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 1vpw_1_A DATA FIRST_RESID 3 DATA SEQUENCE TIKDVAKRAN VSTTTVSHVI NKTRFVAEET RNAVWAAIKE LHYSPSAVAR DATA SEQUENCE SMKVNHTKSI GLLATSSEAA YFAEIIEAVE KNCFQKGYTL ILGNAWNNLE DATA SEQUENCE KQRAYLSMMA QKRVDGLLVM CSEYPEPLLA MLEEYRHIPM VVMDWGEAKA DATA SEQUENCE DFTDAVIDNA FEGGYMAGRY LIERGHREIG VIPGPLERNT GAGRLAGFMK DATA SEQUENCE AMEEAMIKVP ESWIVQGDFE PESGYRAMQQ ILSQPHRPTA VFCGGDIMAM DATA SEQUENCE GALCAADEMG LRVPQDVSLI GYDNVRNARY FTPALTTIHQ PKDSLGETAF DATA SEQUENCE NMLLDRIVNK REEPQSIEVH PRLIERRSVA DGPFRDYR 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.564 174.700 -0.226 0.000 1.109 3 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 3 T CB 0.000 68.934 68.868 0.110 0.000 0.612 4 I N 1.467 121.888 120.570 -0.249 0.000 2.315 4 I HA -0.156 4.013 4.170 -0.002 0.000 0.251 4 I C 2.104 178.058 176.117 -0.270 0.000 1.125 4 I CA 1.659 62.706 61.300 -0.423 0.000 1.392 4 I CB -0.024 37.872 38.000 -0.174 0.000 1.065 4 I HN 0.197 nan 8.210 nan 0.000 0.424 5 K N 0.872 121.178 120.400 -0.156 0.000 2.026 5 K HA -0.205 4.114 4.320 -0.002 0.000 0.208 5 K C 1.626 178.156 176.600 -0.116 0.000 1.048 5 K CA 2.069 58.291 56.287 -0.108 0.000 0.929 5 K CB -0.122 32.338 32.500 -0.067 0.000 0.713 5 K HN 0.457 nan 8.250 nan 0.000 0.439 6 D N -0.016 120.312 120.400 -0.121 0.000 2.219 6 D HA -0.129 4.510 4.640 -0.002 0.000 0.205 6 D C 1.849 178.067 176.300 -0.135 0.000 0.970 6 D CA 1.060 54.999 54.000 -0.101 0.000 0.851 6 D CB -0.234 40.526 40.800 -0.067 0.000 0.943 6 D HN 0.079 nan 8.370 nan 0.000 0.488 7 V N 1.852 121.627 119.914 -0.231 0.000 2.307 7 V HA -0.166 3.953 4.120 -0.002 0.000 0.245 7 V C 2.822 178.808 176.094 -0.179 0.000 1.045 7 V CA 1.577 63.728 62.300 -0.248 0.000 1.024 7 V CB -1.106 30.455 31.823 -0.437 0.000 0.651 7 V HN 0.182 nan 8.190 nan 0.000 0.449 8 A N 0.074 122.789 122.820 -0.175 0.000 1.917 8 A HA -0.294 4.025 4.320 -0.002 0.000 0.219 8 A C 2.341 179.871 177.584 -0.090 0.000 1.182 8 A CA 2.403 54.364 52.037 -0.126 0.000 0.633 8 A CB -0.537 18.399 19.000 -0.107 0.000 0.819 8 A HN 0.552 nan 8.150 nan 0.000 0.448 9 K N -1.147 119.204 120.400 -0.081 0.000 2.002 9 K HA -0.171 4.148 4.320 -0.002 0.000 0.209 9 K C 2.386 178.957 176.600 -0.049 0.000 1.048 9 K CA 1.704 57.956 56.287 -0.057 0.000 0.930 9 K CB -0.178 32.292 32.500 -0.049 0.000 0.714 9 K HN 0.382 nan 8.250 nan 0.000 0.438 10 R N 0.530 120.998 120.500 -0.054 0.000 2.117 10 R HA -0.130 4.208 4.340 -0.002 0.000 0.243 10 R C 1.743 178.020 176.300 -0.038 0.000 1.143 10 R CA 1.714 57.791 56.100 -0.038 0.000 0.968 10 R CB -0.232 30.046 30.300 -0.036 0.000 0.863 10 R HN 0.233 nan 8.270 nan 0.000 0.444 11 A N 0.354 123.140 122.820 -0.056 0.000 2.218 11 A HA 0.044 4.363 4.320 -0.002 0.000 0.209 11 A C -0.180 177.376 177.584 -0.047 0.000 1.168 11 A CA 0.390 52.394 52.037 -0.055 0.000 0.804 11 A CB -0.670 18.280 19.000 -0.083 0.000 0.834 11 A HN 0.705 nan 8.150 nan 0.000 0.482 12 N N -1.540 117.134 118.700 -0.044 0.000 2.667 12 N HA -0.065 4.674 4.740 -0.002 0.000 0.263 12 N C -0.328 175.159 175.510 -0.038 0.000 1.038 12 N CA 0.608 53.636 53.050 -0.036 0.000 0.749 12 N CB -2.320 36.152 38.487 -0.025 0.000 0.892 12 N HN 1.198 nan 8.380 nan 0.000 0.546 13 V N -4.680 115.205 119.914 -0.048 0.000 3.253 13 V HA 0.859 4.977 4.120 -0.002 0.000 0.300 13 V C 0.238 176.302 176.094 -0.050 0.000 1.398 13 V CA -0.677 61.595 62.300 -0.047 0.000 1.067 13 V CB 1.549 33.337 31.823 -0.059 0.000 1.102 13 V HN 0.546 nan 8.190 nan 0.000 0.455 14 S N 0.067 115.743 115.700 -0.040 0.000 2.592 14 S HA 0.304 4.773 4.470 -0.002 0.000 0.271 14 S C 1.328 175.899 174.600 -0.047 0.000 1.326 14 S CA 0.395 58.573 58.200 -0.036 0.000 1.024 14 S CB 1.032 64.221 63.200 -0.017 0.000 0.921 14 S HN 1.959 nan 8.310 nan 0.000 0.527 15 T N 0.273 114.796 114.554 -0.052 0.000 2.759 15 T HA -0.163 4.186 4.350 -0.002 0.000 0.269 15 T C 1.786 176.460 174.700 -0.043 0.000 1.042 15 T CA 1.855 63.914 62.100 -0.068 0.000 1.140 15 T CB -1.736 67.093 68.868 -0.065 0.000 0.864 15 T HN 0.729 nan 8.240 nan 0.000 0.455 16 T N 1.851 116.401 114.554 -0.007 0.000 2.653 16 T HA -0.186 4.163 4.350 -0.002 0.000 0.268 16 T C 2.159 176.931 174.700 0.119 0.000 1.035 16 T CA 2.000 64.132 62.100 0.053 0.000 1.154 16 T CB -1.252 67.667 68.868 0.084 0.000 0.862 16 T HN 0.493 nan 8.240 nan 0.000 0.441 17 T N 1.852 116.439 114.554 0.055 0.000 2.595 17 T HA -0.123 4.226 4.350 -0.002 0.000 0.264 17 T C 2.226 176.920 174.700 -0.009 0.000 1.058 17 T CA 1.485 63.604 62.100 0.032 0.000 1.166 17 T CB -0.710 68.137 68.868 -0.035 0.000 0.863 17 T HN 0.182 nan 8.240 nan 0.000 0.415 18 V N 1.600 121.465 119.914 -0.081 0.000 2.277 18 V HA -0.242 3.877 4.120 -0.002 0.000 0.253 18 V C 2.710 178.725 176.094 -0.133 0.000 1.067 18 V CA 2.336 64.544 62.300 -0.154 0.000 1.047 18 V CB -1.130 30.587 31.823 -0.175 0.000 0.649 18 V HN 0.614 nan 8.190 nan 0.000 0.447 19 S N -1.078 114.568 115.700 -0.090 0.000 2.356 19 S HA -0.276 4.193 4.470 -0.002 0.000 0.223 19 S C 2.041 176.561 174.600 -0.134 0.000 1.032 19 S CA 1.696 59.829 58.200 -0.112 0.000 1.005 19 S CB -0.562 62.556 63.200 -0.137 0.000 0.867 19 S HN 0.728 nan 8.310 nan 0.000 0.449 20 H N 0.505 119.535 119.070 -0.066 0.000 2.387 20 H HA -0.067 4.487 4.556 -0.003 0.000 0.299 20 H C 2.442 177.730 175.328 -0.068 0.000 1.099 20 H CA 1.879 57.895 56.048 -0.052 0.000 1.315 20 H CB -0.623 29.112 29.762 -0.046 0.000 1.380 20 H HN 0.508 nan 8.280 nan 0.000 0.513 21 V N -0.165 119.738 119.914 -0.018 0.000 2.719 21 V HA -0.067 4.052 4.120 -0.002 0.000 0.252 21 V C 2.199 178.237 176.094 -0.093 0.000 1.065 21 V CA 0.987 63.234 62.300 -0.088 0.000 1.086 21 V CB -0.552 31.133 31.823 -0.231 0.000 0.700 21 V HN 0.231 nan 8.190 nan 0.000 0.467 22 I N 1.139 121.623 120.570 -0.143 0.000 2.546 22 I HA -0.073 4.095 4.170 -0.002 0.000 0.255 22 I C 1.729 177.871 176.117 0.041 0.000 1.163 22 I CA 1.458 62.713 61.300 -0.075 0.000 1.457 22 I CB -0.094 37.860 38.000 -0.078 0.000 1.092 22 I HN 0.493 nan 8.210 nan 0.000 0.434 23 N N 0.746 119.451 118.700 0.008 0.000 2.204 23 N HA 0.085 4.824 4.740 -0.002 0.000 0.219 23 N C -0.429 175.109 175.510 0.047 0.000 1.151 23 N CA -0.070 52.993 53.050 0.021 0.000 0.867 23 N CB 0.589 39.061 38.487 -0.026 0.000 1.043 23 N HN 0.120 nan 8.380 nan 0.000 0.516 24 K N 0.612 121.055 120.400 0.072 0.000 3.213 24 K HA -0.184 4.135 4.320 -0.002 0.000 0.266 24 K C 0.592 177.251 176.600 0.098 0.000 0.911 24 K CA 0.573 56.912 56.287 0.088 0.000 0.684 24 K CB -1.510 31.044 32.500 0.090 0.000 1.402 24 K HN 0.148 nan 8.250 nan 0.000 0.465 25 T N -0.469 114.162 114.554 0.128 0.000 3.086 25 T HA 0.063 4.412 4.350 -0.002 0.000 0.250 25 T C 0.162 175.040 174.700 0.296 0.000 1.074 25 T CA 0.278 62.474 62.100 0.160 0.000 0.988 25 T CB 0.041 68.935 68.868 0.043 0.000 0.988 25 T HN 0.595 nan 8.240 nan 0.000 0.530 26 R N -0.586 120.077 120.500 0.271 0.000 2.739 26 R HA 0.286 4.625 4.340 -0.002 0.000 0.266 26 R C -1.569 174.785 176.300 0.090 0.000 1.044 26 R CA -0.881 55.301 56.100 0.137 0.000 0.885 26 R CB -0.259 30.004 30.300 -0.063 0.000 1.260 26 R HN 0.039 nan 8.270 nan 0.000 0.477 27 F N 2.939 122.879 119.950 -0.017 0.000 2.572 27 F HA 0.418 4.944 4.527 -0.002 0.000 0.370 27 F C -0.882 174.903 175.800 -0.026 0.000 1.103 27 F CA 0.733 58.728 58.000 -0.008 0.000 1.286 27 F CB 0.899 39.894 39.000 -0.008 0.000 1.105 27 F HN 0.237 nan 8.300 nan 0.000 0.583 28 V N 5.974 125.252 119.914 -1.061 0.000 2.686 28 V HA 0.579 4.698 4.120 -0.002 0.000 0.306 28 V C -0.026 175.543 176.094 -0.875 0.000 1.065 28 V CA -1.008 60.888 62.300 -0.674 0.000 0.894 28 V CB 1.194 32.824 31.823 -0.321 0.000 1.004 28 V HN 1.133 nan 8.190 nan 0.000 0.424 29 A N 2.647 125.250 122.820 -0.362 0.000 2.609 29 A HA 0.057 4.376 4.320 -0.002 0.000 0.232 29 A C 1.303 178.805 177.584 -0.136 0.000 1.041 29 A CA 0.617 52.588 52.037 -0.111 0.000 0.753 29 A CB -0.025 18.990 19.000 0.025 0.000 0.966 29 A HN 1.022 nan 8.150 nan 0.000 0.510 30 E N 0.976 121.153 120.200 -0.038 0.000 2.021 30 E HA -0.220 4.128 4.350 -0.002 0.000 0.200 30 E C 1.714 178.317 176.600 0.004 0.000 1.015 30 E CA 1.859 58.253 56.400 -0.010 0.000 0.824 30 E CB -0.116 29.606 29.700 0.038 0.000 0.762 30 E HN 0.869 nan 8.360 nan 0.000 0.454 31 E N -0.349 119.860 120.200 0.016 0.000 2.082 31 E HA -0.264 4.085 4.350 -0.002 0.000 0.215 31 E C 2.175 178.777 176.600 0.003 0.000 1.048 31 E CA 2.188 58.598 56.400 0.016 0.000 0.869 31 E CB -0.363 29.346 29.700 0.016 0.000 0.773 31 E HN 0.278 nan 8.360 nan 0.000 0.466 32 T N 0.785 115.327 114.554 -0.019 0.000 2.607 32 T HA -0.267 4.082 4.350 -0.002 0.000 0.267 32 T C 1.906 176.570 174.700 -0.061 0.000 1.049 32 T CA 2.104 64.178 62.100 -0.044 0.000 1.162 32 T CB -0.418 68.413 68.868 -0.060 0.000 0.863 32 T HN 0.324 nan 8.240 nan 0.000 0.424 33 R N 1.603 122.063 120.500 -0.068 0.000 2.103 33 R HA -0.150 4.189 4.340 -0.002 0.000 0.242 33 R C 1.982 178.319 176.300 0.063 0.000 1.142 33 R CA 2.297 58.365 56.100 -0.052 0.000 0.960 33 R CB -0.630 29.655 30.300 -0.025 0.000 0.858 33 R HN 0.505 nan 8.270 nan 0.000 0.439 34 N N 0.685 119.455 118.700 0.116 0.000 2.025 34 N HA -0.168 4.571 4.740 -0.002 0.000 0.194 34 N C 2.019 177.609 175.510 0.133 0.000 1.044 34 N CA 1.564 54.726 53.050 0.186 0.000 0.851 34 N CB -0.316 38.236 38.487 0.108 0.000 1.036 34 N HN 0.387 nan 8.380 nan 0.000 0.422 35 A N 0.934 123.783 122.820 0.047 0.000 1.915 35 A HA -0.206 4.112 4.320 -0.002 0.000 0.220 35 A C 2.438 180.009 177.584 -0.021 0.000 1.198 35 A CA 1.641 53.687 52.037 0.014 0.000 0.647 35 A CB -1.170 17.823 19.000 -0.012 0.000 0.825 35 A HN 0.172 nan 8.150 nan 0.000 0.456 36 V N -2.099 117.753 119.914 -0.104 0.000 2.255 36 V HA -0.315 3.804 4.120 -0.002 0.000 0.247 36 V C 2.261 178.227 176.094 -0.213 0.000 1.051 36 V CA 2.185 64.350 62.300 -0.226 0.000 1.018 36 V CB -0.858 30.727 31.823 -0.396 0.000 0.641 36 V HN 0.817 nan 8.190 nan 0.000 0.445 37 W N -0.303 120.992 121.300 -0.009 0.000 2.335 37 W HA -0.218 4.443 4.660 0.001 0.000 0.311 37 W C 2.573 179.090 176.519 -0.004 0.000 1.213 37 W CA 1.544 58.888 57.345 -0.001 0.000 1.274 37 W CB -0.663 28.793 29.460 -0.008 0.000 1.148 37 W HN 0.259 nan 8.180 nan 0.000 0.498 38 A N 0.784 123.743 122.820 0.231 0.000 1.870 38 A HA -0.295 4.024 4.320 -0.002 0.000 0.219 38 A C 2.020 179.656 177.584 0.088 0.000 1.224 38 A CA 3.196 55.310 52.037 0.128 0.000 0.650 38 A CB -1.579 17.467 19.000 0.078 0.000 0.836 38 A HN 0.289 nan 8.150 nan 0.000 0.454 39 A N -0.342 122.503 122.820 0.042 0.000 1.865 39 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 39 A C 2.086 179.696 177.584 0.043 0.000 1.191 39 A CA 1.649 53.694 52.037 0.014 0.000 0.623 39 A CB -0.706 18.270 19.000 -0.041 0.000 0.826 39 A HN 0.503 nan 8.150 nan 0.000 0.444 40 I N -0.611 119.989 120.570 0.051 0.000 2.229 40 I HA -0.313 3.856 4.170 -0.002 0.000 0.250 40 I C 2.188 178.416 176.117 0.185 0.000 1.096 40 I CA 1.822 63.209 61.300 0.144 0.000 1.358 40 I CB -0.602 37.532 38.000 0.224 0.000 1.047 40 I HN 0.291 nan 8.210 nan 0.000 0.422 41 K N 0.826 121.318 120.400 0.152 0.000 2.044 41 K HA -0.059 4.260 4.320 -0.002 0.000 0.204 41 K C 1.916 178.526 176.600 0.017 0.000 1.045 41 K CA 1.030 57.357 56.287 0.066 0.000 0.951 41 K CB -0.614 31.920 32.500 0.056 0.000 0.738 41 K HN 0.383 nan 8.250 nan 0.000 0.443 42 E N 1.227 121.460 120.200 0.055 0.000 2.038 42 E HA -0.116 4.233 4.350 -0.002 0.000 0.195 42 E C 1.836 178.510 176.600 0.123 0.000 1.000 42 E CA 0.744 57.189 56.400 0.075 0.000 0.803 42 E CB -0.170 29.566 29.700 0.061 0.000 0.750 42 E HN -0.014 nan 8.360 nan 0.000 0.448 43 L N 0.520 121.807 121.223 0.107 0.000 2.349 43 L HA -0.145 4.194 4.340 -0.002 0.000 0.220 43 L C 0.037 177.051 176.870 0.240 0.000 1.130 43 L CA 1.528 56.447 54.840 0.131 0.000 0.791 43 L CB -1.268 40.836 42.059 0.074 0.000 0.918 43 L HN 0.462 nan 8.230 nan 0.000 0.444 44 H N -2.170 116.968 119.070 0.113 0.000 2.794 44 H HA -0.252 4.303 4.556 -0.003 0.000 0.334 44 H C -0.329 175.098 175.328 0.165 0.000 1.154 44 H CA 0.238 56.355 56.048 0.114 0.000 1.129 44 H CB -1.351 28.456 29.762 0.076 0.000 1.600 44 H HN 0.225 nan 8.280 nan 0.000 0.410 45 Y N 1.427 121.787 120.300 0.100 0.000 2.313 45 Y HA 0.495 5.044 4.550 -0.002 0.000 0.332 45 Y C -0.267 175.680 175.900 0.078 0.000 1.071 45 Y CA -0.483 57.664 58.100 0.078 0.000 1.169 45 Y CB 1.481 39.965 38.460 0.039 0.000 1.192 45 Y HN 0.323 nan 8.280 nan 0.000 0.487 46 S N 8.517 123.904 115.700 -0.522 0.000 2.733 46 S HA 0.509 4.978 4.470 -0.002 0.000 0.307 46 S C -2.763 171.336 174.600 -0.836 0.000 1.127 46 S CA -1.536 56.358 58.200 -0.510 0.000 1.097 46 S CB 0.439 63.536 63.200 -0.171 0.000 1.003 46 S HN 0.498 nan 8.310 nan 0.000 0.477 47 P HA 0.087 nan 4.420 nan 0.000 0.268 47 P C -0.803 176.361 177.300 -0.226 0.000 1.208 47 P CA -0.055 62.710 63.100 -0.559 0.000 0.777 47 P CB 0.516 32.058 31.700 -0.263 0.000 0.875 48 S N 1.169 116.824 115.700 -0.076 0.000 2.422 48 S HA 0.449 4.918 4.470 -0.002 0.000 0.298 48 S C 1.204 175.783 174.600 -0.036 0.000 1.118 48 S CA -0.180 57.996 58.200 -0.039 0.000 1.083 48 S CB 0.232 63.434 63.200 0.004 0.000 0.971 48 S HN 0.418 nan 8.310 nan 0.000 0.478 49 A N 5.001 127.797 122.820 -0.041 0.000 1.969 49 A HA 0.025 4.344 4.320 -0.002 0.000 0.218 49 A C 2.142 179.704 177.584 -0.036 0.000 1.169 49 A CA 1.489 53.501 52.037 -0.041 0.000 0.635 49 A CB -0.922 18.058 19.000 -0.034 0.000 0.810 49 A HN 1.210 nan 8.150 nan 0.000 0.445 50 V N -0.281 119.620 119.914 -0.022 0.000 2.307 50 V HA -0.118 4.001 4.120 -0.002 0.000 0.245 50 V C 2.584 178.666 176.094 -0.021 0.000 1.045 50 V CA 2.340 64.630 62.300 -0.016 0.000 1.024 50 V CB -0.864 30.957 31.823 -0.003 0.000 0.651 50 V HN 0.568 nan 8.190 nan 0.000 0.449 51 A N 0.691 123.502 122.820 -0.015 0.000 1.851 51 A HA -0.278 4.041 4.320 -0.002 0.000 0.216 51 A C 2.413 179.977 177.584 -0.033 0.000 1.195 51 A CA 2.364 54.392 52.037 -0.014 0.000 0.622 51 A CB -0.913 18.088 19.000 0.002 0.000 0.831 51 A HN 0.674 nan 8.150 nan 0.000 0.444 52 R N -0.094 120.381 120.500 -0.043 0.000 2.112 52 R HA -0.165 4.174 4.340 -0.002 0.000 0.242 52 R C 2.293 178.525 176.300 -0.112 0.000 1.137 52 R CA 2.241 58.297 56.100 -0.073 0.000 0.944 52 R CB -0.542 29.712 30.300 -0.077 0.000 0.857 52 R HN 0.451 nan 8.270 nan 0.000 0.435 53 S N 0.288 115.921 115.700 -0.112 0.000 2.402 53 S HA -0.165 4.304 4.470 -0.002 0.000 0.233 53 S C 1.845 176.387 174.600 -0.097 0.000 1.030 53 S CA 1.391 59.508 58.200 -0.138 0.000 1.003 53 S CB -0.160 62.992 63.200 -0.080 0.000 0.813 53 S HN 0.325 nan 8.310 nan 0.000 0.477 54 M N 0.708 120.271 119.600 -0.060 0.000 2.149 54 M HA -0.080 4.398 4.480 -0.002 0.000 0.261 54 M C 2.100 178.375 176.300 -0.042 0.000 1.064 54 M CA 1.484 56.761 55.300 -0.037 0.000 1.102 54 M CB -0.542 32.043 32.600 -0.024 0.000 1.369 54 M HN 0.203 nan 8.290 nan 0.000 0.408 55 K N -0.260 120.105 120.400 -0.058 0.000 2.108 55 K HA 0.005 4.324 4.320 -0.002 0.000 0.204 55 K C 1.816 178.377 176.600 -0.066 0.000 1.036 55 K CA 1.146 57.402 56.287 -0.052 0.000 0.965 55 K CB -0.454 32.017 32.500 -0.048 0.000 0.804 55 K HN 0.349 nan 8.250 nan 0.000 0.454 56 V N -0.124 119.719 119.914 -0.118 0.000 2.867 56 V HA -0.091 4.028 4.120 -0.002 0.000 0.260 56 V C 0.063 176.072 176.094 -0.141 0.000 1.099 56 V CA 1.331 63.538 62.300 -0.155 0.000 1.122 56 V CB -1.114 30.530 31.823 -0.298 0.000 0.708 56 V HN 0.506 nan 8.190 nan 0.000 0.490 57 N N 1.599 120.220 118.700 -0.131 0.000 2.753 57 N HA -0.189 4.549 4.740 -0.002 0.000 0.252 57 N C -0.284 175.261 175.510 0.058 0.000 1.071 57 N CA 1.205 54.238 53.050 -0.029 0.000 0.690 57 N CB -1.628 36.878 38.487 0.032 0.000 0.906 57 N HN 1.217 nan 8.380 nan 0.000 0.552 58 H N -3.265 115.815 119.070 0.016 0.000 3.003 58 H HA 0.178 4.734 4.556 -0.001 0.000 0.288 58 H C 0.161 175.488 175.328 -0.000 0.000 1.152 58 H CA -0.156 55.903 56.048 0.020 0.000 1.625 58 H CB -0.027 29.748 29.762 0.022 0.000 2.121 58 H HN 0.099 nan 8.280 nan 0.000 0.483 59 T N -0.464 114.188 114.554 0.163 0.000 3.057 59 T HA 0.032 4.381 4.350 -0.002 0.000 0.254 59 T C 0.897 175.650 174.700 0.089 0.000 1.094 59 T CA 0.419 62.570 62.100 0.085 0.000 1.088 59 T CB -0.079 68.838 68.868 0.082 0.000 0.934 59 T HN 0.630 nan 8.240 nan 0.000 0.497 60 K N 1.534 122.009 120.400 0.124 0.000 3.150 60 K HA -0.147 4.172 4.320 -0.002 0.000 0.267 60 K C -0.484 176.056 176.600 -0.100 0.000 1.028 60 K CA 0.752 56.907 56.287 -0.220 0.000 0.753 60 K CB -1.985 30.365 32.500 -0.249 0.000 1.288 60 K HN 0.850 nan 8.250 nan 0.000 0.473 61 S N -0.547 115.249 115.700 0.161 0.000 2.546 61 S HA 0.761 5.230 4.470 -0.002 0.000 0.272 61 S C -0.556 174.203 174.600 0.265 0.000 1.140 61 S CA -0.771 57.557 58.200 0.214 0.000 0.920 61 S CB 1.804 65.073 63.200 0.115 0.000 1.083 61 S HN 0.666 nan 8.310 nan 0.000 0.476 62 I N 0.354 121.073 120.570 0.249 0.000 2.530 62 I HA 0.923 5.092 4.170 -0.002 0.000 0.297 62 I C -0.006 176.156 176.117 0.075 0.000 1.011 62 I CA -0.439 60.951 61.300 0.150 0.000 1.107 62 I CB 1.705 39.777 38.000 0.120 0.000 1.285 62 I HN 0.866 nan 8.210 nan 0.000 0.436 63 G N 6.277 115.093 108.800 0.026 0.000 2.335 63 G HA2 0.555 4.514 3.960 -0.002 0.000 0.316 63 G HA3 0.555 4.514 3.960 -0.002 0.000 0.316 63 G C -1.362 173.500 174.900 -0.063 0.000 1.129 63 G CA -0.532 44.557 45.100 -0.019 0.000 0.899 63 G HN 0.655 nan 8.290 nan 0.000 0.448 64 L N 3.673 124.837 121.223 -0.098 0.000 2.264 64 L HA 0.483 4.822 4.340 -0.002 0.000 0.287 64 L C -0.504 176.238 176.870 -0.213 0.000 1.039 64 L CA -1.296 53.460 54.840 -0.140 0.000 0.829 64 L CB 1.216 43.191 42.059 -0.140 0.000 1.211 64 L HN 0.345 nan 8.230 nan 0.000 0.427 65 L N 5.814 126.916 121.223 -0.202 0.000 2.352 65 L HA 0.658 4.997 4.340 -0.002 0.000 0.272 65 L C 0.243 176.956 176.870 -0.262 0.000 1.109 65 L CA 0.086 54.782 54.840 -0.240 0.000 0.952 65 L CB 0.125 42.088 42.059 -0.161 0.000 1.314 65 L HN 0.747 nan 8.230 nan 0.000 0.427 66 A N 2.606 125.220 122.820 -0.344 0.000 2.242 66 A HA 0.608 4.927 4.320 -0.002 0.000 0.304 66 A C 1.063 178.351 177.584 -0.493 0.000 1.100 66 A CA 0.033 51.816 52.037 -0.423 0.000 0.860 66 A CB 0.572 19.293 19.000 -0.465 0.000 1.168 66 A HN 0.624 nan 8.150 nan 0.000 0.503 67 T N 0.117 114.275 114.554 -0.660 0.000 2.814 67 T HA 0.210 4.559 4.350 -0.002 0.000 0.254 67 T C 0.819 174.928 174.700 -0.985 0.000 1.037 67 T CA 1.494 63.187 62.100 -0.678 0.000 1.143 67 T CB -0.206 68.281 68.868 -0.635 0.000 0.866 67 T HN 1.275 nan 8.240 nan 0.000 0.431 68 S N -0.206 114.879 115.700 -1.025 0.000 2.587 68 S HA 0.452 4.921 4.470 -0.002 0.000 0.269 68 S C 0.151 174.455 174.600 -0.493 0.000 1.154 68 S CA -0.019 57.601 58.200 -0.966 0.000 0.824 68 S CB 1.509 64.063 63.200 -1.076 0.000 1.118 68 S HN 0.182 nan 8.310 nan 0.000 0.462 69 S N 0.073 115.636 115.700 -0.230 0.000 2.578 69 S HA 0.274 4.742 4.470 -0.002 0.000 0.228 69 S C 1.119 175.751 174.600 0.054 0.000 1.022 69 S CA -0.009 58.147 58.200 -0.073 0.000 0.967 69 S CB 0.063 63.211 63.200 -0.088 0.000 0.914 69 S HN 0.674 nan 8.310 nan 0.000 0.515 70 E N 2.622 122.882 120.200 0.101 0.000 2.046 70 E HA 0.152 4.501 4.350 -0.002 0.000 0.190 70 E C 0.945 177.620 176.600 0.125 0.000 0.982 70 E CA 0.644 57.116 56.400 0.120 0.000 0.800 70 E CB -0.280 29.512 29.700 0.153 0.000 0.756 70 E HN 0.618 nan 8.360 nan 0.000 0.449 71 A N 1.278 124.196 122.820 0.164 0.000 2.572 71 A HA 0.109 4.428 4.320 -0.002 0.000 0.256 71 A C 1.451 179.077 177.584 0.069 0.000 1.041 71 A CA 0.781 52.881 52.037 0.106 0.000 0.790 71 A CB -0.061 18.977 19.000 0.064 0.000 0.947 71 A HN 0.363 nan 8.150 nan 0.000 0.518 72 A N 3.664 126.515 122.820 0.051 0.000 1.893 72 A HA -0.276 4.043 4.320 -0.002 0.000 0.222 72 A C 1.941 179.538 177.584 0.023 0.000 1.309 72 A CA 2.473 54.540 52.037 0.050 0.000 0.681 72 A CB -1.350 17.696 19.000 0.076 0.000 0.842 72 A HN 1.466 nan 8.150 nan 0.000 0.468 73 Y N -0.447 119.744 120.300 -0.181 0.000 2.002 73 Y HA -0.314 4.235 4.550 -0.002 0.000 0.268 73 Y C 2.117 177.935 175.900 -0.137 0.000 1.177 73 Y CA 2.311 60.257 58.100 -0.257 0.000 1.111 73 Y CB -0.877 37.260 38.460 -0.538 0.000 0.952 73 Y HN 0.292 nan 8.280 nan 0.000 0.491 74 F N 0.115 120.014 119.950 -0.085 0.000 2.065 74 F HA -0.284 4.242 4.527 -0.002 0.000 0.298 74 F C 2.757 178.448 175.800 -0.182 0.000 1.112 74 F CA 1.340 59.232 58.000 -0.180 0.000 1.212 74 F CB -1.734 37.205 39.000 -0.101 0.000 0.975 74 F HN 0.215 nan 8.300 nan 0.000 0.476 75 A N -0.157 122.726 122.820 0.106 0.000 1.892 75 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 75 A C 2.184 179.749 177.584 -0.031 0.000 1.188 75 A CA 2.084 54.136 52.037 0.024 0.000 0.631 75 A CB -0.944 18.075 19.000 0.033 0.000 0.822 75 A HN 0.506 nan 8.150 nan 0.000 0.447 76 E N -0.381 119.785 120.200 -0.057 0.000 2.058 76 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 76 E C 2.007 178.539 176.600 -0.112 0.000 0.997 76 E CA 1.270 57.623 56.400 -0.080 0.000 0.801 76 E CB -0.345 29.303 29.700 -0.087 0.000 0.746 76 E HN 0.671 nan 8.360 nan 0.000 0.450 77 I N 1.097 121.564 120.570 -0.171 0.000 2.118 77 I HA -0.321 3.848 4.170 -0.002 0.000 0.241 77 I C 2.560 178.605 176.117 -0.121 0.000 1.070 77 I CA 1.322 62.519 61.300 -0.171 0.000 1.327 77 I CB -0.469 37.400 38.000 -0.218 0.000 1.034 77 I HN 0.148 nan 8.210 nan 0.000 0.405 78 I N 0.631 121.137 120.570 -0.106 0.000 2.091 78 I HA -0.369 3.800 4.170 -0.002 0.000 0.239 78 I C 2.629 178.690 176.117 -0.093 0.000 1.061 78 I CA 1.683 62.922 61.300 -0.101 0.000 1.317 78 I CB -0.480 37.464 38.000 -0.095 0.000 1.031 78 I HN 0.292 nan 8.210 nan 0.000 0.401 79 E N 0.555 120.707 120.200 -0.079 0.000 2.171 79 E HA -0.291 4.057 4.350 -0.002 0.000 0.197 79 E C 2.138 178.687 176.600 -0.084 0.000 0.997 79 E CA 1.309 57.664 56.400 -0.074 0.000 0.810 79 E CB 0.001 29.666 29.700 -0.057 0.000 0.738 79 E HN 0.560 nan 8.360 nan 0.000 0.467 80 A N 0.170 122.936 122.820 -0.089 0.000 1.854 80 A HA -0.109 4.210 4.320 -0.002 0.000 0.214 80 A C 2.392 179.897 177.584 -0.132 0.000 1.192 80 A CA 1.116 53.097 52.037 -0.094 0.000 0.611 80 A CB -0.724 18.226 19.000 -0.084 0.000 0.832 80 A HN 0.179 nan 8.150 nan 0.000 0.442 81 V N 1.196 121.028 119.914 -0.137 0.000 2.278 81 V HA -0.365 3.754 4.120 -0.002 0.000 0.251 81 V C 2.731 178.681 176.094 -0.240 0.000 1.062 81 V CA 2.843 65.034 62.300 -0.181 0.000 1.038 81 V CB -0.984 30.766 31.823 -0.121 0.000 0.646 81 V HN 0.932 nan 8.190 nan 0.000 0.447 82 E N 0.731 120.839 120.200 -0.154 0.000 2.085 82 E HA -0.271 4.077 4.350 -0.002 0.000 0.194 82 E C 2.050 178.579 176.600 -0.120 0.000 0.994 82 E CA 1.900 58.227 56.400 -0.121 0.000 0.801 82 E CB -0.496 29.154 29.700 -0.082 0.000 0.743 82 E HN 0.528 nan 8.360 nan 0.000 0.453 83 K N 0.326 120.656 120.400 -0.117 0.000 2.044 83 K HA -0.173 4.145 4.320 -0.002 0.000 0.210 83 K C 2.144 178.680 176.600 -0.107 0.000 1.049 83 K CA 1.636 57.885 56.287 -0.064 0.000 0.927 83 K CB -0.403 32.058 32.500 -0.065 0.000 0.713 83 K HN 0.308 nan 8.250 nan 0.000 0.443 84 N N 0.772 119.280 118.700 -0.319 0.000 2.120 84 N HA -0.140 4.599 4.740 -0.002 0.000 0.188 84 N C 2.075 177.070 175.510 -0.859 0.000 1.024 84 N CA 1.278 53.965 53.050 -0.605 0.000 0.852 84 N CB -0.314 37.651 38.487 -0.869 0.000 1.003 84 N HN 0.242 nan 8.380 nan 0.000 0.424 85 C N 0.718 119.516 119.300 -0.836 0.000 2.436 85 C HA -0.121 4.338 4.460 -0.002 0.000 0.277 85 C C 2.547 177.578 174.990 0.069 0.000 1.241 85 C CA 0.122 58.973 59.018 -0.279 0.000 1.721 85 C CB -1.524 26.204 27.740 -0.021 0.000 2.043 85 C HN 0.381 nan 8.230 nan 0.000 0.472 86 F N 2.839 122.740 119.950 -0.081 0.000 2.091 86 F HA -0.288 4.238 4.527 -0.002 0.000 0.299 86 F C 2.543 178.352 175.800 0.013 0.000 1.103 86 F CA 2.509 60.499 58.000 -0.017 0.000 1.228 86 F CB -0.751 38.223 39.000 -0.042 0.000 0.984 86 F HN 0.405 nan 8.300 nan 0.000 0.477 87 Q N 0.234 119.968 119.800 -0.110 0.000 2.297 87 Q HA -0.091 4.248 4.340 -0.002 0.000 0.204 87 Q C 0.895 176.839 176.000 -0.093 0.000 0.962 87 Q CA 1.471 57.161 55.803 -0.188 0.000 0.879 87 Q CB -0.629 28.088 28.738 -0.035 0.000 0.947 87 Q HN 0.244 nan 8.270 nan 0.000 0.462 88 K N 0.182 120.621 120.400 0.065 0.000 2.570 88 K HA 0.318 4.636 4.320 -0.002 0.000 0.210 88 K C 0.666 177.421 176.600 0.258 0.000 1.048 88 K CA 0.347 56.760 56.287 0.210 0.000 1.167 88 K CB 0.505 33.255 32.500 0.416 0.000 0.892 88 K HN 0.429 nan 8.250 nan 0.000 0.480 89 G N 1.056 109.875 108.800 0.031 0.000 2.196 89 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.268 89 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.268 89 G C 0.018 174.905 174.900 -0.022 0.000 0.975 89 G CA 0.414 45.481 45.100 -0.055 0.000 0.648 89 G HN 0.330 nan 8.290 nan 0.000 0.538 90 Y N 0.470 120.822 120.300 0.087 0.000 2.357 90 Y HA 0.562 5.111 4.550 -0.001 0.000 0.340 90 Y C 1.228 177.195 175.900 0.111 0.000 1.260 90 Y CA 0.431 58.607 58.100 0.127 0.000 1.425 90 Y CB 0.910 39.509 38.460 0.232 0.000 1.326 90 Y HN 0.013 nan 8.280 nan 0.000 0.580 91 T N 3.872 118.562 114.554 0.226 0.000 2.797 91 T HA 0.404 4.753 4.350 -0.002 0.000 0.279 91 T C -1.049 173.741 174.700 0.150 0.000 0.991 91 T CA -0.729 61.463 62.100 0.153 0.000 0.979 91 T CB 0.249 69.174 68.868 0.095 0.000 0.943 91 T HN 0.409 nan 8.240 nan 0.000 0.444 92 L N 6.210 127.495 121.223 0.102 0.000 2.282 92 L HA 0.589 4.928 4.340 -0.002 0.000 0.288 92 L C -0.836 176.053 176.870 0.032 0.000 1.033 92 L CA -0.690 54.188 54.840 0.063 0.000 0.807 92 L CB 0.939 43.013 42.059 0.025 0.000 1.209 92 L HN 0.677 nan 8.230 nan 0.000 0.423 93 I N 6.046 126.628 120.570 0.020 0.000 2.328 93 I HA 0.164 4.332 4.170 -0.002 0.000 0.287 93 I C -0.426 175.656 176.117 -0.057 0.000 1.012 93 I CA -0.666 60.635 61.300 0.001 0.000 1.195 93 I CB 1.824 39.837 38.000 0.022 0.000 1.350 93 I HN 0.407 nan 8.210 nan 0.000 0.464 94 L N 7.277 128.453 121.223 -0.078 0.000 2.276 94 L HA 0.705 5.044 4.340 -0.002 0.000 0.286 94 L C 0.123 176.835 176.870 -0.262 0.000 1.061 94 L CA 0.223 54.974 54.840 -0.149 0.000 0.807 94 L CB 1.079 43.071 42.059 -0.112 0.000 1.177 94 L HN 0.559 nan 8.230 nan 0.000 0.429 95 G N 4.056 112.579 108.800 -0.460 0.000 2.644 95 G HA2 0.386 4.345 3.960 -0.002 0.000 0.300 95 G HA3 0.386 4.345 3.960 -0.002 0.000 0.300 95 G C -1.109 173.301 174.900 -0.817 0.000 1.395 95 G CA -0.686 43.795 45.100 -1.033 0.000 0.964 95 G HN 0.741 nan 8.290 nan 0.000 0.511 96 N N 1.314 119.696 118.700 -0.529 0.000 2.422 96 N HA 0.444 5.183 4.740 -0.002 0.000 0.266 96 N C 0.835 176.322 175.510 -0.038 0.000 1.007 96 N CA -0.393 52.457 53.050 -0.333 0.000 0.941 96 N CB 2.087 40.417 38.487 -0.263 0.000 1.115 96 N HN 0.518 nan 8.380 nan 0.000 0.492 97 A N 2.319 125.067 122.820 -0.121 0.000 2.303 97 A HA 0.096 4.415 4.320 -0.002 0.000 0.217 97 A C -0.074 177.637 177.584 0.212 0.000 1.205 97 A CA -0.430 51.692 52.037 0.142 0.000 0.875 97 A CB -0.533 18.514 19.000 0.077 0.000 0.910 97 A HN 1.001 nan 8.150 nan 0.000 0.501 98 W N -0.515 120.778 121.300 -0.011 0.000 5.950 98 W HA -0.284 4.375 4.660 -0.002 0.000 0.383 98 W C 0.539 177.060 176.519 0.002 0.000 1.418 98 W CA 0.841 58.188 57.345 0.002 0.000 0.994 98 W CB -2.589 26.885 29.460 0.024 0.000 2.552 98 W HN 0.676 nan 8.180 nan 0.000 1.551 99 N N -0.960 117.786 118.700 0.076 0.000 2.725 99 N HA -0.300 4.439 4.740 -0.002 0.000 0.249 99 N C -0.334 175.229 175.510 0.087 0.000 1.103 99 N CA 1.138 54.219 53.050 0.052 0.000 0.707 99 N CB -0.782 37.753 38.487 0.080 0.000 1.043 99 N HN 0.582 nan 8.380 nan 0.000 0.553 100 N N 0.142 118.912 118.700 0.116 0.000 2.444 100 N HA 0.272 5.011 4.740 -0.002 0.000 0.262 100 N C 0.836 176.391 175.510 0.076 0.000 0.974 100 N CA -0.775 52.337 53.050 0.104 0.000 0.933 100 N CB 0.704 39.273 38.487 0.135 0.000 1.137 100 N HN 0.047 nan 8.380 nan 0.000 0.498 101 L N 3.619 124.876 121.223 0.056 0.000 1.990 101 L HA -0.147 4.192 4.340 -0.002 0.000 0.213 101 L C 1.779 178.682 176.870 0.056 0.000 1.072 101 L CA 1.920 56.791 54.840 0.051 0.000 0.755 101 L CB -0.721 41.367 42.059 0.048 0.000 0.889 101 L HN 0.697 nan 8.230 nan 0.000 0.432 102 E N -0.366 119.863 120.200 0.050 0.000 2.085 102 E HA -0.294 4.055 4.350 -0.002 0.000 0.194 102 E C 2.247 178.871 176.600 0.041 0.000 0.994 102 E CA 1.398 57.823 56.400 0.040 0.000 0.801 102 E CB -0.261 29.456 29.700 0.029 0.000 0.743 102 E HN 0.427 nan 8.360 nan 0.000 0.453 103 K N 1.029 121.467 120.400 0.062 0.000 2.097 103 K HA -0.158 4.161 4.320 -0.002 0.000 0.206 103 K C 2.364 179.035 176.600 0.119 0.000 1.049 103 K CA 1.459 57.797 56.287 0.084 0.000 0.933 103 K CB 0.068 32.665 32.500 0.162 0.000 0.717 103 K HN 0.201 nan 8.250 nan 0.000 0.442 104 Q N 0.169 120.032 119.800 0.104 0.000 2.083 104 Q HA -0.206 4.133 4.340 -0.002 0.000 0.198 104 Q C 2.018 178.061 176.000 0.073 0.000 0.969 104 Q CA 1.477 57.338 55.803 0.097 0.000 0.838 104 Q CB -0.523 28.244 28.738 0.050 0.000 0.900 104 Q HN 0.351 nan 8.270 nan 0.000 0.436 105 R N 1.255 121.792 120.500 0.062 0.000 2.127 105 R HA -0.082 4.257 4.340 -0.002 0.000 0.238 105 R C 2.133 178.461 176.300 0.047 0.000 1.134 105 R CA 1.401 57.539 56.100 0.064 0.000 0.975 105 R CB -0.526 29.819 30.300 0.075 0.000 0.865 105 R HN 0.253 nan 8.270 nan 0.000 0.447 106 A N 0.763 123.595 122.820 0.021 0.000 1.832 106 A HA -0.103 4.215 4.320 -0.002 0.000 0.214 106 A C 1.911 179.478 177.584 -0.028 0.000 1.204 106 A CA 1.017 53.034 52.037 -0.034 0.000 0.606 106 A CB -0.965 17.966 19.000 -0.116 0.000 0.849 106 A HN 0.411 nan 8.150 nan 0.000 0.445 107 Y N -0.574 119.719 120.300 -0.011 0.000 2.193 107 Y HA -0.196 4.353 4.550 -0.002 0.000 0.285 107 Y C 2.272 178.132 175.900 -0.067 0.000 1.166 107 Y CA 1.309 59.392 58.100 -0.028 0.000 1.181 107 Y CB -0.506 37.934 38.460 -0.033 0.000 0.976 107 Y HN 0.233 nan 8.280 nan 0.000 0.520 108 L N -0.503 120.753 121.223 0.055 0.000 2.012 108 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 108 L C 2.753 179.534 176.870 -0.148 0.000 1.073 108 L CA 2.256 57.000 54.840 -0.161 0.000 0.748 108 L CB -1.522 40.358 42.059 -0.298 0.000 0.891 108 L HN 0.344 nan 8.230 nan 0.000 0.431 109 S N -0.806 114.885 115.700 -0.014 0.000 2.348 109 S HA -0.254 4.215 4.470 -0.002 0.000 0.221 109 S C 2.067 176.716 174.600 0.083 0.000 1.033 109 S CA 1.703 59.958 58.200 0.092 0.000 1.010 109 S CB -0.317 62.951 63.200 0.112 0.000 0.891 109 S HN 0.448 nan 8.310 nan 0.000 0.442 110 M N 0.279 119.914 119.600 0.058 0.000 2.144 110 M HA -0.136 4.342 4.480 -0.002 0.000 0.260 110 M C 2.572 178.922 176.300 0.082 0.000 1.067 110 M CA 1.826 57.164 55.300 0.063 0.000 1.095 110 M CB -0.800 31.831 32.600 0.052 0.000 1.365 110 M HN 0.374 nan 8.290 nan 0.000 0.406 111 M N 0.453 120.102 119.600 0.081 0.000 2.067 111 M HA -0.148 4.330 4.480 -0.002 0.000 0.260 111 M C 2.633 178.977 176.300 0.075 0.000 1.069 111 M CA 1.917 57.255 55.300 0.064 0.000 1.117 111 M CB -0.568 32.047 32.600 0.024 0.000 1.334 111 M HN 0.420 nan 8.290 nan 0.000 0.407 112 A N -0.119 122.757 122.820 0.095 0.000 1.883 112 A HA -0.258 4.060 4.320 -0.002 0.000 0.217 112 A C 1.956 179.635 177.584 0.158 0.000 1.186 112 A CA 1.897 54.044 52.037 0.184 0.000 0.624 112 A CB -0.846 18.370 19.000 0.361 0.000 0.822 112 A HN 0.578 nan 8.150 nan 0.000 0.444 113 Q N -0.502 119.376 119.800 0.131 0.000 2.084 113 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 113 Q C 1.593 177.642 176.000 0.081 0.000 0.978 113 Q CA 1.477 57.340 55.803 0.100 0.000 0.844 113 Q CB -0.117 28.670 28.738 0.082 0.000 0.898 113 Q HN 0.522 nan 8.270 nan 0.000 0.426 114 K N 0.444 120.891 120.400 0.078 0.000 2.525 114 K HA 0.024 4.343 4.320 -0.002 0.000 0.192 114 K C -0.326 176.318 176.600 0.074 0.000 1.029 114 K CA 0.108 56.436 56.287 0.068 0.000 1.029 114 K CB 0.369 32.908 32.500 0.066 0.000 0.814 114 K HN 0.078 nan 8.250 nan 0.000 0.503 115 R N 0.353 120.907 120.500 0.090 0.000 3.079 115 R HA -0.117 4.222 4.340 -0.002 0.000 0.254 115 R C -0.247 176.111 176.300 0.097 0.000 0.900 115 R CA 0.412 56.571 56.100 0.099 0.000 0.641 115 R CB -2.857 27.494 30.300 0.086 0.000 1.307 115 R HN 0.156 nan 8.270 nan 0.000 0.477 116 V N -1.432 118.537 119.914 0.091 0.000 2.614 116 V HA 0.144 4.263 4.120 -0.002 0.000 0.291 116 V C 1.632 177.786 176.094 0.099 0.000 1.049 116 V CA -0.382 61.972 62.300 0.092 0.000 1.038 116 V CB 1.238 33.102 31.823 0.067 0.000 0.980 116 V HN 0.162 nan 8.190 nan 0.000 0.481 117 D N 3.242 123.723 120.400 0.135 0.000 2.182 117 D HA 0.114 4.753 4.640 -0.002 0.000 0.201 117 D C 0.876 177.214 176.300 0.062 0.000 0.986 117 D CA 2.150 56.232 54.000 0.137 0.000 0.847 117 D CB 0.012 40.958 40.800 0.243 0.000 0.942 117 D HN 1.007 nan 8.370 nan 0.000 0.467 118 G N -1.220 107.599 108.800 0.031 0.000 2.660 118 G HA2 0.494 4.453 3.960 -0.002 0.000 0.290 118 G HA3 0.494 4.453 3.960 -0.002 0.000 0.290 118 G C -2.123 172.757 174.900 -0.034 0.000 1.432 118 G CA -0.570 44.510 45.100 -0.033 0.000 0.807 118 G HN 0.015 nan 8.290 nan 0.000 0.485 119 L N 0.433 121.619 121.223 -0.062 0.000 2.376 119 L HA 0.665 5.004 4.340 -0.002 0.000 0.275 119 L C -1.087 175.727 176.870 -0.092 0.000 0.987 119 L CA -1.054 53.744 54.840 -0.070 0.000 0.828 119 L CB 1.678 43.692 42.059 -0.076 0.000 1.249 119 L HN 0.382 nan 8.230 nan 0.000 0.409 120 L N 5.537 126.707 121.223 -0.088 0.000 2.275 120 L HA 0.542 4.881 4.340 -0.002 0.000 0.288 120 L C -0.456 176.336 176.870 -0.129 0.000 1.046 120 L CA -0.243 54.534 54.840 -0.106 0.000 0.805 120 L CB 1.657 43.670 42.059 -0.076 0.000 1.193 120 L HN 0.272 nan 8.230 nan 0.000 0.426 121 V N 5.950 125.772 119.914 -0.153 0.000 2.384 121 V HA 0.482 4.601 4.120 -0.002 0.000 0.287 121 V C 0.151 176.173 176.094 -0.120 0.000 1.020 121 V CA -0.377 61.842 62.300 -0.135 0.000 0.850 121 V CB 1.625 33.375 31.823 -0.121 0.000 0.987 121 V HN 0.745 nan 8.190 nan 0.000 0.436 122 M N 4.615 124.147 119.600 -0.113 0.000 2.353 122 M HA 0.267 4.746 4.480 -0.002 0.000 0.218 122 M C -0.067 176.148 176.300 -0.142 0.000 1.044 122 M CA -0.227 55.012 55.300 -0.101 0.000 0.615 122 M CB 0.750 33.235 32.600 -0.192 0.000 1.531 122 M HN 0.756 nan 8.290 nan 0.000 0.378 123 C N -0.190 119.078 119.300 -0.054 0.000 2.696 123 C HA 0.205 4.664 4.460 -0.002 0.000 0.264 123 C C 1.767 176.600 174.990 -0.262 0.000 1.288 123 C CA 0.471 59.313 59.018 -0.292 0.000 1.717 123 C CB -0.738 26.669 27.740 -0.556 0.000 1.893 123 C HN 1.049 nan 8.230 nan 0.000 0.577 124 S N 0.345 116.053 115.700 0.014 0.000 2.260 124 S HA -0.235 4.234 4.470 -0.002 0.000 0.243 124 S C -0.058 174.630 174.600 0.147 0.000 1.065 124 S CA 1.906 60.193 58.200 0.145 0.000 2.199 124 S CB -0.848 62.424 63.200 0.120 0.000 1.307 124 S HN 0.836 nan 8.310 nan 0.000 0.497 125 E N 0.271 120.419 120.200 -0.086 0.000 2.195 125 E HA 0.592 4.941 4.350 -0.002 0.000 0.271 125 E C -1.581 174.853 176.600 -0.276 0.000 0.923 125 E CA -0.435 55.959 56.400 -0.011 0.000 0.790 125 E CB 1.248 30.972 29.700 0.039 0.000 1.155 125 E HN 0.451 nan 8.360 nan 0.000 0.402 126 Y N 1.702 122.083 120.300 0.136 0.000 2.749 126 Y HA 0.269 4.817 4.550 -0.002 0.000 0.343 126 Y C -2.240 173.707 175.900 0.078 0.000 1.015 126 Y CA -2.292 55.894 58.100 0.143 0.000 1.270 126 Y CB 0.865 39.456 38.460 0.219 0.000 1.097 126 Y HN 0.386 nan 8.280 nan 0.000 0.571 127 P HA 0.111 nan 4.420 nan 0.000 0.276 127 P C 0.891 178.267 177.300 0.126 0.000 1.252 127 P CA -0.297 62.869 63.100 0.110 0.000 0.802 127 P CB 1.502 33.246 31.700 0.074 0.000 1.035 128 E N 1.010 121.265 120.200 0.092 0.000 2.070 128 E HA -0.171 4.178 4.350 -0.002 0.000 0.197 128 E C -0.815 175.849 176.600 0.106 0.000 1.004 128 E CA 2.158 58.613 56.400 0.092 0.000 0.805 128 E CB -1.755 27.982 29.700 0.061 0.000 0.744 128 E HN 0.368 nan 8.360 nan 0.000 0.451 129 P HA -0.157 nan 4.420 nan 0.000 0.217 129 P C 1.665 179.036 177.300 0.117 0.000 1.148 129 P CA 0.942 64.095 63.100 0.088 0.000 0.828 129 P CB -0.101 31.641 31.700 0.069 0.000 0.783 130 L N -1.226 120.079 121.223 0.137 0.000 2.127 130 L HA -0.063 4.276 4.340 -0.002 0.000 0.203 130 L C 1.908 178.937 176.870 0.265 0.000 1.080 130 L CA 1.305 56.249 54.840 0.173 0.000 0.768 130 L CB -0.893 41.247 42.059 0.136 0.000 0.924 130 L HN -0.057 nan 8.230 nan 0.000 0.444 131 L N 0.463 121.862 121.223 0.294 0.000 2.079 131 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 131 L C 2.949 180.001 176.870 0.304 0.000 1.081 131 L CA 1.869 56.927 54.840 0.362 0.000 0.752 131 L CB -1.889 40.334 42.059 0.274 0.000 0.896 131 L HN 0.287 nan 8.230 nan 0.000 0.433 132 A N -0.169 122.766 122.820 0.192 0.000 1.841 132 A HA -0.259 4.060 4.320 -0.002 0.000 0.216 132 A C 2.343 180.010 177.584 0.139 0.000 1.199 132 A CA 2.079 54.189 52.037 0.122 0.000 0.621 132 A CB -0.496 18.558 19.000 0.090 0.000 0.835 132 A HN 0.363 nan 8.150 nan 0.000 0.445 133 M N -0.646 119.062 119.600 0.181 0.000 2.082 133 M HA -0.176 4.303 4.480 -0.002 0.000 0.258 133 M C 2.228 178.740 176.300 0.353 0.000 1.069 133 M CA 1.596 57.044 55.300 0.247 0.000 1.102 133 M CB -0.740 31.993 32.600 0.221 0.000 1.336 133 M HN 0.377 nan 8.290 nan 0.000 0.404 134 L N -0.035 121.385 121.223 0.329 0.000 2.043 134 L HA -0.264 4.075 4.340 -0.002 0.000 0.212 134 L C 2.526 179.655 176.870 0.431 0.000 1.075 134 L CA 1.636 56.722 54.840 0.409 0.000 0.752 134 L CB -0.687 41.662 42.059 0.483 0.000 0.891 134 L HN 0.399 nan 8.230 nan 0.000 0.432 135 E N 0.233 120.517 120.200 0.141 0.000 2.077 135 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 135 E C 1.892 178.407 176.600 -0.142 0.000 0.989 135 E CA 1.145 57.282 56.400 -0.439 0.000 0.800 135 E CB 0.062 29.366 29.700 -0.661 0.000 0.746 135 E HN 0.464 nan 8.360 nan 0.000 0.452 136 E N -0.608 119.584 120.200 -0.014 0.000 2.393 136 E HA -0.201 4.148 4.350 -0.002 0.000 0.201 136 E C 0.464 176.895 176.600 -0.282 0.000 1.025 136 E CA 0.761 57.073 56.400 -0.146 0.000 0.856 136 E CB -0.062 29.520 29.700 -0.196 0.000 0.771 136 E HN 0.539 nan 8.360 nan 0.000 0.526 137 Y N 0.250 120.595 120.300 0.075 0.000 2.681 137 Y HA 0.195 4.744 4.550 -0.002 0.000 0.267 137 Y C 1.565 177.388 175.900 -0.129 0.000 1.166 137 Y CA -0.505 57.566 58.100 -0.048 0.000 1.209 137 Y CB 0.115 38.519 38.460 -0.092 0.000 1.161 137 Y HN -0.014 nan 8.280 nan 0.000 0.534 138 R N -0.552 120.026 120.500 0.130 0.000 2.261 138 R HA -0.248 4.091 4.340 -0.002 0.000 0.236 138 R C 1.274 177.644 176.300 0.117 0.000 1.141 138 R CA 2.102 58.301 56.100 0.166 0.000 1.001 138 R CB -1.155 29.214 30.300 0.116 0.000 0.866 138 R HN 0.601 nan 8.270 nan 0.000 0.468 139 H N 0.692 119.814 119.070 0.088 0.000 2.423 139 H HA 0.023 4.578 4.556 -0.002 0.000 0.297 139 H C 0.816 176.200 175.328 0.094 0.000 1.075 139 H CA 0.426 56.516 56.048 0.071 0.000 1.342 139 H CB -0.148 29.636 29.762 0.038 0.000 1.395 139 H HN 0.306 nan 8.280 nan 0.000 0.530 140 I N 2.750 123.081 120.570 -0.399 0.000 2.371 140 I HA 0.264 4.432 4.170 -0.002 0.000 0.290 140 I C -2.544 173.541 176.117 -0.054 0.000 1.028 140 I CA -3.782 57.424 61.300 -0.156 0.000 1.345 140 I CB 0.833 38.736 38.000 -0.160 0.000 1.407 140 I HN -0.040 nan 8.210 nan 0.000 0.501 141 P HA 0.101 nan 4.420 nan 0.000 0.263 141 P C -0.929 176.338 177.300 -0.055 0.000 1.195 141 P CA 0.167 63.249 63.100 -0.029 0.000 0.762 141 P CB 0.319 31.995 31.700 -0.040 0.000 0.799 142 M N 2.897 122.458 119.600 -0.064 0.000 2.465 142 M HA 0.574 5.053 4.480 -0.002 0.000 0.284 142 M C -1.957 174.254 176.300 -0.149 0.000 1.212 142 M CA -1.213 54.028 55.300 -0.099 0.000 0.910 142 M CB 2.564 35.118 32.600 -0.077 0.000 1.725 142 M HN 0.102 nan 8.290 nan 0.000 0.477 143 V N 2.938 122.744 119.914 -0.180 0.000 2.735 143 V HA 0.845 4.964 4.120 -0.002 0.000 0.310 143 V C -1.448 174.458 176.094 -0.313 0.000 1.061 143 V CA -0.444 61.712 62.300 -0.239 0.000 0.913 143 V CB 2.045 33.752 31.823 -0.193 0.000 1.005 143 V HN 0.992 nan 8.190 nan 0.000 0.428 144 V N 7.352 126.968 119.914 -0.497 0.000 2.394 144 V HA 0.489 4.608 4.120 -0.002 0.000 0.282 144 V C 0.498 176.293 176.094 -0.497 0.000 1.031 144 V CA -0.370 61.550 62.300 -0.634 0.000 0.881 144 V CB 1.508 32.576 31.823 -1.259 0.000 0.982 144 V HN 1.004 nan 8.190 nan 0.000 0.451 145 M N 3.283 122.696 119.600 -0.313 0.000 2.493 145 M HA 0.430 4.909 4.480 -0.002 0.000 0.244 145 M C -0.069 176.164 176.300 -0.112 0.000 1.182 145 M CA 0.128 55.316 55.300 -0.186 0.000 0.981 145 M CB -0.391 32.134 32.600 -0.125 0.000 1.551 145 M HN 0.813 nan 8.290 nan 0.000 0.476 146 D N -1.528 118.780 120.400 -0.153 0.000 2.785 146 D HA 0.112 4.751 4.640 -0.002 0.000 0.324 146 D C -0.796 175.617 176.300 0.188 0.000 1.523 146 D CA -0.318 53.710 54.000 0.047 0.000 0.789 146 D CB -0.102 40.794 40.800 0.160 0.000 1.171 146 D HN 0.095 nan 8.370 nan 0.000 0.447 147 W N 0.124 121.382 121.300 -0.071 0.000 2.481 147 W HA 0.711 5.370 4.660 -0.002 0.000 0.369 147 W C 1.478 177.972 176.519 -0.043 0.000 1.235 147 W CA -0.710 56.575 57.345 -0.099 0.000 1.344 147 W CB 1.276 30.616 29.460 -0.199 0.000 1.360 147 W HN -0.012 nan 8.180 nan 0.000 0.658 148 G N -0.503 108.416 108.800 0.197 0.000 2.651 148 G HA2 0.014 3.973 3.960 -0.002 0.000 0.207 148 G HA3 0.014 3.973 3.960 -0.002 0.000 0.207 148 G C 0.232 175.175 174.900 0.072 0.000 1.131 148 G CA 0.144 45.312 45.100 0.114 0.000 0.816 148 G HN 0.376 nan 8.290 nan 0.000 0.534 149 E N -0.247 119.977 120.200 0.038 0.000 2.412 149 E HA 0.640 4.989 4.350 -0.002 0.000 0.255 149 E C -1.088 175.531 176.600 0.032 0.000 0.933 149 E CA -1.029 55.372 56.400 0.001 0.000 0.823 149 E CB 1.472 31.137 29.700 -0.058 0.000 1.352 149 E HN 0.017 nan 8.360 nan 0.000 0.406 150 A N 1.605 124.431 122.820 0.010 0.000 2.798 150 A HA 0.209 4.528 4.320 -0.002 0.000 0.316 150 A C 0.509 178.004 177.584 -0.149 0.000 1.506 150 A CA -0.554 51.525 52.037 0.069 0.000 1.162 150 A CB -0.041 18.999 19.000 0.067 0.000 1.138 150 A HN 0.464 nan 8.150 nan 0.000 0.532 151 K N 1.144 121.173 120.400 -0.619 0.000 2.113 151 K HA -0.067 4.252 4.320 -0.002 0.000 0.208 151 K C 0.896 177.241 176.600 -0.425 0.000 1.047 151 K CA 1.890 57.631 56.287 -0.911 0.000 0.928 151 K CB -0.246 30.992 32.500 -2.103 0.000 0.716 151 K HN 0.811 nan 8.250 nan 0.000 0.446 152 A N -0.001 122.714 122.820 -0.175 0.000 2.532 152 A HA 0.370 4.689 4.320 -0.002 0.000 0.290 152 A C -0.283 177.301 177.584 0.001 0.000 1.143 152 A CA -0.323 51.709 52.037 -0.009 0.000 0.728 152 A CB 0.977 19.962 19.000 -0.026 0.000 1.317 152 A HN 0.179 nan 8.150 nan 0.000 0.414 153 D N -0.479 119.991 120.400 0.116 0.000 2.346 153 D HA -0.022 4.616 4.640 -0.002 0.000 0.206 153 D C 0.707 177.095 176.300 0.146 0.000 1.001 153 D CA 0.818 54.893 54.000 0.126 0.000 0.871 153 D CB -0.186 40.714 40.800 0.168 0.000 0.943 153 D HN 0.504 nan 8.370 nan 0.000 0.518 154 F N 1.293 121.289 119.950 0.077 0.000 2.663 154 F HA 0.463 4.989 4.527 -0.002 0.000 0.299 154 F C 0.283 176.109 175.800 0.044 0.000 1.143 154 F CA -0.841 57.195 58.000 0.060 0.000 1.387 154 F CB -0.202 38.839 39.000 0.068 0.000 1.019 154 F HN -0.241 nan 8.300 nan 0.000 0.523 155 T N -0.848 113.551 114.554 -0.259 0.000 2.821 155 T HA 0.337 4.686 4.350 -0.002 0.000 0.306 155 T C -1.359 173.231 174.700 -0.184 0.000 1.313 155 T CA -0.646 61.299 62.100 -0.258 0.000 1.012 155 T CB 1.607 70.197 68.868 -0.464 0.000 1.298 155 T HN -0.021 nan 8.240 nan 0.000 0.502 156 D N 0.948 121.239 120.400 -0.181 0.000 2.348 156 D HA 0.739 5.378 4.640 -0.002 0.000 0.249 156 D C -0.468 175.711 176.300 -0.202 0.000 1.110 156 D CA 0.036 53.946 54.000 -0.149 0.000 0.967 156 D CB 1.583 42.307 40.800 -0.127 0.000 1.139 156 D HN 0.812 nan 8.370 nan 0.000 0.466 157 A N 0.340 123.075 122.820 -0.142 0.000 2.517 157 A HA 0.502 4.820 4.320 -0.002 0.000 0.297 157 A C -1.400 176.127 177.584 -0.095 0.000 1.050 157 A CA -0.724 51.222 52.037 -0.151 0.000 0.694 157 A CB 1.539 20.503 19.000 -0.060 0.000 1.277 157 A HN 0.314 nan 8.150 nan 0.000 0.400 158 V N 3.997 123.847 119.914 -0.107 0.000 2.417 158 V HA 0.766 4.884 4.120 -0.002 0.000 0.291 158 V C -0.778 175.291 176.094 -0.043 0.000 1.024 158 V CA -0.584 61.675 62.300 -0.069 0.000 0.861 158 V CB 0.875 32.654 31.823 -0.073 0.000 0.985 158 V HN 1.181 nan 8.190 nan 0.000 0.436 159 I N 4.295 124.847 120.570 -0.029 0.000 2.354 159 I HA 0.640 4.808 4.170 -0.002 0.000 0.292 159 I C 0.640 176.736 176.117 -0.034 0.000 0.989 159 I CA -0.215 61.081 61.300 -0.006 0.000 1.188 159 I CB 1.747 39.754 38.000 0.012 0.000 1.342 159 I HN 0.620 nan 8.210 nan 0.000 0.457 160 D N 3.582 123.987 120.400 0.008 0.000 2.347 160 D HA -0.095 4.544 4.640 -0.002 0.000 0.213 160 D C 0.140 176.456 176.300 0.028 0.000 0.985 160 D CA 0.353 54.362 54.000 0.015 0.000 0.879 160 D CB -0.390 40.453 40.800 0.070 0.000 0.919 160 D HN 0.697 nan 8.370 nan 0.000 0.526 161 N N -0.248 118.479 118.700 0.045 0.000 2.783 161 N HA -0.179 4.559 4.740 -0.002 0.000 0.247 161 N C 0.756 176.397 175.510 0.218 0.000 1.089 161 N CA 0.721 53.838 53.050 0.112 0.000 0.690 161 N CB -1.299 37.219 38.487 0.052 0.000 0.991 161 N HN 0.458 nan 8.380 nan 0.000 0.552 162 A N -0.673 122.272 122.820 0.208 0.000 2.125 162 A HA -0.089 4.229 4.320 -0.002 0.000 0.219 162 A C 1.815 179.579 177.584 0.300 0.000 1.156 162 A CA 1.221 53.395 52.037 0.229 0.000 0.671 162 A CB -0.340 18.735 19.000 0.125 0.000 0.794 162 A HN 0.462 nan 8.150 nan 0.000 0.459 163 F N 1.256 121.298 119.950 0.154 0.000 2.118 163 F HA -0.056 4.470 4.527 -0.002 0.000 0.293 163 F C 2.253 178.168 175.800 0.192 0.000 1.102 163 F CA 1.653 59.749 58.000 0.160 0.000 1.247 163 F CB -0.368 38.694 39.000 0.105 0.000 1.017 163 F HN 0.443 nan 8.300 nan 0.000 0.475 164 E N -0.209 120.300 120.200 0.515 0.000 2.333 164 E HA -0.076 4.273 4.350 -0.002 0.000 0.198 164 E C 2.212 178.963 176.600 0.251 0.000 1.007 164 E CA 1.171 57.787 56.400 0.359 0.000 0.845 164 E CB -0.795 29.099 29.700 0.322 0.000 0.766 164 E HN 0.487 nan 8.360 nan 0.000 0.507 165 G N 1.070 110.036 108.800 0.276 0.000 2.424 165 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.214 165 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.214 165 G C 1.598 176.629 174.900 0.219 0.000 1.202 165 G CA 0.533 45.799 45.100 0.276 0.000 0.793 165 G HN 0.398 nan 8.290 nan 0.000 0.534 166 G N -0.036 108.925 108.800 0.269 0.000 2.513 166 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.219 166 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.219 166 G C 1.675 176.577 174.900 0.003 0.000 1.160 166 G CA 1.283 46.481 45.100 0.163 0.000 0.767 166 G HN 0.431 nan 8.290 nan 0.000 0.571 167 Y N 0.862 121.049 120.300 -0.189 0.000 2.145 167 Y HA -0.098 4.450 4.550 -0.002 0.000 0.286 167 Y C 3.023 178.853 175.900 -0.117 0.000 1.145 167 Y CA 1.961 59.949 58.100 -0.187 0.000 1.148 167 Y CB -0.154 38.204 38.460 -0.171 0.000 0.981 167 Y HN 0.155 nan 8.280 nan 0.000 0.507 168 M N -0.470 119.164 119.600 0.057 0.000 2.082 168 M HA -0.303 4.176 4.480 -0.002 0.000 0.258 168 M C 2.495 178.708 176.300 -0.145 0.000 1.069 168 M CA 1.880 57.161 55.300 -0.032 0.000 1.102 168 M CB -0.721 31.869 32.600 -0.017 0.000 1.336 168 M HN 0.446 nan 8.290 nan 0.000 0.404 169 A N 0.622 123.306 122.820 -0.226 0.000 1.865 169 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 169 A C 2.347 179.810 177.584 -0.201 0.000 1.191 169 A CA 2.158 54.002 52.037 -0.322 0.000 0.623 169 A CB -1.702 16.841 19.000 -0.761 0.000 0.826 169 A HN 0.558 nan 8.150 nan 0.000 0.444 170 G N -0.647 108.016 108.800 -0.228 0.000 2.514 170 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.217 170 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.217 170 G C 1.672 176.408 174.900 -0.273 0.000 1.198 170 G CA 1.163 46.071 45.100 -0.319 0.000 0.780 170 G HN 0.369 nan 8.290 nan 0.000 0.565 171 R N -0.264 120.013 120.500 -0.371 0.000 2.162 171 R HA -0.204 4.135 4.340 -0.002 0.000 0.245 171 R C 2.172 178.412 176.300 -0.101 0.000 1.129 171 R CA 1.811 57.732 56.100 -0.299 0.000 0.940 171 R CB -1.590 28.526 30.300 -0.308 0.000 0.875 171 R HN 0.534 nan 8.270 nan 0.000 0.437 172 Y N 1.244 121.448 120.300 -0.160 0.000 2.053 172 Y HA -0.232 4.317 4.550 -0.002 0.000 0.277 172 Y C 2.376 178.253 175.900 -0.038 0.000 1.159 172 Y CA 1.947 59.995 58.100 -0.086 0.000 1.125 172 Y CB -0.615 37.793 38.460 -0.087 0.000 0.969 172 Y HN 0.015 nan 8.280 nan 0.000 0.492 173 L N -0.487 120.772 121.223 0.061 0.000 2.043 173 L HA -0.311 4.028 4.340 -0.002 0.000 0.212 173 L C 2.475 179.361 176.870 0.027 0.000 1.075 173 L CA 1.457 56.314 54.840 0.029 0.000 0.752 173 L CB -0.691 41.397 42.059 0.049 0.000 0.891 173 L HN 0.345 nan 8.230 nan 0.000 0.432 174 I N -0.093 120.444 120.570 -0.054 0.000 2.163 174 I HA -0.268 3.901 4.170 -0.002 0.000 0.240 174 I C 2.278 178.351 176.117 -0.075 0.000 1.081 174 I CA 1.564 62.819 61.300 -0.075 0.000 1.353 174 I CB -0.557 37.360 38.000 -0.139 0.000 1.054 174 I HN 0.333 nan 8.210 nan 0.000 0.407 175 E N 0.224 120.359 120.200 -0.109 0.000 2.401 175 E HA -0.165 4.184 4.350 -0.002 0.000 0.199 175 E C 2.005 178.521 176.600 -0.140 0.000 1.023 175 E CA 0.412 56.744 56.400 -0.113 0.000 0.859 175 E CB 0.100 29.731 29.700 -0.115 0.000 0.780 175 E HN 0.247 nan 8.360 nan 0.000 0.523 176 R N -0.870 119.534 120.500 -0.161 0.000 2.276 176 R HA 0.052 4.391 4.340 -0.002 0.000 0.196 176 R C 1.159 177.393 176.300 -0.110 0.000 0.961 176 R CA 0.857 56.867 56.100 -0.150 0.000 1.024 176 R CB 0.863 31.068 30.300 -0.157 0.000 0.940 176 R HN 0.310 nan 8.270 nan 0.000 0.480 177 G N 0.488 109.247 108.800 -0.069 0.000 2.175 177 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.182 177 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.182 177 G C -0.136 174.736 174.900 -0.048 0.000 1.003 177 G CA -0.475 44.601 45.100 -0.040 0.000 0.666 177 G HN 0.334 nan 8.290 nan 0.000 0.506 178 H N 0.079 119.188 119.070 0.066 0.000 2.487 178 H HA 0.560 5.115 4.556 -0.002 0.000 0.333 178 H C 1.001 176.325 175.328 -0.007 0.000 1.114 178 H CA -0.031 56.062 56.048 0.075 0.000 1.310 178 H CB 1.279 31.065 29.762 0.039 0.000 1.462 178 H HN 0.206 nan 8.280 nan 0.000 0.516 179 R N 1.134 121.717 120.500 0.138 0.000 2.526 179 R HA 0.088 4.427 4.340 -0.002 0.000 0.346 179 R C -0.412 175.959 176.300 0.118 0.000 0.926 179 R CA 0.068 56.151 56.100 -0.028 0.000 1.147 179 R CB 1.054 31.125 30.300 -0.382 0.000 1.629 179 R HN 0.624 nan 8.270 nan 0.000 0.516 180 E N 1.466 121.802 120.200 0.227 0.000 2.346 180 E HA 0.355 4.704 4.350 -0.002 0.000 0.239 180 E C -1.122 175.579 176.600 0.167 0.000 0.943 180 E CA -0.167 56.423 56.400 0.317 0.000 0.751 180 E CB 1.313 31.231 29.700 0.364 0.000 1.241 180 E HN 0.044 nan 8.360 nan 0.000 0.423 181 I N 1.188 121.886 120.570 0.213 0.000 2.530 181 I HA 0.544 4.713 4.170 -0.002 0.000 0.297 181 I C 0.587 176.798 176.117 0.156 0.000 1.011 181 I CA -0.662 60.719 61.300 0.134 0.000 1.107 181 I CB 2.132 40.293 38.000 0.268 0.000 1.285 181 I HN 0.346 nan 8.210 nan 0.000 0.436 182 G N 3.209 111.987 108.800 -0.036 0.000 2.511 182 G HA2 0.703 4.662 3.960 -0.002 0.000 0.318 182 G HA3 0.703 4.662 3.960 -0.002 0.000 0.318 182 G C -1.740 173.114 174.900 -0.076 0.000 1.210 182 G CA -0.666 44.399 45.100 -0.058 0.000 0.969 182 G HN 0.480 nan 8.290 nan 0.000 0.484 183 V N 0.664 120.509 119.914 -0.115 0.000 2.733 183 V HA 0.656 4.775 4.120 -0.002 0.000 0.306 183 V C -1.294 174.643 176.094 -0.262 0.000 1.084 183 V CA -0.878 61.246 62.300 -0.294 0.000 0.905 183 V CB 1.712 33.244 31.823 -0.485 0.000 1.010 183 V HN 0.624 nan 8.190 nan 0.000 0.424 184 I N 9.370 129.725 120.570 -0.359 0.000 2.460 184 I HA 0.442 4.611 4.170 -0.002 0.000 0.277 184 I C -2.334 173.539 176.117 -0.406 0.000 1.057 184 I CA -1.655 59.463 61.300 -0.304 0.000 1.179 184 I CB 1.910 39.752 38.000 -0.263 0.000 1.329 184 I HN 0.522 nan 8.210 nan 0.000 0.478 185 P HA 0.316 nan 4.420 nan 0.000 0.281 185 P C 0.064 177.107 177.300 -0.429 0.000 1.281 185 P CA -0.199 62.671 63.100 -0.384 0.000 0.811 185 P CB 1.164 32.714 31.700 -0.250 0.000 1.154 186 G N -0.400 108.076 108.800 -0.540 0.000 2.531 186 G HA2 0.497 4.455 3.960 -0.002 0.000 0.313 186 G HA3 0.497 4.455 3.960 -0.002 0.000 0.313 186 G C -2.649 171.996 174.900 -0.425 0.000 1.238 186 G CA -1.960 42.629 45.100 -0.852 0.000 0.994 186 G HN 0.306 nan 8.290 nan 0.000 0.493 187 P HA -0.011 nan 4.420 nan 0.000 0.259 187 P C 0.917 178.195 177.300 -0.037 0.000 1.163 187 P CA 0.237 63.272 63.100 -0.108 0.000 0.760 187 P CB 0.381 32.077 31.700 -0.007 0.000 0.762 188 L N 2.415 123.623 121.223 -0.024 0.000 2.551 188 L HA -0.114 4.225 4.340 -0.002 0.000 0.228 188 L C 1.286 178.181 176.870 0.043 0.000 1.153 188 L CA 1.298 56.143 54.840 0.009 0.000 0.851 188 L CB -0.651 41.411 42.059 0.006 0.000 0.959 188 L HN 0.366 nan 8.230 nan 0.000 0.451 189 E N -0.256 119.976 120.200 0.054 0.000 2.476 189 E HA 0.082 4.431 4.350 -0.002 0.000 0.191 189 E C 0.089 176.762 176.600 0.121 0.000 1.064 189 E CA 0.111 56.558 56.400 0.078 0.000 0.866 189 E CB 0.257 29.999 29.700 0.069 0.000 0.952 189 E HN 0.303 nan 8.360 nan 0.000 0.492 190 R N -0.374 120.204 120.500 0.131 0.000 2.803 190 R HA 0.294 4.633 4.340 -0.002 0.000 0.276 190 R C 0.627 177.021 176.300 0.158 0.000 0.978 190 R CA -0.589 55.621 56.100 0.183 0.000 0.939 190 R CB 0.801 31.238 30.300 0.229 0.000 1.179 190 R HN -0.102 nan 8.270 nan 0.000 0.472 191 N N 0.153 118.960 118.700 0.178 0.000 2.039 191 N HA -0.177 4.562 4.740 -0.002 0.000 0.193 191 N C 1.198 176.769 175.510 0.102 0.000 1.044 191 N CA 2.529 55.664 53.050 0.142 0.000 0.847 191 N CB -0.108 38.479 38.487 0.167 0.000 1.030 191 N HN 0.703 nan 8.380 nan 0.000 0.422 192 T N -3.399 111.199 114.554 0.074 0.000 2.918 192 T HA -0.002 4.347 4.350 -0.002 0.000 0.271 192 T C 1.623 176.361 174.700 0.063 0.000 1.104 192 T CA 1.113 63.203 62.100 -0.016 0.000 1.114 192 T CB -0.864 67.904 68.868 -0.166 0.000 0.855 192 T HN 0.291 nan 8.240 nan 0.000 0.518 193 G N 1.247 110.115 108.800 0.112 0.000 2.558 193 G HA2 0.385 4.344 3.960 -0.002 0.000 0.218 193 G HA3 0.385 4.344 3.960 -0.002 0.000 0.218 193 G C 1.842 176.748 174.900 0.011 0.000 1.567 193 G CA 0.301 45.411 45.100 0.016 0.000 0.950 193 G HN 0.514 nan 8.290 nan 0.000 0.517 194 A N 0.516 123.359 122.820 0.039 0.000 1.927 194 A HA -0.006 4.313 4.320 -0.002 0.000 0.220 194 A C 2.620 180.268 177.584 0.106 0.000 1.185 194 A CA 2.614 54.689 52.037 0.064 0.000 0.639 194 A CB -1.288 17.754 19.000 0.071 0.000 0.820 194 A HN 0.788 nan 8.150 nan 0.000 0.451 195 G N -1.112 107.759 108.800 0.119 0.000 2.422 195 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.218 195 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.218 195 G C 1.777 176.783 174.900 0.176 0.000 1.146 195 G CA 0.888 46.094 45.100 0.176 0.000 0.769 195 G HN 0.590 nan 8.290 nan 0.000 0.547 196 R N -0.766 119.801 120.500 0.112 0.000 2.093 196 R HA 0.128 4.467 4.340 -0.002 0.000 0.224 196 R C 2.429 178.868 176.300 0.231 0.000 1.101 196 R CA 0.681 56.873 56.100 0.153 0.000 0.979 196 R CB -0.426 29.889 30.300 0.025 0.000 0.877 196 R HN 0.349 nan 8.270 nan 0.000 0.441 197 L N 0.830 122.150 121.223 0.161 0.000 2.042 197 L HA -0.122 4.217 4.340 -0.002 0.000 0.210 197 L C 2.192 179.199 176.870 0.228 0.000 1.076 197 L CA 2.026 56.976 54.840 0.183 0.000 0.749 197 L CB -0.501 41.608 42.059 0.085 0.000 0.893 197 L HN 0.120 nan 8.230 nan 0.000 0.432 198 A N -0.734 122.183 122.820 0.162 0.000 1.929 198 A HA 0.023 4.342 4.320 -0.002 0.000 0.216 198 A C 2.322 179.846 177.584 -0.100 0.000 1.176 198 A CA 1.213 53.337 52.037 0.145 0.000 0.628 198 A CB -1.480 17.673 19.000 0.255 0.000 0.816 198 A HN 0.527 nan 8.150 nan 0.000 0.444 199 G N -1.017 107.527 108.800 -0.425 0.000 2.418 199 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.217 199 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.217 199 G C 1.462 176.211 174.900 -0.253 0.000 1.158 199 G CA 1.174 45.661 45.100 -1.021 0.000 0.771 199 G HN 0.506 nan 8.290 nan 0.000 0.545 200 F N 0.633 120.495 119.950 -0.147 0.000 2.102 200 F HA 0.017 4.542 4.527 -0.002 0.000 0.298 200 F C 2.594 178.378 175.800 -0.026 0.000 1.105 200 F CA 1.869 59.825 58.000 -0.073 0.000 1.239 200 F CB -0.075 38.985 39.000 0.099 0.000 0.991 200 F HN 0.130 nan 8.300 nan 0.000 0.474 201 M N 1.139 120.854 119.600 0.192 0.000 2.159 201 M HA -0.175 4.303 4.480 -0.002 0.000 0.263 201 M C 2.160 178.448 176.300 -0.019 0.000 1.063 201 M CA 2.048 57.399 55.300 0.085 0.000 1.110 201 M CB -0.538 32.173 32.600 0.186 0.000 1.374 201 M HN 0.260 nan 8.290 nan 0.000 0.411 202 K N -0.265 120.152 120.400 0.027 0.000 2.026 202 K HA -0.057 4.261 4.320 -0.002 0.000 0.208 202 K C 1.846 178.498 176.600 0.088 0.000 1.048 202 K CA 1.859 58.213 56.287 0.111 0.000 0.929 202 K CB -0.726 31.912 32.500 0.231 0.000 0.713 202 K HN 0.199 nan 8.250 nan 0.000 0.439 203 A N 1.302 124.120 122.820 -0.003 0.000 1.908 203 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 203 A C 2.225 179.654 177.584 -0.257 0.000 1.181 203 A CA 1.918 53.800 52.037 -0.258 0.000 0.627 203 A CB -0.558 18.012 19.000 -0.718 0.000 0.818 203 A HN 0.385 nan 8.150 nan 0.000 0.445 204 M N -0.204 119.200 119.600 -0.327 0.000 2.065 204 M HA -0.166 4.313 4.480 -0.002 0.000 0.259 204 M C 1.988 178.214 176.300 -0.125 0.000 1.071 204 M CA 1.762 56.903 55.300 -0.265 0.000 1.109 204 M CB -1.785 30.650 32.600 -0.275 0.000 1.313 204 M HN 0.538 nan 8.290 nan 0.000 0.408 205 E N 0.026 120.187 120.200 -0.066 0.000 2.097 205 E HA -0.227 4.122 4.350 -0.002 0.000 0.196 205 E C 1.973 178.565 176.600 -0.013 0.000 1.000 205 E CA 1.181 57.570 56.400 -0.018 0.000 0.804 205 E CB -0.314 29.397 29.700 0.019 0.000 0.740 205 E HN 0.592 nan 8.360 nan 0.000 0.454 206 E N 0.083 120.284 120.200 0.001 0.000 2.160 206 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 206 E C 1.499 178.086 176.600 -0.023 0.000 0.991 206 E CA 0.943 57.355 56.400 0.021 0.000 0.810 206 E CB 0.009 29.754 29.700 0.075 0.000 0.742 206 E HN 0.183 nan 8.360 nan 0.000 0.466 207 A N -0.032 122.748 122.820 -0.068 0.000 2.379 207 A HA 0.159 4.478 4.320 -0.002 0.000 0.236 207 A C 0.746 178.281 177.584 -0.083 0.000 1.272 207 A CA -0.155 51.830 52.037 -0.088 0.000 0.886 207 A CB 0.041 18.962 19.000 -0.132 0.000 0.962 207 A HN 0.230 nan 8.150 nan 0.000 0.504 208 M N -0.770 118.795 119.600 -0.059 0.000 2.653 208 M HA -0.167 4.312 4.480 -0.002 0.000 0.203 208 M C -0.588 175.676 176.300 -0.061 0.000 0.502 208 M CA 0.816 56.086 55.300 -0.050 0.000 0.601 208 M CB -1.866 30.706 32.600 -0.047 0.000 2.228 208 M HN 0.370 nan 8.290 nan 0.000 0.711 209 I N 2.043 122.571 120.570 -0.071 0.000 2.428 209 I HA 0.345 4.514 4.170 -0.002 0.000 0.296 209 I C 0.729 176.831 176.117 -0.026 0.000 0.985 209 I CA -0.569 60.694 61.300 -0.061 0.000 1.260 209 I CB 1.759 39.708 38.000 -0.085 0.000 1.389 209 I HN 0.065 nan 8.210 nan 0.000 0.484 210 K N 6.131 126.532 120.400 0.002 0.000 2.535 210 K HA 0.402 4.721 4.320 -0.002 0.000 0.253 210 K C -1.238 175.392 176.600 0.051 0.000 0.953 210 K CA -0.633 55.664 56.287 0.017 0.000 0.863 210 K CB 1.281 33.778 32.500 -0.006 0.000 1.111 210 K HN 0.269 nan 8.250 nan 0.000 0.431 211 V N 5.093 125.066 119.914 0.099 0.000 2.427 211 V HA 0.193 4.312 4.120 -0.002 0.000 0.268 211 V C -1.850 174.285 176.094 0.068 0.000 1.046 211 V CA -1.369 61.034 62.300 0.171 0.000 0.970 211 V CB 0.550 32.538 31.823 0.275 0.000 1.001 211 V HN 0.664 nan 8.190 nan 0.000 0.476 212 P HA 0.104 nan 4.420 nan 0.000 0.268 212 P C 0.692 177.951 177.300 -0.069 0.000 1.204 212 P CA -0.234 62.738 63.100 -0.213 0.000 0.768 212 P CB 0.633 31.928 31.700 -0.675 0.000 0.842 213 E N 0.956 121.128 120.200 -0.046 0.000 2.265 213 E HA -0.175 4.174 4.350 -0.002 0.000 0.196 213 E C 1.101 177.722 176.600 0.036 0.000 0.996 213 E CA 1.392 57.800 56.400 0.013 0.000 0.832 213 E CB -0.735 28.967 29.700 0.003 0.000 0.756 213 E HN 0.347 nan 8.360 nan 0.000 0.491 214 S N -0.736 114.956 115.700 -0.014 0.000 2.555 214 S HA -0.051 4.418 4.470 -0.002 0.000 0.230 214 S C 0.559 175.339 174.600 0.299 0.000 0.978 214 S CA 0.194 58.431 58.200 0.062 0.000 0.934 214 S CB -0.309 62.870 63.200 -0.034 0.000 0.766 214 S HN 0.404 nan 8.310 nan 0.000 0.533 215 W N 2.049 123.337 121.300 -0.020 0.000 3.132 215 W HA 0.530 5.189 4.660 -0.002 0.000 0.364 215 W C 0.274 176.772 176.519 -0.035 0.000 1.129 215 W CA -1.631 55.695 57.345 -0.031 0.000 1.815 215 W CB 0.096 29.539 29.460 -0.028 0.000 1.099 215 W HN 0.234 nan 8.180 nan 0.000 0.605 216 I N 0.493 121.162 120.570 0.164 0.000 2.418 216 I HA 0.619 4.788 4.170 -0.002 0.000 0.287 216 I C -1.376 174.746 176.117 0.008 0.000 1.008 216 I CA -0.777 60.556 61.300 0.054 0.000 1.104 216 I CB 1.598 39.631 38.000 0.055 0.000 1.264 216 I HN -0.322 nan 8.210 nan 0.000 0.438 217 V N 5.728 125.614 119.914 -0.047 0.000 2.525 217 V HA 0.335 4.453 4.120 -0.002 0.000 0.299 217 V C 0.094 176.126 176.094 -0.103 0.000 1.034 217 V CA -0.647 61.619 62.300 -0.056 0.000 0.863 217 V CB 1.467 33.262 31.823 -0.047 0.000 0.999 217 V HN 0.732 nan 8.190 nan 0.000 0.423 218 Q N 2.108 121.853 119.800 -0.092 0.000 2.349 218 Q HA 0.424 4.763 4.340 -0.002 0.000 0.287 218 Q C 0.432 176.345 176.000 -0.145 0.000 1.044 218 Q CA 0.862 56.590 55.803 -0.126 0.000 0.918 218 Q CB 1.504 30.188 28.738 -0.091 0.000 1.242 218 Q HN 1.048 nan 8.270 nan 0.000 0.405 219 G N 0.832 109.502 108.800 -0.216 0.000 3.108 219 G HA2 0.473 4.432 3.960 -0.002 0.000 0.268 219 G HA3 0.473 4.432 3.960 -0.002 0.000 0.268 219 G C -0.792 173.952 174.900 -0.261 0.000 1.361 219 G CA -0.443 44.525 45.100 -0.221 0.000 1.047 219 G HN 0.661 nan 8.290 nan 0.000 0.540 220 D N -3.240 117.026 120.400 -0.224 0.000 2.562 220 D HA 0.213 4.852 4.640 -0.002 0.000 0.246 220 D C 0.450 176.708 176.300 -0.070 0.000 1.347 220 D CA -0.565 53.340 54.000 -0.158 0.000 0.800 220 D CB 0.021 40.808 40.800 -0.021 0.000 1.111 220 D HN 0.237 nan 8.370 nan 0.000 0.508 221 F N -0.129 119.776 119.950 -0.075 0.000 2.517 221 F HA -0.215 4.310 4.527 -0.002 0.000 0.434 221 F C 0.049 175.813 175.800 -0.060 0.000 0.564 221 F CA 0.408 58.346 58.000 -0.104 0.000 1.414 221 F CB -1.257 37.649 39.000 -0.157 0.000 2.009 221 F HN 0.034 nan 8.300 nan 0.000 0.274 222 E N 1.746 122.011 120.200 0.108 0.000 2.216 222 E HA 0.251 4.600 4.350 -0.002 0.000 0.279 222 E C -1.622 175.010 176.600 0.053 0.000 0.997 222 E CA -1.529 54.923 56.400 0.086 0.000 0.817 222 E CB 1.195 30.947 29.700 0.087 0.000 1.096 222 E HN -0.107 nan 8.360 nan 0.000 0.393 223 P HA -0.290 nan 4.420 nan 0.000 0.219 223 P C 1.259 178.592 177.300 0.053 0.000 1.158 223 P CA 1.617 64.743 63.100 0.043 0.000 0.895 223 P CB 0.362 32.076 31.700 0.022 0.000 0.792 224 E N 0.290 120.509 120.200 0.031 0.000 2.085 224 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 224 E C 2.041 178.681 176.600 0.066 0.000 0.994 224 E CA 2.167 58.584 56.400 0.029 0.000 0.801 224 E CB -0.806 28.887 29.700 -0.011 0.000 0.743 224 E HN 0.288 nan 8.360 nan 0.000 0.453 225 S N -0.713 115.006 115.700 0.031 0.000 2.399 225 S HA -0.087 4.381 4.470 -0.002 0.000 0.231 225 S C 2.163 176.763 174.600 0.000 0.000 1.022 225 S CA 0.966 59.170 58.200 0.006 0.000 0.983 225 S CB -0.872 62.307 63.200 -0.035 0.000 0.803 225 S HN 0.407 nan 8.310 nan 0.000 0.480 226 G N 0.213 109.020 108.800 0.012 0.000 2.404 226 G HA2 -0.135 3.823 3.960 -0.002 0.000 0.215 226 G HA3 -0.135 3.823 3.960 -0.002 0.000 0.215 226 G C 1.206 176.117 174.900 0.017 0.000 1.174 226 G CA 0.738 45.833 45.100 -0.010 0.000 0.780 226 G HN 0.529 nan 8.290 nan 0.000 0.537 227 Y N 1.698 121.968 120.300 -0.049 0.000 2.053 227 Y HA -0.252 4.297 4.550 -0.002 0.000 0.277 227 Y C 3.133 179.008 175.900 -0.042 0.000 1.159 227 Y CA 2.421 60.495 58.100 -0.043 0.000 1.125 227 Y CB -0.237 38.201 38.460 -0.036 0.000 0.969 227 Y HN 0.092 nan 8.280 nan 0.000 0.492 228 R N 0.160 120.792 120.500 0.219 0.000 2.096 228 R HA -0.204 4.135 4.340 -0.002 0.000 0.240 228 R C 2.573 178.867 176.300 -0.009 0.000 1.139 228 R CA 1.583 57.748 56.100 0.107 0.000 0.952 228 R CB -1.044 29.311 30.300 0.092 0.000 0.854 228 R HN 0.503 nan 8.270 nan 0.000 0.436 229 A N 0.529 123.329 122.820 -0.034 0.000 1.851 229 A HA -0.255 4.064 4.320 -0.002 0.000 0.216 229 A C 2.133 179.655 177.584 -0.103 0.000 1.195 229 A CA 1.855 53.850 52.037 -0.070 0.000 0.622 229 A CB -0.599 18.345 19.000 -0.093 0.000 0.831 229 A HN 0.244 nan 8.150 nan 0.000 0.444 230 M N -0.388 119.130 119.600 -0.138 0.000 2.088 230 M HA -0.255 4.223 4.480 -0.002 0.000 0.256 230 M C 2.178 178.375 176.300 -0.172 0.000 1.071 230 M CA 2.388 57.585 55.300 -0.171 0.000 1.097 230 M CB -0.965 31.512 32.600 -0.204 0.000 1.315 230 M HN 0.617 nan 8.290 nan 0.000 0.406 231 Q N -0.622 119.057 119.800 -0.202 0.000 1.998 231 Q HA -0.290 4.049 4.340 -0.002 0.000 0.209 231 Q C 2.216 178.165 176.000 -0.085 0.000 1.002 231 Q CA 2.598 58.304 55.803 -0.162 0.000 0.858 231 Q CB -0.336 28.317 28.738 -0.143 0.000 0.932 231 Q HN 0.633 nan 8.270 nan 0.000 0.416 232 Q N -0.232 119.535 119.800 -0.055 0.000 2.077 232 Q HA -0.223 4.116 4.340 -0.002 0.000 0.206 232 Q C 2.168 178.158 176.000 -0.016 0.000 0.989 232 Q CA 1.768 57.560 55.803 -0.019 0.000 0.853 232 Q CB -0.204 28.530 28.738 -0.006 0.000 0.907 232 Q HN 0.500 nan 8.270 nan 0.000 0.418 233 I N 0.297 120.831 120.570 -0.060 0.000 2.113 233 I HA -0.323 3.846 4.170 -0.002 0.000 0.238 233 I C 2.054 178.105 176.117 -0.111 0.000 1.070 233 I CA 1.223 62.462 61.300 -0.101 0.000 1.332 233 I CB -0.179 37.697 38.000 -0.206 0.000 1.044 233 I HN 0.184 nan 8.210 nan 0.000 0.402 234 L N -0.777 120.373 121.223 -0.122 0.000 2.376 234 L HA -0.057 4.281 4.340 -0.002 0.000 0.219 234 L C 2.064 178.913 176.870 -0.035 0.000 1.133 234 L CA 0.493 55.276 54.840 -0.095 0.000 0.816 234 L CB -0.512 41.484 42.059 -0.105 0.000 0.933 234 L HN 0.048 nan 8.230 nan 0.000 0.449 235 S N -0.248 115.438 115.700 -0.024 0.000 2.786 235 S HA 0.021 4.490 4.470 -0.002 0.000 0.223 235 S C 0.528 175.151 174.600 0.039 0.000 0.956 235 S CA 0.023 58.225 58.200 0.003 0.000 0.961 235 S CB -0.382 62.816 63.200 -0.003 0.000 0.784 235 S HN 0.496 nan 8.310 nan 0.000 0.519 236 Q N 0.257 120.098 119.800 0.068 0.000 2.359 236 Q HA 0.485 4.824 4.340 -0.002 0.000 0.275 236 Q C -2.060 174.024 176.000 0.139 0.000 1.082 236 Q CA -2.026 53.845 55.803 0.114 0.000 0.849 236 Q CB 0.688 29.520 28.738 0.156 0.000 1.377 236 Q HN -0.062 nan 8.270 nan 0.000 0.452 237 P HA -0.269 nan 4.420 nan 0.000 0.214 237 P C -0.239 177.199 177.300 0.231 0.000 1.169 237 P CA 1.607 64.794 63.100 0.146 0.000 0.908 237 P CB -0.024 31.748 31.700 0.121 0.000 0.791 238 H N 0.422 119.593 119.070 0.167 0.000 2.488 238 H HA 0.404 4.959 4.556 -0.002 0.000 0.322 238 H C 0.222 175.835 175.328 0.474 0.000 1.078 238 H CA -1.032 55.166 56.048 0.251 0.000 1.260 238 H CB 0.758 30.631 29.762 0.185 0.000 1.425 238 H HN 0.058 nan 8.280 nan 0.000 0.471 239 R N 4.427 125.119 120.500 0.320 0.000 2.807 239 R HA 0.545 4.883 4.340 -0.002 0.000 0.276 239 R C -3.105 172.984 176.300 -0.352 0.000 0.979 239 R CA -2.180 53.910 56.100 -0.017 0.000 0.928 239 R CB 1.472 31.721 30.300 -0.085 0.000 1.191 239 R HN 0.340 nan 8.270 nan 0.000 0.471 240 P HA 0.079 nan 4.420 nan 0.000 0.275 240 P C 0.115 177.228 177.300 -0.311 0.000 1.266 240 P CA -0.381 62.196 63.100 -0.872 0.000 0.793 240 P CB 0.808 31.771 31.700 -1.229 0.000 1.074 241 T N -4.251 110.239 114.554 -0.107 0.000 3.023 241 T HA 0.581 4.930 4.350 -0.002 0.000 0.253 241 T C 0.373 175.056 174.700 -0.029 0.000 1.038 241 T CA 0.087 62.209 62.100 0.038 0.000 0.962 241 T CB -0.198 68.821 68.868 0.251 0.000 1.018 241 T HN 0.627 nan 8.240 nan 0.000 0.521 242 A N 0.413 123.144 122.820 -0.149 0.000 2.574 242 A HA 0.716 5.035 4.320 -0.002 0.000 0.297 242 A C -1.486 175.998 177.584 -0.166 0.000 1.062 242 A CA -0.698 51.190 52.037 -0.249 0.000 0.686 242 A CB 1.895 20.570 19.000 -0.541 0.000 1.285 242 A HN 0.297 nan 8.150 nan 0.000 0.403 243 V N 1.826 121.668 119.914 -0.120 0.000 2.638 243 V HA 0.562 4.681 4.120 -0.002 0.000 0.306 243 V C -1.224 174.886 176.094 0.026 0.000 1.052 243 V CA -0.459 61.791 62.300 -0.083 0.000 0.885 243 V CB 1.771 33.509 31.823 -0.142 0.000 0.999 243 V HN 0.902 nan 8.190 nan 0.000 0.424 244 F N 5.076 124.910 119.950 -0.194 0.000 2.404 244 F HA 0.593 5.118 4.527 -0.002 0.000 0.354 244 F C -0.124 175.535 175.800 -0.234 0.000 1.122 244 F CA -1.450 56.419 58.000 -0.220 0.000 1.080 244 F CB 0.874 39.604 39.000 -0.451 0.000 1.131 244 F HN 0.554 nan 8.300 nan 0.000 0.471 245 C N 6.976 126.023 119.300 -0.422 0.000 2.251 245 C HA 0.472 4.930 4.460 -0.002 0.000 0.323 245 C C 1.788 176.396 174.990 -0.637 0.000 1.241 245 C CA 0.133 58.845 59.018 -0.510 0.000 1.601 245 C CB -0.501 27.136 27.740 -0.172 0.000 2.251 245 C HN 1.097 nan 8.230 nan 0.000 0.488 246 G N 4.037 112.359 108.800 -0.798 0.000 2.657 246 G HA2 0.180 4.138 3.960 -0.002 0.000 0.224 246 G HA3 0.180 4.138 3.960 -0.002 0.000 0.224 246 G C 0.704 175.540 174.900 -0.106 0.000 1.086 246 G CA 1.088 45.879 45.100 -0.515 0.000 0.730 246 G HN 1.221 nan 8.290 nan 0.000 0.602 247 G N -1.836 106.956 108.800 -0.013 0.000 2.742 247 G HA2 0.440 4.398 3.960 -0.002 0.000 0.296 247 G HA3 0.440 4.398 3.960 -0.002 0.000 0.296 247 G C -0.236 174.734 174.900 0.116 0.000 1.436 247 G CA -0.002 45.172 45.100 0.123 0.000 0.928 247 G HN -0.111 nan 8.290 nan 0.000 0.520 248 D N 0.667 121.141 120.400 0.123 0.000 2.092 248 D HA -0.136 4.502 4.640 -0.002 0.000 0.193 248 D C 2.608 179.091 176.300 0.306 0.000 0.994 248 D CA 0.834 54.931 54.000 0.162 0.000 0.828 248 D CB 0.172 40.997 40.800 0.042 0.000 0.963 248 D HN 0.293 nan 8.370 nan 0.000 0.450 249 I N 0.549 121.260 120.570 0.234 0.000 2.208 249 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 249 I C 2.426 178.623 176.117 0.133 0.000 1.097 249 I CA 1.011 62.435 61.300 0.207 0.000 1.363 249 I CB -0.857 37.224 38.000 0.136 0.000 1.051 249 I HN 0.120 nan 8.210 nan 0.000 0.413 250 M N 0.136 119.802 119.600 0.109 0.000 2.175 250 M HA -0.155 4.324 4.480 -0.002 0.000 0.264 250 M C 2.447 178.774 176.300 0.045 0.000 1.063 250 M CA 1.811 57.139 55.300 0.047 0.000 1.119 250 M CB -0.330 32.260 32.600 -0.017 0.000 1.377 250 M HN 0.254 nan 8.290 nan 0.000 0.415 251 A N 0.681 123.556 122.820 0.090 0.000 1.902 251 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 251 A C 2.143 179.793 177.584 0.109 0.000 1.181 251 A CA 1.995 54.092 52.037 0.101 0.000 0.623 251 A CB -0.792 18.308 19.000 0.167 0.000 0.818 251 A HN 0.661 nan 8.150 nan 0.000 0.443 252 M N -0.100 119.580 119.600 0.134 0.000 2.149 252 M HA -0.046 4.433 4.480 -0.002 0.000 0.261 252 M C 1.853 178.099 176.300 -0.090 0.000 1.064 252 M CA 2.259 57.461 55.300 -0.164 0.000 1.102 252 M CB -0.570 31.711 32.600 -0.533 0.000 1.369 252 M HN 0.203 nan 8.290 nan 0.000 0.408 253 G N -0.434 108.362 108.800 -0.006 0.000 2.421 253 G HA2 0.027 3.986 3.960 -0.002 0.000 0.217 253 G HA3 0.027 3.986 3.960 -0.002 0.000 0.217 253 G C 1.555 176.479 174.900 0.040 0.000 1.143 253 G CA 0.634 45.767 45.100 0.054 0.000 0.784 253 G HN 0.665 nan 8.290 nan 0.000 0.541 254 A N 0.159 122.974 122.820 -0.010 0.000 2.015 254 A HA 0.175 4.494 4.320 -0.002 0.000 0.219 254 A C 2.269 179.809 177.584 -0.073 0.000 1.163 254 A CA 0.974 52.971 52.037 -0.066 0.000 0.646 254 A CB -0.234 18.728 19.000 -0.064 0.000 0.806 254 A HN 0.294 nan 8.150 nan 0.000 0.448 255 L N -0.659 120.545 121.223 -0.033 0.000 2.005 255 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 255 L C 2.795 179.643 176.870 -0.038 0.000 1.072 255 L CA 1.692 56.516 54.840 -0.027 0.000 0.744 255 L CB -1.363 40.691 42.059 -0.009 0.000 0.895 255 L HN 0.615 nan 8.230 nan 0.000 0.433 256 C N -0.505 118.787 119.300 -0.014 0.000 2.401 256 C HA -0.228 4.231 4.460 -0.002 0.000 0.276 256 C C 2.998 177.991 174.990 0.005 0.000 1.233 256 C CA 1.005 60.045 59.018 0.037 0.000 1.753 256 C CB -1.163 26.646 27.740 0.116 0.000 2.029 256 C HN 0.564 nan 8.230 nan 0.000 0.478 257 A N 0.361 123.070 122.820 -0.185 0.000 1.898 257 A HA 0.168 4.486 4.320 -0.002 0.000 0.216 257 A C 2.536 179.972 177.584 -0.246 0.000 1.181 257 A CA 2.238 53.975 52.037 -0.500 0.000 0.620 257 A CB -1.225 17.163 19.000 -1.020 0.000 0.819 257 A HN 0.924 nan 8.150 nan 0.000 0.442 258 A N 0.164 122.881 122.820 -0.172 0.000 1.883 258 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 258 A C 1.835 179.378 177.584 -0.069 0.000 1.186 258 A CA 2.264 54.234 52.037 -0.111 0.000 0.624 258 A CB -0.899 18.051 19.000 -0.083 0.000 0.822 258 A HN 0.593 nan 8.150 nan 0.000 0.444 259 D N -0.562 119.810 120.400 -0.047 0.000 2.104 259 D HA -0.189 4.450 4.640 -0.002 0.000 0.194 259 D C 1.859 178.152 176.300 -0.012 0.000 0.994 259 D CA 1.756 55.745 54.000 -0.019 0.000 0.830 259 D CB -0.184 40.614 40.800 -0.003 0.000 0.959 259 D HN 0.631 nan 8.370 nan 0.000 0.452 260 E N -0.784 119.410 120.200 -0.010 0.000 2.204 260 E HA -0.117 4.232 4.350 -0.002 0.000 0.195 260 E C 1.611 178.208 176.600 -0.005 0.000 0.990 260 E CA 0.663 57.071 56.400 0.014 0.000 0.821 260 E CB -0.068 29.677 29.700 0.076 0.000 0.750 260 E HN 0.524 nan 8.360 nan 0.000 0.477 261 M N -0.528 119.050 119.600 -0.037 0.000 2.505 261 M HA 0.169 4.648 4.480 -0.002 0.000 0.230 261 M C 1.037 177.323 176.300 -0.022 0.000 1.153 261 M CA 0.404 55.684 55.300 -0.034 0.000 0.997 261 M CB 0.684 33.248 32.600 -0.060 0.000 1.606 261 M HN 0.199 nan 8.290 nan 0.000 0.481 262 G N 1.462 110.252 108.800 -0.016 0.000 2.166 262 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.260 262 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.260 262 G C -0.180 174.713 174.900 -0.012 0.000 0.986 262 G CA -0.188 44.906 45.100 -0.009 0.000 0.683 262 G HN 0.333 nan 8.290 nan 0.000 0.527 263 L N 0.717 121.926 121.223 -0.023 0.000 2.349 263 L HA 0.512 4.851 4.340 -0.002 0.000 0.275 263 L C 1.070 177.930 176.870 -0.016 0.000 1.115 263 L CA -0.557 54.269 54.840 -0.023 0.000 0.820 263 L CB 0.969 43.004 42.059 -0.040 0.000 1.135 263 L HN 0.151 nan 8.230 nan 0.000 0.445 264 R N 2.127 122.623 120.500 -0.007 0.000 2.410 264 R HA 0.595 4.934 4.340 -0.002 0.000 0.288 264 R C -1.277 175.025 176.300 0.003 0.000 1.051 264 R CA -0.522 55.578 56.100 0.001 0.000 1.021 264 R CB 1.504 31.809 30.300 0.007 0.000 1.032 264 R HN 0.353 nan 8.270 nan 0.000 0.481 265 V N 5.491 125.410 119.914 0.009 0.000 2.531 265 V HA 0.251 4.370 4.120 -0.002 0.000 0.301 265 V C -1.682 174.428 176.094 0.027 0.000 1.034 265 V CA -1.253 61.055 62.300 0.014 0.000 0.865 265 V CB 2.129 33.958 31.823 0.009 0.000 0.995 265 V HN 0.701 nan 8.190 nan 0.000 0.424 266 P HA 0.070 nan 4.420 nan 0.000 0.255 266 P C 0.746 178.071 177.300 0.043 0.000 1.248 266 P CA 0.164 63.288 63.100 0.040 0.000 0.807 266 P CB 0.582 32.317 31.700 0.058 0.000 1.150 267 Q N 0.115 119.935 119.800 0.033 0.000 2.181 267 Q HA -0.143 4.196 4.340 -0.002 0.000 0.205 267 Q C 1.548 177.565 176.000 0.028 0.000 0.980 267 Q CA 1.641 57.462 55.803 0.031 0.000 0.862 267 Q CB -0.589 28.163 28.738 0.023 0.000 0.905 267 Q HN 0.302 nan 8.270 nan 0.000 0.429 268 D N -0.963 119.448 120.400 0.018 0.000 2.431 268 D HA 0.085 4.723 4.640 -0.002 0.000 0.235 268 D C -0.048 176.255 176.300 0.006 0.000 0.980 268 D CA 0.622 54.629 54.000 0.010 0.000 0.912 268 D CB 0.926 41.725 40.800 -0.002 0.000 1.056 268 D HN 0.083 nan 8.370 nan 0.000 0.494 269 V N -0.477 119.434 119.914 -0.006 0.000 2.841 269 V HA 0.556 4.675 4.120 -0.002 0.000 0.310 269 V C -0.116 175.968 176.094 -0.018 0.000 1.090 269 V CA -0.980 61.302 62.300 -0.030 0.000 0.930 269 V CB 2.127 33.907 31.823 -0.071 0.000 1.014 269 V HN -0.220 nan 8.190 nan 0.000 0.425 270 S N 2.918 118.593 115.700 -0.042 0.000 2.578 270 S HA 0.851 5.320 4.470 -0.002 0.000 0.283 270 S C -0.878 173.688 174.600 -0.057 0.000 1.195 270 S CA -0.445 57.731 58.200 -0.040 0.000 1.050 270 S CB 1.360 64.500 63.200 -0.101 0.000 1.012 270 S HN 0.648 nan 8.310 nan 0.000 0.511 271 L N 3.543 124.762 121.223 -0.006 0.000 2.410 271 L HA 0.654 4.992 4.340 -0.002 0.000 0.270 271 L C -1.069 175.836 176.870 0.057 0.000 0.983 271 L CA -0.474 54.374 54.840 0.014 0.000 0.822 271 L CB 1.480 43.551 42.059 0.021 0.000 1.285 271 L HN 0.709 nan 8.230 nan 0.000 0.409 272 I N 3.127 123.759 120.570 0.102 0.000 2.509 272 I HA 0.735 4.904 4.170 -0.002 0.000 0.293 272 I C 0.113 176.363 176.117 0.222 0.000 1.020 272 I CA -0.248 61.129 61.300 0.128 0.000 1.088 272 I CB 1.949 40.017 38.000 0.113 0.000 1.267 272 I HN 0.699 nan 8.210 nan 0.000 0.430 273 G N 5.136 114.033 108.800 0.161 0.000 2.890 273 G HA2 0.448 4.406 3.960 -0.002 0.000 0.189 273 G HA3 0.448 4.406 3.960 -0.002 0.000 0.189 273 G C -2.014 173.075 174.900 0.316 0.000 1.342 273 G CA -0.191 45.028 45.100 0.198 0.000 1.026 273 G HN 0.512 nan 8.290 nan 0.000 0.579 274 Y N -0.697 119.666 120.300 0.104 0.000 2.314 274 Y HA 0.428 4.976 4.550 -0.002 0.000 0.317 274 Y C -0.566 175.345 175.900 0.018 0.000 1.234 274 Y CA -0.924 57.238 58.100 0.104 0.000 1.111 274 Y CB 1.663 40.241 38.460 0.197 0.000 1.283 274 Y HN 0.625 nan 8.280 nan 0.000 0.418 275 D N 1.777 122.419 120.400 0.402 0.000 3.577 275 D HA -0.151 4.488 4.640 -0.002 0.000 0.184 275 D C -0.481 175.862 176.300 0.072 0.000 0.467 275 D CA 1.051 55.197 54.000 0.243 0.000 0.751 275 D CB -0.745 40.139 40.800 0.142 0.000 1.577 275 D HN 0.490 nan 8.370 nan 0.000 0.505 276 N N 0.913 119.632 118.700 0.032 0.000 2.681 276 N HA -0.159 4.580 4.740 -0.002 0.000 0.259 276 N C -0.907 174.616 175.510 0.022 0.000 1.066 276 N CA 0.702 53.761 53.050 0.014 0.000 0.717 276 N CB -1.219 37.354 38.487 0.143 0.000 0.885 276 N HN 0.222 nan 8.380 nan 0.000 0.547 277 V N 2.337 122.239 119.914 -0.021 0.000 2.843 277 V HA 0.074 4.192 4.120 -0.002 0.000 0.305 277 V C 2.195 178.288 176.094 -0.002 0.000 1.065 277 V CA 0.022 62.326 62.300 0.007 0.000 1.116 277 V CB 1.009 32.850 31.823 0.031 0.000 0.968 277 V HN 0.533 nan 8.190 nan 0.000 0.487 278 R N 2.792 123.313 120.500 0.036 0.000 2.208 278 R HA -0.209 4.130 4.340 -0.002 0.000 0.262 278 R C 1.008 177.359 176.300 0.084 0.000 1.166 278 R CA 2.273 58.407 56.100 0.055 0.000 0.987 278 R CB -0.168 30.168 30.300 0.060 0.000 0.887 278 R HN 0.947 nan 8.270 nan 0.000 0.459 279 N N -1.804 116.958 118.700 0.103 0.000 2.416 279 N HA 0.166 4.905 4.740 -0.002 0.000 0.267 279 N C 0.546 176.111 175.510 0.092 0.000 1.294 279 N CA 0.163 53.335 53.050 0.204 0.000 0.891 279 N CB 1.097 39.773 38.487 0.315 0.000 1.238 279 N HN -0.013 nan 8.380 nan 0.000 0.508 280 A N 1.412 124.038 122.820 -0.323 0.000 2.066 280 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 280 A C 2.286 179.593 177.584 -0.462 0.000 1.157 280 A CA 0.514 51.941 52.037 -1.016 0.000 0.670 280 A CB -0.401 18.101 19.000 -0.830 0.000 0.804 280 A HN 0.262 nan 8.150 nan 0.000 0.453 281 R N -0.986 119.337 120.500 -0.294 0.000 2.148 281 R HA -0.129 4.210 4.340 -0.002 0.000 0.227 281 R C 0.300 176.382 176.300 -0.363 0.000 1.103 281 R CA 1.344 57.215 56.100 -0.382 0.000 0.983 281 R CB -0.292 29.645 30.300 -0.604 0.000 0.874 281 R HN 0.591 nan 8.270 nan 0.000 0.451 282 Y N -0.783 119.577 120.300 0.100 0.000 2.571 282 Y HA 0.201 4.750 4.550 -0.002 0.000 0.275 282 Y C 0.100 176.170 175.900 0.284 0.000 1.179 282 Y CA -0.729 57.463 58.100 0.153 0.000 1.242 282 Y CB -0.028 38.506 38.460 0.122 0.000 1.126 282 Y HN -0.193 nan 8.280 nan 0.000 0.524 283 F N 0.216 120.225 119.950 0.099 0.000 2.440 283 F HA 0.254 4.780 4.527 -0.002 0.000 0.323 283 F C 0.999 176.834 175.800 0.059 0.000 1.192 283 F CA -0.605 57.438 58.000 0.073 0.000 1.252 283 F CB 0.532 39.558 39.000 0.043 0.000 1.214 283 F HN -0.338 nan 8.300 nan 0.000 0.578 284 T N 4.130 118.796 114.554 0.186 0.000 2.864 284 T HA 0.391 4.740 4.350 -0.002 0.000 0.310 284 T C -2.352 172.403 174.700 0.092 0.000 1.040 284 T CA -1.341 60.829 62.100 0.117 0.000 0.977 284 T CB 0.746 69.656 68.868 0.070 0.000 0.976 284 T HN 0.196 nan 8.240 nan 0.000 0.459 285 P HA 0.378 nan 4.420 nan 0.000 0.272 285 P C -0.647 176.717 177.300 0.107 0.000 1.240 285 P CA -0.656 62.495 63.100 0.086 0.000 0.791 285 P CB 0.386 32.123 31.700 0.062 0.000 0.978 286 A N 1.811 124.666 122.820 0.058 0.000 2.537 286 A HA 0.118 4.437 4.320 -0.002 0.000 0.260 286 A C 0.147 177.731 177.584 -0.001 0.000 1.082 286 A CA -0.160 51.881 52.037 0.007 0.000 0.765 286 A CB -1.026 17.939 19.000 -0.057 0.000 1.019 286 A HN 0.591 nan 8.150 nan 0.000 0.507 287 L N 3.633 124.840 121.223 -0.026 0.000 2.462 287 L HA 0.233 4.572 4.340 -0.002 0.000 0.272 287 L C 0.673 177.492 176.870 -0.084 0.000 1.166 287 L CA 0.970 55.784 54.840 -0.044 0.000 0.880 287 L CB 0.482 42.461 42.059 -0.134 0.000 1.142 287 L HN 0.653 nan 8.230 nan 0.000 0.473 288 T N 4.527 119.053 114.554 -0.046 0.000 2.794 288 T HA 0.465 4.814 4.350 -0.002 0.000 0.296 288 T C -0.040 174.599 174.700 -0.102 0.000 0.949 288 T CA 0.056 62.105 62.100 -0.086 0.000 1.101 288 T CB 0.436 69.272 68.868 -0.053 0.000 0.905 288 T HN 0.838 nan 8.240 nan 0.000 0.516 289 T N 2.755 117.221 114.554 -0.147 0.000 2.769 289 T HA 0.505 4.854 4.350 -0.002 0.000 0.306 289 T C -1.400 173.178 174.700 -0.204 0.000 1.400 289 T CA -0.768 61.250 62.100 -0.137 0.000 1.007 289 T CB 0.734 69.552 68.868 -0.083 0.000 1.392 289 T HN 0.240 nan 8.240 nan 0.000 0.500 290 I N 3.940 124.327 120.570 -0.306 0.000 2.352 290 I HA 0.269 4.437 4.170 -0.002 0.000 0.290 290 I C 0.667 176.617 176.117 -0.277 0.000 1.036 290 I CA -0.464 60.565 61.300 -0.453 0.000 1.336 290 I CB 0.473 37.847 38.000 -1.043 0.000 1.407 290 I HN 0.629 nan 8.210 nan 0.000 0.497 291 H N 7.047 126.001 119.070 -0.194 0.000 2.527 291 H HA 0.286 4.841 4.556 -0.002 0.000 0.321 291 H C -0.791 174.546 175.328 0.015 0.000 1.087 291 H CA -0.501 55.507 56.048 -0.067 0.000 1.337 291 H CB 1.291 31.017 29.762 -0.059 0.000 1.440 291 H HN 0.633 nan 8.280 nan 0.000 0.490 292 Q N 6.635 126.068 119.800 -0.612 0.000 2.307 292 Q HA 0.354 4.693 4.340 -0.002 0.000 0.262 292 Q C -2.668 172.898 176.000 -0.723 0.000 0.961 292 Q CA -2.117 53.479 55.803 -0.345 0.000 0.882 292 Q CB 1.645 30.404 28.738 0.035 0.000 1.264 292 Q HN 0.428 nan 8.270 nan 0.000 0.446 293 P HA 0.036 nan 4.420 nan 0.000 0.273 293 P C -0.841 176.425 177.300 -0.057 0.000 1.319 293 P CA 0.109 63.218 63.100 0.014 0.000 0.885 293 P CB 0.607 32.392 31.700 0.142 0.000 1.015 294 K N 2.023 122.371 120.400 -0.087 0.000 2.202 294 K HA -0.027 4.292 4.320 -0.002 0.000 0.201 294 K C 0.782 177.338 176.600 -0.073 0.000 1.051 294 K CA 0.800 57.016 56.287 -0.118 0.000 0.977 294 K CB -0.389 31.998 32.500 -0.189 0.000 0.792 294 K HN 0.159 nan 8.250 nan 0.000 0.469 295 D N 1.934 122.318 120.400 -0.027 0.000 2.104 295 D HA -0.131 4.508 4.640 -0.002 0.000 0.194 295 D C 1.916 178.207 176.300 -0.015 0.000 0.994 295 D CA 2.040 56.028 54.000 -0.020 0.000 0.830 295 D CB 0.022 40.826 40.800 0.007 0.000 0.959 295 D HN 0.192 nan 8.370 nan 0.000 0.452 296 S N -0.088 115.615 115.700 0.006 0.000 2.406 296 S HA -0.065 4.404 4.470 -0.002 0.000 0.228 296 S C 2.037 176.634 174.600 -0.006 0.000 1.020 296 S CA 0.183 58.389 58.200 0.011 0.000 0.965 296 S CB -0.333 62.887 63.200 0.033 0.000 0.798 296 S HN 0.230 nan 8.310 nan 0.000 0.488 297 L N 1.532 122.741 121.223 -0.022 0.000 2.083 297 L HA -0.065 4.274 4.340 -0.002 0.000 0.209 297 L C 2.479 179.322 176.870 -0.045 0.000 1.083 297 L CA 1.435 56.251 54.840 -0.039 0.000 0.752 297 L CB -0.820 41.203 42.059 -0.061 0.000 0.899 297 L HN 0.485 nan 8.230 nan 0.000 0.433 298 G N -0.750 108.020 108.800 -0.051 0.000 2.404 298 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.213 298 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.213 298 G C 1.334 176.229 174.900 -0.009 0.000 1.189 298 G CA 0.626 45.696 45.100 -0.049 0.000 0.796 298 G HN 0.562 nan 8.290 nan 0.000 0.532 299 E N -0.003 120.193 120.200 -0.007 0.000 2.085 299 E HA -0.149 4.200 4.350 -0.002 0.000 0.194 299 E C 2.208 178.845 176.600 0.062 0.000 0.994 299 E CA 1.737 58.156 56.400 0.032 0.000 0.801 299 E CB -0.619 29.091 29.700 0.016 0.000 0.743 299 E HN 0.266 nan 8.360 nan 0.000 0.453 300 T N 0.040 114.609 114.554 0.024 0.000 2.915 300 T HA -0.002 4.347 4.350 -0.002 0.000 0.269 300 T C 1.687 176.387 174.700 -0.000 0.000 1.071 300 T CA 1.059 63.166 62.100 0.011 0.000 1.132 300 T CB -0.180 68.687 68.868 -0.003 0.000 0.878 300 T HN 0.424 nan 8.240 nan 0.000 0.479 301 A N 0.732 123.554 122.820 0.003 0.000 1.872 301 A HA 0.061 4.380 4.320 -0.002 0.000 0.214 301 A C 1.924 179.514 177.584 0.010 0.000 1.187 301 A CA 0.929 52.954 52.037 -0.021 0.000 0.614 301 A CB -0.932 18.045 19.000 -0.039 0.000 0.826 301 A HN 0.470 nan 8.150 nan 0.000 0.442 302 F N 1.767 121.649 119.950 -0.112 0.000 2.161 302 F HA -0.222 4.304 4.527 -0.002 0.000 0.300 302 F C 1.958 177.676 175.800 -0.137 0.000 1.089 302 F CA 1.908 59.827 58.000 -0.134 0.000 1.282 302 F CB -0.238 38.691 39.000 -0.118 0.000 1.010 302 F HN 0.215 nan 8.300 nan 0.000 0.485 303 N N 0.147 118.837 118.700 -0.016 0.000 2.106 303 N HA -0.167 4.572 4.740 -0.002 0.000 0.188 303 N C 1.973 177.387 175.510 -0.161 0.000 1.029 303 N CA 1.859 54.844 53.050 -0.109 0.000 0.848 303 N CB -0.532 37.948 38.487 -0.012 0.000 1.007 303 N HN 0.345 nan 8.380 nan 0.000 0.423 304 M N -0.059 119.468 119.600 -0.123 0.000 2.108 304 M HA -0.143 4.336 4.480 -0.002 0.000 0.261 304 M C 1.926 178.125 176.300 -0.168 0.000 1.066 304 M CA 1.060 56.287 55.300 -0.122 0.000 1.107 304 M CB -0.301 32.238 32.600 -0.101 0.000 1.356 304 M HN 0.074 nan 8.290 nan 0.000 0.406 305 L N 0.524 121.616 121.223 -0.219 0.000 1.955 305 L HA -0.208 4.131 4.340 -0.002 0.000 0.213 305 L C 2.250 178.921 176.870 -0.333 0.000 1.072 305 L CA 1.761 56.441 54.840 -0.266 0.000 0.755 305 L CB -0.920 40.954 42.059 -0.307 0.000 0.888 305 L HN 0.165 nan 8.230 nan 0.000 0.432 306 L N -0.177 120.739 121.223 -0.511 0.000 2.051 306 L HA -0.303 4.036 4.340 -0.002 0.000 0.214 306 L C 2.261 178.971 176.870 -0.267 0.000 1.076 306 L CA 2.178 56.719 54.840 -0.497 0.000 0.758 306 L CB -1.054 40.652 42.059 -0.588 0.000 0.890 306 L HN 0.523 nan 8.230 nan 0.000 0.433 307 D N -0.854 119.420 120.400 -0.209 0.000 2.095 307 D HA -0.231 4.407 4.640 -0.002 0.000 0.192 307 D C 2.348 178.583 176.300 -0.109 0.000 0.990 307 D CA 1.601 55.523 54.000 -0.129 0.000 0.836 307 D CB -0.102 40.636 40.800 -0.104 0.000 0.979 307 D HN 0.163 nan 8.370 nan 0.000 0.447 308 R N -0.429 120.005 120.500 -0.111 0.000 2.119 308 R HA -0.169 4.170 4.340 -0.002 0.000 0.246 308 R C 2.506 178.761 176.300 -0.075 0.000 1.146 308 R CA 1.342 57.393 56.100 -0.081 0.000 0.962 308 R CB -0.449 29.800 30.300 -0.084 0.000 0.863 308 R HN 0.357 nan 8.270 nan 0.000 0.442 309 I N -0.492 120.013 120.570 -0.109 0.000 2.055 309 I HA -0.298 3.871 4.170 -0.002 0.000 0.228 309 I C 2.533 178.610 176.117 -0.067 0.000 1.050 309 I CA 1.459 62.707 61.300 -0.087 0.000 1.326 309 I CB -0.671 37.253 38.000 -0.126 0.000 1.077 309 I HN 0.083 nan 8.210 nan 0.000 0.392 310 V N 0.771 120.635 119.914 -0.083 0.000 2.250 310 V HA -0.274 3.845 4.120 -0.002 0.000 0.250 310 V C 1.368 177.437 176.094 -0.042 0.000 1.060 310 V CA 2.352 64.617 62.300 -0.060 0.000 1.030 310 V CB -0.927 30.861 31.823 -0.058 0.000 0.643 310 V HN 0.507 nan 8.190 nan 0.000 0.445 311 N N 0.179 118.852 118.700 -0.046 0.000 2.346 311 N HA 0.182 4.921 4.740 -0.002 0.000 0.225 311 N C 0.476 175.972 175.510 -0.023 0.000 1.144 311 N CA 0.175 53.206 53.050 -0.030 0.000 0.837 311 N CB -0.348 38.120 38.487 -0.031 0.000 1.069 311 N HN 0.641 nan 8.380 nan 0.000 0.487 312 K N 0.498 120.885 120.400 -0.022 0.000 3.139 312 K HA -0.284 4.034 4.320 -0.002 0.000 0.261 312 K C 0.135 176.729 176.600 -0.009 0.000 0.895 312 K CA 0.348 56.629 56.287 -0.011 0.000 0.664 312 K CB -0.842 31.659 32.500 0.001 0.000 1.388 312 K HN 0.413 nan 8.250 nan 0.000 0.472 313 R N 0.666 121.154 120.500 -0.020 0.000 2.623 313 R HA -0.056 4.283 4.340 -0.002 0.000 0.271 313 R C 0.758 177.055 176.300 -0.005 0.000 1.043 313 R CA 0.343 56.434 56.100 -0.016 0.000 1.083 313 R CB 0.580 30.864 30.300 -0.026 0.000 0.974 313 R HN 0.178 nan 8.270 nan 0.000 0.436 314 E N 2.279 122.481 120.200 0.004 0.000 2.290 314 E HA 0.004 4.353 4.350 -0.002 0.000 0.199 314 E C -0.371 176.241 176.600 0.021 0.000 0.912 314 E CA 0.525 56.935 56.400 0.017 0.000 0.924 314 E CB 0.425 30.136 29.700 0.020 0.000 0.901 314 E HN 0.639 nan 8.360 nan 0.000 0.487 315 E N 2.663 122.870 120.200 0.012 0.000 2.331 315 E HA 0.158 4.507 4.350 -0.002 0.000 0.272 315 E C -2.274 174.328 176.600 0.003 0.000 1.036 315 E CA -1.942 54.466 56.400 0.014 0.000 0.864 315 E CB 0.432 30.138 29.700 0.010 0.000 1.035 315 E HN 0.006 nan 8.360 nan 0.000 0.408 316 P HA -0.068 nan 4.420 nan 0.000 0.271 316 P C -0.889 176.401 177.300 -0.016 0.000 1.233 316 P CA -0.125 62.969 63.100 -0.010 0.000 0.789 316 P CB 0.678 32.379 31.700 0.002 0.000 0.951 317 Q N 0.046 119.828 119.800 -0.030 0.000 2.522 317 Q HA 0.544 4.882 4.340 -0.002 0.000 0.285 317 Q C -1.845 174.134 176.000 -0.035 0.000 0.982 317 Q CA -0.689 55.097 55.803 -0.028 0.000 0.805 317 Q CB 1.738 30.455 28.738 -0.035 0.000 1.457 317 Q HN 0.535 nan 8.270 nan 0.000 0.394 318 S N 2.463 118.148 115.700 -0.026 0.000 2.614 318 S HA 0.695 5.164 4.470 -0.002 0.000 0.275 318 S C -1.238 173.348 174.600 -0.023 0.000 1.161 318 S CA -0.644 57.541 58.200 -0.026 0.000 0.969 318 S CB 0.835 64.031 63.200 -0.007 0.000 1.059 318 S HN 0.603 nan 8.310 nan 0.000 0.482 319 I N 2.789 123.340 120.570 -0.031 0.000 2.406 319 I HA 0.397 4.566 4.170 -0.002 0.000 0.290 319 I C 0.224 176.317 176.117 -0.039 0.000 0.999 319 I CA -0.559 60.725 61.300 -0.027 0.000 1.124 319 I CB 1.918 39.903 38.000 -0.025 0.000 1.289 319 I HN 0.704 nan 8.210 nan 0.000 0.441 320 E N 4.171 124.345 120.200 -0.044 0.000 2.373 320 E HA 0.436 4.785 4.350 -0.002 0.000 0.263 320 E C -0.994 175.511 176.600 -0.158 0.000 1.073 320 E CA -0.294 56.038 56.400 -0.114 0.000 0.894 320 E CB 2.538 32.165 29.700 -0.121 0.000 1.008 320 E HN 0.278 nan 8.360 nan 0.000 0.420 321 V N 2.417 122.169 119.914 -0.270 0.000 3.102 321 V HA 0.339 4.458 4.120 -0.002 0.000 0.312 321 V C -1.492 174.346 176.094 -0.426 0.000 1.135 321 V CA -0.596 61.584 62.300 -0.200 0.000 1.022 321 V CB 2.229 34.014 31.823 -0.064 0.000 1.056 321 V HN 0.669 nan 8.190 nan 0.000 0.436 322 H N 3.620 122.735 119.070 0.075 0.000 2.609 322 H HA 0.482 5.037 4.556 -0.002 0.000 0.344 322 H C -2.624 172.768 175.328 0.106 0.000 1.040 322 H CA -1.415 54.685 56.048 0.088 0.000 1.216 322 H CB 2.224 32.029 29.762 0.071 0.000 1.529 322 H HN 0.552 nan 8.280 nan 0.000 0.519 323 P HA 0.228 nan 4.420 nan 0.000 0.276 323 P C -0.413 176.972 177.300 0.142 0.000 1.244 323 P CA -0.494 62.712 63.100 0.177 0.000 0.801 323 P CB 1.636 33.445 31.700 0.182 0.000 1.006 324 R N 1.569 122.126 120.500 0.094 0.000 2.566 324 R HA 0.431 4.770 4.340 -0.002 0.000 0.271 324 R C -1.046 175.228 176.300 -0.044 0.000 1.071 324 R CA -1.016 55.104 56.100 0.032 0.000 0.915 324 R CB 0.968 31.296 30.300 0.046 0.000 1.228 324 R HN 0.352 nan 8.270 nan 0.000 0.449 325 L N 4.728 125.890 121.223 -0.102 0.000 2.453 325 L HA 0.288 4.627 4.340 -0.002 0.000 0.272 325 L C -0.786 175.980 176.870 -0.172 0.000 1.182 325 L CA 0.219 54.947 54.840 -0.187 0.000 0.858 325 L CB 0.503 42.416 42.059 -0.243 0.000 1.120 325 L HN 0.716 nan 8.230 nan 0.000 0.474 326 I N 5.298 125.748 120.570 -0.200 0.000 2.420 326 I HA 0.274 4.443 4.170 -0.002 0.000 0.282 326 I C 0.006 176.004 176.117 -0.200 0.000 1.019 326 I CA -0.477 60.723 61.300 -0.165 0.000 1.130 326 I CB 1.622 39.545 38.000 -0.128 0.000 1.262 326 I HN 0.630 nan 8.210 nan 0.000 0.454 327 E N 5.250 125.346 120.200 -0.174 0.000 2.257 327 E HA 0.283 4.632 4.350 -0.002 0.000 0.278 327 E C 0.001 176.554 176.600 -0.077 0.000 1.049 327 E CA 0.065 56.383 56.400 -0.138 0.000 0.876 327 E CB 1.641 31.313 29.700 -0.046 0.000 1.035 327 E HN 0.455 nan 8.360 nan 0.000 0.419 328 R N 1.555 122.019 120.500 -0.060 0.000 2.792 328 R HA 0.379 4.718 4.340 -0.002 0.000 0.100 328 R C 0.357 176.657 176.300 -0.000 0.000 0.904 328 R CA -0.312 55.761 56.100 -0.045 0.000 0.707 328 R CB 0.690 30.946 30.300 -0.074 0.000 0.663 328 R HN 0.304 nan 8.270 nan 0.000 0.354 329 R N -0.050 120.454 120.500 0.007 0.000 2.596 329 R HA 0.212 4.551 4.340 -0.002 0.000 0.369 329 R C 0.429 176.757 176.300 0.047 0.000 1.042 329 R CA 0.397 56.516 56.100 0.031 0.000 1.120 329 R CB 1.262 31.576 30.300 0.024 0.000 1.353 329 R HN 0.424 nan 8.270 nan 0.000 0.564 330 S N -0.627 115.103 115.700 0.051 0.000 2.556 330 S HA 0.168 4.637 4.470 -0.002 0.000 0.216 330 S C 0.652 175.295 174.600 0.071 0.000 0.970 330 S CA -0.281 57.954 58.200 0.059 0.000 0.912 330 S CB 0.352 63.587 63.200 0.058 0.000 0.790 330 S HN -0.043 nan 8.310 nan 0.000 0.504 331 V N 1.458 121.435 119.914 0.105 0.000 2.604 331 V HA 0.853 4.972 4.120 -0.002 0.000 0.305 331 V C 0.059 176.237 176.094 0.140 0.000 1.043 331 V CA -0.516 61.867 62.300 0.139 0.000 0.888 331 V CB 1.310 33.282 31.823 0.247 0.000 0.995 331 V HN 0.517 nan 8.190 nan 0.000 0.429 332 A N 2.683 125.600 122.820 0.161 0.000 2.387 332 A HA 0.772 5.090 4.320 -0.002 0.000 0.303 332 A C -0.721 176.963 177.584 0.166 0.000 1.145 332 A CA -0.732 51.386 52.037 0.135 0.000 0.801 332 A CB 0.931 19.995 19.000 0.108 0.000 1.342 332 A HN 0.722 nan 8.150 nan 0.000 0.440 333 D N 0.460 120.884 120.400 0.041 0.000 2.423 333 D HA 0.401 5.040 4.640 -0.002 0.000 0.238 333 D C 0.652 176.818 176.300 -0.223 0.000 1.142 333 D CA 1.037 55.000 54.000 -0.062 0.000 0.884 333 D CB 1.085 41.852 40.800 -0.055 0.000 1.199 333 D HN 0.693 nan 8.370 nan 0.000 0.438 334 G N 1.035 109.521 108.800 -0.522 0.000 2.502 334 G HA2 0.340 4.299 3.960 -0.002 0.000 0.305 334 G HA3 0.340 4.299 3.960 -0.002 0.000 0.305 334 G C -1.694 173.064 174.900 -0.238 0.000 1.190 334 G CA -1.013 43.643 45.100 -0.740 0.000 0.933 334 G HN 0.230 nan 8.290 nan 0.000 0.503 335 P HA -0.044 nan 4.420 nan 0.000 0.223 335 P C 0.677 177.763 177.300 -0.357 0.000 1.144 335 P CA 0.992 63.939 63.100 -0.256 0.000 0.783 335 P CB 0.068 31.549 31.700 -0.365 0.000 0.771 336 F N -1.366 118.526 119.950 -0.098 0.000 2.695 336 F HA 0.319 4.845 4.527 -0.002 0.000 0.303 336 F C 2.380 178.232 175.800 0.087 0.000 1.091 336 F CA -0.460 57.523 58.000 -0.027 0.000 1.300 336 F CB -0.474 38.479 39.000 -0.078 0.000 1.071 336 F HN -0.243 nan 8.300 nan 0.000 0.578 337 R N 1.067 121.659 120.500 0.154 0.000 2.136 337 R HA -0.228 4.110 4.340 -0.002 0.000 0.242 337 R C 1.382 177.744 176.300 0.103 0.000 1.131 337 R CA 2.455 58.604 56.100 0.081 0.000 0.937 337 R CB -0.439 29.859 30.300 -0.002 0.000 0.863 337 R HN 0.162 nan 8.270 nan 0.000 0.435 338 D N -0.695 119.768 120.400 0.105 0.000 2.263 338 D HA -0.144 4.495 4.640 -0.002 0.000 0.208 338 D C 0.068 176.310 176.300 -0.097 0.000 0.971 338 D CA 1.063 55.047 54.000 -0.027 0.000 0.867 338 D CB -0.093 40.625 40.800 -0.136 0.000 0.929 338 D HN 0.312 nan 8.370 nan 0.000 0.492 339 Y N 1.026 121.343 120.300 0.029 0.000 2.812 339 Y HA 0.379 4.928 4.550 -0.002 0.000 0.354 339 Y C 0.751 176.685 175.900 0.057 0.000 1.276 339 Y CA -0.169 57.963 58.100 0.054 0.000 1.639 339 Y CB -0.166 38.359 38.460 0.108 0.000 1.741 339 Y HN -0.310 nan 8.280 nan 0.000 0.479 340 R N 0.000 120.566 120.500 0.109 0.000 2.786 340 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 340 R CA 0.000 56.144 56.100 0.073 0.000 0.921 340 R CB 0.000 30.334 30.300 0.057 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535