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 2czd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLALDVYE GERAIKIAKS VKDYISMIKV NWPLILGSGV DIIRRLKEET DATA SEQUENCE GVEIIADLKL ADIPNTNRLI ARKVFGAGAD YVIVHTFVGR DSVMAVKELG DATA SEQUENCE EIIMVVEMSH PGALEFINPL TDRFIEVANE IEPFGVIAPG TRPERIGYIR DATA SEQUENCE DRLKEGIKIL APGIGAQGGK AKDAVKAGAD YIIVGRAIYN APNPREAAKA DATA SEQUENCE IYDEIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.437 176.300 0.228 0.000 1.140 1 M CA 0.000 55.370 55.300 0.116 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 I N 2.747 123.474 120.570 0.262 0.000 2.359 2 I HA 0.515 4.671 4.170 -0.023 0.000 0.294 2 I C -0.415 175.824 176.117 0.203 0.000 0.987 2 I CA -1.037 60.396 61.300 0.221 0.000 1.225 2 I CB 1.776 39.893 38.000 0.195 0.000 1.366 2 I HN 0.344 nan 8.210 nan 0.000 0.466 3 V N 7.069 127.077 119.914 0.157 0.000 2.347 3 V HA 0.231 4.337 4.120 -0.023 0.000 0.280 3 V C -0.182 175.956 176.094 0.072 0.000 1.021 3 V CA -0.663 61.682 62.300 0.075 0.000 0.847 3 V CB 1.567 33.397 31.823 0.012 0.000 0.990 3 V HN 0.398 nan 8.190 nan 0.000 0.444 4 L N 5.962 127.225 121.223 0.067 0.000 2.315 4 L HA 0.615 4.941 4.340 -0.023 0.000 0.283 4 L C 0.741 177.656 176.870 0.075 0.000 1.089 4 L CA 0.150 55.038 54.840 0.081 0.000 0.833 4 L CB 0.826 42.935 42.059 0.082 0.000 1.170 4 L HN 0.707 nan 8.230 nan 0.000 0.442 5 A N 5.865 128.750 122.820 0.109 0.000 2.539 5 A HA 0.297 4.604 4.320 -0.023 0.000 0.306 5 A C -0.049 177.607 177.584 0.119 0.000 1.392 5 A CA -0.418 51.683 52.037 0.106 0.000 1.060 5 A CB -0.541 18.542 19.000 0.138 0.000 1.134 5 A HN 0.719 nan 8.150 nan 0.000 0.542 6 L N 2.794 124.018 121.223 0.002 0.000 2.391 6 L HA 0.249 4.576 4.340 -0.023 0.000 0.249 6 L C -0.568 176.098 176.870 -0.341 0.000 1.308 6 L CA 0.032 54.793 54.840 -0.131 0.000 1.209 6 L CB -0.251 41.759 42.059 -0.082 0.000 1.401 6 L HN 0.461 nan 8.230 nan 0.000 0.416 7 D N 2.531 122.566 120.400 -0.608 0.000 3.057 7 D HA 0.144 4.770 4.640 -0.023 0.000 0.246 7 D C -0.520 174.933 176.300 -1.412 0.000 1.238 7 D CA 0.286 53.823 54.000 -0.772 0.000 0.949 7 D CB 0.311 40.935 40.800 -0.294 0.000 1.086 7 D HN 0.107 nan 8.370 nan 0.000 0.487 8 V N 1.655 120.887 119.914 -1.138 0.000 2.407 8 V HA 0.151 4.257 4.120 -0.023 0.000 0.291 8 V C 0.243 175.957 176.094 -0.633 0.000 1.018 8 V CA -0.693 61.096 62.300 -0.852 0.000 0.842 8 V CB 1.198 32.714 31.823 -0.513 0.000 0.996 8 V HN 0.300 nan 8.190 nan 0.000 0.426 9 Y N 1.366 121.601 120.300 -0.109 0.000 2.466 9 Y HA 0.254 4.790 4.550 -0.024 0.000 0.272 9 Y C 0.709 176.585 175.900 -0.040 0.000 1.169 9 Y CA -0.491 57.572 58.100 -0.062 0.000 1.285 9 Y CB 0.537 38.973 38.460 -0.040 0.000 1.078 9 Y HN 0.560 nan 8.280 nan 0.000 0.523 10 E N 0.127 120.347 120.200 0.033 0.000 2.081 10 E HA 0.192 4.528 4.350 -0.023 0.000 0.281 10 E C 1.144 177.744 176.600 -0.001 0.000 0.986 10 E CA -0.041 56.373 56.400 0.024 0.000 0.796 10 E CB 1.283 30.987 29.700 0.006 0.000 1.085 10 E HN 0.303 nan 8.360 nan 0.000 0.398 11 G N 3.211 112.019 108.800 0.015 0.000 2.469 11 G HA2 -0.309 3.637 3.960 -0.023 0.000 0.219 11 G HA3 -0.309 3.637 3.960 -0.023 0.000 0.219 11 G C 1.042 175.937 174.900 -0.010 0.000 1.150 11 G CA 0.549 45.651 45.100 0.003 0.000 0.763 11 G HN 0.385 nan 8.290 nan 0.000 0.561 12 E N 0.054 120.250 120.200 -0.006 0.000 2.208 12 E HA -0.038 4.298 4.350 -0.023 0.000 0.193 12 E C 2.377 178.969 176.600 -0.014 0.000 0.988 12 E CA 0.393 56.788 56.400 -0.008 0.000 0.828 12 E CB -0.200 29.498 29.700 -0.003 0.000 0.763 12 E HN 0.495 nan 8.360 nan 0.000 0.478 13 R N 0.769 121.257 120.500 -0.020 0.000 2.090 13 R HA -0.008 4.319 4.340 -0.023 0.000 0.228 13 R C 2.212 178.486 176.300 -0.043 0.000 1.110 13 R CA 1.127 57.210 56.100 -0.028 0.000 0.973 13 R CB -0.095 30.184 30.300 -0.035 0.000 0.869 13 R HN 0.135 nan 8.270 nan 0.000 0.440 14 A N 1.021 123.805 122.820 -0.061 0.000 1.877 14 A HA -0.156 4.150 4.320 -0.023 0.000 0.216 14 A C 2.113 179.671 177.584 -0.043 0.000 1.186 14 A CA 1.405 53.395 52.037 -0.078 0.000 0.620 14 A CB -0.525 18.423 19.000 -0.086 0.000 0.822 14 A HN 0.341 nan 8.150 nan 0.000 0.443 15 I N -0.451 120.102 120.570 -0.028 0.000 2.226 15 I HA -0.288 3.868 4.170 -0.023 0.000 0.245 15 I C 2.574 178.685 176.117 -0.010 0.000 1.100 15 I CA 1.934 63.224 61.300 -0.017 0.000 1.374 15 I CB -0.237 37.755 38.000 -0.012 0.000 1.057 15 I HN 0.421 nan 8.210 nan 0.000 0.413 16 K N 1.537 121.931 120.400 -0.010 0.000 2.032 16 K HA -0.202 4.104 4.320 -0.023 0.000 0.209 16 K C 2.115 178.717 176.600 0.004 0.000 1.048 16 K CA 1.691 57.976 56.287 -0.002 0.000 0.927 16 K CB -0.126 32.373 32.500 -0.002 0.000 0.712 16 K HN 0.257 nan 8.250 nan 0.000 0.441 17 I N 0.946 121.517 120.570 0.002 0.000 2.252 17 I HA -0.230 3.926 4.170 -0.023 0.000 0.245 17 I C 2.547 178.677 176.117 0.023 0.000 1.102 17 I CA 1.101 62.411 61.300 0.018 0.000 1.385 17 I CB -0.368 37.645 38.000 0.022 0.000 1.064 17 I HN 0.274 nan 8.210 nan 0.000 0.414 18 A N 0.987 123.813 122.820 0.010 0.000 1.883 18 A HA -0.241 4.065 4.320 -0.023 0.000 0.217 18 A C 2.304 179.896 177.584 0.014 0.000 1.186 18 A CA 1.763 53.808 52.037 0.013 0.000 0.624 18 A CB -0.491 18.509 19.000 -0.000 0.000 0.822 18 A HN 0.322 nan 8.150 nan 0.000 0.444 19 K N 0.360 120.764 120.400 0.007 0.000 2.097 19 K HA -0.137 4.169 4.320 -0.023 0.000 0.206 19 K C 2.376 178.983 176.600 0.013 0.000 1.049 19 K CA 1.659 57.949 56.287 0.005 0.000 0.933 19 K CB -0.232 32.269 32.500 0.001 0.000 0.717 19 K HN 0.680 nan 8.250 nan 0.000 0.442 20 S N 0.630 116.344 115.700 0.023 0.000 2.423 20 S HA -0.087 4.369 4.470 -0.023 0.000 0.231 20 S C 1.970 176.607 174.600 0.062 0.000 1.014 20 S CA 1.060 59.281 58.200 0.035 0.000 0.965 20 S CB -0.343 62.877 63.200 0.033 0.000 0.785 20 S HN 0.211 nan 8.310 nan 0.000 0.495 21 V N 0.031 119.985 119.914 0.067 0.000 3.578 21 V HA 0.317 4.424 4.120 -0.023 0.000 0.290 21 V C 1.990 178.138 176.094 0.090 0.000 1.376 21 V CA 0.267 62.635 62.300 0.114 0.000 1.083 21 V CB -0.597 31.284 31.823 0.097 0.000 0.911 21 V HN 0.575 nan 8.190 nan 0.000 0.433 22 K N 0.723 121.140 120.400 0.029 0.000 2.160 22 K HA -0.223 4.083 4.320 -0.023 0.000 0.206 22 K C 1.156 177.713 176.600 -0.072 0.000 1.047 22 K CA 2.238 58.519 56.287 -0.009 0.000 0.930 22 K CB -0.591 31.898 32.500 -0.019 0.000 0.720 22 K HN 0.463 nan 8.250 nan 0.000 0.450 23 D N -0.359 119.940 120.400 -0.167 0.000 2.363 23 D HA -0.050 4.576 4.640 -0.023 0.000 0.226 23 D C 0.359 176.261 176.300 -0.665 0.000 1.020 23 D CA 0.692 54.462 54.000 -0.383 0.000 0.892 23 D CB 0.110 40.636 40.800 -0.455 0.000 0.900 23 D HN 0.389 nan 8.370 nan 0.000 0.531 24 Y N 0.173 120.354 120.300 -0.198 0.000 2.500 24 Y HA 0.270 4.805 4.550 -0.024 0.000 0.246 24 Y C 0.863 176.697 175.900 -0.111 0.000 1.146 24 Y CA -0.537 57.362 58.100 -0.334 0.000 1.230 24 Y CB 0.473 38.768 38.460 -0.276 0.000 1.214 24 Y HN -0.081 nan 8.280 nan 0.000 0.526 25 I N -4.222 116.390 120.570 0.069 0.000 2.846 25 I HA 0.580 4.737 4.170 -0.023 0.000 0.307 25 I C 0.382 176.563 176.117 0.108 0.000 1.053 25 I CA -0.688 60.684 61.300 0.119 0.000 1.050 25 I CB 2.373 40.434 38.000 0.102 0.000 1.239 25 I HN -0.311 nan 8.210 nan 0.000 0.439 26 S N 3.193 118.986 115.700 0.155 0.000 2.475 26 S HA 0.415 4.871 4.470 -0.023 0.000 0.224 26 S C 0.375 175.031 174.600 0.093 0.000 1.042 26 S CA 0.347 58.648 58.200 0.168 0.000 0.935 26 S CB 0.076 63.473 63.200 0.328 0.000 0.801 26 S HN 0.601 nan 8.310 nan 0.000 0.509 27 M N 0.375 120.006 119.600 0.051 0.000 2.569 27 M HA 0.491 4.957 4.480 -0.023 0.000 0.279 27 M C -1.827 174.476 176.300 0.005 0.000 1.253 27 M CA -0.353 54.945 55.300 -0.003 0.000 0.867 27 M CB 2.502 35.035 32.600 -0.111 0.000 1.727 27 M HN -0.055 nan 8.290 nan 0.000 0.467 28 I N 1.545 122.115 120.570 -0.001 0.000 2.378 28 I HA 0.408 4.564 4.170 -0.023 0.000 0.291 28 I C -0.525 175.581 176.117 -0.018 0.000 0.992 28 I CA -0.565 60.734 61.300 -0.001 0.000 1.154 28 I CB 1.845 39.844 38.000 -0.002 0.000 1.315 28 I HN 0.524 nan 8.210 nan 0.000 0.448 29 K N 6.933 127.322 120.400 -0.018 0.000 2.235 29 K HA 0.643 4.949 4.320 -0.023 0.000 0.266 29 K C -1.012 175.566 176.600 -0.036 0.000 0.980 29 K CA -0.583 55.683 56.287 -0.035 0.000 0.849 29 K CB 1.539 34.022 32.500 -0.028 0.000 1.098 29 K HN 0.496 nan 8.250 nan 0.000 0.445 30 V N 1.385 121.262 119.914 -0.063 0.000 2.815 30 V HA 0.620 4.726 4.120 -0.023 0.000 0.314 30 V C -0.750 175.287 176.094 -0.094 0.000 1.064 30 V CA -0.894 61.370 62.300 -0.060 0.000 0.952 30 V CB 1.550 33.330 31.823 -0.071 0.000 1.020 30 V HN 0.978 nan 8.190 nan 0.000 0.439 31 N N 1.383 120.063 118.700 -0.034 0.000 2.890 31 N HA 0.433 5.160 4.740 -0.023 0.000 0.317 31 N C 0.266 175.746 175.510 -0.051 0.000 1.355 31 N CA -0.973 52.035 53.050 -0.071 0.000 0.803 31 N CB 0.506 39.020 38.487 0.045 0.000 1.465 31 N HN 0.721 nan 8.380 nan 0.000 0.591 32 W N -0.665 120.612 121.300 -0.038 0.000 2.338 32 W HA 0.022 4.669 4.660 -0.022 0.000 0.304 32 W C -0.839 175.618 176.519 -0.105 0.000 1.212 32 W CA 1.010 58.316 57.345 -0.065 0.000 1.264 32 W CB -1.229 28.190 29.460 -0.068 0.000 1.142 32 W HN 0.498 nan 8.180 nan 0.000 0.512 33 P HA -0.232 nan 4.420 nan 0.000 0.216 33 P C 1.706 178.946 177.300 -0.099 0.000 1.153 33 P CA 1.433 64.385 63.100 -0.246 0.000 0.858 33 P CB -0.264 30.919 31.700 -0.861 0.000 0.789 34 L N -0.796 120.492 121.223 0.108 0.000 2.056 34 L HA -0.102 4.224 4.340 -0.023 0.000 0.207 34 L C 2.143 179.073 176.870 0.099 0.000 1.078 34 L CA 1.707 56.673 54.840 0.210 0.000 0.749 34 L CB -1.257 40.923 42.059 0.202 0.000 0.901 34 L HN -0.112 nan 8.230 nan 0.000 0.433 35 I N -0.963 119.656 120.570 0.082 0.000 2.286 35 I HA -0.326 3.830 4.170 -0.023 0.000 0.248 35 I C 2.316 178.501 176.117 0.113 0.000 1.115 35 I CA 1.283 62.632 61.300 0.083 0.000 1.392 35 I CB -0.265 37.782 38.000 0.078 0.000 1.065 35 I HN 0.273 nan 8.210 nan 0.000 0.418 36 L N -0.002 121.296 121.223 0.125 0.000 2.156 36 L HA -0.074 4.252 4.340 -0.023 0.000 0.208 36 L C 2.590 179.482 176.870 0.037 0.000 1.095 36 L CA 1.332 56.215 54.840 0.072 0.000 0.770 36 L CB -0.932 41.145 42.059 0.031 0.000 0.914 36 L HN 0.299 nan 8.230 nan 0.000 0.439 37 G N -1.330 107.493 108.800 0.038 0.000 2.408 37 G HA2 -0.140 3.806 3.960 -0.023 0.000 0.215 37 G HA3 -0.140 3.806 3.960 -0.023 0.000 0.215 37 G C 1.571 176.495 174.900 0.040 0.000 1.156 37 G CA 0.705 45.828 45.100 0.039 0.000 0.793 37 G HN 0.333 nan 8.290 nan 0.000 0.535 38 S N -0.511 115.216 115.700 0.044 0.000 2.523 38 S HA 0.485 4.941 4.470 -0.023 0.000 0.217 38 S C 0.811 175.427 174.600 0.026 0.000 0.996 38 S CA 0.426 58.645 58.200 0.031 0.000 0.921 38 S CB 0.766 63.983 63.200 0.028 0.000 0.829 38 S HN 1.225 nan 8.310 nan 0.000 0.495 39 G N 0.776 109.596 108.800 0.034 0.000 2.692 39 G HA2 -0.170 3.777 3.960 -0.023 0.000 0.686 39 G HA3 -0.170 3.777 3.960 -0.023 0.000 0.686 39 G C 0.288 175.204 174.900 0.026 0.000 1.243 39 G CA -0.369 44.750 45.100 0.032 0.000 0.782 39 G HN 0.247 nan 8.290 nan 0.000 0.625 40 V N 0.458 120.389 119.914 0.028 0.000 2.720 40 V HA -0.078 4.028 4.120 -0.023 0.000 0.256 40 V C 2.316 178.404 176.094 -0.010 0.000 1.082 40 V CA 3.017 65.320 62.300 0.005 0.000 1.101 40 V CB -0.388 31.441 31.823 0.010 0.000 0.693 40 V HN 0.896 nan 8.190 nan 0.000 0.479 41 D N -0.537 119.862 120.400 -0.001 0.000 2.309 41 D HA -0.162 4.464 4.640 -0.023 0.000 0.212 41 D C 1.760 178.054 176.300 -0.009 0.000 0.968 41 D CA 0.828 54.825 54.000 -0.006 0.000 0.882 41 D CB -0.204 40.596 40.800 -0.001 0.000 0.918 41 D HN 0.487 nan 8.370 nan 0.000 0.503 42 I N 0.225 120.790 120.570 -0.008 0.000 2.423 42 I HA -0.187 3.969 4.170 -0.023 0.000 0.254 42 I C 1.742 177.847 176.117 -0.021 0.000 1.151 42 I CA 1.017 62.311 61.300 -0.010 0.000 1.421 42 I CB -0.131 37.867 38.000 -0.004 0.000 1.079 42 I HN 0.139 nan 8.210 nan 0.000 0.431 43 I N -0.035 120.516 120.570 -0.031 0.000 2.202 43 I HA -0.287 3.869 4.170 -0.023 0.000 0.242 43 I C 2.684 178.784 176.117 -0.029 0.000 1.091 43 I CA 1.381 62.657 61.300 -0.040 0.000 1.368 43 I CB -0.501 37.463 38.000 -0.061 0.000 1.058 43 I HN 0.214 nan 8.210 nan 0.000 0.410 44 R N 1.302 121.788 120.500 -0.023 0.000 2.073 44 R HA -0.174 4.152 4.340 -0.023 0.000 0.234 44 R C 2.459 178.750 176.300 -0.016 0.000 1.134 44 R CA 1.546 57.635 56.100 -0.018 0.000 0.952 44 R CB -0.124 30.168 30.300 -0.014 0.000 0.850 44 R HN 0.283 nan 8.270 nan 0.000 0.433 45 R N 0.232 120.723 120.500 -0.014 0.000 2.081 45 R HA -0.087 4.239 4.340 -0.023 0.000 0.235 45 R C 2.473 178.765 176.300 -0.013 0.000 1.131 45 R CA 1.446 57.538 56.100 -0.012 0.000 0.960 45 R CB -0.407 29.888 30.300 -0.009 0.000 0.856 45 R HN 0.262 nan 8.270 nan 0.000 0.436 46 L N 1.001 122.214 121.223 -0.016 0.000 2.046 46 L HA -0.209 4.118 4.340 -0.023 0.000 0.208 46 L C 2.700 179.561 176.870 -0.014 0.000 1.077 46 L CA 1.466 56.296 54.840 -0.015 0.000 0.747 46 L CB -0.398 41.650 42.059 -0.019 0.000 0.896 46 L HN 0.179 nan 8.230 nan 0.000 0.432 47 K N 0.335 120.726 120.400 -0.016 0.000 2.057 47 K HA -0.208 4.098 4.320 -0.023 0.000 0.207 47 K C 1.938 178.530 176.600 -0.013 0.000 1.049 47 K CA 1.526 57.804 56.287 -0.015 0.000 0.931 47 K CB 0.005 32.493 32.500 -0.018 0.000 0.714 47 K HN 0.316 nan 8.250 nan 0.000 0.440 48 E N 0.191 120.383 120.200 -0.013 0.000 2.077 48 E HA -0.169 4.167 4.350 -0.023 0.000 0.193 48 E C 1.922 178.515 176.600 -0.011 0.000 0.989 48 E CA 1.084 57.477 56.400 -0.012 0.000 0.800 48 E CB 0.104 29.797 29.700 -0.011 0.000 0.746 48 E HN 0.360 nan 8.360 nan 0.000 0.452 49 E N -0.329 119.865 120.200 -0.011 0.000 2.208 49 E HA -0.096 4.240 4.350 -0.023 0.000 0.193 49 E C 2.046 178.639 176.600 -0.011 0.000 0.988 49 E CA 1.520 57.914 56.400 -0.010 0.000 0.828 49 E CB 0.152 29.847 29.700 -0.009 0.000 0.763 49 E HN 0.374 nan 8.360 nan 0.000 0.478 50 T N -4.169 110.379 114.554 -0.011 0.000 2.978 50 T HA 0.300 4.636 4.350 -0.023 0.000 0.248 50 T C 1.583 176.275 174.700 -0.013 0.000 1.018 50 T CA 0.697 62.790 62.100 -0.011 0.000 1.026 50 T CB 0.686 69.550 68.868 -0.007 0.000 1.032 50 T HN 0.178 nan 8.240 nan 0.000 0.485 51 G N 1.069 109.862 108.800 -0.011 0.000 2.155 51 G HA2 -0.207 3.739 3.960 -0.023 0.000 0.257 51 G HA3 -0.207 3.739 3.960 -0.023 0.000 0.257 51 G C 0.032 174.930 174.900 -0.004 0.000 0.983 51 G CA 0.208 45.302 45.100 -0.011 0.000 0.676 51 G HN 0.772 nan 8.290 nan 0.000 0.528 52 V N 0.501 120.415 119.914 -0.001 0.000 2.547 52 V HA 0.419 4.525 4.120 -0.023 0.000 0.299 52 V C 0.810 176.912 176.094 0.013 0.000 1.040 52 V CA -0.923 61.384 62.300 0.011 0.000 0.913 52 V CB 1.794 33.625 31.823 0.013 0.000 0.992 52 V HN 0.406 nan 8.190 nan 0.000 0.449 53 E N 3.211 123.429 120.200 0.031 0.000 2.415 53 E HA 0.160 4.497 4.350 -0.023 0.000 0.262 53 E C -0.901 175.725 176.600 0.044 0.000 1.038 53 E CA -0.072 56.355 56.400 0.045 0.000 0.921 53 E CB 0.605 30.375 29.700 0.117 0.000 0.950 53 E HN 0.300 nan 8.360 nan 0.000 0.438 54 I N 3.539 124.134 120.570 0.040 0.000 2.433 54 I HA 0.333 4.489 4.170 -0.023 0.000 0.292 54 I C 0.018 176.174 176.117 0.066 0.000 1.001 54 I CA -0.501 60.813 61.300 0.023 0.000 1.119 54 I CB 1.070 39.059 38.000 -0.019 0.000 1.289 54 I HN 0.402 nan 8.210 nan 0.000 0.438 55 I N 4.729 125.316 120.570 0.029 0.000 2.354 55 I HA 0.444 4.600 4.170 -0.023 0.000 0.292 55 I C 0.443 176.514 176.117 -0.078 0.000 0.989 55 I CA -0.624 60.688 61.300 0.019 0.000 1.188 55 I CB 1.862 39.834 38.000 -0.047 0.000 1.342 55 I HN 0.654 nan 8.210 nan 0.000 0.457 56 A N 4.672 127.407 122.820 -0.141 0.000 2.316 56 A HA 0.210 4.516 4.320 -0.023 0.000 0.311 56 A C -0.166 177.259 177.584 -0.266 0.000 1.339 56 A CA -0.384 51.500 52.037 -0.255 0.000 0.960 56 A CB -0.016 18.763 19.000 -0.369 0.000 1.152 56 A HN 0.670 nan 8.150 nan 0.000 0.547 57 D N 3.479 123.737 120.400 -0.236 0.000 2.508 57 D HA 0.246 4.873 4.640 -0.023 0.000 0.224 57 D C 0.666 176.796 176.300 -0.284 0.000 1.171 57 D CA 0.063 53.947 54.000 -0.193 0.000 1.006 57 D CB 0.040 40.776 40.800 -0.107 0.000 1.073 57 D HN 0.527 nan 8.370 nan 0.000 0.513 58 L N 1.704 122.722 121.223 -0.341 0.000 2.515 58 L HA 0.159 4.485 4.340 -0.023 0.000 0.223 58 L C 1.018 177.887 176.870 -0.002 0.000 1.079 58 L CA -0.211 54.389 54.840 -0.400 0.000 0.857 58 L CB -0.156 41.593 42.059 -0.517 0.000 1.050 58 L HN 0.193 nan 8.230 nan 0.000 0.476 59 K N 1.814 122.166 120.400 -0.080 0.000 3.278 59 K HA -0.165 4.141 4.320 -0.023 0.000 0.270 59 K C -0.325 176.313 176.600 0.063 0.000 0.955 59 K CA 0.215 56.435 56.287 -0.111 0.000 0.723 59 K CB -1.750 30.683 32.500 -0.111 0.000 1.382 59 K HN 0.298 nan 8.250 nan 0.000 0.461 60 L N 0.281 121.520 121.223 0.027 0.000 2.525 60 L HA 0.032 4.358 4.340 -0.023 0.000 0.278 60 L C 1.075 177.954 176.870 0.016 0.000 1.218 60 L CA 0.616 55.495 54.840 0.065 0.000 0.878 60 L CB 0.458 42.529 42.059 0.021 0.000 1.127 60 L HN 0.511 nan 8.230 nan 0.000 0.492 61 A N 2.278 125.099 122.820 0.001 0.000 2.958 61 A HA 0.263 4.569 4.320 -0.023 0.000 0.214 61 A C -0.468 177.063 177.584 -0.087 0.000 0.902 61 A CA -0.504 51.442 52.037 -0.152 0.000 1.136 61 A CB 0.020 18.892 19.000 -0.213 0.000 1.250 61 A HN 0.680 nan 8.150 nan 0.000 0.497 62 D N 0.201 120.575 120.400 -0.042 0.000 2.592 62 D HA 0.524 5.150 4.640 -0.023 0.000 0.259 62 D C 0.624 176.913 176.300 -0.019 0.000 1.144 62 D CA -0.371 53.618 54.000 -0.018 0.000 1.080 62 D CB 1.478 42.280 40.800 0.003 0.000 1.225 62 D HN 0.471 nan 8.370 nan 0.000 0.619 63 I N -1.850 118.717 120.570 -0.006 0.000 2.993 63 I HA 0.153 4.309 4.170 -0.023 0.000 0.286 63 I C -1.764 174.354 176.117 0.001 0.000 1.215 63 I CA -1.247 60.052 61.300 -0.001 0.000 1.393 63 I CB 0.059 38.062 38.000 0.003 0.000 1.371 63 I HN 0.130 nan 8.210 nan 0.000 0.602 64 P HA -0.201 nan 4.420 nan 0.000 0.216 64 P C 1.205 178.514 177.300 0.015 0.000 1.157 64 P CA 1.977 65.082 63.100 0.010 0.000 0.880 64 P CB -0.032 31.675 31.700 0.012 0.000 0.791 65 N N -1.831 116.877 118.700 0.014 0.000 2.188 65 N HA -0.109 4.617 4.740 -0.023 0.000 0.184 65 N C 1.474 176.995 175.510 0.019 0.000 1.018 65 N CA 1.638 54.698 53.050 0.016 0.000 0.858 65 N CB -0.672 37.823 38.487 0.013 0.000 0.989 65 N HN -0.004 nan 8.380 nan 0.000 0.426 66 T N -0.084 114.480 114.554 0.016 0.000 2.812 66 T HA -0.017 4.319 4.350 -0.023 0.000 0.264 66 T C 1.514 176.232 174.700 0.030 0.000 1.042 66 T CA 0.856 62.967 62.100 0.019 0.000 1.140 66 T CB -0.338 68.536 68.868 0.011 0.000 0.870 66 T HN 0.258 nan 8.240 nan 0.000 0.445 67 N N 1.011 119.726 118.700 0.026 0.000 2.104 67 N HA -0.054 4.673 4.740 -0.023 0.000 0.190 67 N C 1.876 177.409 175.510 0.039 0.000 1.024 67 N CA 0.951 54.019 53.050 0.030 0.000 0.853 67 N CB -0.245 38.252 38.487 0.017 0.000 1.008 67 N HN 0.324 nan 8.380 nan 0.000 0.424 68 R N 0.483 121.007 120.500 0.041 0.000 2.073 68 R HA -0.007 4.319 4.340 -0.023 0.000 0.234 68 R C 2.055 178.387 176.300 0.053 0.000 1.134 68 R CA 0.911 57.043 56.100 0.053 0.000 0.952 68 R CB -0.285 30.040 30.300 0.042 0.000 0.850 68 R HN 0.196 nan 8.270 nan 0.000 0.433 69 L N 0.411 121.659 121.223 0.042 0.000 2.046 69 L HA -0.207 4.120 4.340 -0.023 0.000 0.208 69 L C 2.441 179.339 176.870 0.046 0.000 1.077 69 L CA 1.329 56.193 54.840 0.040 0.000 0.747 69 L CB -0.355 41.723 42.059 0.032 0.000 0.896 69 L HN 0.262 nan 8.230 nan 0.000 0.432 70 I N -0.301 120.300 120.570 0.051 0.000 2.202 70 I HA -0.263 3.894 4.170 -0.023 0.000 0.242 70 I C 2.812 178.924 176.117 -0.009 0.000 1.091 70 I CA 1.132 62.468 61.300 0.060 0.000 1.368 70 I CB -0.490 37.578 38.000 0.114 0.000 1.058 70 I HN 0.187 nan 8.210 nan 0.000 0.410 71 A N 0.857 123.668 122.820 -0.014 0.000 1.902 71 A HA -0.269 4.037 4.320 -0.023 0.000 0.217 71 A C 2.358 179.993 177.584 0.085 0.000 1.181 71 A CA 2.042 54.041 52.037 -0.064 0.000 0.623 71 A CB -0.628 18.435 19.000 0.105 0.000 0.818 71 A HN 0.318 nan 8.150 nan 0.000 0.443 72 R N -0.083 120.491 120.500 0.122 0.000 2.083 72 R HA -0.191 4.135 4.340 -0.023 0.000 0.237 72 R C 2.138 178.490 176.300 0.086 0.000 1.137 72 R CA 2.220 58.397 56.100 0.128 0.000 0.951 72 R CB -0.282 30.063 30.300 0.076 0.000 0.851 72 R HN 0.398 nan 8.270 nan 0.000 0.434 73 K N -0.582 119.843 120.400 0.041 0.000 2.057 73 K HA -0.030 4.276 4.320 -0.023 0.000 0.206 73 K C 1.754 178.347 176.600 -0.012 0.000 1.050 73 K CA 1.630 57.930 56.287 0.021 0.000 0.935 73 K CB -0.186 32.330 32.500 0.026 0.000 0.715 73 K HN 0.104 nan 8.250 nan 0.000 0.439 74 V N 0.343 120.208 119.914 -0.082 0.000 2.323 74 V HA -0.145 3.961 4.120 -0.023 0.000 0.244 74 V C 1.950 177.954 176.094 -0.149 0.000 1.041 74 V CA 1.565 63.755 62.300 -0.183 0.000 1.025 74 V CB -0.571 31.044 31.823 -0.347 0.000 0.656 74 V HN 0.163 nan 8.190 nan 0.000 0.451 75 F N 1.611 121.517 119.950 -0.074 0.000 2.171 75 F HA -0.027 4.484 4.527 -0.026 0.000 0.300 75 F C 2.441 178.198 175.800 -0.071 0.000 1.090 75 F CA 1.372 59.320 58.000 -0.086 0.000 1.293 75 F CB -1.409 37.540 39.000 -0.085 0.000 1.013 75 F HN 0.202 nan 8.300 nan 0.000 0.486 76 G N -0.658 108.224 108.800 0.136 0.000 2.462 76 G HA2 -0.151 3.795 3.960 -0.023 0.000 0.220 76 G HA3 -0.151 3.795 3.960 -0.023 0.000 0.220 76 G C 1.737 176.653 174.900 0.027 0.000 1.121 76 G CA 0.729 45.866 45.100 0.062 0.000 0.758 76 G HN 0.452 nan 8.290 nan 0.000 0.559 77 A N -0.676 122.151 122.820 0.011 0.000 2.238 77 A HA 0.490 4.796 4.320 -0.023 0.000 0.208 77 A C 1.890 179.466 177.584 -0.012 0.000 1.177 77 A CA 1.327 53.359 52.037 -0.009 0.000 0.804 77 A CB -0.247 18.737 19.000 -0.027 0.000 0.823 77 A HN 1.522 nan 8.150 nan 0.000 0.482 78 G N -2.356 106.445 108.800 0.002 0.000 2.205 78 G HA2 0.186 4.132 3.960 -0.023 0.000 0.180 78 G HA3 0.186 4.132 3.960 -0.023 0.000 0.180 78 G C 0.404 175.299 174.900 -0.008 0.000 1.004 78 G CA -0.011 45.085 45.100 -0.006 0.000 0.670 78 G HN 1.441 nan 8.290 nan 0.000 0.496 79 A N 0.410 123.226 122.820 -0.007 0.000 2.498 79 A HA 0.522 4.829 4.320 -0.023 0.000 0.239 79 A C 1.080 178.697 177.584 0.055 0.000 1.068 79 A CA 0.975 52.998 52.037 -0.024 0.000 0.766 79 A CB 0.281 19.185 19.000 -0.161 0.000 1.003 79 A HN 0.219 nan 8.150 nan 0.000 0.497 80 D N -0.314 120.044 120.400 -0.070 0.000 2.301 80 D HA 0.124 4.750 4.640 -0.023 0.000 0.206 80 D C -0.687 175.226 176.300 -0.645 0.000 0.979 80 D CA 1.437 55.221 54.000 -0.361 0.000 0.874 80 D CB 0.212 40.730 40.800 -0.470 0.000 0.968 80 D HN 0.625 nan 8.370 nan 0.000 0.510 81 Y N -0.523 119.803 120.300 0.043 0.000 2.534 81 Y HA 0.433 4.971 4.550 -0.020 0.000 0.345 81 Y C -0.387 175.475 175.900 -0.062 0.000 1.031 81 Y CA -1.062 57.066 58.100 0.047 0.000 1.022 81 Y CB 2.038 40.424 38.460 -0.123 0.000 1.292 81 Y HN -0.427 nan 8.280 nan 0.000 0.459 82 V N 3.846 123.813 119.914 0.089 0.000 2.588 82 V HA 0.441 4.548 4.120 -0.023 0.000 0.304 82 V C -0.347 175.721 176.094 -0.044 0.000 1.042 82 V CA -0.880 61.328 62.300 -0.153 0.000 0.877 82 V CB 1.971 33.542 31.823 -0.421 0.000 0.996 82 V HN 0.602 nan 8.190 nan 0.000 0.425 83 I N 5.530 126.041 120.570 -0.098 0.000 2.371 83 I HA 0.470 4.626 4.170 -0.023 0.000 0.290 83 I C -0.120 175.927 176.117 -0.115 0.000 1.028 83 I CA -0.312 60.937 61.300 -0.085 0.000 1.345 83 I CB 1.467 39.404 38.000 -0.105 0.000 1.407 83 I HN 0.531 nan 8.210 nan 0.000 0.501 84 V N 3.283 123.136 119.914 -0.101 0.000 2.914 84 V HA 0.517 4.623 4.120 -0.023 0.000 0.314 84 V C -0.215 175.777 176.094 -0.171 0.000 1.084 84 V CA -0.834 61.399 62.300 -0.113 0.000 0.963 84 V CB 1.802 33.593 31.823 -0.053 0.000 1.025 84 V HN 0.539 nan 8.190 nan 0.000 0.432 85 H N 1.940 120.900 119.070 -0.183 0.000 2.615 85 H HA 0.368 4.910 4.556 -0.024 0.000 0.363 85 H C 0.909 176.026 175.328 -0.352 0.000 1.148 85 H CA 0.671 56.545 56.048 -0.290 0.000 1.401 85 H CB 2.083 31.509 29.762 -0.560 0.000 1.461 85 H HN 0.915 nan 8.280 nan 0.000 0.588 86 T N 3.023 117.426 114.554 -0.252 0.000 3.044 86 T HA -0.094 4.242 4.350 -0.023 0.000 0.255 86 T C 1.822 176.300 174.700 -0.371 0.000 1.073 86 T CA 0.429 62.315 62.100 -0.357 0.000 1.125 86 T CB -0.073 68.453 68.868 -0.571 0.000 0.908 86 T HN 0.585 nan 8.240 nan 0.000 0.480 87 F N 1.629 121.295 119.950 -0.472 0.000 2.333 87 F HA 0.044 4.555 4.527 -0.027 0.000 0.300 87 F C 1.644 177.432 175.800 -0.019 0.000 1.083 87 F CA 0.162 58.059 58.000 -0.172 0.000 1.395 87 F CB -1.273 37.697 39.000 -0.049 0.000 1.056 87 F HN -0.062 nan 8.300 nan 0.000 0.529 88 V N 0.995 120.719 119.914 -0.317 0.000 3.380 88 V HA 0.342 4.448 4.120 -0.023 0.000 0.268 88 V C 1.176 177.258 176.094 -0.019 0.000 1.168 88 V CA 0.676 62.892 62.300 -0.141 0.000 1.156 88 V CB -1.253 30.380 31.823 -0.317 0.000 0.785 88 V HN 0.891 nan 8.190 nan 0.000 0.487 89 G N -0.133 108.666 108.800 -0.001 0.000 2.539 89 G HA2 -0.124 3.822 3.960 -0.023 0.000 0.686 89 G HA3 -0.124 3.822 3.960 -0.023 0.000 0.686 89 G C 0.165 175.075 174.900 0.016 0.000 1.258 89 G CA 0.018 45.140 45.100 0.036 0.000 0.846 89 G HN 0.084 nan 8.290 nan 0.000 0.647 90 R N 0.181 120.703 120.500 0.037 0.000 2.081 90 R HA -0.135 4.191 4.340 -0.023 0.000 0.235 90 R C 2.560 178.873 176.300 0.022 0.000 1.131 90 R CA 2.647 58.767 56.100 0.032 0.000 0.960 90 R CB -0.343 29.983 30.300 0.043 0.000 0.856 90 R HN 0.724 nan 8.270 nan 0.000 0.436 91 D N -0.434 119.979 120.400 0.021 0.000 2.149 91 D HA -0.128 4.498 4.640 -0.023 0.000 0.198 91 D C 1.620 177.926 176.300 0.011 0.000 0.990 91 D CA 1.595 55.606 54.000 0.017 0.000 0.839 91 D CB -0.544 40.266 40.800 0.018 0.000 0.948 91 D HN 0.082 nan 8.370 nan 0.000 0.460 92 S N -0.419 115.281 115.700 0.000 0.000 2.402 92 S HA -0.049 4.407 4.470 -0.023 0.000 0.229 92 S C 2.201 176.797 174.600 -0.007 0.000 1.021 92 S CA 0.704 58.898 58.200 -0.011 0.000 0.974 92 S CB -0.160 63.017 63.200 -0.038 0.000 0.800 92 S HN 0.203 nan 8.310 nan 0.000 0.484 93 V N 2.074 121.983 119.914 -0.008 0.000 2.307 93 V HA -0.126 3.980 4.120 -0.023 0.000 0.245 93 V C 2.345 178.456 176.094 0.028 0.000 1.045 93 V CA 1.298 63.601 62.300 0.004 0.000 1.024 93 V CB -0.508 31.316 31.823 0.002 0.000 0.651 93 V HN 0.452 nan 8.190 nan 0.000 0.449 94 M N 0.029 119.645 119.600 0.027 0.000 2.213 94 M HA -0.087 4.379 4.480 -0.023 0.000 0.263 94 M C 2.373 178.694 176.300 0.035 0.000 1.062 94 M CA 1.906 57.225 55.300 0.031 0.000 1.105 94 M CB -1.535 31.081 32.600 0.025 0.000 1.385 94 M HN 0.410 nan 8.290 nan 0.000 0.417 95 A N -0.198 122.642 122.820 0.033 0.000 1.978 95 A HA -0.064 4.243 4.320 -0.023 0.000 0.220 95 A C 2.424 180.046 177.584 0.065 0.000 1.170 95 A CA 1.684 53.744 52.037 0.039 0.000 0.636 95 A CB -0.703 18.315 19.000 0.031 0.000 0.810 95 A HN 0.324 nan 8.150 nan 0.000 0.448 96 V N -0.413 119.550 119.914 0.081 0.000 2.500 96 V HA -0.123 3.983 4.120 -0.023 0.000 0.243 96 V C 2.381 178.580 176.094 0.176 0.000 1.039 96 V CA 1.887 64.280 62.300 0.155 0.000 1.053 96 V CB -0.557 31.340 31.823 0.124 0.000 0.695 96 V HN 0.626 nan 8.190 nan 0.000 0.463 97 K N 0.422 120.884 120.400 0.103 0.000 2.152 97 K HA -0.229 4.077 4.320 -0.023 0.000 0.206 97 K C 1.981 178.578 176.600 -0.005 0.000 1.048 97 K CA 1.673 57.997 56.287 0.062 0.000 0.933 97 K CB -0.083 32.449 32.500 0.054 0.000 0.721 97 K HN 0.555 nan 8.250 nan 0.000 0.447 98 E N 0.085 120.288 120.200 0.004 0.000 2.265 98 E HA -0.145 4.191 4.350 -0.023 0.000 0.196 98 E C 1.529 178.082 176.600 -0.079 0.000 0.996 98 E CA 0.816 57.200 56.400 -0.027 0.000 0.832 98 E CB 0.113 29.811 29.700 -0.004 0.000 0.756 98 E HN 0.365 nan 8.360 nan 0.000 0.491 99 L N -1.070 120.095 121.223 -0.097 0.000 2.556 99 L HA 0.299 4.625 4.340 -0.023 0.000 0.226 99 L C 1.010 177.444 176.870 -0.728 0.000 1.089 99 L CA 0.006 54.716 54.840 -0.217 0.000 0.864 99 L CB 0.631 42.704 42.059 0.023 0.000 1.067 99 L HN 0.047 nan 8.230 nan 0.000 0.477 100 G N -0.443 107.858 108.800 -0.832 0.000 2.349 100 G HA2 0.177 4.123 3.960 -0.023 0.000 0.294 100 G HA3 0.177 4.123 3.960 -0.023 0.000 0.294 100 G C -1.558 173.054 174.900 -0.480 0.000 1.380 100 G CA -0.769 43.581 45.100 -1.250 0.000 0.811 100 G HN -0.078 nan 8.290 nan 0.000 0.519 101 E N -0.371 119.644 120.200 -0.309 0.000 2.373 101 E HA 0.439 4.775 4.350 -0.023 0.000 0.267 101 E C 0.078 176.840 176.600 0.270 0.000 1.032 101 E CA 0.041 56.446 56.400 0.009 0.000 0.889 101 E CB 1.415 31.058 29.700 -0.096 0.000 0.984 101 E HN 0.554 nan 8.360 nan 0.000 0.425 102 I N -0.967 119.776 120.570 0.287 0.000 2.846 102 I HA 0.595 4.751 4.170 -0.023 0.000 0.307 102 I C -0.726 175.551 176.117 0.268 0.000 1.053 102 I CA -1.140 60.319 61.300 0.266 0.000 1.050 102 I CB 1.613 39.721 38.000 0.180 0.000 1.239 102 I HN 0.343 nan 8.210 nan 0.000 0.439 103 I N 3.869 124.544 120.570 0.175 0.000 2.466 103 I HA 0.435 4.591 4.170 -0.023 0.000 0.289 103 I C -0.542 175.603 176.117 0.047 0.000 1.026 103 I CA -0.520 60.856 61.300 0.128 0.000 1.078 103 I CB 2.080 40.136 38.000 0.092 0.000 1.249 103 I HN 0.513 nan 8.210 nan 0.000 0.429 104 M N 5.526 125.148 119.600 0.036 0.000 2.363 104 M HA 0.450 4.916 4.480 -0.023 0.000 0.343 104 M C -0.708 175.581 176.300 -0.017 0.000 1.165 104 M CA -0.926 54.371 55.300 -0.006 0.000 1.046 104 M CB 2.169 34.775 32.600 0.010 0.000 1.648 104 M HN 0.179 nan 8.290 nan 0.000 0.452 105 V N 3.625 123.498 119.914 -0.068 0.000 2.385 105 V HA 0.137 4.243 4.120 -0.023 0.000 0.269 105 V C 0.715 176.829 176.094 0.033 0.000 1.043 105 V CA -0.233 62.048 62.300 -0.032 0.000 0.906 105 V CB 1.069 32.801 31.823 -0.151 0.000 0.995 105 V HN 0.866 nan 8.190 nan 0.000 0.467 106 V N 1.497 121.489 119.914 0.131 0.000 3.604 106 V HA 0.504 4.610 4.120 -0.023 0.000 0.277 106 V C 0.326 176.643 176.094 0.371 0.000 1.399 106 V CA 0.373 62.839 62.300 0.276 0.000 1.034 106 V CB 0.241 32.221 31.823 0.262 0.000 0.824 106 V HN 0.810 nan 8.190 nan 0.000 0.439 107 E N -0.036 120.316 120.200 0.253 0.000 2.375 107 E HA 0.652 4.988 4.350 -0.023 0.000 0.280 107 E C -1.556 175.152 176.600 0.181 0.000 0.972 107 E CA -0.721 55.807 56.400 0.212 0.000 0.782 107 E CB 2.339 32.127 29.700 0.147 0.000 1.229 107 E HN 0.325 nan 8.360 nan 0.000 0.439 108 M N 0.979 120.674 119.600 0.159 0.000 2.755 108 M HA 0.345 4.811 4.480 -0.023 0.000 0.298 108 M C 0.249 176.602 176.300 0.088 0.000 1.251 108 M CA -0.653 54.752 55.300 0.176 0.000 0.817 108 M CB 2.203 34.991 32.600 0.313 0.000 1.760 108 M HN 0.602 nan 8.290 nan 0.000 0.473 109 S N -2.073 113.715 115.700 0.146 0.000 2.666 109 S HA 0.160 4.616 4.470 -0.023 0.000 0.239 109 S C 0.179 174.825 174.600 0.076 0.000 1.031 109 S CA -0.627 57.617 58.200 0.074 0.000 1.015 109 S CB -0.350 62.899 63.200 0.082 0.000 0.981 109 S HN 0.772 nan 8.310 nan 0.000 0.547 110 H N 0.900 120.001 119.070 0.052 0.000 2.607 110 H HA 0.421 4.963 4.556 -0.024 0.000 0.367 110 H C -2.339 173.008 175.328 0.031 0.000 1.181 110 H CA -1.577 54.498 56.048 0.044 0.000 1.402 110 H CB -0.304 29.492 29.762 0.056 0.000 1.474 110 H HN -0.114 nan 8.280 nan 0.000 0.596 111 P HA -0.131 nan 4.420 nan 0.000 0.216 111 P C 1.770 178.996 177.300 -0.123 0.000 1.153 111 P CA 2.300 65.371 63.100 -0.049 0.000 0.858 111 P CB -0.395 31.314 31.700 0.014 0.000 0.789 112 G N -0.136 108.632 108.800 -0.052 0.000 2.479 112 G HA2 -0.232 3.714 3.960 -0.023 0.000 0.220 112 G HA3 -0.232 3.714 3.960 -0.023 0.000 0.220 112 G C 1.573 176.339 174.900 -0.223 0.000 1.115 112 G CA 0.751 45.830 45.100 -0.034 0.000 0.757 112 G HN 0.361 nan 8.290 nan 0.000 0.560 113 A N 0.433 122.870 122.820 -0.638 0.000 2.070 113 A HA 0.158 4.464 4.320 -0.023 0.000 0.220 113 A C 2.261 179.733 177.584 -0.186 0.000 1.159 113 A CA 0.788 52.585 52.037 -0.399 0.000 0.656 113 A CB -0.232 18.490 19.000 -0.462 0.000 0.800 113 A HN 0.391 nan 8.150 nan 0.000 0.453 114 L N -0.869 120.237 121.223 -0.196 0.000 2.376 114 L HA -0.127 4.199 4.340 -0.023 0.000 0.219 114 L C 2.293 179.034 176.870 -0.214 0.000 1.133 114 L CA 0.858 55.601 54.840 -0.162 0.000 0.816 114 L CB -0.461 41.512 42.059 -0.142 0.000 0.933 114 L HN 0.479 nan 8.230 nan 0.000 0.449 115 E N -0.091 119.940 120.200 -0.281 0.000 2.028 115 E HA -0.125 4.211 4.350 -0.023 0.000 0.191 115 E C 1.435 177.539 176.600 -0.827 0.000 0.988 115 E CA 1.480 57.526 56.400 -0.589 0.000 0.799 115 E CB 0.086 29.404 29.700 -0.636 0.000 0.755 115 E HN 0.454 nan 8.360 nan 0.000 0.447 116 F N -1.486 118.427 119.950 -0.063 0.000 2.671 116 F HA 0.242 4.753 4.527 -0.026 0.000 0.303 116 F C 1.818 177.597 175.800 -0.035 0.000 0.935 116 F CA -0.339 57.621 58.000 -0.066 0.000 1.136 116 F CB 0.227 39.167 39.000 -0.100 0.000 0.929 116 F HN -0.137 nan 8.300 nan 0.000 0.659 117 I N 0.870 121.551 120.570 0.185 0.000 2.133 117 I HA -0.253 3.903 4.170 -0.023 0.000 0.238 117 I C 1.817 178.033 176.117 0.165 0.000 1.074 117 I CA 1.369 62.826 61.300 0.262 0.000 1.342 117 I CB -0.429 37.738 38.000 0.277 0.000 1.053 117 I HN 0.122 nan 8.210 nan 0.000 0.404 118 N N 0.709 119.447 118.700 0.064 0.000 2.223 118 N HA -0.116 4.610 4.740 -0.023 0.000 0.185 118 N C -0.898 174.587 175.510 -0.041 0.000 1.016 118 N CA 1.242 54.301 53.050 0.015 0.000 0.863 118 N CB -1.541 36.928 38.487 -0.031 0.000 0.983 118 N HN 0.262 nan 8.380 nan 0.000 0.429 119 P HA -0.008 nan 4.420 nan 0.000 0.225 119 P C 0.855 178.076 177.300 -0.132 0.000 1.148 119 P CA 0.839 63.888 63.100 -0.085 0.000 0.779 119 P CB 0.140 31.794 31.700 -0.077 0.000 0.780 120 L N -2.487 118.597 121.223 -0.231 0.000 2.640 120 L HA 0.102 4.428 4.340 -0.023 0.000 0.230 120 L C 1.793 178.309 176.870 -0.589 0.000 1.123 120 L CA 0.271 54.794 54.840 -0.529 0.000 0.900 120 L CB -0.648 40.837 42.059 -0.957 0.000 1.146 120 L HN -0.077 nan 8.230 nan 0.000 0.484 121 T N -0.298 114.148 114.554 -0.181 0.000 2.665 121 T HA -0.212 4.124 4.350 -0.023 0.000 0.268 121 T C 1.314 176.064 174.700 0.084 0.000 1.035 121 T CA 1.833 63.970 62.100 0.061 0.000 1.151 121 T CB -0.111 68.829 68.868 0.119 0.000 0.862 121 T HN 0.317 nan 8.240 nan 0.000 0.438 122 D N 0.318 120.750 120.400 0.052 0.000 2.123 122 D HA -0.068 4.558 4.640 -0.023 0.000 0.196 122 D C 2.344 178.671 176.300 0.045 0.000 0.992 122 D CA 0.909 54.960 54.000 0.085 0.000 0.833 122 D CB -0.258 40.588 40.800 0.076 0.000 0.954 122 D HN 0.110 nan 8.370 nan 0.000 0.455 123 R N -0.018 120.456 120.500 -0.043 0.000 2.092 123 R HA -0.059 4.267 4.340 -0.023 0.000 0.231 123 R C 1.957 178.336 176.300 0.132 0.000 1.119 123 R CA 0.895 56.985 56.100 -0.017 0.000 0.970 123 R CB -0.810 29.424 30.300 -0.112 0.000 0.864 123 R HN 0.093 nan 8.270 nan 0.000 0.440 124 F N 0.211 120.219 119.950 0.097 0.000 2.171 124 F HA -0.022 4.484 4.527 -0.036 0.000 0.300 124 F C 2.084 177.937 175.800 0.088 0.000 1.090 124 F CA 0.505 58.567 58.000 0.105 0.000 1.293 124 F CB -0.628 38.452 39.000 0.132 0.000 1.013 124 F HN -0.010 nan 8.300 nan 0.000 0.486 125 I N -0.268 120.464 120.570 0.270 0.000 2.226 125 I HA -0.220 3.936 4.170 -0.023 0.000 0.245 125 I C 2.289 178.481 176.117 0.125 0.000 1.100 125 I CA 1.079 62.481 61.300 0.169 0.000 1.374 125 I CB -0.327 37.752 38.000 0.132 0.000 1.057 125 I HN 0.004 nan 8.210 nan 0.000 0.413 126 E N 0.421 120.691 120.200 0.116 0.000 2.153 126 E HA -0.136 4.200 4.350 -0.023 0.000 0.194 126 E C 2.403 179.062 176.600 0.097 0.000 0.988 126 E CA 0.998 57.450 56.400 0.086 0.000 0.811 126 E CB -0.337 29.404 29.700 0.068 0.000 0.746 126 E HN 0.333 nan 8.360 nan 0.000 0.466 127 V N 1.430 121.428 119.914 0.139 0.000 2.358 127 V HA -0.198 3.908 4.120 -0.023 0.000 0.246 127 V C 2.418 178.571 176.094 0.098 0.000 1.047 127 V CA 1.631 64.007 62.300 0.127 0.000 1.035 127 V CB -0.816 31.111 31.823 0.174 0.000 0.658 127 V HN 0.231 nan 8.190 nan 0.000 0.452 128 A N 0.521 123.405 122.820 0.105 0.000 1.933 128 A HA -0.232 4.074 4.320 -0.023 0.000 0.218 128 A C 2.051 179.671 177.584 0.060 0.000 1.175 128 A CA 1.997 54.080 52.037 0.077 0.000 0.628 128 A CB -0.673 18.376 19.000 0.081 0.000 0.814 128 A HN 0.584 nan 8.150 nan 0.000 0.444 129 N N -0.151 118.584 118.700 0.058 0.000 2.149 129 N HA -0.153 4.574 4.740 -0.023 0.000 0.188 129 N C 1.711 177.244 175.510 0.038 0.000 1.019 129 N CA 1.390 54.464 53.050 0.040 0.000 0.857 129 N CB -0.303 38.205 38.487 0.035 0.000 0.997 129 N HN 0.647 nan 8.380 nan 0.000 0.426 130 E N 0.971 121.198 120.200 0.045 0.000 2.112 130 E HA 0.002 4.338 4.350 -0.023 0.000 0.190 130 E C 1.977 178.601 176.600 0.040 0.000 0.979 130 E CA 0.354 56.778 56.400 0.040 0.000 0.814 130 E CB 0.041 29.767 29.700 0.044 0.000 0.762 130 E HN 0.334 nan 8.360 nan 0.000 0.460 131 I N 0.754 121.352 120.570 0.046 0.000 2.439 131 I HA -0.135 4.021 4.170 -0.023 0.000 0.251 131 I C 0.175 176.320 176.117 0.046 0.000 1.139 131 I CA 0.685 62.012 61.300 0.045 0.000 1.438 131 I CB -0.091 37.939 38.000 0.049 0.000 1.085 131 I HN 0.073 nan 8.210 nan 0.000 0.427 132 E N 0.551 120.778 120.200 0.046 0.000 2.257 132 E HA -0.152 4.184 4.350 -0.023 0.000 0.217 132 E C -2.128 174.512 176.600 0.066 0.000 1.248 132 E CA -0.347 56.080 56.400 0.045 0.000 0.691 132 E CB -1.373 28.350 29.700 0.039 0.000 1.185 132 E HN 0.390 nan 8.360 nan 0.000 0.377 133 P HA -0.037 nan 4.420 nan 0.000 0.275 133 P C 0.531 177.922 177.300 0.152 0.000 1.266 133 P CA -0.311 62.864 63.100 0.124 0.000 0.793 133 P CB 0.442 32.209 31.700 0.110 0.000 1.074 134 F N 0.479 120.487 119.950 0.097 0.000 2.134 134 F HA 0.071 4.600 4.527 0.003 0.000 0.299 134 F C 0.928 176.770 175.800 0.069 0.000 1.097 134 F CA 2.067 60.135 58.000 0.113 0.000 1.264 134 F CB -0.313 38.815 39.000 0.212 0.000 1.001 134 F HN 0.510 nan 8.300 nan 0.000 0.479 135 G N -0.847 107.963 108.800 0.016 0.000 2.600 135 G HA2 0.487 4.433 3.960 -0.023 0.000 0.293 135 G HA3 0.487 4.433 3.960 -0.023 0.000 0.293 135 G C -1.946 172.965 174.900 0.019 0.000 1.408 135 G CA -0.194 44.843 45.100 -0.104 0.000 0.782 135 G HN 0.577 nan 8.290 nan 0.000 0.482 136 V N -2.259 117.660 119.914 0.009 0.000 3.102 136 V HA 0.791 4.897 4.120 -0.023 0.000 0.312 136 V C -0.677 175.442 176.094 0.041 0.000 1.135 136 V CA -1.331 60.991 62.300 0.036 0.000 1.022 136 V CB 1.954 33.807 31.823 0.050 0.000 1.056 136 V HN 0.694 nan 8.190 nan 0.000 0.436 137 I N 2.394 122.992 120.570 0.046 0.000 2.365 137 I HA 0.686 4.843 4.170 -0.023 0.000 0.291 137 I C 0.533 176.693 176.117 0.071 0.000 1.004 137 I CA -0.213 61.118 61.300 0.052 0.000 1.311 137 I CB 1.182 39.207 38.000 0.042 0.000 1.401 137 I HN 1.027 nan 8.210 nan 0.000 0.491 138 A N 8.943 131.805 122.820 0.071 0.000 2.328 138 A HA 0.681 4.987 4.320 -0.023 0.000 0.318 138 A C -2.508 175.119 177.584 0.070 0.000 1.347 138 A CA -1.486 50.598 52.037 0.078 0.000 0.842 138 A CB 0.388 19.433 19.000 0.076 0.000 1.148 138 A HN 0.412 nan 8.150 nan 0.000 0.499 139 P HA 0.100 nan 4.420 nan 0.000 0.261 139 P C 1.047 178.378 177.300 0.050 0.000 1.183 139 P CA 0.642 63.780 63.100 0.064 0.000 0.761 139 P CB 0.949 32.689 31.700 0.067 0.000 0.785 140 G N 1.986 110.814 108.800 0.046 0.000 3.126 140 G HA2 -0.055 3.891 3.960 -0.023 0.000 0.224 140 G HA3 -0.055 3.891 3.960 -0.023 0.000 0.224 140 G C 1.179 176.096 174.900 0.028 0.000 1.142 140 G CA 0.074 45.196 45.100 0.037 0.000 0.759 140 G HN 0.326 nan 8.290 nan 0.000 0.550 141 T N 0.959 115.531 114.554 0.029 0.000 2.653 141 T HA -0.126 4.210 4.350 -0.023 0.000 0.268 141 T C 1.341 176.048 174.700 0.012 0.000 1.035 141 T CA 0.898 63.011 62.100 0.022 0.000 1.154 141 T CB -0.052 68.831 68.868 0.025 0.000 0.862 141 T HN 0.219 nan 8.240 nan 0.000 0.441 142 R N 1.818 122.323 120.500 0.008 0.000 2.287 142 R HA 0.173 4.499 4.340 -0.023 0.000 0.327 142 R C -1.709 174.595 176.300 0.007 0.000 1.109 142 R CA -1.800 54.299 56.100 -0.001 0.000 1.013 142 R CB 0.983 31.272 30.300 -0.018 0.000 1.126 142 R HN 0.278 nan 8.270 nan 0.000 0.503 143 P HA -0.262 nan 4.420 nan 0.000 0.218 143 P C 0.703 178.018 177.300 0.025 0.000 1.146 143 P CA 1.371 64.481 63.100 0.018 0.000 0.820 143 P CB 0.342 32.050 31.700 0.013 0.000 0.778 144 E N 0.027 120.241 120.200 0.022 0.000 2.418 144 E HA -0.140 4.196 4.350 -0.023 0.000 0.197 144 E C 1.658 178.297 176.600 0.065 0.000 1.026 144 E CA 0.550 56.973 56.400 0.038 0.000 0.862 144 E CB -0.527 29.189 29.700 0.028 0.000 0.799 144 E HN 0.173 nan 8.360 nan 0.000 0.518 145 R N 0.699 121.225 120.500 0.043 0.000 2.148 145 R HA 0.124 4.450 4.340 -0.023 0.000 0.223 145 R C 2.401 178.774 176.300 0.121 0.000 1.088 145 R CA 0.472 56.611 56.100 0.065 0.000 0.985 145 R CB -0.609 29.699 30.300 0.013 0.000 0.880 145 R HN 0.334 nan 8.270 nan 0.000 0.451 146 I N -0.024 120.596 120.570 0.083 0.000 2.179 146 I HA -0.195 3.961 4.170 -0.023 0.000 0.242 146 I C 2.431 178.597 176.117 0.080 0.000 1.088 146 I CA 1.740 63.085 61.300 0.074 0.000 1.357 146 I CB -0.666 37.362 38.000 0.047 0.000 1.051 146 I HN 0.214 nan 8.210 nan 0.000 0.409 147 G N -0.509 108.339 108.800 0.079 0.000 2.408 147 G HA2 -0.307 3.639 3.960 -0.023 0.000 0.217 147 G HA3 -0.307 3.639 3.960 -0.023 0.000 0.217 147 G C 1.638 176.590 174.900 0.086 0.000 1.150 147 G CA 0.525 45.664 45.100 0.064 0.000 0.776 147 G HN 0.375 nan 8.290 nan 0.000 0.542 148 Y N 1.155 121.460 120.300 0.008 0.000 2.128 148 Y HA -0.120 4.433 4.550 0.005 0.000 0.284 148 Y C 2.553 178.462 175.900 0.015 0.000 1.154 148 Y CA 1.640 59.746 58.100 0.011 0.000 1.149 148 Y CB -0.099 38.369 38.460 0.013 0.000 0.976 148 Y HN 0.177 nan 8.280 nan 0.000 0.505 149 I N -0.361 120.348 120.570 0.232 0.000 2.252 149 I HA -0.246 3.910 4.170 -0.023 0.000 0.245 149 I C 2.511 178.643 176.117 0.024 0.000 1.102 149 I CA 1.291 62.672 61.300 0.135 0.000 1.385 149 I CB -0.366 37.732 38.000 0.164 0.000 1.064 149 I HN 0.099 nan 8.210 nan 0.000 0.414 150 R N 1.586 122.099 120.500 0.022 0.000 2.083 150 R HA -0.214 4.112 4.340 -0.023 0.000 0.237 150 R C 1.726 178.003 176.300 -0.037 0.000 1.137 150 R CA 1.945 58.041 56.100 -0.007 0.000 0.951 150 R CB -0.660 29.638 30.300 -0.003 0.000 0.851 150 R HN 0.269 nan 8.270 nan 0.000 0.434 151 D N -0.320 120.042 120.400 -0.064 0.000 2.178 151 D HA -0.120 4.506 4.640 -0.023 0.000 0.201 151 D C 1.606 177.841 176.300 -0.108 0.000 0.980 151 D CA 1.241 55.186 54.000 -0.091 0.000 0.842 151 D CB -0.057 40.669 40.800 -0.124 0.000 0.948 151 D HN 0.309 nan 8.370 nan 0.000 0.472 152 R N -0.671 119.748 120.500 -0.136 0.000 2.312 152 R HA 0.174 4.501 4.340 -0.023 0.000 0.205 152 R C 0.193 176.465 176.300 -0.046 0.000 0.904 152 R CA -0.340 55.693 56.100 -0.113 0.000 1.052 152 R CB 0.413 30.609 30.300 -0.174 0.000 1.014 152 R HN 0.031 nan 8.270 nan 0.000 0.503 153 L N 1.616 122.821 121.223 -0.030 0.000 2.312 153 L HA 0.210 4.536 4.340 -0.023 0.000 0.281 153 L C -0.049 176.813 176.870 -0.013 0.000 1.070 153 L CA -0.416 54.420 54.840 -0.007 0.000 0.805 153 L CB 1.051 43.112 42.059 0.002 0.000 1.174 153 L HN -0.179 nan 8.230 nan 0.000 0.434 154 K N 3.718 124.115 120.400 -0.005 0.000 2.524 154 K HA -0.044 4.262 4.320 -0.023 0.000 0.279 154 K C -0.021 176.569 176.600 -0.017 0.000 0.993 154 K CA 0.167 56.449 56.287 -0.008 0.000 1.030 154 K CB 0.327 32.828 32.500 0.001 0.000 0.891 154 K HN 0.755 nan 8.250 nan 0.000 0.488 155 E N 2.307 122.497 120.200 -0.018 0.000 2.414 155 E HA 0.012 4.348 4.350 -0.023 0.000 0.263 155 E C 0.650 177.237 176.600 -0.023 0.000 1.000 155 E CA 1.109 57.495 56.400 -0.022 0.000 0.914 155 E CB 0.310 29.999 29.700 -0.018 0.000 0.948 155 E HN 0.829 nan 8.360 nan 0.000 0.444 156 G N 4.062 112.841 108.800 -0.035 0.000 2.307 156 G HA2 -0.238 3.708 3.960 -0.023 0.000 0.210 156 G HA3 -0.238 3.708 3.960 -0.023 0.000 0.210 156 G C 0.221 175.078 174.900 -0.071 0.000 1.005 156 G CA -0.039 45.039 45.100 -0.036 0.000 0.634 156 G HN 0.542 nan 8.290 nan 0.000 0.496 157 I N 2.512 123.039 120.570 -0.072 0.000 2.395 157 I HA 0.346 4.502 4.170 -0.023 0.000 0.289 157 I C 0.460 176.485 176.117 -0.154 0.000 1.023 157 I CA -0.729 60.504 61.300 -0.112 0.000 1.350 157 I CB 1.134 39.101 38.000 -0.054 0.000 1.409 157 I HN -0.097 nan 8.210 nan 0.000 0.507 158 K N 6.489 126.716 120.400 -0.287 0.000 2.090 158 K HA 0.589 4.895 4.320 -0.023 0.000 0.250 158 K C -0.468 176.064 176.600 -0.113 0.000 1.004 158 K CA -0.491 55.651 56.287 -0.240 0.000 0.919 158 K CB 1.534 33.785 32.500 -0.416 0.000 1.045 158 K HN 0.486 nan 8.250 nan 0.000 0.471 159 I N 2.383 122.938 120.570 -0.026 0.000 2.465 159 I HA 0.227 4.384 4.170 -0.023 0.000 0.291 159 I C -0.879 175.303 176.117 0.108 0.000 1.014 159 I CA -1.051 60.267 61.300 0.028 0.000 1.093 159 I CB 1.284 39.296 38.000 0.020 0.000 1.267 159 I HN 0.144 nan 8.210 nan 0.000 0.431 160 L N 6.301 127.589 121.223 0.108 0.000 2.313 160 L HA 0.688 5.014 4.340 -0.023 0.000 0.283 160 L C -0.013 176.912 176.870 0.093 0.000 1.013 160 L CA -0.186 54.739 54.840 0.140 0.000 0.816 160 L CB 1.750 43.856 42.059 0.078 0.000 1.236 160 L HN 0.634 nan 8.230 nan 0.000 0.419 161 A N 5.627 128.505 122.820 0.095 0.000 2.285 161 A HA 0.901 5.207 4.320 -0.023 0.000 0.310 161 A C -2.651 174.973 177.584 0.066 0.000 1.266 161 A CA -1.323 50.757 52.037 0.071 0.000 0.832 161 A CB 0.741 19.776 19.000 0.059 0.000 1.163 161 A HN 0.387 nan 8.150 nan 0.000 0.499 162 P HA 0.521 nan 4.420 nan 0.000 0.286 162 P C 0.635 177.965 177.300 0.050 0.000 1.292 162 P CA 0.552 63.685 63.100 0.056 0.000 0.842 162 P CB 1.436 33.172 31.700 0.059 0.000 1.207 163 G N -0.193 108.634 108.800 0.044 0.000 2.153 163 G HA2 -0.183 3.763 3.960 -0.023 0.000 0.252 163 G HA3 -0.183 3.763 3.960 -0.023 0.000 0.252 163 G C 0.169 175.086 174.900 0.027 0.000 0.994 163 G CA -0.311 44.811 45.100 0.037 0.000 0.698 163 G HN 0.432 nan 8.290 nan 0.000 0.521 164 I N 1.485 122.070 120.570 0.025 0.000 2.529 164 I HA 0.402 4.558 4.170 -0.023 0.000 0.284 164 I C 1.593 177.716 176.117 0.010 0.000 1.082 164 I CA -0.098 61.213 61.300 0.019 0.000 1.406 164 I CB 0.062 38.074 38.000 0.020 0.000 1.405 164 I HN 0.166 nan 8.210 nan 0.000 0.548 165 G N 3.812 112.617 108.800 0.007 0.000 2.614 165 G HA2 0.267 4.213 3.960 -0.023 0.000 0.239 165 G HA3 0.267 4.213 3.960 -0.023 0.000 0.239 165 G C 0.756 175.654 174.900 -0.003 0.000 1.240 165 G CA 0.079 45.180 45.100 0.001 0.000 0.842 165 G HN 0.860 nan 8.290 nan 0.000 0.584 166 A N 0.687 123.503 122.820 -0.008 0.000 2.238 166 A HA 0.177 4.483 4.320 -0.023 0.000 0.208 166 A C 1.286 178.864 177.584 -0.011 0.000 1.177 166 A CA 0.267 52.297 52.037 -0.012 0.000 0.804 166 A CB -0.165 18.825 19.000 -0.018 0.000 0.823 166 A HN 0.708 nan 8.150 nan 0.000 0.482 167 Q N 0.232 120.027 119.800 -0.008 0.000 2.332 167 Q HA 0.383 4.709 4.340 -0.023 0.000 0.263 167 Q C 0.669 176.664 176.000 -0.008 0.000 0.979 167 Q CA -0.010 55.789 55.803 -0.008 0.000 0.885 167 Q CB 0.688 29.423 28.738 -0.006 0.000 1.218 167 Q HN 0.450 nan 8.270 nan 0.000 0.405 168 G N 0.748 109.542 108.800 -0.009 0.000 2.265 168 G HA2 0.248 4.194 3.960 -0.023 0.000 0.240 168 G HA3 0.248 4.194 3.960 -0.023 0.000 0.240 168 G C 0.983 175.877 174.900 -0.010 0.000 1.270 168 G CA 0.203 45.297 45.100 -0.010 0.000 0.901 168 G HN 0.896 nan 8.290 nan 0.000 0.507 169 G N 1.865 110.658 108.800 -0.012 0.000 2.268 169 G HA2 -0.307 3.639 3.960 -0.023 0.000 0.240 169 G HA3 -0.307 3.639 3.960 -0.023 0.000 0.240 169 G C 1.375 176.269 174.900 -0.010 0.000 1.010 169 G CA 0.881 45.974 45.100 -0.012 0.000 0.618 169 G HN 0.746 nan 8.290 nan 0.000 0.516 170 K N 0.642 121.038 120.400 -0.007 0.000 2.026 170 K HA 0.163 4.469 4.320 -0.023 0.000 0.208 170 K C 3.015 179.614 176.600 -0.002 0.000 1.048 170 K CA 1.612 57.897 56.287 -0.003 0.000 0.929 170 K CB -0.295 32.204 32.500 -0.001 0.000 0.713 170 K HN 0.560 nan 8.250 nan 0.000 0.439 171 A N 1.899 124.717 122.820 -0.003 0.000 1.902 171 A HA -0.214 4.092 4.320 -0.023 0.000 0.217 171 A C 2.072 179.650 177.584 -0.010 0.000 1.181 171 A CA 1.679 53.715 52.037 -0.001 0.000 0.623 171 A CB -0.383 18.619 19.000 0.002 0.000 0.818 171 A HN 0.245 nan 8.150 nan 0.000 0.443 172 K N -0.471 119.919 120.400 -0.017 0.000 2.057 172 K HA -0.203 4.103 4.320 -0.023 0.000 0.207 172 K C 1.290 177.878 176.600 -0.022 0.000 1.049 172 K CA 1.698 57.969 56.287 -0.027 0.000 0.931 172 K CB -0.227 32.256 32.500 -0.030 0.000 0.714 172 K HN 0.376 nan 8.250 nan 0.000 0.440 173 D N 0.473 120.865 120.400 -0.014 0.000 2.117 173 D HA -0.147 4.479 4.640 -0.023 0.000 0.197 173 D C 1.796 178.092 176.300 -0.007 0.000 0.987 173 D CA 1.372 55.366 54.000 -0.010 0.000 0.829 173 D CB -0.208 40.589 40.800 -0.005 0.000 0.961 173 D HN 0.373 nan 8.370 nan 0.000 0.460 174 A N 0.671 123.489 122.820 -0.003 0.000 1.902 174 A HA -0.133 4.173 4.320 -0.023 0.000 0.217 174 A C 2.563 180.143 177.584 -0.007 0.000 1.181 174 A CA 1.198 53.236 52.037 0.003 0.000 0.623 174 A CB -0.739 18.267 19.000 0.011 0.000 0.818 174 A HN 0.141 nan 8.150 nan 0.000 0.443 175 V N -0.002 119.901 119.914 -0.018 0.000 2.295 175 V HA -0.246 3.860 4.120 -0.023 0.000 0.246 175 V C 2.491 178.562 176.094 -0.038 0.000 1.049 175 V CA 2.432 64.710 62.300 -0.037 0.000 1.024 175 V CB -0.634 31.158 31.823 -0.051 0.000 0.648 175 V HN 0.443 nan 8.190 nan 0.000 0.447 176 K N 0.727 121.108 120.400 -0.031 0.000 2.209 176 K HA 0.013 4.319 4.320 -0.023 0.000 0.204 176 K C 1.977 178.565 176.600 -0.021 0.000 1.048 176 K CA 1.271 57.541 56.287 -0.028 0.000 0.940 176 K CB -0.695 31.790 32.500 -0.025 0.000 0.729 176 K HN 0.488 nan 8.250 nan 0.000 0.451 177 A N -0.801 122.011 122.820 -0.013 0.000 2.167 177 A HA 0.275 4.581 4.320 -0.023 0.000 0.214 177 A C 1.434 179.016 177.584 -0.005 0.000 1.151 177 A CA 1.170 53.205 52.037 -0.004 0.000 0.735 177 A CB -0.094 18.910 19.000 0.007 0.000 0.802 177 A HN 0.349 nan 8.150 nan 0.000 0.467 178 G N -2.799 105.992 108.800 -0.015 0.000 2.559 178 G HA2 0.256 4.202 3.960 -0.023 0.000 0.202 178 G HA3 0.256 4.202 3.960 -0.023 0.000 0.202 178 G C 0.251 175.138 174.900 -0.021 0.000 0.992 178 G CA -0.038 45.051 45.100 -0.018 0.000 0.764 178 G HN 1.280 nan 8.290 nan 0.000 0.525 179 A N 0.878 123.687 122.820 -0.017 0.000 2.347 179 A HA 0.580 4.887 4.320 -0.023 0.000 0.287 179 A C 1.006 178.551 177.584 -0.065 0.000 1.199 179 A CA 0.480 52.510 52.037 -0.012 0.000 0.851 179 A CB 0.252 19.260 19.000 0.012 0.000 1.118 179 A HN 0.202 nan 8.150 nan 0.000 0.525 180 D N 0.866 121.208 120.400 -0.097 0.000 2.194 180 D HA -0.008 4.618 4.640 -0.023 0.000 0.204 180 D C -0.538 175.445 176.300 -0.528 0.000 0.964 180 D CA 1.757 55.574 54.000 -0.304 0.000 0.846 180 D CB 0.155 40.755 40.800 -0.334 0.000 0.962 180 D HN 0.686 nan 8.370 nan 0.000 0.490 181 Y N -0.176 120.127 120.300 0.004 0.000 2.477 181 Y HA 0.354 4.885 4.550 -0.031 0.000 0.347 181 Y C -0.034 175.879 175.900 0.021 0.000 0.981 181 Y CA -1.072 57.041 58.100 0.022 0.000 1.033 181 Y CB 1.954 40.431 38.460 0.028 0.000 1.245 181 Y HN -0.269 nan 8.280 nan 0.000 0.455 182 I N 4.389 125.067 120.570 0.181 0.000 2.339 182 I HA 0.325 4.481 4.170 -0.023 0.000 0.290 182 I C -0.242 175.948 176.117 0.122 0.000 0.994 182 I CA -0.904 60.466 61.300 0.116 0.000 1.191 182 I CB 1.123 39.169 38.000 0.077 0.000 1.343 182 I HN 0.560 nan 8.210 nan 0.000 0.458 183 I N 6.723 127.351 120.570 0.095 0.000 2.352 183 I HA 0.285 4.441 4.170 -0.023 0.000 0.290 183 I C -0.176 175.980 176.117 0.065 0.000 1.036 183 I CA -0.411 60.936 61.300 0.078 0.000 1.336 183 I CB 1.196 39.234 38.000 0.063 0.000 1.407 183 I HN 0.166 nan 8.210 nan 0.000 0.497 184 V N 5.955 125.909 119.914 0.066 0.000 2.540 184 V HA 0.607 4.713 4.120 -0.023 0.000 0.302 184 V C 0.560 176.686 176.094 0.052 0.000 1.035 184 V CA -0.304 62.022 62.300 0.043 0.000 0.873 184 V CB 1.472 33.318 31.823 0.038 0.000 0.992 184 V HN 0.951 nan 8.190 nan 0.000 0.428 185 G N 2.903 111.705 108.800 0.003 0.000 2.930 185 G HA2 0.172 4.118 3.960 -0.023 0.000 0.209 185 G HA3 0.172 4.118 3.960 -0.023 0.000 0.209 185 G C 0.980 175.549 174.900 -0.552 0.000 2.018 185 G CA -0.264 44.836 45.100 -0.000 0.000 0.751 185 G HN 0.542 nan 8.290 nan 0.000 0.770 186 R N 0.544 120.530 120.500 -0.857 0.000 2.133 186 R HA -0.117 4.209 4.340 -0.023 0.000 0.247 186 R C 2.762 178.721 176.300 -0.568 0.000 1.151 186 R CA 1.363 56.810 56.100 -1.089 0.000 0.971 186 R CB -0.476 29.529 30.300 -0.492 0.000 0.866 186 R HN 0.349 nan 8.270 nan 0.000 0.447 187 A N 0.647 123.279 122.820 -0.314 0.000 2.024 187 A HA -0.149 4.157 4.320 -0.023 0.000 0.220 187 A C 2.005 179.495 177.584 -0.156 0.000 1.164 187 A CA 1.331 53.261 52.037 -0.178 0.000 0.643 187 A CB -0.269 18.668 19.000 -0.105 0.000 0.806 187 A HN 0.241 nan 8.150 nan 0.000 0.451 188 I N -2.168 118.296 120.570 -0.178 0.000 2.899 188 I HA -0.039 4.117 4.170 -0.023 0.000 0.257 188 I C 2.305 178.390 176.117 -0.052 0.000 1.115 188 I CA 0.733 61.984 61.300 -0.081 0.000 1.451 188 I CB -0.343 37.653 38.000 -0.006 0.000 1.251 188 I HN 0.551 nan 8.210 nan 0.000 0.456 189 Y N 0.331 120.618 120.300 -0.022 0.000 2.509 189 Y HA 0.041 4.576 4.550 -0.024 0.000 0.293 189 Y C 1.359 177.238 175.900 -0.035 0.000 1.133 189 Y CA 0.802 58.882 58.100 -0.034 0.000 1.283 189 Y CB -1.450 36.977 38.460 -0.054 0.000 1.001 189 Y HN 0.138 nan 8.280 nan 0.000 0.555 190 N N 0.391 119.033 118.700 -0.098 0.000 2.230 190 N HA 0.376 5.102 4.740 -0.023 0.000 0.202 190 N C 0.077 175.564 175.510 -0.038 0.000 1.119 190 N CA 0.008 53.047 53.050 -0.020 0.000 0.851 190 N CB 0.270 38.706 38.487 -0.086 0.000 0.990 190 N HN 0.337 nan 8.380 nan 0.000 0.497 191 A N 1.380 124.171 122.820 -0.048 0.000 2.386 191 A HA 0.240 4.547 4.320 -0.023 0.000 0.248 191 A C -1.313 176.263 177.584 -0.014 0.000 1.082 191 A CA -0.997 51.017 52.037 -0.038 0.000 0.789 191 A CB 0.227 19.200 19.000 -0.044 0.000 1.025 191 A HN -0.005 nan 8.150 nan 0.000 0.490 192 P HA -0.103 nan 4.420 nan 0.000 0.216 192 P C 0.237 177.535 177.300 -0.003 0.000 1.153 192 P CA 1.342 64.438 63.100 -0.006 0.000 0.858 192 P CB 0.202 31.897 31.700 -0.009 0.000 0.789 193 N N -1.884 116.811 118.700 -0.009 0.000 2.682 193 N HA 0.162 4.888 4.740 -0.023 0.000 0.252 193 N C -2.232 173.271 175.510 -0.011 0.000 1.081 193 N CA -2.158 50.888 53.050 -0.007 0.000 0.844 193 N CB 0.984 39.465 38.487 -0.011 0.000 1.167 193 N HN -0.193 nan 8.380 nan 0.000 0.523 194 P HA -0.133 nan 4.420 nan 0.000 0.216 194 P C 1.371 178.668 177.300 -0.005 0.000 1.150 194 P CA 1.104 64.207 63.100 0.006 0.000 0.843 194 P CB 0.423 32.143 31.700 0.034 0.000 0.787 195 R N 0.132 120.635 120.500 0.006 0.000 2.073 195 R HA -0.160 4.167 4.340 -0.023 0.000 0.234 195 R C 2.109 178.349 176.300 -0.099 0.000 1.134 195 R CA 1.436 57.541 56.100 0.008 0.000 0.952 195 R CB -0.477 29.856 30.300 0.055 0.000 0.850 195 R HN 0.075 nan 8.270 nan 0.000 0.433 196 E N 0.114 120.266 120.200 -0.081 0.000 2.153 196 E HA -0.159 4.178 4.350 -0.023 0.000 0.194 196 E C 1.825 178.343 176.600 -0.136 0.000 0.988 196 E CA 1.176 57.504 56.400 -0.119 0.000 0.811 196 E CB -0.101 29.561 29.700 -0.064 0.000 0.746 196 E HN 0.479 nan 8.360 nan 0.000 0.466 197 A N 1.423 124.186 122.820 -0.095 0.000 1.898 197 A HA -0.066 4.240 4.320 -0.023 0.000 0.216 197 A C 2.423 179.947 177.584 -0.100 0.000 1.181 197 A CA 1.881 53.870 52.037 -0.081 0.000 0.620 197 A CB -0.517 18.448 19.000 -0.058 0.000 0.819 197 A HN 0.267 nan 8.150 nan 0.000 0.442 198 A N -0.066 122.685 122.820 -0.114 0.000 1.902 198 A HA -0.175 4.132 4.320 -0.023 0.000 0.217 198 A C 2.144 179.573 177.584 -0.258 0.000 1.181 198 A CA 2.031 54.007 52.037 -0.103 0.000 0.623 198 A CB -0.478 18.511 19.000 -0.020 0.000 0.818 198 A HN 0.573 nan 8.150 nan 0.000 0.443 199 K N -0.212 119.809 120.400 -0.631 0.000 2.057 199 K HA -0.095 4.211 4.320 -0.023 0.000 0.207 199 K C 2.125 178.584 176.600 -0.236 0.000 1.049 199 K CA 1.287 57.051 56.287 -0.872 0.000 0.931 199 K CB -0.363 31.529 32.500 -1.014 0.000 0.714 199 K HN 0.341 nan 8.250 nan 0.000 0.440 200 A N 1.435 124.157 122.820 -0.163 0.000 1.883 200 A HA -0.150 4.157 4.320 -0.023 0.000 0.217 200 A C 2.098 179.673 177.584 -0.017 0.000 1.186 200 A CA 1.655 53.652 52.037 -0.065 0.000 0.624 200 A CB -0.579 18.384 19.000 -0.061 0.000 0.822 200 A HN 0.372 nan 8.150 nan 0.000 0.444 201 I N -2.235 118.331 120.570 -0.006 0.000 2.252 201 I HA -0.229 3.927 4.170 -0.023 0.000 0.245 201 I C 2.457 178.623 176.117 0.082 0.000 1.102 201 I CA 1.595 62.912 61.300 0.030 0.000 1.385 201 I CB -0.442 37.578 38.000 0.032 0.000 1.064 201 I HN 0.527 nan 8.210 nan 0.000 0.414 202 Y N 2.175 122.462 120.300 -0.021 0.000 2.128 202 Y HA -0.335 4.201 4.550 -0.023 0.000 0.284 202 Y C 2.179 178.094 175.900 0.025 0.000 1.154 202 Y CA 1.933 60.055 58.100 0.037 0.000 1.149 202 Y CB -0.306 38.222 38.460 0.113 0.000 0.976 202 Y HN 0.198 nan 8.280 nan 0.000 0.505 203 D N -0.078 120.385 120.400 0.105 0.000 2.178 203 D HA -0.175 4.452 4.640 -0.023 0.000 0.202 203 D C 2.075 178.345 176.300 -0.049 0.000 0.974 203 D CA 1.312 55.313 54.000 0.002 0.000 0.841 203 D CB -0.302 40.531 40.800 0.055 0.000 0.953 203 D HN 0.556 nan 8.370 nan 0.000 0.478 204 E N 0.640 120.823 120.200 -0.029 0.000 2.106 204 E HA -0.108 4.229 4.350 -0.023 0.000 0.192 204 E C 2.271 178.839 176.600 -0.054 0.000 0.984 204 E CA 0.397 56.777 56.400 -0.034 0.000 0.806 204 E CB -0.009 29.680 29.700 -0.019 0.000 0.750 204 E HN 0.291 nan 8.360 nan 0.000 0.458 205 I N 0.686 121.214 120.570 -0.070 0.000 2.315 205 I HA -0.182 3.974 4.170 -0.023 0.000 0.248 205 I C 1.512 177.554 176.117 -0.125 0.000 1.117 205 I CA 0.626 61.875 61.300 -0.085 0.000 1.404 205 I CB -0.055 37.899 38.000 -0.077 0.000 1.071 205 I HN -0.056 nan 8.210 nan 0.000 0.419 206 R N 0.000 120.385 120.500 -0.192 0.000 2.786 206 R HA 0.000 4.326 4.340 -0.023 0.000 0.208 206 R CA 0.000 55.983 56.100 -0.194 0.000 0.921 206 R CB 0.000 30.105 30.300 -0.326 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535