.414 107 L N 0.921 122.111 121.223 -0.055 0.000 2.042 107 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 107 L C 2.056 178.905 176.870 -0.035 0.000 1.076 107 L CA 1.990 56.796 54.840 -0.055 0.000 0.749 107 L CB -0.396 41.636 42.059 -0.045 0.000 0.893 107 L HN 0.172 nan 8.230 nan 0.000 0.432 108 L N -1.297 119.910 121.223 -0.027 0.000 2.591 108 L HA -0.013 4.327 4.340 -0.000 0.000 0.228 108 L C 2.097 178.968 176.870 0.001 0.000 1.133 108 L CA -0.370 54.461 54.840 -0.014 0.000 0.880 108 L CB -0.389 41.660 42.059 -0.015 0.000 1.033 108 L HN 0.269 nan 8.230 nan 0.000 0.450 109 L N 1.897 123.116 121.223 -0.005 0.000 2.043 109 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 109 L C -0.195 176.683 176.870 0.013 0.000 1.075 109 L CA 2.201 57.042 54.840 0.002 0.000 0.752 109 L CB -1.344 40.712 42.059 -0.006 0.000 0.891 109 L HN 0.164 nan 8.230 nan 0.000 0.432 110 P HA -0.153 nan 4.420 nan 0.000 0.228 110 P C 1.785 179.115 177.300 0.050 0.000 1.151 110 P CA 1.180 64.301 63.100 0.034 0.000 0.770 110 P CB -0.047 31.680 31.700 0.045 0.000 0.786 111 L N -1.262 119.994 121.223 0.055 0.000 2.554 111 L HA 0.043 4.383 4.340 -0.000 0.000 0.226 111 L C 1.038 177.935 176.870 0.045 0.000 1.137 111 L CA -0.048 54.835 54.840 0.072 0.000 0.863 111 L CB -0.553 41.558 42.059 0.087 0.000 0.985 111 L HN -0.067 nan 8.230 nan 0.000 0.451 112 C N 1.279 120.597 119.300 0.030 0.000 2.637 112 C HA 0.152 4.612 4.460 -0.000 0.000 0.418 112 C C 1.233 176.234 174.990 0.018 0.000 1.319 112 C CA -0.881 58.149 59.018 0.021 0.000 1.949 112 C CB -0.253 27.497 27.740 0.016 0.000 2.639 112 C HN 0.357 nan 8.230 nan 0.000 0.594 113 R N 4.246 124.755 120.500 0.015 0.000 2.643 113 R HA 0.106 4.446 4.340 -0.000 0.000 0.270 113 R C -1.257 175.048 176.300 0.009 0.000 1.061 113 R CA -0.742 55.364 56.100 0.010 0.000 1.107 113 R CB 0.126 30.431 30.300 0.008 0.000 0.999 113 R HN 0.564 nan 8.270 nan 0.000 0.460 114 P HA -0.202 nan 4.420 nan 0.000 0.217 114 P C 0.155 177.459 177.300 0.006 0.000 1.148 114 P CA 1.560 64.664 63.100 0.006 0.000 0.828 114 P CB 0.229 31.931 31.700 0.004 0.000 0.783 115 E N 0.153 120.357 120.200 0.005 0.000 2.478 115 E HA -0.076 4.273 4.350 -0.000 0.000 0.194 115 E C 1.633 178.236 176.600 0.006 0.000 1.045 115 E CA 0.349 56.752 56.400 0.005 0.000 0.868 115 E CB -0.766 28.937 29.700 0.004 0.000 0.885 115 E HN 0.512 nan 8.360 nan 0.000 0.505 116 E N 1.046 121.250 120.200 0.007 0.000 2.431 116 E HA 0.083 4.433 4.350 -0.000 0.000 0.200 116 E C 1.783 178.388 176.600 0.008 0.000 0.995 116 E CA -0.175 56.230 56.400 0.007 0.000 0.915 116 E CB -0.025 29.680 29.700 0.008 0.000 0.930 116 E HN 0.085 nan 8.360 nan 0.000 0.496 117 K N 1.133 121.538 120.400 0.008 0.000 2.057 117 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 117 K C 1.191 177.795 176.600 0.008 0.000 1.049 117 K CA 1.902 58.194 56.287 0.009 0.000 0.931 117 K CB 0.064 32.570 32.500 0.010 0.000 0.714 117 K HN 0.018 nan 8.250 nan 0.000 0.440 118 D N 0.287 120.692 120.400 0.007 0.000 2.097 118 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 118 D C 1.742 178.045 176.300 0.006 0.000 0.989 118 D CA 1.418 55.422 54.000 0.007 0.000 0.827 118 D CB -0.264 40.540 40.800 0.007 0.000 0.966 118 D HN 0.319 nan 8.370 nan 0.000 0.456 119 A N 0.919 123.743 122.820 0.006 0.000 1.902 119 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 119 A C 2.077 179.664 177.584 0.006 0.000 1.181 119 A CA 1.327 53.367 52.037 0.006 0.000 0.623 119 A CB -0.271 18.733 19.000 0.005 0.000 0.818 119 A HN -0.001 nan 8.150 nan 0.000 0.443 120 K N -0.304 120.100 120.400 0.006 0.000 2.097 120 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 120 K C 1.858 178.460 176.600 0.004 0.000 1.050 120 K CA 1.140 57.431 56.287 0.006 0.000 0.938 120 K CB -0.491 32.013 32.500 0.006 0.000 0.718 120 K HN 0.614 nan 8.250 nan 0.000 0.442 121 I N 0.873 121.445 120.570 0.004 0.000 2.163 121 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 121 I C 2.425 178.543 176.117 0.002 0.000 1.085 121 I CA 1.322 62.624 61.300 0.003 0.000 1.347 121 I CB -0.381 37.623 38.000 0.007 0.000 1.044 121 I HN 0.065 nan 8.210 nan 0.000 0.408 122 A N 0.548 123.370 122.820 0.003 0.000 1.902 122 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 122 A C 2.245 179.830 177.584 0.002 0.000 1.181 122 A CA 1.612 53.650 52.037 0.003 0.000 0.623 122 A CB -0.842 18.161 19.000 0.004 0.000 0.818 122 A HN 0.390 nan 8.150 nan 0.000 0.443 123 L N -0.066 121.159 121.223 0.004 0.000 2.046 123 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 123 L C 2.222 179.097 176.870 0.009 0.000 1.077 123 L CA 1.696 56.541 54.840 0.007 0.000 0.747 123 L CB -0.445 41.620 42.059 0.010 0.000 0.896 123 L HN 0.447 nan 8.230 nan 0.000 0.432 124 I N -0.733 119.839 120.570 0.003 0.000 2.179 124 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 124 I C 2.450 178.551 176.117 -0.026 0.000 1.088 124 I CA 1.359 62.655 61.300 -0.006 0.000 1.357 124 I CB -0.353 37.638 38.000 -0.015 0.000 1.051 124 I HN 0.227 nan 8.210 nan 0.000 0.409 125 K N 0.331 120.716 120.400 -0.026 0.000 2.032 125 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 125 K C 2.176 178.754 176.600 -0.037 0.000 1.048 125 K CA 1.601 57.865 56.287 -0.038 0.000 0.927 125 K CB -0.251 32.241 32.500 -0.013 0.000 0.712 125 K HN 0.286 nan 8.250 nan 0.000 0.441 126 E N 1.439 121.630 120.200 -0.015 0.000 2.038 126 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 126 E C 1.757 178.348 176.600 -0.016 0.000 1.000 126 E CA 1.461 57.856 56.400 -0.009 0.000 0.803 126 E CB 0.161 29.859 29.700 -0.003 0.000 0.750 126 E HN 0.083 nan 8.360 nan 0.000 0.448 127 K N 0.099 120.500 120.400 0.002 0.000 2.057 127 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 127 K C 2.314 178.944 176.600 0.050 0.000 1.049 127 K CA 1.458 57.764 56.287 0.032 0.000 0.931 127 K CB -0.918 31.671 32.500 0.148 0.000 0.714 127 K HN 0.192 nan 8.250 nan 0.000 0.440 128 T N 1.791 116.329 114.554 -0.026 0.000 2.665 128 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 128 T C 1.873 176.371 174.700 -0.336 0.000 1.035 128 T CA 1.649 63.568 62.100 -0.301 0.000 1.151 128 T CB -0.031 68.512 68.868 -0.541 0.000 0.862 128 T HN 0.298 nan 8.240 nan 0.000 0.438 129 K N 0.732 121.052 120.400 -0.133 0.000 2.243 129 K HA 0.049 4.369 4.320 -0.000 0.000 0.201 129 K C 2.680 179.342 176.600 0.103 0.000 1.051 129 K CA 1.244 57.571 56.287 0.067 0.000 0.970 129 K CB 0.063 32.637 32.500 0.125 0.000 0.755 129 K HN 0.408 nan 8.250 nan 0.000 0.465 130 S N 0.002 115.702 115.700 0.001 0.000 2.492 130 S HA 0.074 4.544 4.470 -0.000 0.000 0.218 130 S C 1.878 176.418 174.600 -0.101 0.000 1.016 130 S CA 0.030 58.219 58.200 -0.018 0.000 0.916 130 S CB 0.340 63.521 63.200 -0.032 0.000 0.791 130 S HN 0.121 nan 8.310 nan 0.000 0.513 131 R N -0.885 119.494 120.500 -0.203 0.000 2.197 131 R HA 0.406 4.746 4.340 -0.000 0.000 0.188 131 R C 1.461 177.457 176.300 -0.508 0.000 1.015 131 R CA 0.355 56.199 56.100 -0.425 0.000 1.132 131 R CB -0.367 29.521 30.300 -0.685 0.000 1.134 131 R HN 0.331 nan 8.270 nan 0.000 0.560 132 Y N -0.803 119.413 120.300 -0.139 0.000 2.230 132 Y HA 0.116 4.666 4.550 -0.000 0.000 0.294 132 Y C 1.785 177.673 175.900 -0.020 0.000 1.120 132 Y CA 0.844 58.879 58.100 -0.108 0.000 1.129 132 Y CB -0.286 38.192 38.460 0.029 0.000 1.040 132 Y HN -0.028 nan 8.280 nan 0.000 0.519 133 F N 0.087 119.901 119.950 -0.227 0.000 2.146 133 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 133 F C -0.539 174.867 175.800 -0.657 0.000 1.096 133 F CA 0.225 57.858 58.000 -0.612 0.000 1.275 133 F CB -2.328 35.883 39.000 -1.315 0.000 1.008 133 F HN 0.034 nan 8.300 nan 0.000 0.480 134 P HA -0.189 nan 4.420 nan 0.000 0.216 134 P C 1.664 178.899 177.300 -0.108 0.000 1.153 134 P CA 2.431 65.540 63.100 0.015 0.000 0.858 134 P CB -0.185 31.559 31.700 0.074 0.000 0.789 135 A N -1.303 121.359 122.820 -0.263 0.000 1.883 135 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 135 A C 1.927 179.233 177.584 -0.464 0.000 1.186 135 A CA 1.772 53.553 52.037 -0.426 0.000 0.624 135 A CB -1.782 16.821 19.000 -0.662 0.000 0.822 135 A HN 0.089 nan 8.150 nan 0.000 0.444 136 F N -0.491 119.366 119.950 -0.154 0.000 2.234 136 F HA 0.030 4.557 4.527 -0.000 0.000 0.296 136 F C 2.271 177.954 175.800 -0.196 0.000 1.089 136 F CA 1.230 59.096 58.000 -0.223 0.000 1.343 136 F CB -0.783 38.088 39.000 -0.215 0.000 1.040 136 F HN 0.288 nan 8.300 nan 0.000 0.498 137 E N 1.079 121.282 120.200 0.004 0.000 2.085 137 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 137 E C 2.176 178.765 176.600 -0.018 0.000 0.994 137 E CA 1.616 58.033 56.400 0.028 0.000 0.801 137 E CB -0.203 29.607 29.700 0.184 0.000 0.743 137 E HN 0.286 nan 8.360 nan 0.000 0.453 138 K N -0.305 120.068 120.400 -0.046 0.000 2.063 138 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 138 K C 2.121 178.644 176.600 -0.128 0.000 1.048 138 K CA 1.478 57.719 56.287 -0.075 0.000 0.928 138 K CB -0.390 32.061 32.500 -0.083 0.000 0.713 138 K HN 0.176 nan 8.250 nan 0.000 0.442 139 V N 1.080 120.896 119.914 -0.163 0.000 2.295 139 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 139 V C 1.983 177.803 176.094 -0.456 0.000 1.049 139 V CA 1.655 63.822 62.300 -0.221 0.000 1.024 139 V CB -0.223 31.473 31.823 -0.212 0.000 0.648 139 V HN 0.378 nan 8.190 nan 0.000 0.447 140 L N -0.189 120.858 121.223 -0.294 0.000 2.046 140 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 140 L C 2.703 179.428 176.870 -0.241 0.000 1.077 140 L CA 2.141 56.821 54.840 -0.268 0.000 0.747 140 L CB -0.677 41.338 42.059 -0.074 0.000 0.896 140 L HN 0.444 nan 8.230 nan 0.000 0.432 141 Q N 0.431 120.137 119.800 -0.156 0.000 2.084 141 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 141 Q C 2.325 178.262 176.000 -0.105 0.000 0.978 141 Q CA 2.297 58.045 55.803 -0.092 0.000 0.844 141 Q CB -0.150 28.558 28.738 -0.050 0.000 0.898 141 Q HN 0.546 nan 8.270 nan 0.000 0.426 142 S N -0.215 115.387 115.700 -0.164 0.000 2.368 142 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 142 S C 1.601 176.185 174.600 -0.027 0.000 1.030 142 S CA 1.381 59.524 58.200 -0.095 0.000 0.999 142 S CB -0.716 62.435 63.200 -0.081 0.000 0.844 142 S HN 0.827 nan 8.310 nan 0.000 0.459 143 H N -0.993 118.102 119.070 0.041 0.000 2.705 143 H HA 0.543 5.099 4.556 -0.000 0.000 0.269 143 H C 1.494 176.844 175.328 0.036 0.000 0.998 143 H CA -0.308 55.767 56.048 0.044 0.000 1.193 143 H CB -0.662 29.137 29.762 0.062 0.000 1.485 143 H HN 0.488 nan 8.280 nan 0.000 0.521 144 G N 0.444 109.380 108.800 0.227 0.000 2.180 144 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.263 144 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.263 144 G C 0.030 175.050 174.900 0.201 0.000 0.989 144 G CA 0.635 45.834 45.100 0.164 0.000 0.692 144 G HN 0.620 nan 8.290 nan 0.000 0.526 145 Q N -0.799 119.233 119.800 0.386 0.000 2.180 145 Q HA 0.465 4.805 4.340 -0.000 0.000 0.241 145 Q C 0.461 176.520 176.000 0.099 0.000 0.970 145 Q CA -0.696 55.194 55.803 0.144 0.000 0.919 145 Q CB 0.738 29.432 28.738 -0.072 0.000 1.222 145 Q HN 0.077 nan 8.270 nan 0.000 0.482 146 D N -0.566 119.810 120.400 -0.040 0.000 2.317 146 D HA -0.000 4.640 4.640 -0.000 0.000 0.211 146 D C -0.486 175.504 176.300 -0.517 0.000 0.966 146 D CA 1.164 54.987 54.000 -0.295 0.000 0.876 146 D CB 0.245 40.765 40.800 -0.466 0.000 0.927 146 D HN 0.289 nan 8.370 nan 0.000 0.519 147 Y N -1.058 119.276 120.300 0.056 0.000 2.570 147 Y HA 0.331 4.881 4.550 0.000 0.000 0.345 147 Y C 1.227 177.207 175.900 0.134 0.000 1.014 147 Y CA -0.927 57.210 58.100 0.062 0.000 1.063 147 Y CB 1.266 39.741 38.460 0.024 0.000 1.272 147 Y HN -0.378 nan 8.280 nan 0.000 0.477 148 L N 0.526 121.947 121.223 0.331 0.000 2.093 148 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 148 L C -0.258 176.895 176.870 0.472 0.000 1.085 148 L CA 0.932 56.015 54.840 0.406 0.000 0.755 148 L CB -0.196 42.073 42.059 0.350 0.000 0.904 148 L HN 0.308 nan 8.230 nan 0.000 0.435 149 V N -1.253 118.827 119.914 0.276 0.000 2.760 149 V HA 0.553 4.673 4.120 -0.000 0.000 0.309 149 V C 0.702 176.825 176.094 0.048 0.000 1.077 149 V CA -0.264 62.132 62.300 0.160 0.000 0.910 149 V CB 1.372 33.261 31.823 0.109 0.000 1.008 149 V HN 0.308 nan 8.190 nan 0.000 0.424 150 G N 3.820 112.619 108.800 -0.003 0.000 2.196 150 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.268 150 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.268 150 G C 0.641 175.515 174.900 -0.043 0.000 0.975 150 G CA 0.902 45.985 45.100 -0.029 0.000 0.648 150 G HN 1.498 nan 8.290 nan 0.000 0.538 151 N N -1.268 117.408 118.700 -0.040 0.000 2.725 151 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 151 N C -0.035 175.487 175.510 0.020 0.000 1.103 151 N CA 2.307 55.377 53.050 0.034 0.000 0.707 151 N CB -0.938 37.549 38.487 -0.001 0.000 1.043 151 N HN 1.166 nan 8.380 nan 0.000 0.553 152 K N -0.197 120.118 120.400 -0.143 0.000 2.527 152 K HA 0.438 4.758 4.320 -0.000 0.000 0.260 152 K C -0.859 175.332 176.600 -0.682 0.000 0.937 152 K CA -0.876 55.137 56.287 -0.457 0.000 0.826 152 K CB 1.008 33.376 32.500 -0.219 0.000 1.359 152 K HN 0.041 nan 8.250 nan 0.000 0.434 153 L N 3.092 123.703 121.223 -1.020 0.000 2.540 153 L HA 0.185 4.525 4.340 -0.000 0.000 0.276 153 L C -0.619 176.135 176.870 -0.194 0.000 1.212 153 L CA 1.261 55.772 54.840 -0.548 0.000 0.893 153 L CB 0.412 42.275 42.059 -0.327 0.000 1.138 153 L HN 0.731 nan 8.230 nan 0.000 0.491 154 S N 4.133 119.801 115.700 -0.053 0.000 2.651 154 S HA 0.531 5.001 4.470 -0.000 0.000 0.279 154 S C 0.836 175.430 174.600 -0.010 0.000 1.148 154 S CA -0.398 57.792 58.200 -0.017 0.000 0.837 154 S CB 1.341 64.554 63.200 0.022 0.000 1.138 154 S HN 0.811 nan 8.310 nan 0.000 0.478 155 R N 0.625 121.099 120.500 -0.044 0.000 2.133 155 R HA -0.130 4.210 4.340 -0.000 0.000 0.247 155 R C 1.995 178.259 176.300 -0.060 0.000 1.151 155 R CA 1.792 57.845 56.100 -0.079 0.000 0.971 155 R CB -1.390 28.807 30.300 -0.171 0.000 0.866 155 R HN 0.687 nan 8.270 nan 0.000 0.447 156 A N 2.189 124.999 122.820 -0.016 0.000 1.883 156 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 156 A C 1.764 179.328 177.584 -0.034 0.000 1.186 156 A CA 1.894 53.939 52.037 0.013 0.000 0.624 156 A CB -0.542 18.549 19.000 0.153 0.000 0.822 156 A HN 0.471 nan 8.150 nan 0.000 0.444 157 D N -0.103 120.311 120.400 0.022 0.000 2.123 157 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 157 D C 1.905 178.187 176.300 -0.031 0.000 0.992 157 D CA 1.543 55.555 54.000 0.021 0.000 0.833 157 D CB -0.332 40.562 40.800 0.156 0.000 0.954 157 D HN 0.533 nan 8.370 nan 0.000 0.455 158 I N 0.898 121.460 120.570 -0.014 0.000 2.202 158 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 158 I C 2.681 178.689 176.117 -0.182 0.000 1.091 158 I CA 0.798 62.091 61.300 -0.010 0.000 1.368 158 I CB -0.211 37.816 38.000 0.045 0.000 1.058 158 I HN -0.077 nan 8.210 nan 0.000 0.410 159 S N 0.872 116.453 115.700 -0.198 0.000 2.370 159 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 159 S C 2.047 176.433 174.600 -0.357 0.000 1.033 159 S CA 1.405 59.435 58.200 -0.283 0.000 1.011 159 S CB -0.348 62.733 63.200 -0.198 0.000 0.852 159 S HN 0.329 nan 8.310 nan 0.000 0.457 160 L N 1.643 122.668 121.223 -0.328 0.000 2.056 160 L HA 0.084 4.424 4.340 -0.000 0.000 0.207 160 L C 2.349 179.008 176.870 -0.351 0.000 1.078 160 L CA 1.647 56.250 54.840 -0.395 0.000 0.749 160 L CB -0.944 40.833 42.059 -0.470 0.000 0.901 160 L HN 0.247 nan 8.230 nan 0.000 0.433 161 V N -0.205 119.533 119.914 -0.292 0.000 2.358 161 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 161 V C 2.566 178.450 176.094 -0.351 0.000 1.047 161 V CA 1.766 63.943 62.300 -0.206 0.000 1.035 161 V CB -0.645 31.190 31.823 0.021 0.000 0.658 161 V HN 0.578 nan 8.190 nan 0.000 0.452 162 E N 0.024 119.675 120.200 -0.915 0.000 2.086 162 E HA -0.311 4.039 4.350 -0.000 0.000 0.200 162 E C 2.205 178.238 176.600 -0.946 0.000 1.012 162 E CA 1.952 57.467 56.400 -1.475 0.000 0.812 162 E CB -0.175 28.412 29.700 -1.855 0.000 0.743 162 E HN 0.428 nan 8.360 nan 0.000 0.453 163 L N 0.951 121.813 121.223 -0.603 0.000 2.046 163 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 163 L C 2.267 179.053 176.870 -0.141 0.000 1.077 163 L CA 1.492 56.143 54.840 -0.315 0.000 0.747 163 L CB -0.422 41.528 42.059 -0.183 0.000 0.896 163 L HN 0.230 nan 8.230 nan 0.000 0.432 164 L N -2.091 119.030 121.223 -0.169 0.000 2.042 164 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 164 L C 2.465 179.266 176.870 -0.115 0.000 1.076 164 L CA 1.394 56.163 54.840 -0.118 0.000 0.749 164 L CB -0.894 41.000 42.059 -0.275 0.000 0.893 164 L HN 0.246 nan 8.230 nan 0.000 0.432 165 Y N -1.176 119.059 120.300 -0.108 0.000 2.181 165 Y HA -0.266 4.284 4.550 -0.000 0.000 0.288 165 Y C 2.547 178.517 175.900 0.116 0.000 1.146 165 Y CA 1.504 59.601 58.100 -0.005 0.000 1.164 165 Y CB -0.527 37.945 38.460 0.020 0.000 0.982 165 Y HN 0.059 nan 8.280 nan 0.000 0.515 166 Y N -1.396 119.003 120.300 0.166 0.000 2.200 166 Y HA -0.170 4.380 4.550 -0.000 0.000 0.290 166 Y C 2.528 178.476 175.900 0.081 0.000 1.137 166 Y CA 0.414 58.576 58.100 0.103 0.000 1.163 166 Y CB -1.315 37.171 38.460 0.044 0.000 0.988 166 Y HN -0.097 nan 8.280 nan 0.000 0.518 167 V N 0.155 120.209 119.914 0.232 0.000 2.427 167 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 167 V C 2.325 178.506 176.094 0.146 0.000 1.051 167 V CA 2.004 64.402 62.300 0.164 0.000 1.048 167 V CB -0.512 31.440 31.823 0.215 0.000 0.666 167 V HN 0.381 nan 8.190 nan 0.000 0.456 168 E N 0.199 120.485 120.200 0.144 0.000 2.110 168 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 168 E C 2.163 178.841 176.600 0.130 0.000 0.988 168 E CA 1.367 57.835 56.400 0.114 0.000 0.804 168 E CB -0.025 29.713 29.700 0.063 0.000 0.745 168 E HN 0.700 nan 8.360 nan 0.000 0.458 169 E N 0.105 120.408 120.200 0.172 0.000 2.153 169 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 169 E C 2.084 178.747 176.600 0.104 0.000 0.988 169 E CA 0.818 57.310 56.400 0.154 0.000 0.811 169 E CB 0.013 29.830 29.700 0.195 0.000 0.746 169 E HN 0.215 nan 8.360 nan 0.000 0.466 170 L N 0.501 121.782 121.223 0.097 0.000 2.068 170 L HA 0.042 4.382 4.340 -0.000 0.000 0.204 170 L C 0.054 176.958 176.870 0.056 0.000 1.076 170 L CA 1.379 56.257 54.840 0.064 0.000 0.753 170 L CB 0.657 42.747 42.059 0.052 0.000 0.910 170 L HN -0.131 nan 8.230 nan 0.000 0.439 171 D N -1.886 118.553 120.400 0.065 0.000 2.548 171 D HA 0.138 4.778 4.640 -0.000 0.000 0.214 171 D C 0.254 176.600 176.300 0.077 0.000 1.345 171 D CA 0.589 54.624 54.000 0.059 0.000 0.945 171 D CB 1.358 42.184 40.800 0.044 0.000 1.499 171 D HN 0.166 nan 8.370 nan 0.000 0.579 172 S N 1.187 116.930 115.700 0.073 0.000 2.603 172 S HA -0.057 4.413 4.470 -0.000 0.000 0.220 172 S C 1.529 176.179 174.600 0.082 0.000 0.967 172 S CA 0.872 59.118 58.200 0.077 0.000 0.920 172 S CB -0.081 63.156 63.200 0.062 0.000 0.773 172 S HN 0.325 nan 8.310 nan 0.000 0.529 173 S N 1.211 116.959 115.700 0.080 0.000 2.501 173 S HA 0.240 4.710 4.470 -0.000 0.000 0.220 173 S C 1.643 176.318 174.600 0.126 0.000 0.997 173 S CA -0.145 58.105 58.200 0.082 0.000 0.919 173 S CB -0.705 62.529 63.200 0.057 0.000 0.778 173 S HN 0.493 nan 8.310 nan 0.000 0.523 174 L N 0.684 121.997 121.223 0.150 0.000 2.131 174 L HA 0.091 4.431 4.340 -0.000 0.000 0.210 174 L C 2.420 179.560 176.870 0.450 0.000 1.092 174 L CA 1.348 56.309 54.840 0.201 0.000 0.759 174 L CB -0.348 41.759 42.059 0.080 0.000 0.903 174 L HN 0.385 nan 8.230 nan 0.000 0.435 175 I N -0.632 120.219 120.570 0.467 0.000 3.578 175 I HA -0.151 4.019 4.170 -0.000 0.000 0.295 175 I C 2.374 178.705 176.117 0.356 0.000 1.280 175 I CA 0.465 62.088 61.300 0.540 0.000 1.347 175 I CB 0.137 38.284 38.000 0.246 0.000 1.051 175 I HN 0.275 nan 8.210 nan 0.000 0.460 176 S N 0.549 116.373 115.700 0.206 0.000 2.440 176 S HA -0.122 4.348 4.470 -0.000 0.000 0.238 176 S C 1.302 175.881 174.600 -0.034 0.000 1.010 176 S CA 1.037 59.278 58.200 0.069 0.000 0.972 176 S CB -0.425 62.800 63.200 0.042 0.000 0.774 176 S HN 0.525 nan 8.310 nan 0.000 0.501 177 N N 0.406 119.003 118.700 -0.171 0.000 2.235 177 N HA 0.243 4.983 4.740 -0.000 0.000 0.209 177 N C -1.237 173.813 175.510 -0.767 0.000 1.122 177 N CA 0.097 52.856 53.050 -0.485 0.000 0.845 177 N CB 0.267 38.395 38.487 -0.599 0.000 1.004 177 N HN 0.443 nan 8.380 nan 0.000 0.499 178 F N 1.099 121.063 119.950 0.024 0.000 2.564 178 F HA 0.368 4.895 4.527 -0.000 0.000 0.361 178 F C -1.595 174.172 175.800 -0.055 0.000 1.161 178 F CA -1.970 56.021 58.000 -0.014 0.000 1.198 178 F CB 1.788 40.776 39.000 -0.020 0.000 1.424 178 F HN -0.159 nan 8.300 nan 0.000 0.517 179 P HA -0.125 nan 4.420 nan 0.000 0.217 179 P C 1.630 178.930 177.300 -0.001 0.000 1.151 179 P CA 1.297 64.401 63.100 0.008 0.000 0.828 179 P CB 0.637 32.330 31.700 -0.013 0.000 0.788 180 L N -1.000 120.228 121.223 0.009 0.000 2.093 180 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 180 L C 2.823 179.663 176.870 -0.050 0.000 1.085 180 L CA 1.070 55.900 54.840 -0.017 0.000 0.755 180 L CB -0.904 41.149 42.059 -0.010 0.000 0.904 180 L HN -0.109 nan 8.230 nan 0.000 0.435 181 L N -0.400 120.787 121.223 -0.060 0.000 2.093 181 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 181 L C 2.600 179.381 176.870 -0.149 0.000 1.085 181 L CA 1.344 56.087 54.840 -0.161 0.000 0.755 181 L CB -0.496 41.375 42.059 -0.313 0.000 0.904 181 L HN 0.232 nan 8.230 nan 0.000 0.435 182 K N 0.286 120.634 120.400 -0.087 0.000 2.026 182 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 182 K C 2.251 178.808 176.600 -0.072 0.000 1.048 182 K CA 1.468 57.709 56.287 -0.076 0.000 0.929 182 K CB -0.255 32.224 32.500 -0.035 0.000 0.713 182 K HN 0.269 nan 8.250 nan 0.000 0.439 183 A N 1.177 123.961 122.820 -0.059 0.000 1.930 183 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 183 A C 2.078 179.618 177.584 -0.073 0.000 1.175 183 A CA 1.045 53.048 52.037 -0.056 0.000 0.627 183 A CB -0.455 18.516 19.000 -0.048 0.000 0.815 183 A HN 0.231 nan 8.150 nan 0.000 0.443 184 L N -0.030 121.138 121.223 -0.091 0.000 2.046 184 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 184 L C 2.278 179.102 176.870 -0.078 0.000 1.077 184 L CA 2.490 57.268 54.840 -0.103 0.000 0.747 184 L CB -0.493 41.497 42.059 -0.115 0.000 0.896 184 L HN 0.430 nan 8.230 nan 0.000 0.432 185 K N -1.388 118.955 120.400 -0.095 0.000 2.032 185 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 185 K C 1.888 178.484 176.600 -0.005 0.000 1.048 185 K CA 2.042 58.282 56.287 -0.079 0.000 0.927 185 K CB -0.203 32.188 32.500 -0.182 0.000 0.712 185 K HN 0.408 nan 8.250 nan 0.000 0.441 186 T N 0.419 114.961 114.554 -0.021 0.000 2.708 186 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 186 T C 1.845 176.559 174.700 0.024 0.000 1.037 186 T CA 1.298 63.405 62.100 0.012 0.000 1.146 186 T CB -0.172 68.693 68.868 -0.005 0.000 0.865 186 T HN 0.310 nan 8.240 nan 0.000 0.435 187 R N 0.327 120.823 120.500 -0.007 0.000 2.070 187 R HA -0.072 4.268 4.340 -0.000 0.000 0.233 187 R C 2.253 178.574 176.300 0.035 0.000 1.137 187 R CA 1.355 57.446 56.100 -0.014 0.000 0.945 187 R CB -0.273 29.972 30.300 -0.093 0.000 0.845 187 R HN 0.256 nan 8.270 nan 0.000 0.430 188 I N 0.481 121.084 120.570 0.056 0.000 2.252 188 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 188 I C 2.182 178.392 176.117 0.155 0.000 1.102 188 I CA 1.252 62.626 61.300 0.124 0.000 1.385 188 I CB -1.214 36.868 38.000 0.138 0.000 1.064 188 I HN 0.120 nan 8.210 nan 0.000 0.414 189 S N 0.880 116.685 115.700 0.174 0.000 2.419 189 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 189 S C 1.646 176.317 174.600 0.118 0.000 1.019 189 S CA 1.319 59.637 58.200 0.196 0.000 0.982 189 S CB -0.520 62.833 63.200 0.256 0.000 0.789 189 S HN 0.552 nan 8.310 nan 0.000 0.490 190 N N 0.264 119.017 118.700 0.089 0.000 2.463 190 N HA 0.169 4.909 4.740 -0.000 0.000 0.181 190 N C -0.385 175.159 175.510 0.057 0.000 1.078 190 N CA -0.099 52.989 53.050 0.062 0.000 0.902 190 N CB -0.015 38.501 38.487 0.047 0.000 0.970 190 N HN 0.298 nan 8.380 nan 0.000 0.451 191 L N 1.691 122.956 121.223 0.070 0.000 2.499 191 L HA 0.040 4.380 4.340 -0.000 0.000 0.273 191 L C -1.337 175.558 176.870 0.041 0.000 1.195 191 L CA -1.232 53.646 54.840 0.063 0.000 0.882 191 L CB 0.526 42.634 42.059 0.081 0.000 1.133 191 L HN -0.104 nan 8.230 nan 0.000 0.483 192 P HA -0.211 nan 4.420 nan 0.000 0.216 192 P C 1.617 178.921 177.300 0.005 0.000 1.157 192 P CA 1.755 64.864 63.100 0.014 0.000 0.880 192 P CB -0.007 31.698 31.700 0.009 0.000 0.791 193 T N -2.995 111.558 114.554 -0.001 0.000 2.684 193 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 193 T C 1.801 176.492 174.700 -0.015 0.000 1.036 193 T CA 1.704 63.794 62.100 -0.018 0.000 1.148 193 T CB -1.570 67.275 68.868 -0.040 0.000 0.863 193 T HN -0.097 nan 8.240 nan 0.000 0.436 194 V N 1.908 121.820 119.914 -0.003 0.000 2.379 194 V HA -0.063 4.057 4.120 -0.000 0.000 0.245 194 V C 2.799 178.896 176.094 0.005 0.000 1.044 194 V CA 1.797 64.096 62.300 -0.002 0.000 1.036 194 V CB -0.798 31.067 31.823 0.070 0.000 0.664 194 V HN 0.508 nan 8.190 nan 0.000 0.453 195 K N 0.782 121.192 120.400 0.018 0.000 2.044 195 K HA -0.296 4.024 4.320 -0.000 0.000 0.210 195 K C 2.306 178.894 176.600 -0.020 0.000 1.049 195 K CA 2.217 58.509 56.287 0.008 0.000 0.927 195 K CB -0.206 32.304 32.500 0.017 0.000 0.713 195 K HN 0.401 nan 8.250 nan 0.000 0.443 196 K N -0.337 120.056 120.400 -0.012 0.000 2.057 196 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 196 K C 2.024 178.605 176.600 -0.032 0.000 1.049 196 K CA 1.541 57.815 56.287 -0.022 0.000 0.931 196 K CB -0.273 32.221 32.500 -0.010 0.000 0.714 196 K HN 0.155 nan 8.250 nan 0.000 0.440 197 F N 1.350 121.177 119.950 -0.205 0.000 2.216 197 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 197 F C 1.514 177.108 175.800 -0.343 0.000 1.085 197 F CA 1.173 58.993 58.000 -0.300 0.000 1.326 197 F CB 0.041 38.775 39.000 -0.444 0.000 1.027 197 F HN -0.020 nan 8.300 nan 0.000 0.497 198 L N -0.530 120.526 121.223 -0.278 0.000 2.240 198 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 198 L C 1.136 177.858 176.870 -0.247 0.000 1.106 198 L CA 0.357 54.995 54.840 -0.337 0.000 0.793 198 L CB -0.537 41.387 42.059 -0.224 0.000 0.927 198 L HN 0.053 nan 8.230 nan 0.000 0.446 199 Q N 0.678 120.372 119.800 -0.176 0.000 2.417 199 Q HA 0.154 4.494 4.340 -0.000 0.000 0.241 199 Q C -2.007 173.903 176.000 -0.151 0.000 1.008 199 Q CA -1.834 53.894 55.803 -0.124 0.000 0.901 199 Q CB 0.284 28.974 28.738 -0.081 0.000 1.259 199 Q HN -0.032 nan 8.270 nan 0.000 0.489 200 P HA -0.054 nan 4.420 nan 0.000 0.269 200 P C 0.238 177.476 177.300 -0.104 0.000 1.217 200 P CA 0.679 63.717 63.100 -0.104 0.000 0.783 200 P CB 0.442 32.102 31.700 -0.066 0.000 0.898 201 G N 0.295 109.034 108.800 -0.101 0.000 2.179 201 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 201 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 201 G C 0.359 175.198 174.900 -0.102 0.000 0.977 201 G CA 0.416 45.466 45.100 -0.084 0.000 0.641 201 G HN 0.933 nan 8.290 nan 0.000 0.533 202 S N -0.132 115.473 115.700 -0.158 0.000 2.681 202 S HA 0.666 5.136 4.470 -0.000 0.000 0.270 202 S C -0.924 173.582 174.600 -0.157 0.000 1.209 202 S CA -0.483 57.611 58.200 -0.176 0.000 0.988 202 S CB 1.773 64.802 63.200 -0.286 0.000 1.006 202 S HN -0.030 nan 8.310 nan 0.000 0.558 203 P HA 0.080 nan 4.420 nan 0.000 0.239 203 P C 0.253 177.576 177.300 0.039 0.000 1.184 203 P CA 0.218 63.380 63.100 0.102 0.000 0.760 203 P CB -0.034 31.852 31.700 0.311 0.000 0.884 204 R N 0.955 121.200 120.500 -0.426 0.000 2.585 204 R HA 0.091 4.431 4.340 -0.000 0.000 0.275 204 R C -0.020 176.179 176.300 -0.168 0.000 1.018 204 R CA 0.370 56.129 56.100 -0.568 0.000 1.072 204 R CB 0.227 29.823 30.300 -1.173 0.000 0.953 204 R HN -0.145 nan 8.270 nan 0.000 0.419 205 K N 4.676 125.074 120.400 -0.003 0.000 2.156 205 K HA 0.454 4.774 4.320 -0.000 0.000 0.250 205 K C -2.288 174.343 176.600 0.053 0.000 0.955 205 K CA -1.832 54.480 56.287 0.041 0.000 0.855 205 K CB 1.456 34.011 32.500 0.092 0.000 1.101 205 K HN 0.399 nan 8.250 nan 0.000 0.434 206 P HA 0.293 nan 4.420 nan 0.000 0.276 206 P C -2.616 174.717 177.300 0.055 0.000 1.261 206 P CA -1.690 61.437 63.100 0.044 0.000 0.800 206 P CB 0.012 31.727 31.700 0.025 0.000 1.066 207 P HA 0.063 nan 4.420 nan 0.000 0.266 207 P C -0.385 176.935 177.300 0.034 0.000 1.195 207 P CA 0.323 63.433 63.100 0.017 0.000 0.768 207 P CB 0.001 31.716 31.700 0.025 0.000 0.838 208 A N 2.729 125.570 122.820 0.036 0.000 2.444 208 A HA 0.310 4.630 4.320 -0.000 0.000 0.273 208 A C 0.347 177.960 177.584 0.048 0.000 1.136 208 A CA -0.201 51.877 52.037 0.069 0.000 0.799 208 A CB -0.556 18.502 19.000 0.096 0.000 1.081 208 A HN 0.589 nan 8.150 nan 0.000 0.509 209 D N 2.061 122.489 120.400 0.047 0.000 2.478 209 D HA 0.528 5.168 4.640 -0.000 0.000 0.263 209 D C 1.124 177.443 176.300 0.031 0.000 1.153 209 D CA -0.041 53.979 54.000 0.033 0.000 1.038 209 D CB 0.701 41.517 40.800 0.027 0.000 1.120 209 D HN 0.328 nan 8.370 nan 0.000 0.564 210 A N -0.091 122.741 122.820 0.021 0.000 1.908 210 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 210 A C 1.986 179.574 177.584 0.008 0.000 1.181 210 A CA 2.200 54.245 52.037 0.013 0.000 0.627 210 A CB -0.905 18.100 19.000 0.007 0.000 0.818 210 A HN 0.672 nan 8.150 nan 0.000 0.445 211 K N -0.401 120.004 120.400 0.008 0.000 2.057 211 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 211 K C 2.151 178.754 176.600 0.005 0.000 1.049 211 K CA 1.241 57.529 56.287 0.001 0.000 0.931 211 K CB -0.348 32.154 32.500 0.002 0.000 0.714 211 K HN 0.364 nan 8.250 nan 0.000 0.440 212 A N 1.324 124.158 122.820 0.024 0.000 1.972 212 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 212 A C 2.021 179.620 177.584 0.025 0.000 1.169 212 A CA 1.276 53.338 52.037 0.042 0.000 0.635 212 A CB -0.495 18.557 19.000 0.087 0.000 0.810 212 A HN 0.407 nan 8.150 nan 0.000 0.446 213 L N 0.332 121.574 121.223 0.032 0.000 2.027 213 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 213 L C 2.390 179.243 176.870 -0.028 0.000 1.074 213 L CA 2.643 57.506 54.840 0.038 0.000 0.745 213 L CB -0.616 41.474 42.059 0.053 0.000 0.898 213 L HN 0.620 nan 8.230 nan 0.000 0.433 214 E N -0.217 119.958 120.200 -0.042 0.000 2.130 214 E HA -0.306 4.044 4.350 -0.000 0.000 0.196 214 E C 1.798 178.349 176.600 -0.082 0.000 0.998 214 E CA 1.971 58.328 56.400 -0.072 0.000 0.806 214 E CB -0.220 29.451 29.700 -0.048 0.000 0.738 214 E HN 0.738 nan 8.360 nan 0.000 0.459 215 E N 0.190 120.354 120.200 -0.060 0.000 2.072 215 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 215 E C 2.084 178.629 176.600 -0.092 0.000 0.982 215 E CA 0.907 57.268 56.400 -0.066 0.000 0.803 215 E CB -0.120 29.556 29.700 -0.040 0.000 0.755 215 E HN 0.410 nan 8.360 nan 0.000 0.453 216 A N 1.365 124.127 122.820 -0.095 0.000 2.015 216 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 216 A C 2.004 179.685 177.584 0.162 0.000 1.163 216 A CA 0.897 52.917 52.037 -0.027 0.000 0.646 216 A CB -0.255 18.669 19.000 -0.128 0.000 0.806 216 A HN 0.053 nan 8.150 nan 0.000 0.448 217 R N -0.186 120.206 120.500 -0.179 0.000 2.092 217 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 217 R C 2.003 178.180 176.300 -0.204 0.000 1.119 217 R CA 1.480 57.288 56.100 -0.487 0.000 0.970 217 R CB -0.226 29.736 30.300 -0.563 0.000 0.864 217 R HN 0.503 nan 8.270 nan 0.000 0.440 218 K N 0.357 120.674 120.400 -0.139 0.000 2.097 218 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 218 K C 2.054 178.590 176.600 -0.107 0.000 1.050 218 K CA 1.134 57.357 56.287 -0.107 0.000 0.938 218 K CB -0.022 32.422 32.500 -0.093 0.000 0.718 218 K HN 0.154 nan 8.250 nan 0.000 0.442 219 I N -0.417 120.064 120.570 -0.148 0.000 2.193 219 I HA -0.191 3.979 4.170 -0.000 0.000 0.240 219 I C 1.531 177.458 176.117 -0.316 0.000 1.084 219 I CA 1.281 62.396 61.300 -0.308 0.000 1.365 219 I CB -0.056 37.611 38.000 -0.555 0.000 1.064 219 I HN 0.011 nan 8.210 nan 0.000 0.410 220 F N 0.538 120.522 119.950 0.058 0.000 2.776 220 F HA 0.225 4.752 4.527 -0.000 0.000 0.300 220 F C 0.814 176.703 175.800 0.149 0.000 1.116 220 F CA -0.096 57.988 58.000 0.141 0.000 1.375 220 F CB -0.094 39.056 39.000 0.251 0.000 1.109 220 F HN -0.097 nan 8.300 nan 0.000 0.585 221 R N 0.259 120.875 120.500 0.193 0.000 3.416 221 R HA -0.242 4.098 4.340 -0.000 0.000 0.263 221 R C -0.408 175.988 176.300 0.160 0.000 1.053 221 R CA 0.643 56.800 56.100 0.095 0.000 0.705 221 R CB -2.839 27.505 30.300 0.073 0.000 1.124 221 R HN 0.476 nan 8.270 nan 0.000 0.444 222 F N 0.000 119.992 119.950 0.069 0.000 2.286 222 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 222 F CA 0.000 58.022 58.000 0.036 0.000 1.383 222 F CB 0.000 39.012 39.000 0.020 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574