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 1izy_1_A DATA FIRST_RESID 6 DATA SEQUENCE SKNPQVDIAE DNAFFPSEYS LSQYTSPVSD LDGVDYPKPY RGKHKILVIA DATA SEQUENCE ADERYLPTDN GKLFSTGNHP IETLLPLYHL HAAGFEFEVA TISGLMTKFE DATA SEQUENCE YWAMPQKDEK VMPFFEQHKS LFRNPKKLAD VVASLNADSE YAAIFVPGGH DATA SEQUENCE GALIGLPESQ DVAAALQWAI KNDRFVISLC HGPAAFLALR HGDNPLNGYS DATA SEQUENCE ICAFPDAADK QTPEIGYMPG HLTWYFGEEL KKMGMNIIND DITGRVHKDR DATA SEQUENCE KLLTGDSPFA ANALGKLAAQ EMLAAY 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.653 174.600 0.089 0.000 1.055 6 S CA 0.000 58.241 58.200 0.068 0.000 1.107 6 S CB 0.000 63.231 63.200 0.052 0.000 0.593 7 K N 1.470 121.878 120.400 0.015 0.000 2.440 7 K HA 0.409 3.775 4.320 -1.591 0.000 0.206 7 K C 0.067 176.656 176.600 -0.017 0.000 1.025 7 K CA 0.028 56.313 56.287 -0.002 0.000 1.135 7 K CB -0.619 31.813 32.500 -0.114 0.000 0.856 7 K HN 0.769 nan 8.250 nan 0.000 0.502 8 N N 2.226 120.921 118.700 -0.008 0.000 2.472 8 N HA 0.209 3.995 4.740 -1.591 0.000 0.277 8 N C -2.755 172.748 175.510 -0.012 0.000 1.081 8 N CA -1.714 51.320 53.050 -0.026 0.000 0.973 8 N CB 1.321 39.803 38.487 -0.009 0.000 1.105 8 N HN 0.079 nan 8.380 nan 0.000 0.470 9 P HA -0.040 nan 4.420 nan 0.000 0.268 9 P C -1.026 176.375 177.300 0.168 0.000 1.208 9 P CA 0.302 63.398 63.100 -0.006 0.000 0.777 9 P CB 0.557 32.135 31.700 -0.204 0.000 0.875 10 Q N 0.688 120.649 119.800 0.267 0.000 2.333 10 Q HA 0.345 3.730 4.340 -1.591 0.000 0.265 10 Q C -0.652 175.537 176.000 0.315 0.000 0.989 10 Q CA -1.106 54.875 55.803 0.296 0.000 0.842 10 Q CB 1.407 30.287 28.738 0.238 0.000 1.262 10 Q HN 0.166 nan 8.270 nan 0.000 0.451 11 V N 2.303 122.336 119.914 0.198 0.000 2.752 11 V HA -0.127 3.038 4.120 -1.591 0.000 0.306 11 V C 0.368 176.377 176.094 -0.141 0.000 1.099 11 V CA 0.813 63.026 62.300 -0.143 0.000 1.240 11 V CB 0.241 32.021 31.823 -0.071 0.000 0.887 11 V HN 0.772 nan 8.190 nan 0.000 0.499 12 D N 3.799 123.941 120.400 -0.430 0.000 2.458 12 D HA 0.352 4.037 4.640 -1.591 0.000 0.258 12 D C 0.844 176.998 176.300 -0.244 0.000 1.134 12 D CA -0.048 53.692 54.000 -0.433 0.000 0.915 12 D CB 1.047 41.337 40.800 -0.850 0.000 1.028 12 D HN 0.432 nan 8.370 nan 0.000 0.508 13 I N 2.453 122.965 120.570 -0.097 0.000 2.597 13 I HA -0.221 2.994 4.170 -1.591 0.000 0.262 13 I C 2.170 178.233 176.117 -0.089 0.000 1.194 13 I CA 2.163 63.411 61.300 -0.086 0.000 1.437 13 I CB -1.220 36.769 38.000 -0.019 0.000 1.096 13 I HN 0.559 nan 8.210 nan 0.000 0.451 14 A N -0.841 121.943 122.820 -0.061 0.000 2.119 14 A HA 0.194 3.559 4.320 -1.591 0.000 0.217 14 A C 1.281 178.766 177.584 -0.165 0.000 1.153 14 A CA 1.470 53.478 52.037 -0.049 0.000 0.692 14 A CB -0.133 18.905 19.000 0.063 0.000 0.799 14 A HN 0.825 nan 8.150 nan 0.000 0.458 15 E N -0.509 119.511 120.200 -0.300 0.000 2.343 15 E HA 0.423 3.818 4.350 -1.591 0.000 0.270 15 E C -1.440 174.950 176.600 -0.349 0.000 0.895 15 E CA -0.858 55.272 56.400 -0.450 0.000 0.767 15 E CB 1.238 30.340 29.700 -0.996 0.000 1.248 15 E HN 0.146 nan 8.360 nan 0.000 0.440 16 D N 2.568 122.799 120.400 -0.282 0.000 2.382 16 D HA 0.078 3.764 4.640 -1.591 0.000 0.259 16 D C -0.405 175.776 176.300 -0.199 0.000 1.224 16 D CA 0.511 54.394 54.000 -0.194 0.000 0.894 16 D CB 0.063 40.784 40.800 -0.132 0.000 1.127 16 D HN 0.495 nan 8.370 nan 0.000 0.487 17 N N 1.873 120.453 118.700 -0.200 0.000 2.727 17 N HA -0.209 3.576 4.740 -1.591 0.000 0.249 17 N C -1.179 174.200 175.510 -0.218 0.000 1.048 17 N CA 0.878 53.840 53.050 -0.147 0.000 0.714 17 N CB -0.954 37.564 38.487 0.052 0.000 0.959 17 N HN 0.488 nan 8.380 nan 0.000 0.544 18 A N 0.000 122.514 122.820 -0.511 0.000 2.320 18 A HA 0.851 4.216 4.320 -1.591 0.000 0.334 18 A C -0.425 176.698 177.584 -0.769 0.000 1.147 18 A CA -0.266 51.550 52.037 -0.368 0.000 0.820 18 A CB 0.875 19.673 19.000 -0.337 0.000 1.218 18 A HN 0.161 nan 8.150 nan 0.000 0.482 19 F N -0.033 119.878 119.950 -0.066 0.000 2.591 19 F HA 0.607 4.179 4.527 -1.592 0.000 0.309 19 F C -0.556 175.195 175.800 -0.081 0.000 1.098 19 F CA -0.394 57.547 58.000 -0.099 0.000 0.937 19 F CB 1.805 40.790 39.000 -0.026 0.000 1.250 19 F HN 0.497 nan 8.300 nan 0.000 0.447 20 F N 1.849 121.883 119.950 0.141 0.000 2.380 20 F HA 0.575 4.147 4.527 -1.592 0.000 0.319 20 F C -2.056 173.614 175.800 -0.217 0.000 1.113 20 F CA -2.496 55.431 58.000 -0.121 0.000 1.056 20 F CB 0.205 39.085 39.000 -0.199 0.000 1.289 20 F HN 0.149 nan 8.300 nan 0.000 0.515 21 P HA 0.101 nan 4.420 nan 0.000 0.272 21 P C -0.796 176.362 177.300 -0.237 0.000 1.223 21 P CA -0.369 62.443 63.100 -0.480 0.000 0.784 21 P CB 0.529 31.573 31.700 -1.093 0.000 0.923 22 S N 0.328 115.954 115.700 -0.122 0.000 2.580 22 S HA 0.193 3.708 4.470 -1.591 0.000 0.266 22 S C 1.682 176.271 174.600 -0.019 0.000 1.354 22 S CA 0.289 58.476 58.200 -0.022 0.000 1.008 22 S CB -0.033 63.190 63.200 0.038 0.000 0.898 22 S HN 0.509 nan 8.310 nan 0.000 0.555 23 E N 0.770 120.981 120.200 0.018 0.000 2.110 23 E HA -0.120 3.276 4.350 -1.591 0.000 0.193 23 E C 1.690 178.300 176.600 0.017 0.000 0.988 23 E CA 1.711 58.117 56.400 0.009 0.000 0.804 23 E CB -1.350 28.366 29.700 0.026 0.000 0.745 23 E HN 0.909 nan 8.360 nan 0.000 0.458 24 Y N 1.998 122.280 120.300 -0.030 0.000 2.145 24 Y HA -0.205 3.391 4.550 -1.591 0.000 0.286 24 Y C 2.852 178.727 175.900 -0.042 0.000 1.145 24 Y CA 2.734 60.817 58.100 -0.030 0.000 1.148 24 Y CB -0.183 38.263 38.460 -0.022 0.000 0.981 24 Y HN 0.318 nan 8.280 nan 0.000 0.507 25 S N 0.037 115.776 115.700 0.065 0.000 2.387 25 S HA -0.150 3.365 4.470 -1.591 0.000 0.226 25 S C 2.031 176.618 174.600 -0.022 0.000 1.026 25 S CA 1.182 59.402 58.200 0.034 0.000 0.972 25 S CB -0.998 62.404 63.200 0.336 0.000 0.814 25 S HN 0.527 nan 8.310 nan 0.000 0.477 26 L N 2.202 123.391 121.223 -0.056 0.000 2.127 26 L HA -0.102 3.284 4.340 -1.591 0.000 0.211 26 L C 2.791 179.655 176.870 -0.011 0.000 1.089 26 L CA 1.614 56.441 54.840 -0.022 0.000 0.757 26 L CB -0.674 41.349 42.059 -0.061 0.000 0.899 26 L HN 0.592 nan 8.230 nan 0.000 0.434 27 S N -2.110 113.525 115.700 -0.109 0.000 2.528 27 S HA -0.107 3.408 4.470 -1.591 0.000 0.219 27 S C 1.674 176.157 174.600 -0.195 0.000 0.985 27 S CA 0.151 58.276 58.200 -0.124 0.000 0.914 27 S CB 0.244 63.359 63.200 -0.143 0.000 0.776 27 S HN 0.293 nan 8.310 nan 0.000 0.526 28 Q N 0.693 120.289 119.800 -0.341 0.000 2.163 28 Q HA 0.138 3.523 4.340 -1.591 0.000 0.198 28 Q C 0.377 176.162 176.000 -0.359 0.000 0.954 28 Q CA 1.311 56.794 55.803 -0.532 0.000 0.851 28 Q CB -0.168 28.011 28.738 -0.932 0.000 0.928 28 Q HN 0.696 nan 8.270 nan 0.000 0.459 29 Y N -0.754 119.644 120.300 0.163 0.000 2.588 29 Y HA 0.360 3.955 4.550 -1.591 0.000 0.247 29 Y C -0.069 175.903 175.900 0.121 0.000 1.157 29 Y CA 0.037 58.244 58.100 0.178 0.000 1.215 29 Y CB 0.466 39.134 38.460 0.347 0.000 1.245 29 Y HN 0.045 nan 8.280 nan 0.000 0.534 30 T N -3.294 111.389 114.554 0.215 0.000 2.865 30 T HA 0.780 4.175 4.350 -1.591 0.000 0.294 30 T C -0.611 174.132 174.700 0.071 0.000 1.119 30 T CA -0.891 61.301 62.100 0.153 0.000 1.007 30 T CB 2.412 71.392 68.868 0.187 0.000 1.225 30 T HN -0.090 nan 8.240 nan 0.000 0.515 31 S N -0.071 115.652 115.700 0.039 0.000 2.550 31 S HA 0.599 4.114 4.470 -1.591 0.000 0.270 31 S C -2.433 172.165 174.600 -0.004 0.000 1.145 31 S CA -1.151 57.059 58.200 0.016 0.000 0.852 31 S CB 1.548 64.759 63.200 0.018 0.000 1.119 31 S HN 0.556 nan 8.310 nan 0.000 0.465 32 P HA 0.129 nan 4.420 nan 0.000 0.226 32 P C -0.560 176.726 177.300 -0.023 0.000 1.153 32 P CA 0.621 63.711 63.100 -0.017 0.000 0.777 32 P CB 0.171 31.863 31.700 -0.012 0.000 0.794 33 V N -0.936 118.967 119.914 -0.018 0.000 2.789 33 V HA 0.345 3.510 4.120 -1.591 0.000 0.311 33 V C 0.336 176.415 176.094 -0.026 0.000 1.073 33 V CA -0.775 61.510 62.300 -0.025 0.000 0.921 33 V CB 2.046 33.858 31.823 -0.018 0.000 1.009 33 V HN -0.026 nan 8.190 nan 0.000 0.426 34 S N 1.193 116.866 115.700 -0.044 0.000 2.707 34 S HA 0.374 3.890 4.470 -1.591 0.000 0.276 34 S C 0.114 174.694 174.600 -0.034 0.000 1.179 34 S CA -0.504 57.670 58.200 -0.044 0.000 0.992 34 S CB 1.246 64.403 63.200 -0.071 0.000 1.030 34 S HN 0.665 nan 8.310 nan 0.000 0.554 35 D N 0.118 120.508 120.400 -0.017 0.000 2.325 35 D HA 0.200 3.885 4.640 -1.591 0.000 0.225 35 D C 0.154 176.451 176.300 -0.005 0.000 1.096 35 D CA -0.217 53.786 54.000 0.005 0.000 0.844 35 D CB -0.542 40.281 40.800 0.039 0.000 0.925 35 D HN 0.399 nan 8.370 nan 0.000 0.513 36 L N 1.026 122.214 121.223 -0.059 0.000 2.678 36 L HA -0.049 3.336 4.340 -1.591 0.000 0.285 36 L C 0.649 177.485 176.870 -0.057 0.000 1.233 36 L CA 1.000 55.778 54.840 -0.104 0.000 0.920 36 L CB 0.360 42.224 42.059 -0.325 0.000 1.176 36 L HN -0.106 nan 8.230 nan 0.000 0.495 37 D N 2.306 122.727 120.400 0.035 0.000 2.957 37 D HA 0.203 3.888 4.640 -1.591 0.000 0.175 37 D C 0.895 177.230 176.300 0.060 0.000 1.502 37 D CA 0.575 54.600 54.000 0.041 0.000 1.524 37 D CB -0.068 40.768 40.800 0.060 0.000 1.300 37 D HN 0.539 nan 8.370 nan 0.000 0.241 38 G N 0.986 109.883 108.800 0.162 0.000 3.180 38 G HA2 0.253 3.259 3.960 -1.591 0.000 0.252 38 G HA3 0.253 3.259 3.960 -1.591 0.000 0.252 38 G C 0.025 174.947 174.900 0.038 0.000 0.871 38 G CA -0.099 45.058 45.100 0.095 0.000 1.979 38 G HN 0.201 nan 8.290 nan 0.000 0.624 39 V N 1.091 120.967 119.914 -0.063 0.000 2.052 39 V HA 0.296 3.462 4.120 -1.591 0.000 0.281 39 V C 0.812 176.731 176.094 -0.291 0.000 1.668 39 V CA 0.456 62.688 62.300 -0.114 0.000 1.621 39 V CB -0.881 30.951 31.823 0.016 0.000 1.488 39 V HN 0.599 nan 8.190 nan 0.000 0.513 40 D N 1.965 121.953 120.400 -0.687 0.000 2.472 40 D HA 0.619 4.304 4.640 -1.591 0.000 0.234 40 D C -0.895 174.933 176.300 -0.788 0.000 1.088 40 D CA -0.377 53.312 54.000 -0.518 0.000 0.882 40 D CB 0.686 41.304 40.800 -0.303 0.000 1.037 40 D HN 0.411 nan 8.370 nan 0.000 0.520 41 Y N 1.769 122.096 120.300 0.045 0.000 2.541 41 Y HA 0.321 3.944 4.550 -1.544 0.000 0.350 41 Y C -1.542 174.372 175.900 0.023 0.000 1.075 41 Y CA -2.026 56.100 58.100 0.042 0.000 1.302 41 Y CB 2.064 40.554 38.460 0.051 0.000 1.094 41 Y HN 0.375 nan 8.280 nan 0.000 0.579 42 P HA 0.010 nan 4.420 nan 0.000 0.221 42 P C 0.295 177.636 177.300 0.068 0.000 1.155 42 P CA 0.693 63.836 63.100 0.071 0.000 0.812 42 P CB 0.442 32.167 31.700 0.042 0.000 0.801 43 K N 2.578 123.030 120.400 0.087 0.000 2.432 43 K HA 0.420 3.786 4.320 -1.591 0.000 0.226 43 K C -2.304 174.334 176.600 0.063 0.000 1.057 43 K CA -1.722 54.602 56.287 0.062 0.000 1.034 43 K CB -0.538 31.999 32.500 0.063 0.000 1.561 43 K HN 0.293 nan 8.250 nan 0.000 0.492 44 P HA 0.131 nan 4.420 nan 0.000 0.275 44 P C -0.640 176.618 177.300 -0.069 0.000 1.228 44 P CA -0.475 62.609 63.100 -0.026 0.000 0.786 44 P CB 0.516 32.184 31.700 -0.054 0.000 0.927 45 Y N 1.997 122.097 120.300 -0.333 0.000 2.620 45 Y HA 0.251 3.993 4.550 -1.346 0.000 0.330 45 Y C 1.442 177.149 175.900 -0.322 0.000 1.186 45 Y CA 0.524 58.371 58.100 -0.422 0.000 1.467 45 Y CB 0.340 38.176 38.460 -1.040 0.000 1.262 45 Y HN 0.529 nan 8.280 nan 0.000 0.550 46 R N 4.278 124.354 120.500 -0.707 0.000 2.509 46 R HA 0.395 3.781 4.340 -1.591 0.000 0.300 46 R C 0.880 176.709 176.300 -0.783 0.000 0.985 46 R CA 0.335 56.077 56.100 -0.597 0.000 1.092 46 R CB -0.747 29.380 30.300 -0.288 0.000 1.237 46 R HN 0.935 nan 8.270 nan 0.000 0.546 47 G N -0.482 107.310 108.800 -1.680 0.000 2.479 47 G HA2 0.346 3.351 3.960 -1.591 0.000 0.275 47 G HA3 0.346 3.351 3.960 -1.591 0.000 0.275 47 G C 1.083 175.748 174.900 -0.391 0.000 1.421 47 G CA 0.695 45.254 45.100 -0.902 0.000 1.059 47 G HN 0.689 nan 8.290 nan 0.000 0.535 48 K N -1.581 118.868 120.400 0.082 0.000 2.440 48 K HA 0.301 3.666 4.320 -1.591 0.000 0.207 48 K C 0.708 177.389 176.600 0.135 0.000 1.112 48 K CA 0.146 56.469 56.287 0.060 0.000 1.036 48 K CB -0.310 32.189 32.500 -0.000 0.000 0.935 48 K HN 0.658 nan 8.250 nan 0.000 0.564 49 H N 1.638 120.853 119.070 0.242 0.000 2.764 49 H HA 0.384 3.992 4.556 -1.580 0.000 0.341 49 H C -0.325 175.160 175.328 0.261 0.000 1.072 49 H CA 0.564 56.724 56.048 0.186 0.000 1.444 49 H CB 0.902 30.688 29.762 0.041 0.000 1.458 49 H HN 0.311 nan 8.280 nan 0.000 0.572 50 K N 2.892 123.470 120.400 0.296 0.000 2.318 50 K HA 0.379 3.744 4.320 -1.591 0.000 0.249 50 K C -0.430 176.436 176.600 0.442 0.000 0.942 50 K CA -0.953 55.545 56.287 0.352 0.000 0.808 50 K CB 2.340 35.003 32.500 0.271 0.000 1.189 50 K HN 0.352 nan 8.250 nan 0.000 0.428 51 I N 2.558 123.343 120.570 0.359 0.000 2.692 51 I HA 0.061 3.276 4.170 -1.591 0.000 0.284 51 I C 0.248 176.546 176.117 0.302 0.000 1.159 51 I CA -0.086 61.387 61.300 0.288 0.000 1.423 51 I CB 0.145 38.273 38.000 0.213 0.000 1.380 51 I HN 0.532 nan 8.210 nan 0.000 0.580 52 L N 6.752 128.051 121.223 0.128 0.000 2.280 52 L HA 0.406 3.791 4.340 -1.591 0.000 0.287 52 L C -0.800 176.106 176.870 0.061 0.000 1.023 52 L CA -0.566 54.193 54.840 -0.136 0.000 0.819 52 L CB 1.456 43.115 42.059 -0.667 0.000 1.212 52 L HN 0.260 nan 8.230 nan 0.000 0.420 53 V N 6.804 126.801 119.914 0.138 0.000 2.350 53 V HA 0.329 3.494 4.120 -1.591 0.000 0.276 53 V C 0.384 176.509 176.094 0.052 0.000 1.028 53 V CA -0.316 62.091 62.300 0.178 0.000 0.860 53 V CB 1.499 33.528 31.823 0.343 0.000 0.990 53 V HN 0.568 nan 8.190 nan 0.000 0.453 54 I N 5.148 125.704 120.570 -0.023 0.000 2.291 54 I HA 0.601 3.816 4.170 -1.591 0.000 0.290 54 I C 0.593 176.658 176.117 -0.086 0.000 1.050 54 I CA 0.081 61.353 61.300 -0.046 0.000 1.245 54 I CB 1.136 39.112 38.000 -0.039 0.000 1.405 54 I HN 0.703 nan 8.210 nan 0.000 0.478 55 A N 5.224 128.010 122.820 -0.056 0.000 2.309 55 A HA 0.920 4.285 4.320 -1.591 0.000 0.317 55 A C -0.242 177.269 177.584 -0.122 0.000 1.134 55 A CA -0.638 51.338 52.037 -0.102 0.000 0.866 55 A CB 1.185 20.152 19.000 -0.055 0.000 1.329 55 A HN 0.688 nan 8.150 nan 0.000 0.477 56 A N 0.119 122.830 122.820 -0.181 0.000 2.331 56 A HA 0.531 3.896 4.320 -1.591 0.000 0.283 56 A C -0.106 177.381 177.584 -0.163 0.000 1.142 56 A CA 0.006 51.944 52.037 -0.165 0.000 0.812 56 A CB 0.144 19.025 19.000 -0.198 0.000 1.074 56 A HN 0.758 nan 8.150 nan 0.000 0.497 57 D N 0.573 120.909 120.400 -0.106 0.000 2.431 57 D HA 0.193 3.878 4.640 -1.591 0.000 0.213 57 D C 0.008 176.268 176.300 -0.067 0.000 1.130 57 D CA 0.036 53.987 54.000 -0.080 0.000 0.834 57 D CB 0.412 41.187 40.800 -0.042 0.000 0.985 57 D HN 0.446 nan 8.370 nan 0.000 0.504 58 E N 0.508 120.656 120.200 -0.085 0.000 2.248 58 E HA 0.366 3.761 4.350 -1.591 0.000 0.267 58 E C 0.426 176.938 176.600 -0.147 0.000 0.877 58 E CA -0.729 55.632 56.400 -0.065 0.000 0.759 58 E CB 2.221 31.910 29.700 -0.018 0.000 1.182 58 E HN -0.074 nan 8.360 nan 0.000 0.418 59 R N 3.045 123.421 120.500 -0.206 0.000 2.175 59 R HA 0.153 3.539 4.340 -1.591 0.000 0.202 59 R C -0.316 175.610 176.300 -0.624 0.000 1.018 59 R CA 0.332 56.153 56.100 -0.464 0.000 1.029 59 R CB 0.214 30.132 30.300 -0.636 0.000 0.959 59 R HN 0.471 nan 8.270 nan 0.000 0.480 60 Y N 1.124 121.386 120.300 -0.063 0.000 2.335 60 Y HA 0.332 3.928 4.550 -1.590 0.000 0.339 60 Y C -0.504 175.393 175.900 -0.006 0.000 0.987 60 Y CA -1.081 56.990 58.100 -0.049 0.000 1.140 60 Y CB 1.469 39.907 38.460 -0.038 0.000 1.173 60 Y HN -0.021 nan 8.280 nan 0.000 0.486 61 L N 7.294 128.595 121.223 0.130 0.000 2.296 61 L HA 0.666 4.051 4.340 -1.591 0.000 0.286 61 L C -2.849 174.137 176.870 0.193 0.000 1.023 61 L CA -2.477 52.451 54.840 0.147 0.000 0.812 61 L CB 1.402 43.541 42.059 0.133 0.000 1.223 61 L HN 0.303 nan 8.230 nan 0.000 0.421 62 P HA 0.340 nan 4.420 nan 0.000 0.286 62 P C -0.954 176.418 177.300 0.120 0.000 1.269 62 P CA -0.378 62.806 63.100 0.140 0.000 0.787 62 P CB 1.017 32.791 31.700 0.123 0.000 0.920 63 T N -1.434 113.179 114.554 0.099 0.000 2.884 63 T HA 0.202 3.597 4.350 -1.591 0.000 0.277 63 T C 1.131 175.876 174.700 0.075 0.000 0.976 63 T CA -0.449 61.686 62.100 0.058 0.000 0.956 63 T CB 0.439 69.310 68.868 0.006 0.000 1.113 63 T HN 0.358 nan 8.240 nan 0.000 0.554 64 D N 0.182 120.632 120.400 0.083 0.000 2.218 64 D HA -0.194 3.491 4.640 -1.591 0.000 0.204 64 D C 1.039 177.387 176.300 0.080 0.000 0.976 64 D CA 1.365 55.426 54.000 0.102 0.000 0.853 64 D CB -0.803 40.085 40.800 0.146 0.000 0.939 64 D HN 0.864 nan 8.370 nan 0.000 0.481 65 N N -1.471 117.267 118.700 0.063 0.000 2.273 65 N HA 0.233 4.019 4.740 -1.591 0.000 0.231 65 N C 1.182 176.722 175.510 0.048 0.000 1.134 65 N CA 0.110 53.188 53.050 0.047 0.000 0.856 65 N CB 0.602 39.104 38.487 0.025 0.000 1.068 65 N HN 0.239 nan 8.380 nan 0.000 0.510 66 G N 1.099 109.936 108.800 0.061 0.000 2.245 66 G HA2 -0.348 2.657 3.960 -1.591 0.000 0.264 66 G HA3 -0.348 2.657 3.960 -1.591 0.000 0.264 66 G C -0.038 174.912 174.900 0.084 0.000 0.985 66 G CA 0.270 45.409 45.100 0.065 0.000 0.625 66 G HN 0.447 nan 8.290 nan 0.000 0.536 67 K N 0.170 120.631 120.400 0.101 0.000 2.237 67 K HA 0.540 3.906 4.320 -1.591 0.000 0.270 67 K C -0.001 176.707 176.600 0.181 0.000 1.015 67 K CA -0.690 55.703 56.287 0.177 0.000 0.949 67 K CB 0.911 33.526 32.500 0.190 0.000 0.976 67 K HN 0.029 nan 8.250 nan 0.000 0.472 68 L N 2.847 124.189 121.223 0.199 0.000 2.312 68 L HA 0.304 3.689 4.340 -1.591 0.000 0.281 68 L C -0.517 176.559 176.870 0.343 0.000 1.070 68 L CA -0.308 54.660 54.840 0.214 0.000 0.805 68 L CB 0.359 42.483 42.059 0.108 0.000 1.174 68 L HN 0.466 nan 8.230 nan 0.000 0.434 69 F N 2.473 122.504 119.950 0.135 0.000 2.405 69 F HA 0.294 3.866 4.527 -1.591 0.000 0.355 69 F C 0.628 176.484 175.800 0.093 0.000 1.121 69 F CA -0.958 57.090 58.000 0.079 0.000 1.112 69 F CB 1.338 40.325 39.000 -0.021 0.000 1.126 69 F HN 0.450 nan 8.300 nan 0.000 0.481 70 S N 5.403 121.082 115.700 -0.035 0.000 2.701 70 S HA 0.263 3.778 4.470 -1.591 0.000 0.317 70 S C 0.306 174.648 174.600 -0.431 0.000 1.149 70 S CA 0.129 58.143 58.200 -0.310 0.000 1.052 70 S CB -0.515 62.498 63.200 -0.311 0.000 1.257 70 S HN 0.974 nan 8.310 nan 0.000 0.532 71 T N 3.397 117.559 114.554 -0.652 0.000 2.628 71 T HA 0.897 4.292 4.350 -1.591 0.000 0.223 71 T C 0.592 175.063 174.700 -0.380 0.000 0.959 71 T CA 0.564 62.353 62.100 -0.518 0.000 1.113 71 T CB 0.646 69.096 68.868 -0.696 0.000 2.140 71 T HN 1.128 nan 8.240 nan 0.000 0.516 72 G N 0.852 109.451 108.800 -0.335 0.000 2.270 72 G HA2 0.064 3.070 3.960 -1.591 0.000 0.268 72 G HA3 0.064 3.070 3.960 -1.591 0.000 0.268 72 G C -1.381 173.326 174.900 -0.320 0.000 1.312 72 G CA -0.627 44.270 45.100 -0.338 0.000 1.050 72 G HN 0.774 nan 8.290 nan 0.000 0.474 73 N N 0.469 118.944 118.700 -0.374 0.000 2.529 73 N HA 0.355 4.140 4.740 -1.591 0.000 0.278 73 N C -0.369 175.032 175.510 -0.182 0.000 1.146 73 N CA -0.031 52.847 53.050 -0.286 0.000 0.980 73 N CB 1.017 39.249 38.487 -0.426 0.000 1.124 73 N HN 0.641 nan 8.380 nan 0.000 0.458 74 H N 3.135 122.084 119.070 -0.201 0.000 2.742 74 H HA 0.162 3.763 4.556 -1.592 0.000 0.302 74 H C -1.478 173.742 175.328 -0.179 0.000 1.069 74 H CA -1.252 54.653 56.048 -0.238 0.000 1.446 74 H CB 1.129 30.778 29.762 -0.189 0.000 1.462 74 H HN 0.427 nan 8.280 nan 0.000 0.499 75 P HA -0.229 nan 4.420 nan 0.000 0.214 75 P C 1.282 178.496 177.300 -0.143 0.000 1.163 75 P CA 1.492 64.302 63.100 -0.485 0.000 0.889 75 P CB 0.238 31.488 31.700 -0.751 0.000 0.790 76 I N -0.373 120.242 120.570 0.075 0.000 2.208 76 I HA -0.246 2.969 4.170 -1.591 0.000 0.245 76 I C 2.130 178.315 176.117 0.112 0.000 1.097 76 I CA 1.640 63.010 61.300 0.116 0.000 1.363 76 I CB -0.760 37.335 38.000 0.157 0.000 1.051 76 I HN 0.019 nan 8.210 nan 0.000 0.413 77 E N -0.080 120.218 120.200 0.163 0.000 2.274 77 E HA -0.113 3.282 4.350 -1.591 0.000 0.194 77 E C 1.954 178.724 176.600 0.282 0.000 0.996 77 E CA 1.324 57.794 56.400 0.116 0.000 0.840 77 E CB -0.013 29.696 29.700 0.014 0.000 0.772 77 E HN 0.508 nan 8.360 nan 0.000 0.491 78 T N 0.899 115.603 114.554 0.251 0.000 2.925 78 T HA 0.062 3.458 4.350 -1.591 0.000 0.245 78 T C 1.941 176.815 174.700 0.290 0.000 1.025 78 T CA 0.386 62.713 62.100 0.378 0.000 1.149 78 T CB 0.022 69.069 68.868 0.300 0.000 0.866 78 T HN 0.041 nan 8.240 nan 0.000 0.437 79 L N 0.696 122.012 121.223 0.155 0.000 2.179 79 L HA 0.137 3.522 4.340 -1.591 0.000 0.208 79 L C 2.428 179.361 176.870 0.105 0.000 1.096 79 L CA 0.635 55.598 54.840 0.206 0.000 0.779 79 L CB -0.559 41.604 42.059 0.173 0.000 0.922 79 L HN 0.203 nan 8.230 nan 0.000 0.443 80 L N -0.003 121.252 121.223 0.054 0.000 1.994 80 L HA -0.132 3.253 4.340 -1.591 0.000 0.208 80 L C 0.010 176.939 176.870 0.099 0.000 1.071 80 L CA 1.707 56.579 54.840 0.054 0.000 0.745 80 L CB -1.886 40.204 42.059 0.052 0.000 0.892 80 L HN 0.201 nan 8.230 nan 0.000 0.431 81 P HA -0.171 nan 4.420 nan 0.000 0.214 81 P C 1.822 178.998 177.300 -0.207 0.000 1.163 81 P CA 1.080 64.074 63.100 -0.178 0.000 0.883 81 P CB 0.049 31.478 31.700 -0.451 0.000 0.788 82 L N -2.217 118.853 121.223 -0.255 0.000 2.187 82 L HA -0.181 3.205 4.340 -1.591 0.000 0.213 82 L C 2.350 179.092 176.870 -0.213 0.000 1.100 82 L CA 1.603 56.303 54.840 -0.233 0.000 0.765 82 L CB -1.719 40.188 42.059 -0.252 0.000 0.904 82 L HN 0.000 nan 8.230 nan 0.000 0.437 83 Y N -0.573 119.436 120.300 -0.486 0.000 2.163 83 Y HA -0.275 3.321 4.550 -1.590 0.000 0.288 83 Y C 2.757 178.463 175.900 -0.324 0.000 1.136 83 Y CA 1.906 59.518 58.100 -0.813 0.000 1.147 83 Y CB -0.116 37.915 38.460 -0.714 0.000 0.987 83 Y HN 0.305 nan 8.280 nan 0.000 0.509 84 H N -0.579 118.488 119.070 -0.005 0.000 2.326 84 H HA -0.140 3.457 4.556 -1.598 0.000 0.301 84 H C 2.248 177.475 175.328 -0.170 0.000 1.081 84 H CA 2.150 58.212 56.048 0.024 0.000 1.334 84 H CB -0.440 29.355 29.762 0.055 0.000 1.385 84 H HN 0.281 nan 8.280 nan 0.000 0.504 85 L N -0.492 120.718 121.223 -0.022 0.000 2.127 85 L HA -0.235 3.151 4.340 -1.591 0.000 0.211 85 L C 2.380 179.326 176.870 0.127 0.000 1.089 85 L CA 1.511 56.342 54.840 -0.016 0.000 0.757 85 L CB -0.362 41.630 42.059 -0.112 0.000 0.899 85 L HN 0.408 nan 8.230 nan 0.000 0.434 86 H N 0.148 119.200 119.070 -0.031 0.000 2.261 86 H HA -0.102 3.500 4.556 -1.591 0.000 0.301 86 H C 2.154 177.458 175.328 -0.041 0.000 1.067 86 H CA 1.656 57.719 56.048 0.025 0.000 1.297 86 H CB -0.050 29.709 29.762 -0.004 0.000 1.377 86 H HN 0.216 nan 8.280 nan 0.000 0.492 87 A N 0.384 123.131 122.820 -0.121 0.000 2.186 87 A HA -0.044 3.321 4.320 -1.591 0.000 0.219 87 A C 2.213 179.751 177.584 -0.078 0.000 1.159 87 A CA 1.411 53.389 52.037 -0.098 0.000 0.680 87 A CB -1.034 17.968 19.000 0.002 0.000 0.787 87 A HN 0.620 nan 8.150 nan 0.000 0.467 88 A N -2.206 120.515 122.820 -0.165 0.000 2.275 88 A HA 0.448 3.814 4.320 -1.591 0.000 0.212 88 A C 1.715 179.170 177.584 -0.216 0.000 1.201 88 A CA 1.056 52.972 52.037 -0.201 0.000 0.843 88 A CB -0.669 18.174 19.000 -0.262 0.000 0.873 88 A HN 1.767 nan 8.150 nan 0.000 0.492 89 G N -1.645 107.022 108.800 -0.222 0.000 2.213 89 G HA2 -0.230 2.775 3.960 -1.591 0.000 0.236 89 G HA3 -0.230 2.775 3.960 -1.591 0.000 0.236 89 G C -0.039 174.727 174.900 -0.224 0.000 0.991 89 G CA 0.008 44.939 45.100 -0.282 0.000 0.629 89 G HN 0.350 nan 8.290 nan 0.000 0.517 90 F N 2.305 122.303 119.950 0.080 0.000 2.420 90 F HA 0.629 4.904 4.527 -0.421 0.000 0.352 90 F C 0.746 176.640 175.800 0.156 0.000 1.108 90 F CA 0.239 58.321 58.000 0.135 0.000 1.162 90 F CB 0.883 39.887 39.000 0.007 0.000 1.118 90 F HN 0.348 nan 8.300 nan 0.000 0.510 91 E N 3.693 124.105 120.200 0.354 0.000 2.250 91 E HA 0.679 4.074 4.350 -1.591 0.000 0.269 91 E C -1.207 175.637 176.600 0.407 0.000 1.018 91 E CA -0.670 55.934 56.400 0.340 0.000 0.873 91 E CB 1.273 31.083 29.700 0.184 0.000 1.134 91 E HN 0.512 nan 8.360 nan 0.000 0.403 92 F N -1.278 118.783 119.950 0.184 0.000 2.561 92 F HA 0.757 4.322 4.527 -1.603 0.000 0.321 92 F C -0.219 175.638 175.800 0.095 0.000 1.065 92 F CA -1.492 56.598 58.000 0.149 0.000 0.934 92 F CB 2.061 41.142 39.000 0.135 0.000 1.215 92 F HN 0.476 nan 8.300 nan 0.000 0.471 93 E N 2.585 122.886 120.200 0.167 0.000 2.244 93 E HA 0.538 3.933 4.350 -1.591 0.000 0.260 93 E C -1.719 174.915 176.600 0.057 0.000 0.884 93 E CA -0.847 55.568 56.400 0.024 0.000 0.777 93 E CB 2.064 31.854 29.700 0.150 0.000 1.197 93 E HN 0.699 nan 8.360 nan 0.000 0.416 94 V N 2.481 122.374 119.914 -0.035 0.000 2.649 94 V HA 0.700 3.865 4.120 -1.591 0.000 0.292 94 V C 0.273 176.361 176.094 -0.009 0.000 1.055 94 V CA -0.226 62.074 62.300 -0.000 0.000 1.023 94 V CB 1.093 32.851 31.823 -0.109 0.000 0.992 94 V HN 0.767 nan 8.190 nan 0.000 0.480 95 A N 3.040 125.862 122.820 0.005 0.000 2.539 95 A HA 0.852 4.217 4.320 -1.591 0.000 0.296 95 A C -0.470 177.109 177.584 -0.009 0.000 1.073 95 A CA -0.526 51.503 52.037 -0.013 0.000 0.700 95 A CB 2.235 21.213 19.000 -0.038 0.000 1.296 95 A HN 0.682 nan 8.150 nan 0.000 0.405 96 T N 1.197 115.744 114.554 -0.013 0.000 2.906 96 T HA 0.427 3.822 4.350 -1.591 0.000 0.295 96 T C 1.353 176.042 174.700 -0.017 0.000 1.061 96 T CA -0.453 61.636 62.100 -0.018 0.000 1.000 96 T CB 1.083 69.941 68.868 -0.016 0.000 1.103 96 T HN 0.475 nan 8.240 nan 0.000 0.486 97 I N 1.428 121.987 120.570 -0.018 0.000 2.194 97 I HA -0.218 2.998 4.170 -1.591 0.000 0.246 97 I C 2.565 178.677 176.117 -0.007 0.000 1.093 97 I CA 1.804 63.098 61.300 -0.010 0.000 1.355 97 I CB -0.201 37.796 38.000 -0.006 0.000 1.046 97 I HN 0.682 nan 8.210 nan 0.000 0.413 98 S N -0.487 115.208 115.700 -0.007 0.000 2.421 98 S HA 0.188 3.703 4.470 -1.591 0.000 0.224 98 S C 1.726 176.324 174.600 -0.003 0.000 1.035 98 S CA 0.631 58.829 58.200 -0.004 0.000 0.953 98 S CB 0.721 63.920 63.200 -0.002 0.000 0.810 98 S HN 0.584 nan 8.310 nan 0.000 0.497 99 G N 0.808 109.606 108.800 -0.004 0.000 2.201 99 G HA2 -0.159 2.847 3.960 -1.591 0.000 0.212 99 G HA3 -0.159 2.847 3.960 -1.591 0.000 0.212 99 G C 0.000 174.902 174.900 0.004 0.000 0.994 99 G CA -0.015 45.084 45.100 -0.002 0.000 0.644 99 G HN 0.488 nan 8.290 nan 0.000 0.508 100 L N 2.193 123.418 121.223 0.003 0.000 2.473 100 L HA 0.467 3.852 4.340 -1.591 0.000 0.268 100 L C 1.917 178.794 176.870 0.011 0.000 1.215 100 L CA -0.286 54.559 54.840 0.008 0.000 0.823 100 L CB 0.440 42.502 42.059 0.006 0.000 1.099 100 L HN 0.517 nan 8.230 nan 0.000 0.483 101 M N -0.420 119.195 119.600 0.025 0.000 2.252 101 M HA 0.148 3.673 4.480 -1.591 0.000 0.321 101 M C -0.033 176.267 176.300 -0.001 0.000 1.070 101 M CA -0.032 55.294 55.300 0.043 0.000 1.143 101 M CB -0.190 32.455 32.600 0.075 0.000 1.498 101 M HN 0.423 nan 8.290 nan 0.000 0.445 102 T N 2.572 117.124 114.554 -0.004 0.000 2.940 102 T HA 0.182 3.577 4.350 -1.591 0.000 0.309 102 T C 0.072 174.588 174.700 -0.307 0.000 1.056 102 T CA -0.320 61.663 62.100 -0.195 0.000 1.137 102 T CB 0.245 68.955 68.868 -0.263 0.000 0.976 102 T HN 0.430 nan 8.240 nan 0.000 0.547 103 K N 2.882 123.030 120.400 -0.420 0.000 2.367 103 K HA 0.425 3.790 4.320 -1.591 0.000 0.263 103 K C -0.792 175.470 176.600 -0.563 0.000 1.000 103 K CA -0.274 55.805 56.287 -0.347 0.000 0.891 103 K CB 0.926 33.281 32.500 -0.242 0.000 1.117 103 K HN 0.496 nan 8.250 nan 0.000 0.443 104 F N 0.600 120.266 119.950 -0.474 0.000 2.440 104 F HA 0.247 3.817 4.527 -1.595 0.000 0.328 104 F C 0.978 176.224 175.800 -0.924 0.000 1.070 104 F CA -0.784 56.724 58.000 -0.820 0.000 1.011 104 F CB 1.461 39.710 39.000 -1.251 0.000 1.226 104 F HN 0.320 nan 8.300 nan 0.000 0.491 105 E N 1.710 121.444 120.200 -0.777 0.000 1.998 105 E HA 0.070 3.465 4.350 -1.591 0.000 0.257 105 E C -0.265 175.608 176.600 -1.212 0.000 1.038 105 E CA -0.110 55.577 56.400 -1.188 0.000 0.869 105 E CB 0.170 28.857 29.700 -1.688 0.000 1.135 105 E HN 0.584 nan 8.360 nan 0.000 0.430 106 Y N 1.218 121.161 120.300 -0.596 0.000 2.403 106 Y HA -0.213 3.382 4.550 -1.590 0.000 0.291 106 Y C 1.848 177.520 175.900 -0.380 0.000 1.143 106 Y CA 0.809 58.646 58.100 -0.438 0.000 1.257 106 Y CB -0.145 38.172 38.460 -0.238 0.000 0.984 106 Y HN 0.681 nan 8.280 nan 0.000 0.550 107 W N -1.480 119.719 121.300 -0.168 0.000 2.721 107 W HA 0.220 3.928 4.660 -1.588 0.000 0.245 107 W C 1.064 177.470 176.519 -0.188 0.000 1.276 107 W CA 0.785 58.001 57.345 -0.215 0.000 1.342 107 W CB -0.668 28.627 29.460 -0.276 0.000 1.135 107 W HN 0.102 nan 8.180 nan 0.000 0.654 108 A N 0.528 123.135 122.820 -0.355 0.000 2.538 108 A HA 0.336 3.702 4.320 -1.591 0.000 0.269 108 A C 0.293 177.627 177.584 -0.416 0.000 1.231 108 A CA -0.480 51.349 52.037 -0.346 0.000 0.948 108 A CB -0.357 18.176 19.000 -0.778 0.000 1.110 108 A HN 0.082 nan 8.150 nan 0.000 0.529 109 M N 2.137 121.514 119.600 -0.373 0.000 2.162 109 M HA 0.319 3.844 4.480 -1.591 0.000 0.356 109 M C -2.326 173.852 176.300 -0.202 0.000 1.303 109 M CA -2.371 52.715 55.300 -0.356 0.000 1.116 109 M CB 0.727 33.138 32.600 -0.316 0.000 1.632 109 M HN -0.044 nan 8.290 nan 0.000 0.469 110 P HA 0.046 nan 4.420 nan 0.000 0.231 110 P C -0.983 176.272 177.300 -0.075 0.000 1.756 110 P CA -0.078 62.961 63.100 -0.102 0.000 0.990 110 P CB -0.328 31.318 31.700 -0.091 0.000 1.973 111 Q N 1.753 121.513 119.800 -0.067 0.000 2.414 111 Q HA 0.214 3.599 4.340 -1.591 0.000 0.288 111 Q C 1.444 177.430 176.000 -0.023 0.000 1.086 111 Q CA 2.100 57.880 55.803 -0.037 0.000 0.943 111 Q CB -0.238 28.482 28.738 -0.031 0.000 1.282 111 Q HN 0.419 nan 8.270 nan 0.000 0.438 112 K N 0.282 120.678 120.400 -0.008 0.000 3.423 112 K HA -0.162 3.203 4.320 -1.591 0.000 0.306 112 K C -0.377 176.219 176.600 -0.006 0.000 1.331 112 K CA 1.163 57.447 56.287 -0.004 0.000 0.905 112 K CB -2.427 30.069 32.500 -0.008 0.000 1.332 112 K HN 0.758 nan 8.250 nan 0.000 0.473 113 D N 0.609 121.005 120.400 -0.007 0.000 2.454 113 D HA 0.290 3.976 4.640 -1.591 0.000 0.225 113 D C 0.982 177.286 176.300 0.006 0.000 1.081 113 D CA -0.406 53.585 54.000 -0.015 0.000 0.864 113 D CB 0.944 41.721 40.800 -0.037 0.000 1.040 113 D HN 0.307 nan 8.370 nan 0.000 0.517 114 E N 2.571 122.776 120.200 0.008 0.000 2.393 114 E HA -0.179 3.216 4.350 -1.591 0.000 0.201 114 E C 0.707 177.337 176.600 0.051 0.000 1.025 114 E CA 1.003 57.421 56.400 0.029 0.000 0.856 114 E CB 0.478 30.192 29.700 0.022 0.000 0.771 114 E HN 0.607 nan 8.360 nan 0.000 0.526 115 K N -0.614 119.801 120.400 0.025 0.000 2.362 115 K HA 0.110 3.475 4.320 -1.591 0.000 0.203 115 K C 2.094 178.760 176.600 0.110 0.000 1.198 115 K CA 0.164 56.483 56.287 0.053 0.000 0.908 115 K CB 0.383 32.823 32.500 -0.099 0.000 1.236 115 K HN -0.138 nan 8.250 nan 0.000 0.487 116 V N 2.014 121.924 119.914 -0.007 0.000 2.427 116 V HA -0.213 2.952 4.120 -1.591 0.000 0.248 116 V C 2.225 178.467 176.094 0.247 0.000 1.051 116 V CA 1.454 63.807 62.300 0.088 0.000 1.048 116 V CB -0.296 31.503 31.823 -0.039 0.000 0.666 116 V HN 0.311 nan 8.190 nan 0.000 0.456 117 M N -0.641 119.061 119.600 0.171 0.000 2.156 117 M HA -0.020 3.505 4.480 -1.591 0.000 0.264 117 M C 0.072 176.531 176.300 0.266 0.000 1.067 117 M CA 1.776 57.206 55.300 0.216 0.000 1.131 117 M CB -2.495 30.182 32.600 0.129 0.000 1.368 117 M HN 0.263 nan 8.290 nan 0.000 0.416 118 P HA -0.142 nan 4.420 nan 0.000 0.216 118 P C 1.742 179.199 177.300 0.263 0.000 1.153 118 P CA 1.048 64.267 63.100 0.198 0.000 0.848 118 P CB -0.339 31.470 31.700 0.181 0.000 0.787 119 F N -0.529 119.576 119.950 0.260 0.000 2.091 119 F HA -0.282 3.288 4.527 -1.595 0.000 0.299 119 F C 2.106 178.148 175.800 0.403 0.000 1.103 119 F CA 1.371 59.568 58.000 0.328 0.000 1.228 119 F CB -0.744 38.511 39.000 0.426 0.000 0.984 119 F HN -0.175 nan 8.300 nan 0.000 0.477 120 F N 1.820 121.841 119.950 0.119 0.000 2.046 120 F HA -0.208 3.362 4.527 -1.595 0.000 0.297 120 F C 2.425 178.245 175.800 0.033 0.000 1.123 120 F CA 2.106 60.116 58.000 0.017 0.000 1.199 120 F CB -0.968 38.039 39.000 0.011 0.000 0.972 120 F HN -0.033 nan 8.300 nan 0.000 0.474 121 E N 0.446 120.533 120.200 -0.188 0.000 2.130 121 E HA -0.272 3.123 4.350 -1.591 0.000 0.196 121 E C 2.086 178.523 176.600 -0.272 0.000 0.998 121 E CA 1.761 57.989 56.400 -0.288 0.000 0.806 121 E CB -0.652 29.002 29.700 -0.077 0.000 0.738 121 E HN 0.671 nan 8.360 nan 0.000 0.459 122 Q N -0.644 119.024 119.800 -0.219 0.000 2.472 122 Q HA -0.070 3.315 4.340 -1.591 0.000 0.208 122 Q C 0.412 176.017 176.000 -0.660 0.000 0.958 122 Q CA 0.665 56.244 55.803 -0.373 0.000 0.932 122 Q CB 0.049 28.574 28.738 -0.354 0.000 1.007 122 Q HN 0.464 nan 8.270 nan 0.000 0.508 123 H N -1.729 117.172 119.070 -0.281 0.000 3.007 123 H HA 0.159 3.764 4.556 -1.585 0.000 0.251 123 H C 0.950 176.206 175.328 -0.121 0.000 1.188 123 H CA -0.295 55.611 56.048 -0.237 0.000 1.017 123 H CB 0.559 30.189 29.762 -0.220 0.000 1.805 123 H HN -0.028 nan 8.280 nan 0.000 0.659 124 K N 0.707 121.015 120.400 -0.154 0.000 2.063 124 K HA -0.178 3.188 4.320 -1.591 0.000 0.208 124 K C 2.241 178.869 176.600 0.046 0.000 1.048 124 K CA 1.529 57.728 56.287 -0.146 0.000 0.928 124 K CB 0.041 32.268 32.500 -0.454 0.000 0.713 124 K HN 0.182 nan 8.250 nan 0.000 0.442 125 S N 0.824 116.492 115.700 -0.053 0.000 2.374 125 S HA -0.146 3.369 4.470 -1.591 0.000 0.227 125 S C 1.912 176.492 174.600 -0.034 0.000 1.037 125 S CA 1.363 59.539 58.200 -0.039 0.000 1.024 125 S CB -0.307 62.842 63.200 -0.085 0.000 0.861 125 S HN 0.368 nan 8.310 nan 0.000 0.456 126 L N -0.500 120.658 121.223 -0.108 0.000 2.127 126 L HA -0.088 3.297 4.340 -1.591 0.000 0.211 126 L C 2.100 178.860 176.870 -0.183 0.000 1.089 126 L CA 1.280 55.987 54.840 -0.222 0.000 0.757 126 L CB -0.501 41.285 42.059 -0.456 0.000 0.899 126 L HN 0.341 nan 8.230 nan 0.000 0.434 127 F N -1.183 118.852 119.950 0.142 0.000 2.317 127 F HA 0.022 3.593 4.527 -1.593 0.000 0.293 127 F C 2.701 178.563 175.800 0.102 0.000 1.085 127 F CA 0.559 58.667 58.000 0.181 0.000 1.390 127 F CB -0.309 38.925 39.000 0.390 0.000 1.077 127 F HN -0.162 nan 8.300 nan 0.000 0.517 128 R N 0.173 120.833 120.500 0.266 0.000 2.075 128 R HA -0.078 3.307 4.340 -1.591 0.000 0.232 128 R C 0.448 176.799 176.300 0.085 0.000 1.126 128 R CA 1.031 57.227 56.100 0.160 0.000 0.963 128 R CB -0.518 29.851 30.300 0.115 0.000 0.858 128 R HN 0.114 nan 8.270 nan 0.000 0.435 129 N N 0.985 119.714 118.700 0.048 0.000 3.114 129 N HA 0.170 3.955 4.740 -1.591 0.000 0.289 129 N C -2.506 173.004 175.510 0.000 0.000 1.519 129 N CA -1.760 51.299 53.050 0.015 0.000 1.026 129 N CB 0.856 39.340 38.487 -0.006 0.000 1.306 129 N HN 0.080 nan 8.380 nan 0.000 0.495 130 P HA 0.181 nan 4.420 nan 0.000 0.274 130 P C -0.376 176.920 177.300 -0.008 0.000 1.256 130 P CA -0.285 62.815 63.100 0.000 0.000 0.795 130 P CB 1.767 33.482 31.700 0.025 0.000 1.038 131 K N 0.189 120.581 120.400 -0.013 0.000 2.098 131 K HA 0.234 3.599 4.320 -1.591 0.000 0.258 131 K C 0.317 176.910 176.600 -0.011 0.000 0.973 131 K CA -0.709 55.571 56.287 -0.011 0.000 0.898 131 K CB 0.784 33.279 32.500 -0.008 0.000 1.057 131 K HN 0.279 nan 8.250 nan 0.000 0.447 132 K N 3.521 123.914 120.400 -0.011 0.000 2.316 132 K HA 0.025 3.390 4.320 -1.591 0.000 0.289 132 K C 1.032 177.622 176.600 -0.017 0.000 1.070 132 K CA -0.217 56.063 56.287 -0.012 0.000 0.928 132 K CB 0.572 33.067 32.500 -0.009 0.000 1.039 132 K HN 0.428 nan 8.250 nan 0.000 0.480 133 L N 5.359 126.570 121.223 -0.020 0.000 2.197 133 L HA -0.217 3.169 4.340 -1.591 0.000 0.215 133 L C 1.871 178.725 176.870 -0.027 0.000 1.095 133 L CA 2.382 57.205 54.840 -0.029 0.000 0.764 133 L CB -0.587 41.458 42.059 -0.024 0.000 0.897 133 L HN 0.861 nan 8.230 nan 0.000 0.436 134 A N -1.292 121.517 122.820 -0.018 0.000 1.968 134 A HA -0.149 3.216 4.320 -1.591 0.000 0.217 134 A C 1.926 179.497 177.584 -0.021 0.000 1.169 134 A CA 1.496 53.524 52.037 -0.016 0.000 0.638 134 A CB -0.547 18.448 19.000 -0.008 0.000 0.812 134 A HN 0.525 nan 8.150 nan 0.000 0.446 135 D N 0.061 120.449 120.400 -0.020 0.000 2.097 135 D HA -0.097 3.588 4.640 -1.591 0.000 0.197 135 D C 2.124 178.407 176.300 -0.027 0.000 0.984 135 D CA 1.553 55.541 54.000 -0.020 0.000 0.826 135 D CB -0.522 40.269 40.800 -0.015 0.000 0.973 135 D HN 0.248 nan 8.370 nan 0.000 0.460 136 V N 1.117 121.013 119.914 -0.029 0.000 2.343 136 V HA -0.206 2.959 4.120 -1.591 0.000 0.247 136 V C 2.745 178.790 176.094 -0.083 0.000 1.051 136 V CA 1.057 63.337 62.300 -0.032 0.000 1.036 136 V CB -0.670 31.125 31.823 -0.046 0.000 0.654 136 V HN 0.035 nan 8.190 nan 0.000 0.451 137 V N 0.584 120.447 119.914 -0.085 0.000 2.295 137 V HA -0.270 2.896 4.120 -1.591 0.000 0.246 137 V C 2.764 178.802 176.094 -0.093 0.000 1.049 137 V CA 2.096 64.334 62.300 -0.103 0.000 1.024 137 V CB -1.252 30.541 31.823 -0.050 0.000 0.648 137 V HN 0.565 nan 8.190 nan 0.000 0.447 138 A N -0.979 121.808 122.820 -0.055 0.000 2.076 138 A HA -0.190 3.175 4.320 -1.591 0.000 0.220 138 A C 2.299 179.854 177.584 -0.049 0.000 1.160 138 A CA 2.124 54.138 52.037 -0.040 0.000 0.653 138 A CB -0.423 18.562 19.000 -0.024 0.000 0.801 138 A HN 0.501 nan 8.150 nan 0.000 0.455 139 S N -1.031 114.626 115.700 -0.071 0.000 2.540 139 S HA 0.268 3.783 4.470 -1.591 0.000 0.218 139 S C 0.066 174.595 174.600 -0.118 0.000 0.977 139 S CA -0.473 57.684 58.200 -0.073 0.000 0.918 139 S CB -0.177 62.986 63.200 -0.062 0.000 0.806 139 S HN 0.305 nan 8.310 nan 0.000 0.496 140 L N 4.803 125.906 121.223 -0.200 0.000 2.477 140 L HA 0.297 3.682 4.340 -1.591 0.000 0.272 140 L C 0.397 177.181 176.870 -0.144 0.000 1.157 140 L CA 0.320 54.925 54.840 -0.391 0.000 0.889 140 L CB -0.230 41.372 42.059 -0.760 0.000 1.158 140 L HN 0.372 nan 8.230 nan 0.000 0.473 141 N N 2.412 121.123 118.700 0.019 0.000 2.647 141 N HA 0.344 4.130 4.740 -1.591 0.000 0.266 141 N C 0.359 176.112 175.510 0.406 0.000 1.373 141 N CA -0.245 52.927 53.050 0.203 0.000 0.807 141 N CB 1.264 39.814 38.487 0.105 0.000 1.513 141 N HN 0.326 nan 8.380 nan 0.000 0.505 142 A N -0.053 122.956 122.820 0.316 0.000 2.093 142 A HA -0.204 3.161 4.320 -1.591 0.000 0.222 142 A C 0.958 178.703 177.584 0.267 0.000 1.162 142 A CA 1.954 54.155 52.037 0.273 0.000 0.655 142 A CB -0.639 18.452 19.000 0.151 0.000 0.805 142 A HN 0.712 nan 8.150 nan 0.000 0.461 143 D N -0.780 119.754 120.400 0.224 0.000 2.360 143 D HA 0.142 3.827 4.640 -1.591 0.000 0.210 143 D C 0.252 176.646 176.300 0.157 0.000 1.047 143 D CA 0.144 54.249 54.000 0.175 0.000 0.854 143 D CB 0.111 40.971 40.800 0.100 0.000 0.936 143 D HN 0.209 nan 8.370 nan 0.000 0.514 144 S N 1.393 117.214 115.700 0.201 0.000 2.702 144 S HA 0.116 3.631 4.470 -1.591 0.000 0.314 144 S C 0.705 175.339 174.600 0.056 0.000 1.244 144 S CA 0.399 58.634 58.200 0.059 0.000 1.058 144 S CB 0.250 63.442 63.200 -0.013 0.000 0.783 144 S HN 0.423 nan 8.310 nan 0.000 0.503 145 E N 3.041 123.071 120.200 -0.284 0.000 1.979 145 E HA 0.265 3.660 4.350 -1.591 0.000 0.285 145 E C -0.298 176.062 176.600 -0.400 0.000 1.188 145 E CA -0.228 55.875 56.400 -0.494 0.000 1.214 145 E CB -0.375 28.971 29.700 -0.589 0.000 1.210 145 E HN 0.762 nan 8.360 nan 0.000 0.477 146 Y N -0.066 120.390 120.300 0.260 0.000 2.664 146 Y HA 0.412 3.997 4.550 -1.609 0.000 0.278 146 Y C 2.498 178.601 175.900 0.338 0.000 1.130 146 Y CA 0.348 58.632 58.100 0.307 0.000 1.260 146 Y CB 0.583 39.255 38.460 0.353 0.000 1.369 146 Y HN 0.722 nan 8.280 nan 0.000 0.499 147 A N 0.182 123.356 122.820 0.591 0.000 4.219 147 A HA -0.043 3.322 4.320 -1.591 0.000 0.252 147 A C 0.829 178.637 177.584 0.374 0.000 0.737 147 A CA 1.470 53.739 52.037 0.386 0.000 1.245 147 A CB -1.885 17.074 19.000 -0.068 0.000 1.105 147 A HN 1.210 nan 8.150 nan 0.000 0.713 148 A N -1.775 121.255 122.820 0.349 0.000 2.590 148 A HA 0.638 4.003 4.320 -1.591 0.000 0.294 148 A C -0.867 176.873 177.584 0.261 0.000 1.046 148 A CA 0.160 52.371 52.037 0.289 0.000 0.684 148 A CB 0.560 19.652 19.000 0.153 0.000 1.279 148 A HN 1.118 nan 8.150 nan 0.000 0.415 149 I N 1.659 122.378 120.570 0.248 0.000 2.378 149 I HA 0.460 3.675 4.170 -1.591 0.000 0.291 149 I C -1.142 175.141 176.117 0.275 0.000 0.992 149 I CA -0.435 60.991 61.300 0.211 0.000 1.154 149 I CB 1.606 39.721 38.000 0.191 0.000 1.315 149 I HN 0.637 nan 8.210 nan 0.000 0.448 150 F N 8.088 128.086 119.950 0.080 0.000 2.402 150 F HA 0.522 4.103 4.527 -1.576 0.000 0.355 150 F C -0.772 175.072 175.800 0.074 0.000 1.123 150 F CA -0.958 57.088 58.000 0.076 0.000 1.021 150 F CB 1.237 40.269 39.000 0.053 0.000 1.160 150 F HN 0.021 nan 8.300 nan 0.000 0.451 151 V N 9.050 128.732 119.914 -0.386 0.000 2.257 151 V HA 0.319 3.484 4.120 -1.591 0.000 0.269 151 V C -2.035 173.612 176.094 -0.744 0.000 1.040 151 V CA -1.656 60.358 62.300 -0.477 0.000 0.813 151 V CB 0.513 32.231 31.823 -0.176 0.000 1.065 151 V HN 0.611 nan 8.190 nan 0.000 0.457 152 P HA 0.150 nan 4.420 nan 0.000 0.271 152 P C 0.488 177.604 177.300 -0.308 0.000 1.233 152 P CA 0.342 63.035 63.100 -0.678 0.000 0.789 152 P CB 1.150 32.570 31.700 -0.466 0.000 0.951 153 G N -0.941 107.766 108.800 -0.155 0.000 2.535 153 G HA2 0.541 3.546 3.960 -1.591 0.000 0.282 153 G HA3 0.541 3.546 3.960 -1.591 0.000 0.282 153 G C 0.025 174.842 174.900 -0.137 0.000 1.350 153 G CA -0.251 44.756 45.100 -0.156 0.000 1.039 153 G HN 0.857 nan 8.290 nan 0.000 0.509 154 G N -2.688 106.021 108.800 -0.153 0.000 2.885 154 G HA2 -0.104 2.901 3.960 -1.591 0.000 0.685 154 G HA3 -0.104 2.901 3.960 -1.591 0.000 0.685 154 G C 0.300 175.031 174.900 -0.282 0.000 1.216 154 G CA 0.031 45.043 45.100 -0.147 0.000 0.790 154 G HN 0.802 nan 8.290 nan 0.000 0.631 155 H N 1.209 120.111 119.070 -0.279 0.000 2.518 155 H HA -0.135 3.467 4.556 -1.590 0.000 0.294 155 H C 2.707 177.874 175.328 -0.269 0.000 1.083 155 H CA 2.039 57.855 56.048 -0.388 0.000 1.264 155 H CB 0.011 29.651 29.762 -0.203 0.000 1.370 155 H HN 0.761 nan 8.280 nan 0.000 0.560 156 G N 0.683 109.388 108.800 -0.158 0.000 2.422 156 G HA2 -0.222 2.783 3.960 -1.591 0.000 0.218 156 G HA3 -0.222 2.783 3.960 -1.591 0.000 0.218 156 G C 1.959 176.770 174.900 -0.149 0.000 1.146 156 G CA 0.803 45.804 45.100 -0.166 0.000 0.769 156 G HN 0.471 nan 8.290 nan 0.000 0.547 157 A N 0.077 122.784 122.820 -0.189 0.000 2.125 157 A HA 0.107 3.472 4.320 -1.591 0.000 0.219 157 A C 2.166 179.670 177.584 -0.132 0.000 1.156 157 A CA 1.004 52.934 52.037 -0.179 0.000 0.671 157 A CB -0.226 18.630 19.000 -0.240 0.000 0.794 157 A HN 0.305 nan 8.150 nan 0.000 0.459 158 L N -0.676 120.467 121.223 -0.135 0.000 2.376 158 L HA 0.153 3.538 4.340 -1.591 0.000 0.219 158 L C 0.907 177.860 176.870 0.137 0.000 1.133 158 L CA 0.802 55.618 54.840 -0.040 0.000 0.816 158 L CB -0.365 41.604 42.059 -0.149 0.000 0.933 158 L HN 0.506 nan 8.230 nan 0.000 0.449 159 I N -1.073 119.534 120.570 0.063 0.000 2.412 159 I HA 0.484 3.700 4.170 -1.591 0.000 0.296 159 I C 1.145 177.294 176.117 0.052 0.000 0.987 159 I CA 0.592 61.947 61.300 0.092 0.000 1.180 159 I CB 0.822 38.860 38.000 0.063 0.000 1.340 159 I HN 0.390 nan 8.210 nan 0.000 0.455 160 G N 7.159 115.998 108.800 0.065 0.000 5.426 160 G HA2 -0.347 2.658 3.960 -1.591 0.000 0.297 160 G HA3 -0.347 2.658 3.960 -1.591 0.000 0.297 160 G C 0.993 175.917 174.900 0.041 0.000 1.422 160 G CA 0.500 45.623 45.100 0.038 0.000 0.938 160 G HN 0.595 nan 8.290 nan 0.000 0.754 161 L N 1.641 122.879 121.223 0.026 0.000 2.103 161 L HA -0.124 3.261 4.340 -1.591 0.000 0.215 161 L C -0.012 176.895 176.870 0.063 0.000 1.080 161 L CA 2.430 57.287 54.840 0.028 0.000 0.764 161 L CB -1.651 40.404 42.059 -0.008 0.000 0.890 161 L HN 0.347 nan 8.230 nan 0.000 0.435 162 P HA -0.106 nan 4.420 nan 0.000 0.230 162 P C 0.588 177.936 177.300 0.080 0.000 1.158 162 P CA 1.149 64.320 63.100 0.119 0.000 0.769 162 P CB 0.137 31.964 31.700 0.211 0.000 0.807 163 E N -1.960 118.279 120.200 0.064 0.000 2.734 163 E HA 0.146 3.541 4.350 -1.591 0.000 0.211 163 E C -0.221 176.415 176.600 0.060 0.000 0.991 163 E CA -0.074 56.363 56.400 0.062 0.000 1.065 163 E CB 0.143 29.863 29.700 0.033 0.000 1.047 163 E HN -0.142 nan 8.360 nan 0.000 0.470 164 S N 0.485 116.222 115.700 0.061 0.000 2.416 164 S HA 0.261 3.776 4.470 -1.591 0.000 0.287 164 S C 1.399 176.033 174.600 0.057 0.000 1.139 164 S CA 0.278 58.508 58.200 0.050 0.000 1.058 164 S CB 0.804 64.028 63.200 0.041 0.000 0.967 164 S HN 0.390 nan 8.310 nan 0.000 0.495 165 Q N 3.464 123.292 119.800 0.047 0.000 2.226 165 Q HA -0.141 3.244 4.340 -1.591 0.000 0.204 165 Q C 1.362 177.389 176.000 0.046 0.000 0.975 165 Q CA 2.115 57.947 55.803 0.048 0.000 0.866 165 Q CB -0.688 28.070 28.738 0.034 0.000 0.915 165 Q HN 0.906 nan 8.270 nan 0.000 0.440 166 D N -0.053 120.368 120.400 0.036 0.000 2.162 166 D HA -0.088 3.598 4.640 -1.591 0.000 0.203 166 D C 2.171 178.494 176.300 0.039 0.000 0.967 166 D CA 1.848 55.865 54.000 0.029 0.000 0.840 166 D CB 0.034 40.842 40.800 0.013 0.000 0.972 166 D HN 0.558 nan 8.370 nan 0.000 0.482 167 V N -0.233 119.710 119.914 0.048 0.000 2.515 167 V HA -0.037 3.129 4.120 -1.591 0.000 0.250 167 V C 2.354 178.501 176.094 0.089 0.000 1.058 167 V CA 1.462 63.801 62.300 0.065 0.000 1.064 167 V CB -0.851 31.015 31.823 0.072 0.000 0.675 167 V HN 0.068 nan 8.190 nan 0.000 0.461 168 A N 1.210 124.080 122.820 0.084 0.000 1.835 168 A HA 0.029 3.394 4.320 -1.591 0.000 0.215 168 A C 2.594 180.230 177.584 0.087 0.000 1.199 168 A CA 2.765 54.853 52.037 0.085 0.000 0.615 168 A CB -1.411 17.637 19.000 0.081 0.000 0.838 168 A HN 0.990 nan 8.150 nan 0.000 0.444 169 A N -0.115 122.755 122.820 0.084 0.000 1.884 169 A HA 0.004 3.369 4.320 -1.591 0.000 0.219 169 A C 2.569 180.244 177.584 0.153 0.000 1.197 169 A CA 2.930 55.028 52.037 0.101 0.000 0.637 169 A CB -1.331 17.712 19.000 0.072 0.000 0.827 169 A HN 1.286 nan 8.150 nan 0.000 0.450 170 A N -0.353 122.541 122.820 0.124 0.000 1.873 170 A HA -0.164 3.201 4.320 -1.591 0.000 0.218 170 A C 2.228 179.971 177.584 0.264 0.000 1.193 170 A CA 1.817 53.956 52.037 0.171 0.000 0.629 170 A CB -0.770 18.282 19.000 0.086 0.000 0.826 170 A HN 0.522 nan 8.150 nan 0.000 0.447 171 L N -1.123 120.194 121.223 0.158 0.000 2.046 171 L HA -0.264 3.121 4.340 -1.591 0.000 0.208 171 L C 2.927 179.830 176.870 0.056 0.000 1.077 171 L CA 1.753 56.646 54.840 0.089 0.000 0.747 171 L CB -0.748 41.322 42.059 0.018 0.000 0.896 171 L HN 0.506 nan 8.230 nan 0.000 0.432 172 Q N -1.070 118.777 119.800 0.078 0.000 2.124 172 Q HA -0.269 3.116 4.340 -1.591 0.000 0.202 172 Q C 1.993 178.040 176.000 0.079 0.000 0.977 172 Q CA 2.025 57.860 55.803 0.052 0.000 0.850 172 Q CB -0.332 28.449 28.738 0.071 0.000 0.901 172 Q HN 0.586 nan 8.270 nan 0.000 0.429 173 W N 1.154 122.461 121.300 0.013 0.000 2.358 173 W HA -0.166 3.532 4.660 -1.602 0.000 0.303 173 W C 2.175 178.716 176.519 0.037 0.000 1.208 173 W CA 1.777 59.142 57.345 0.033 0.000 1.274 173 W CB -0.363 29.128 29.460 0.051 0.000 1.138 173 W HN 0.072 nan 8.180 nan 0.000 0.515 174 A N 0.574 123.259 122.820 -0.225 0.000 1.855 174 A HA -0.146 3.219 4.320 -1.591 0.000 0.215 174 A C 2.069 179.421 177.584 -0.386 0.000 1.191 174 A CA 2.009 53.745 52.037 -0.502 0.000 0.613 174 A CB -1.045 17.920 19.000 -0.058 0.000 0.829 174 A HN 0.373 nan 8.150 nan 0.000 0.442 175 I N -0.422 120.010 120.570 -0.231 0.000 2.394 175 I HA -0.224 2.991 4.170 -1.591 0.000 0.251 175 I C 2.509 178.518 176.117 -0.181 0.000 1.136 175 I CA 1.618 62.801 61.300 -0.194 0.000 1.425 175 I CB -0.211 37.684 38.000 -0.176 0.000 1.079 175 I HN 0.415 nan 8.210 nan 0.000 0.425 176 K N 1.721 122.004 120.400 -0.195 0.000 2.025 176 K HA -0.142 3.223 4.320 -1.591 0.000 0.207 176 K C 0.930 177.399 176.600 -0.219 0.000 1.049 176 K CA 1.620 57.812 56.287 -0.159 0.000 0.933 176 K CB -0.119 32.312 32.500 -0.114 0.000 0.714 176 K HN 0.401 nan 8.250 nan 0.000 0.438 177 N N 1.761 120.224 118.700 -0.395 0.000 2.389 177 N HA -0.032 3.753 4.740 -1.591 0.000 0.237 177 N C -0.936 174.382 175.510 -0.320 0.000 1.148 177 N CA -0.040 52.776 53.050 -0.389 0.000 0.854 177 N CB 0.242 38.347 38.487 -0.637 0.000 1.115 177 N HN 0.201 nan 8.380 nan 0.000 0.492 178 D N 1.443 121.688 120.400 -0.257 0.000 2.720 178 D HA -0.209 3.477 4.640 -1.591 0.000 0.229 178 D C -0.523 175.620 176.300 -0.261 0.000 1.198 178 D CA 0.846 54.706 54.000 -0.233 0.000 0.639 178 D CB -0.274 40.413 40.800 -0.189 0.000 1.003 178 D HN 0.209 nan 8.370 nan 0.000 0.411 179 R N -0.041 120.297 120.500 -0.271 0.000 2.691 179 R HA 0.556 3.942 4.340 -1.591 0.000 0.259 179 R C 0.450 176.661 176.300 -0.148 0.000 1.048 179 R CA -0.649 55.363 56.100 -0.146 0.000 1.086 179 R CB 0.281 30.499 30.300 -0.137 0.000 1.166 179 R HN 0.039 nan 8.270 nan 0.000 0.526 180 F N -0.367 119.592 119.950 0.015 0.000 2.378 180 F HA 0.300 4.017 4.527 -1.350 0.000 0.319 180 F C 0.574 176.390 175.800 0.027 0.000 1.155 180 F CA -0.225 57.782 58.000 0.011 0.000 1.157 180 F CB 0.800 39.800 39.000 0.001 0.000 1.252 180 F HN -0.091 nan 8.300 nan 0.000 0.550 181 V N 3.483 123.541 119.914 0.240 0.000 2.524 181 V HA 0.404 3.569 4.120 -1.591 0.000 0.297 181 V C -0.437 175.804 176.094 0.246 0.000 1.035 181 V CA -0.678 61.731 62.300 0.183 0.000 0.867 181 V CB 1.578 33.414 31.823 0.020 0.000 1.004 181 V HN 0.485 nan 8.190 nan 0.000 0.426 182 I N 3.323 124.074 120.570 0.302 0.000 2.530 182 I HA 0.826 4.041 4.170 -1.591 0.000 0.297 182 I C 0.031 176.406 176.117 0.431 0.000 1.011 182 I CA -0.235 61.267 61.300 0.338 0.000 1.107 182 I CB 2.150 40.317 38.000 0.279 0.000 1.285 182 I HN 0.651 nan 8.210 nan 0.000 0.436 183 S N 5.484 121.395 115.700 0.351 0.000 2.595 183 S HA 0.828 4.343 4.470 -1.591 0.000 0.270 183 S C -1.677 173.018 174.600 0.159 0.000 1.145 183 S CA -0.662 57.667 58.200 0.215 0.000 0.825 183 S CB 1.437 64.693 63.200 0.093 0.000 1.107 183 S HN 0.674 nan 8.310 nan 0.000 0.461 184 L N 0.130 121.386 121.223 0.054 0.000 2.838 184 L HA 0.806 4.192 4.340 -1.591 0.000 0.266 184 L C 0.604 177.437 176.870 -0.061 0.000 1.040 184 L CA -0.751 54.110 54.840 0.036 0.000 0.906 184 L CB 0.702 42.807 42.059 0.077 0.000 1.501 184 L HN 1.161 nan 8.230 nan 0.000 0.407 185 C N 0.208 119.479 119.300 -0.050 0.000 0.175 185 C HA -0.304 3.201 4.460 -1.591 0.000 0.017 185 C C 1.783 176.588 174.990 -0.309 0.000 0.172 185 C CA 1.933 60.855 59.018 -0.160 0.000 0.499 185 C CB -1.870 25.745 27.740 -0.208 0.000 3.212 185 C HN 1.187 nan 8.230 nan 0.000 1.118 186 H N 0.790 119.584 119.070 -0.460 0.000 2.526 186 H HA 0.285 3.885 4.556 -1.592 0.000 0.274 186 H C 1.715 176.607 175.328 -0.726 0.000 0.999 186 H CA 1.098 56.661 56.048 -0.809 0.000 1.157 186 H CB -0.429 28.797 29.762 -0.893 0.000 1.407 186 H HN 0.756 nan 8.280 nan 0.000 0.568 187 G N 1.821 110.391 108.800 -0.383 0.000 2.440 187 G HA2 -0.206 2.799 3.960 -1.591 0.000 0.218 187 G HA3 -0.206 2.799 3.960 -1.591 0.000 0.218 187 G C -0.626 173.937 174.900 -0.562 0.000 1.154 187 G CA 0.301 45.168 45.100 -0.389 0.000 0.767 187 G HN 0.342 nan 8.290 nan 0.000 0.552 188 P HA 0.018 nan 4.420 nan 0.000 0.225 188 P C 1.940 178.927 177.300 -0.521 0.000 1.148 188 P CA 1.303 63.775 63.100 -1.047 0.000 0.779 188 P CB -0.064 31.453 31.700 -0.305 0.000 0.780 189 A N 0.140 122.748 122.820 -0.353 0.000 2.131 189 A HA -0.123 3.242 4.320 -1.591 0.000 0.220 189 A C 2.191 179.789 177.584 0.023 0.000 1.158 189 A CA 1.777 53.789 52.037 -0.041 0.000 0.665 189 A CB -1.348 17.420 19.000 -0.387 0.000 0.795 189 A HN 0.229 nan 8.150 nan 0.000 0.460 190 A N -0.908 121.817 122.820 -0.159 0.000 2.014 190 A HA 0.074 3.439 4.320 -1.591 0.000 0.218 190 A C 1.854 179.555 177.584 0.195 0.000 1.163 190 A CA 0.895 52.924 52.037 -0.014 0.000 0.652 190 A CB -0.741 18.216 19.000 -0.072 0.000 0.808 190 A HN 0.597 nan 8.150 nan 0.000 0.449 191 F N -0.631 119.369 119.950 0.084 0.000 2.451 191 F HA -0.109 3.461 4.527 -1.596 0.000 0.299 191 F C 1.540 177.385 175.800 0.074 0.000 1.101 191 F CA -0.186 57.855 58.000 0.068 0.000 1.436 191 F CB -0.221 38.821 39.000 0.071 0.000 1.074 191 F HN 0.137 nan 8.300 nan 0.000 0.553 192 L N 0.286 121.676 121.223 0.279 0.000 2.456 192 L HA -0.111 3.274 4.340 -1.591 0.000 0.224 192 L C 2.386 179.317 176.870 0.102 0.000 1.148 192 L CA 0.892 55.840 54.840 0.181 0.000 0.825 192 L CB -1.119 41.066 42.059 0.210 0.000 0.937 192 L HN 0.044 nan 8.230 nan 0.000 0.450 193 A N -1.277 121.623 122.820 0.133 0.000 2.239 193 A HA 0.064 3.429 4.320 -1.591 0.000 0.209 193 A C 1.920 179.560 177.584 0.093 0.000 1.171 193 A CA 0.764 52.866 52.037 0.109 0.000 0.768 193 A CB -0.486 18.584 19.000 0.116 0.000 0.790 193 A HN 0.433 nan 8.150 nan 0.000 0.478 194 L N -1.087 120.179 121.223 0.071 0.000 2.731 194 L HA 0.073 3.458 4.340 -1.591 0.000 0.240 194 L C 2.317 179.185 176.870 -0.003 0.000 1.120 194 L CA 0.228 55.095 54.840 0.046 0.000 0.913 194 L CB -0.106 41.976 42.059 0.037 0.000 1.213 194 L HN 0.498 nan 8.230 nan 0.000 0.515 195 R N -0.467 119.984 120.500 -0.082 0.000 2.211 195 R HA -0.168 3.217 4.340 -1.591 0.000 0.240 195 R C 0.466 176.614 176.300 -0.254 0.000 1.144 195 R CA 1.249 57.232 56.100 -0.196 0.000 0.992 195 R CB -0.702 29.408 30.300 -0.316 0.000 0.869 195 R HN 0.391 nan 8.270 nan 0.000 0.462 196 H N 1.110 120.198 119.070 0.031 0.000 2.672 196 H HA 0.317 3.918 4.556 -1.591 0.000 0.262 196 H C 0.419 175.761 175.328 0.023 0.000 1.577 196 H CA 0.567 56.628 56.048 0.022 0.000 1.183 196 H CB -0.146 29.626 29.762 0.016 0.000 1.546 196 H HN 0.561 nan 8.280 nan 0.000 0.502 197 G N -0.122 108.732 108.800 0.090 0.000 3.039 197 G HA2 0.178 3.184 3.960 -1.591 0.000 0.686 197 G HA3 0.178 3.184 3.960 -1.591 0.000 0.686 197 G C -0.283 174.649 174.900 0.054 0.000 1.066 197 G CA 0.086 45.226 45.100 0.068 0.000 0.774 197 G HN 0.790 nan 8.290 nan 0.000 0.591 198 D N -0.775 119.648 120.400 0.039 0.000 3.830 198 D HA 0.193 3.878 4.640 -1.591 0.000 0.247 198 D C 0.088 176.402 176.300 0.024 0.000 1.073 198 D CA 1.252 55.271 54.000 0.032 0.000 1.116 198 D CB -1.234 39.588 40.800 0.037 0.000 0.909 198 D HN 2.083 nan 8.370 nan 0.000 0.418 199 N N 1.382 120.092 118.700 0.016 0.000 2.851 199 N HA 0.455 4.240 4.740 -1.591 0.000 0.248 199 N C -1.402 174.104 175.510 -0.007 0.000 1.221 199 N CA -1.760 51.291 53.050 0.002 0.000 0.847 199 N CB 1.790 40.283 38.487 0.010 0.000 1.150 199 N HN 0.312 nan 8.380 nan 0.000 0.507 200 P HA -0.028 nan 4.420 nan 0.000 0.251 200 P C 0.232 177.479 177.300 -0.088 0.000 1.251 200 P CA 0.244 63.329 63.100 -0.025 0.000 0.763 200 P CB 0.372 32.043 31.700 -0.048 0.000 1.067 201 L N -0.727 120.416 121.223 -0.133 0.000 3.014 201 L HA 0.303 3.689 4.340 -1.591 0.000 0.263 201 L C 1.558 178.436 176.870 0.014 0.000 1.207 201 L CA -0.280 54.391 54.840 -0.283 0.000 1.017 201 L CB -1.119 40.686 42.059 -0.422 0.000 1.360 201 L HN -0.117 nan 8.230 nan 0.000 0.560 202 N N -0.139 118.624 118.700 0.105 0.000 2.009 202 N HA -0.181 3.604 4.740 -1.591 0.000 0.186 202 N C 1.326 176.937 175.510 0.168 0.000 1.105 202 N CA 1.220 54.340 53.050 0.116 0.000 0.907 202 N CB -0.204 38.334 38.487 0.083 0.000 1.046 202 N HN 0.335 nan 8.380 nan 0.000 0.433 203 G N -0.682 108.198 108.800 0.132 0.000 3.024 203 G HA2 -0.117 2.889 3.960 -1.591 0.000 0.202 203 G HA3 -0.117 2.889 3.960 -1.591 0.000 0.202 203 G C -0.527 174.420 174.900 0.078 0.000 1.195 203 G CA 0.256 45.401 45.100 0.076 0.000 0.924 203 G HN 0.354 nan 8.290 nan 0.000 0.500 204 Y N 0.688 120.994 120.300 0.009 0.000 2.304 204 Y HA 0.362 3.954 4.550 -1.596 0.000 0.328 204 Y C 0.953 176.887 175.900 0.056 0.000 1.123 204 Y CA -0.339 57.777 58.100 0.027 0.000 1.218 204 Y CB 1.323 39.785 38.460 0.003 0.000 1.207 204 Y HN -0.030 nan 8.280 nan 0.000 0.495 205 S N 4.295 120.123 115.700 0.214 0.000 2.585 205 S HA 0.682 4.197 4.470 -1.591 0.000 0.277 205 S C -0.551 174.185 174.600 0.226 0.000 1.241 205 S CA -0.527 57.754 58.200 0.135 0.000 1.041 205 S CB 0.745 63.957 63.200 0.019 0.000 0.987 205 S HN 0.547 nan 8.310 nan 0.000 0.512 206 I N 0.798 121.447 120.570 0.132 0.000 2.984 206 I HA 0.370 3.586 4.170 -1.591 0.000 0.303 206 I C -1.303 174.870 176.117 0.094 0.000 1.381 206 I CA -0.740 60.680 61.300 0.199 0.000 0.988 206 I CB 1.945 40.108 38.000 0.272 0.000 1.307 206 I HN 0.867 nan 8.210 nan 0.000 0.460 207 C N 3.844 123.219 119.300 0.125 0.000 2.369 207 C HA 1.004 4.509 4.460 -1.591 0.000 0.322 207 C C 0.040 175.092 174.990 0.103 0.000 1.258 207 C CA -0.228 58.832 59.018 0.071 0.000 1.487 207 C CB 0.012 27.788 27.740 0.059 0.000 2.165 207 C HN 0.866 nan 8.230 nan 0.000 0.483 208 A N 2.854 125.725 122.820 0.085 0.000 2.486 208 A HA 0.858 4.224 4.320 -1.591 0.000 0.277 208 A C -1.018 176.639 177.584 0.121 0.000 1.282 208 A CA -0.635 51.486 52.037 0.141 0.000 0.784 208 A CB 0.531 19.680 19.000 0.248 0.000 1.350 208 A HN 0.982 nan 8.150 nan 0.000 0.454 209 F N 2.136 122.077 119.950 -0.014 0.000 2.495 209 F HA 0.418 3.989 4.527 -1.593 0.000 0.365 209 F C -1.738 174.029 175.800 -0.055 0.000 1.090 209 F CA -1.929 56.001 58.000 -0.116 0.000 1.235 209 F CB 0.885 39.624 39.000 -0.435 0.000 1.119 209 F HN 0.220 nan 8.300 nan 0.000 0.562 210 P HA 0.032 nan 4.420 nan 0.000 0.271 210 P C -0.190 177.028 177.300 -0.136 0.000 1.216 210 P CA -0.071 62.864 63.100 -0.275 0.000 0.771 210 P CB 1.022 32.532 31.700 -0.317 0.000 0.864 211 D N 2.845 123.213 120.400 -0.053 0.000 2.123 211 D HA -0.156 3.529 4.640 -1.591 0.000 0.196 211 D C 2.033 178.384 176.300 0.086 0.000 0.992 211 D CA 1.871 55.944 54.000 0.120 0.000 0.833 211 D CB -0.599 40.215 40.800 0.023 0.000 0.954 211 D HN 0.451 nan 8.370 nan 0.000 0.455 212 A N 0.598 123.386 122.820 -0.054 0.000 2.070 212 A HA -0.023 3.342 4.320 -1.591 0.000 0.220 212 A C 2.216 179.787 177.584 -0.021 0.000 1.159 212 A CA 1.940 53.942 52.037 -0.059 0.000 0.656 212 A CB -0.465 18.480 19.000 -0.092 0.000 0.800 212 A HN 0.243 nan 8.150 nan 0.000 0.453 213 A N 1.386 124.152 122.820 -0.090 0.000 1.832 213 A HA -0.112 3.253 4.320 -1.591 0.000 0.214 213 A C 1.518 179.198 177.584 0.161 0.000 1.200 213 A CA 1.620 53.584 52.037 -0.121 0.000 0.610 213 A CB -0.810 17.765 19.000 -0.708 0.000 0.842 213 A HN 0.587 nan 8.150 nan 0.000 0.444 214 D N -0.847 119.788 120.400 0.392 0.000 2.338 214 D HA 0.022 3.707 4.640 -1.591 0.000 0.239 214 D C 1.100 177.617 176.300 0.362 0.000 1.095 214 D CA 0.782 55.041 54.000 0.433 0.000 0.888 214 D CB 0.085 41.251 40.800 0.610 0.000 0.899 214 D HN 0.431 nan 8.370 nan 0.000 0.525 215 K N -0.306 120.292 120.400 0.331 0.000 2.211 215 K HA 0.055 3.420 4.320 -1.591 0.000 0.201 215 K C 2.258 179.016 176.600 0.263 0.000 1.052 215 K CA 1.393 57.884 56.287 0.340 0.000 0.973 215 K CB -0.020 32.557 32.500 0.128 0.000 0.766 215 K HN 0.176 nan 8.250 nan 0.000 0.466 216 Q N -0.559 119.343 119.800 0.169 0.000 2.402 216 Q HA 0.065 3.450 4.340 -1.591 0.000 0.231 216 Q C 1.856 177.918 176.000 0.104 0.000 0.888 216 Q CA 0.943 56.823 55.803 0.128 0.000 0.938 216 Q CB -0.801 27.993 28.738 0.093 0.000 1.086 216 Q HN 0.567 nan 8.270 nan 0.000 0.543 217 T N 0.141 114.768 114.554 0.120 0.000 2.721 217 T HA -0.151 3.244 4.350 -1.591 0.000 0.268 217 T C -0.231 174.518 174.700 0.081 0.000 1.038 217 T CA 1.598 63.780 62.100 0.136 0.000 1.145 217 T CB -1.403 67.513 68.868 0.080 0.000 0.858 217 T HN 0.507 nan 8.240 nan 0.000 0.459 218 P HA 0.027 nan 4.420 nan 0.000 0.222 218 P C 1.457 178.696 177.300 -0.102 0.000 1.147 218 P CA 1.790 64.785 63.100 -0.175 0.000 0.790 218 P CB -0.432 30.986 31.700 -0.470 0.000 0.780 219 E N 0.921 121.103 120.200 -0.029 0.000 2.401 219 E HA -0.101 3.294 4.350 -1.591 0.000 0.199 219 E C 1.710 178.298 176.600 -0.020 0.000 1.023 219 E CA 1.265 57.660 56.400 -0.008 0.000 0.859 219 E CB -1.197 28.520 29.700 0.028 0.000 0.780 219 E HN 0.629 nan 8.360 nan 0.000 0.523 220 I N -6.288 114.293 120.570 0.018 0.000 4.050 220 I HA 0.631 3.846 4.170 -1.591 0.000 0.327 220 I C 1.496 177.649 176.117 0.061 0.000 1.473 220 I CA 0.265 61.576 61.300 0.018 0.000 1.124 220 I CB 0.593 38.659 38.000 0.111 0.000 1.129 220 I HN 0.179 nan 8.210 nan 0.000 0.428 221 G N 1.553 110.358 108.800 0.007 0.000 2.143 221 G HA2 -0.396 2.609 3.960 -1.591 0.000 0.249 221 G HA3 -0.396 2.609 3.960 -1.591 0.000 0.249 221 G C 0.467 175.348 174.900 -0.031 0.000 0.981 221 G CA 0.633 45.712 45.100 -0.036 0.000 0.665 221 G HN 0.584 nan 8.290 nan 0.000 0.528 222 Y N 0.448 120.702 120.300 -0.076 0.000 2.274 222 Y HA 0.367 3.962 4.550 -1.592 0.000 0.290 222 Y C 1.658 177.333 175.900 -0.374 0.000 1.145 222 Y CA 1.914 59.959 58.100 -0.092 0.000 1.203 222 Y CB 0.148 38.642 38.460 0.056 0.000 0.984 222 Y HN 0.351 nan 8.280 nan 0.000 0.533 223 M N 0.307 119.700 119.600 -0.345 0.000 2.518 223 M HA 0.269 3.795 4.480 -1.591 0.000 0.300 223 M C -1.862 174.165 176.300 -0.454 0.000 1.175 223 M CA -1.937 52.879 55.300 -0.807 0.000 0.890 223 M CB 2.210 34.237 32.600 -0.955 0.000 1.710 223 M HN -0.243 nan 8.290 nan 0.000 0.453 224 P HA 0.047 nan 4.420 nan 0.000 0.239 224 P C 0.276 177.421 177.300 -0.257 0.000 1.184 224 P CA 0.790 63.717 63.100 -0.289 0.000 0.760 224 P CB 0.469 32.090 31.700 -0.132 0.000 0.884 225 G N -1.471 107.163 108.800 -0.278 0.000 2.427 225 G HA2 0.245 3.250 3.960 -1.591 0.000 0.306 225 G HA3 0.245 3.250 3.960 -1.591 0.000 0.306 225 G C -1.895 172.820 174.900 -0.309 0.000 1.280 225 G CA -0.738 44.229 45.100 -0.222 0.000 0.837 225 G HN 0.051 nan 8.290 nan 0.000 0.482 226 H N -0.771 118.269 119.070 -0.050 0.000 2.488 226 H HA 0.616 4.217 4.556 -1.591 0.000 0.347 226 H C 0.558 175.848 175.328 -0.063 0.000 1.174 226 H CA -0.337 55.696 56.048 -0.024 0.000 1.307 226 H CB 1.211 31.007 29.762 0.057 0.000 1.517 226 H HN 0.332 nan 8.280 nan 0.000 0.554 227 L N 0.971 122.181 121.223 -0.021 0.000 2.439 227 L HA 0.020 3.405 4.340 -1.591 0.000 0.269 227 L C 1.229 178.034 176.870 -0.109 0.000 1.179 227 L CA -0.115 54.607 54.840 -0.198 0.000 0.828 227 L CB 0.687 42.441 42.059 -0.508 0.000 1.106 227 L HN 0.790 nan 8.230 nan 0.000 0.467 228 T N 1.351 115.906 114.554 0.001 0.000 2.962 228 T HA -0.036 3.359 4.350 -1.591 0.000 0.270 228 T C -0.099 174.806 174.700 0.342 0.000 1.088 228 T CA 0.891 63.115 62.100 0.208 0.000 1.127 228 T CB -0.090 68.979 68.868 0.336 0.000 0.883 228 T HN 0.657 nan 8.240 nan 0.000 0.493 229 W N -1.136 120.112 121.300 -0.087 0.000 2.937 229 W HA 0.457 4.161 4.660 -1.593 0.000 0.360 229 W C -2.347 174.011 176.519 -0.269 0.000 1.215 229 W CA -1.663 55.662 57.345 -0.033 0.000 1.183 229 W CB 0.382 29.881 29.460 0.066 0.000 1.458 229 W HN -0.233 nan 8.180 nan 0.000 0.574 230 Y N 2.590 123.066 120.300 0.293 0.000 2.447 230 Y HA 0.179 3.774 4.550 -1.592 0.000 0.325 230 Y C 1.322 177.348 175.900 0.210 0.000 0.976 230 Y CA -1.036 57.136 58.100 0.121 0.000 1.280 230 Y CB 0.758 39.273 38.460 0.092 0.000 1.104 230 Y HN 0.382 nan 8.280 nan 0.000 0.486 231 F N 0.431 120.379 119.950 -0.005 0.000 2.192 231 F HA -0.061 3.510 4.527 -1.592 0.000 0.301 231 F C 1.702 177.630 175.800 0.213 0.000 1.079 231 F CA 1.617 59.757 58.000 0.234 0.000 1.303 231 F CB -0.554 38.465 39.000 0.032 0.000 1.024 231 F HN 0.519 nan 8.300 nan 0.000 0.494 232 G N 0.495 108.683 108.800 -1.021 0.000 2.491 232 G HA2 -0.296 2.709 3.960 -1.591 0.000 0.218 232 G HA3 -0.296 2.709 3.960 -1.591 0.000 0.218 232 G C 1.576 176.303 174.900 -0.288 0.000 1.180 232 G CA 0.993 45.580 45.100 -0.855 0.000 0.774 232 G HN 0.484 nan 8.290 nan 0.000 0.562 233 E N 0.071 120.214 120.200 -0.095 0.000 2.204 233 E HA -0.096 3.299 4.350 -1.591 0.000 0.194 233 E C 2.483 179.107 176.600 0.040 0.000 0.989 233 E CA 0.599 56.993 56.400 -0.010 0.000 0.824 233 E CB 0.053 29.774 29.700 0.036 0.000 0.756 233 E HN 0.354 nan 8.360 nan 0.000 0.477 234 E N 0.461 120.722 120.200 0.101 0.000 2.106 234 E HA -0.108 3.287 4.350 -1.591 0.000 0.192 234 E C 2.247 178.907 176.600 0.100 0.000 0.984 234 E CA 0.398 56.879 56.400 0.135 0.000 0.806 234 E CB -0.188 29.663 29.700 0.252 0.000 0.750 234 E HN 0.321 nan 8.360 nan 0.000 0.458 235 L N 0.765 122.037 121.223 0.082 0.000 2.093 235 L HA -0.124 3.261 4.340 -1.591 0.000 0.208 235 L C 2.618 179.523 176.870 0.059 0.000 1.085 235 L CA 1.056 55.954 54.840 0.097 0.000 0.755 235 L CB -0.294 41.823 42.059 0.097 0.000 0.904 235 L HN 0.075 nan 8.230 nan 0.000 0.435 236 K N 0.706 121.117 120.400 0.019 0.000 2.057 236 K HA -0.234 3.132 4.320 -1.591 0.000 0.207 236 K C 2.050 178.664 176.600 0.024 0.000 1.049 236 K CA 1.558 57.852 56.287 0.012 0.000 0.931 236 K CB 0.109 32.603 32.500 -0.011 0.000 0.714 236 K HN 0.047 nan 8.250 nan 0.000 0.440 237 K N 0.203 120.621 120.400 0.030 0.000 2.288 237 K HA 0.010 3.376 4.320 -1.591 0.000 0.201 237 K C 1.687 178.303 176.600 0.028 0.000 1.048 237 K CA 0.780 57.084 56.287 0.027 0.000 0.956 237 K CB 0.083 32.600 32.500 0.029 0.000 0.746 237 K HN 0.180 nan 8.250 nan 0.000 0.461 238 M N -0.734 118.890 119.600 0.039 0.000 2.563 238 M HA 0.067 3.592 4.480 -1.591 0.000 0.231 238 M C 0.209 176.537 176.300 0.045 0.000 1.136 238 M CA 0.686 56.008 55.300 0.038 0.000 1.026 238 M CB 0.452 33.086 32.600 0.056 0.000 1.597 238 M HN 0.331 nan 8.290 nan 0.000 0.495 239 G N 1.313 110.140 108.800 0.045 0.000 2.132 239 G HA2 -0.232 2.773 3.960 -1.591 0.000 0.234 239 G HA3 -0.232 2.773 3.960 -1.591 0.000 0.234 239 G C -0.070 174.870 174.900 0.065 0.000 0.989 239 G CA 0.055 45.183 45.100 0.047 0.000 0.676 239 G HN 0.471 nan 8.290 nan 0.000 0.522 240 M N 0.078 119.725 119.600 0.077 0.000 2.423 240 M HA 0.391 3.917 4.480 -1.591 0.000 0.335 240 M C 0.172 176.516 176.300 0.073 0.000 1.177 240 M CA -0.821 54.540 55.300 0.103 0.000 1.038 240 M CB 1.445 34.131 32.600 0.144 0.000 1.641 240 M HN 0.150 nan 8.290 nan 0.000 0.455 241 N N 2.593 121.337 118.700 0.074 0.000 2.437 241 N HA 0.385 4.170 4.740 -1.591 0.000 0.259 241 N C -1.537 173.985 175.510 0.020 0.000 0.983 241 N CA -0.216 52.852 53.050 0.030 0.000 0.937 241 N CB 0.612 39.105 38.487 0.011 0.000 1.122 241 N HN 0.591 nan 8.380 nan 0.000 0.499 242 I N 5.846 126.413 120.570 -0.006 0.000 2.291 242 I HA 0.095 3.310 4.170 -1.591 0.000 0.290 242 I C 1.218 177.302 176.117 -0.056 0.000 1.050 242 I CA -0.696 60.591 61.300 -0.020 0.000 1.245 242 I CB 0.641 38.615 38.000 -0.044 0.000 1.405 242 I HN 0.542 nan 8.210 nan 0.000 0.478 243 I N 4.929 125.449 120.570 -0.084 0.000 2.044 243 I HA -0.275 2.940 4.170 -1.591 0.000 0.234 243 I C 1.206 177.272 176.117 -0.084 0.000 1.031 243 I CA 1.441 62.671 61.300 -0.116 0.000 1.305 243 I CB -1.343 36.545 38.000 -0.187 0.000 1.026 243 I HN 0.706 nan 8.210 nan 0.000 0.392 244 N N 1.991 120.647 118.700 -0.073 0.000 2.508 244 N HA 0.005 3.790 4.740 -1.591 0.000 0.264 244 N C 0.344 175.801 175.510 -0.088 0.000 1.216 244 N CA 0.071 53.078 53.050 -0.073 0.000 0.943 244 N CB 0.748 39.196 38.487 -0.065 0.000 1.113 244 N HN 0.355 nan 8.380 nan 0.000 0.447 245 D N -0.707 119.638 120.400 -0.093 0.000 2.441 245 D HA 0.012 3.697 4.640 -1.591 0.000 0.210 245 D C -0.635 175.588 176.300 -0.128 0.000 1.102 245 D CA 0.094 54.031 54.000 -0.104 0.000 0.840 245 D CB -0.160 40.589 40.800 -0.085 0.000 0.990 245 D HN 0.704 nan 8.370 nan 0.000 0.505 246 D N 0.052 120.373 120.400 -0.132 0.000 2.714 246 D HA 0.266 3.951 4.640 -1.591 0.000 0.278 246 D C -0.217 175.970 176.300 -0.188 0.000 1.102 246 D CA -1.020 52.883 54.000 -0.161 0.000 1.108 246 D CB 0.934 41.663 40.800 -0.118 0.000 1.444 246 D HN 0.053 nan 8.370 nan 0.000 0.568 247 I N -0.212 120.232 120.570 -0.210 0.000 2.312 247 I HA 0.314 3.530 4.170 -1.591 0.000 0.291 247 I C -0.150 175.887 176.117 -0.133 0.000 1.031 247 I CA 0.062 61.251 61.300 -0.184 0.000 1.293 247 I CB 1.080 38.959 38.000 -0.201 0.000 1.403 247 I HN 0.507 nan 8.210 nan 0.000 0.484 248 T N 3.698 118.199 114.554 -0.087 0.000 2.986 248 T HA 0.262 3.657 4.350 -1.591 0.000 0.264 248 T C 1.122 175.791 174.700 -0.051 0.000 0.964 248 T CA 0.567 62.614 62.100 -0.087 0.000 0.895 248 T CB -0.099 68.734 68.868 -0.058 0.000 1.163 248 T HN 1.047 nan 8.240 nan 0.000 0.517 249 G N 2.301 111.118 108.800 0.028 0.000 2.153 249 G HA2 -0.225 2.780 3.960 -1.591 0.000 0.252 249 G HA3 -0.225 2.780 3.960 -1.591 0.000 0.252 249 G C 0.088 175.035 174.900 0.079 0.000 0.994 249 G CA 0.176 45.344 45.100 0.113 0.000 0.698 249 G HN 0.578 nan 8.290 nan 0.000 0.521 250 R N -0.816 119.716 120.500 0.053 0.000 2.532 250 R HA 0.701 4.086 4.340 -1.591 0.000 0.272 250 R C -0.125 176.220 176.300 0.076 0.000 1.032 250 R CA -0.231 55.901 56.100 0.055 0.000 1.089 250 R CB 2.155 32.479 30.300 0.040 0.000 1.098 250 R HN 0.412 nan 8.270 nan 0.000 0.526 251 V N 1.112 121.076 119.914 0.083 0.000 2.864 251 V HA 0.452 3.617 4.120 -1.591 0.000 0.314 251 V C -1.490 174.696 176.094 0.152 0.000 1.073 251 V CA -0.561 61.803 62.300 0.105 0.000 0.956 251 V CB 1.920 33.784 31.823 0.068 0.000 1.023 251 V HN 0.871 nan 8.190 nan 0.000 0.435 252 H N 3.421 122.527 119.070 0.060 0.000 2.768 252 H HA 0.768 4.373 4.556 -1.586 0.000 0.371 252 H C -1.015 174.361 175.328 0.080 0.000 1.151 252 H CA -0.657 55.428 56.048 0.062 0.000 1.165 252 H CB 1.827 31.629 29.762 0.065 0.000 1.722 252 H HN 0.791 nan 8.280 nan 0.000 0.543 253 K N 2.518 122.544 120.400 -0.624 0.000 2.323 253 K HA 0.355 3.720 4.320 -1.591 0.000 0.259 253 K C -1.726 174.571 176.600 -0.505 0.000 0.947 253 K CA -0.610 55.462 56.287 -0.358 0.000 0.819 253 K CB 1.319 33.713 32.500 -0.176 0.000 1.109 253 K HN 0.597 nan 8.250 nan 0.000 0.429 254 D N 4.499 124.823 120.400 -0.127 0.000 2.364 254 D HA 0.186 3.871 4.640 -1.591 0.000 0.251 254 D C -1.016 175.309 176.300 0.041 0.000 1.282 254 D CA -0.280 53.713 54.000 -0.011 0.000 0.927 254 D CB 0.181 41.095 40.800 0.189 0.000 1.267 254 D HN 0.735 nan 8.370 nan 0.000 0.531 255 R N 3.213 123.696 120.500 -0.028 0.000 2.837 255 R HA -0.237 3.148 4.340 -1.591 0.000 0.264 255 R C -0.280 176.028 176.300 0.013 0.000 0.906 255 R CA 0.713 56.790 56.100 -0.039 0.000 0.711 255 R CB -1.647 28.588 30.300 -0.108 0.000 1.701 255 R HN 0.463 nan 8.270 nan 0.000 0.514 256 K N -2.278 118.107 120.400 -0.026 0.000 3.583 256 K HA -0.209 3.156 4.320 -1.591 0.000 0.287 256 K C 0.103 176.779 176.600 0.125 0.000 1.269 256 K CA 1.579 57.802 56.287 -0.107 0.000 0.998 256 K CB -1.035 31.247 32.500 -0.365 0.000 1.284 256 K HN 0.550 nan 8.250 nan 0.000 0.472 257 L N 2.331 123.656 121.223 0.169 0.000 2.264 257 L HA 0.419 3.804 4.340 -1.591 0.000 0.287 257 L C -0.440 176.540 176.870 0.184 0.000 1.039 257 L CA -0.344 54.603 54.840 0.178 0.000 0.829 257 L CB 0.621 42.808 42.059 0.214 0.000 1.211 257 L HN 0.097 nan 8.230 nan 0.000 0.427 258 L N 4.945 126.284 121.223 0.192 0.000 2.313 258 L HA 0.829 4.215 4.340 -1.591 0.000 0.283 258 L C 0.022 177.000 176.870 0.181 0.000 1.013 258 L CA -0.496 54.433 54.840 0.148 0.000 0.816 258 L CB 1.656 43.778 42.059 0.104 0.000 1.236 258 L HN 0.664 nan 8.230 nan 0.000 0.419 259 T N -0.703 113.959 114.554 0.179 0.000 2.816 259 T HA 0.856 4.251 4.350 -1.591 0.000 0.299 259 T C -0.372 174.420 174.700 0.153 0.000 1.230 259 T CA -0.650 61.564 62.100 0.190 0.000 1.007 259 T CB 2.191 71.201 68.868 0.237 0.000 1.289 259 T HN 0.774 nan 8.240 nan 0.000 0.508 260 G N -0.348 108.532 108.800 0.133 0.000 2.672 260 G HA2 0.559 3.564 3.960 -1.591 0.000 0.292 260 G HA3 0.559 3.564 3.960 -1.591 0.000 0.292 260 G C -0.510 174.453 174.900 0.104 0.000 1.375 260 G CA -0.544 44.622 45.100 0.109 0.000 0.890 260 G HN 0.792 nan 8.290 nan 0.000 0.476 261 D N -1.849 118.614 120.400 0.105 0.000 2.369 261 D HA 0.240 3.925 4.640 -1.591 0.000 0.211 261 D C 0.826 177.251 176.300 0.208 0.000 1.077 261 D CA 0.507 54.582 54.000 0.125 0.000 0.842 261 D CB 0.250 41.092 40.800 0.070 0.000 0.947 261 D HN 0.748 nan 8.370 nan 0.000 0.509 262 S N -2.745 113.046 115.700 0.151 0.000 2.688 262 S HA 0.261 3.777 4.470 -1.591 0.000 0.266 262 S C -2.671 171.910 174.600 -0.032 0.000 1.061 262 S CA -0.964 57.315 58.200 0.131 0.000 0.844 262 S CB 0.867 64.282 63.200 0.359 0.000 1.103 262 S HN -0.245 nan 8.310 nan 0.000 0.471 263 P HA 0.036 nan 4.420 nan 0.000 0.218 263 P C 0.869 178.011 177.300 -0.262 0.000 1.146 263 P CA 1.202 64.043 63.100 -0.433 0.000 0.813 263 P CB -0.221 31.082 31.700 -0.662 0.000 0.778 264 F N -0.776 119.168 119.950 -0.010 0.000 2.365 264 F HA -0.013 3.559 4.527 -1.593 0.000 0.300 264 F C 2.170 177.979 175.800 0.016 0.000 1.090 264 F CA 1.024 59.039 58.000 0.024 0.000 1.408 264 F CB -0.947 38.078 39.000 0.043 0.000 1.060 264 F HN -0.082 nan 8.300 nan 0.000 0.534 265 A N -0.762 122.155 122.820 0.162 0.000 2.390 265 A HA 0.534 3.899 4.320 -1.591 0.000 0.232 265 A C 2.136 179.750 177.584 0.050 0.000 1.233 265 A CA 0.587 52.686 52.037 0.103 0.000 0.907 265 A CB -0.727 18.333 19.000 0.100 0.000 0.967 265 A HN 0.172 nan 8.150 nan 0.000 0.512 266 A N 1.260 124.096 122.820 0.026 0.000 1.892 266 A HA -0.271 3.094 4.320 -1.591 0.000 0.218 266 A C 1.924 179.510 177.584 0.003 0.000 1.188 266 A CA 2.210 54.254 52.037 0.011 0.000 0.631 266 A CB -0.674 18.324 19.000 -0.003 0.000 0.822 266 A HN 0.596 nan 8.150 nan 0.000 0.447 267 N N -0.263 118.449 118.700 0.021 0.000 2.106 267 N HA -0.037 3.748 4.740 -1.591 0.000 0.188 267 N C 1.756 177.213 175.510 -0.089 0.000 1.029 267 N CA 1.821 54.887 53.050 0.027 0.000 0.848 267 N CB -0.341 38.191 38.487 0.075 0.000 1.007 267 N HN 0.363 nan 8.380 nan 0.000 0.423 268 A N 0.640 123.436 122.820 -0.040 0.000 1.930 268 A HA -0.067 3.298 4.320 -1.591 0.000 0.217 268 A C 2.079 179.608 177.584 -0.091 0.000 1.175 268 A CA 0.863 52.867 52.037 -0.056 0.000 0.627 268 A CB -0.800 18.200 19.000 0.001 0.000 0.815 268 A HN 0.436 nan 8.150 nan 0.000 0.443 269 L N -0.145 121.038 121.223 -0.066 0.000 2.201 269 L HA -0.093 3.292 4.340 -1.591 0.000 0.212 269 L C 2.194 178.970 176.870 -0.157 0.000 1.105 269 L CA 2.142 56.943 54.840 -0.066 0.000 0.775 269 L CB -1.429 40.624 42.059 -0.010 0.000 0.913 269 L HN 0.399 nan 8.230 nan 0.000 0.440 270 G N -0.137 108.519 108.800 -0.240 0.000 2.394 270 G HA2 -0.220 2.786 3.960 -1.591 0.000 0.215 270 G HA3 -0.220 2.786 3.960 -1.591 0.000 0.215 270 G C 1.660 176.266 174.900 -0.491 0.000 1.165 270 G CA 0.328 45.208 45.100 -0.367 0.000 0.784 270 G HN 0.347 nan 8.290 nan 0.000 0.535 271 K N -0.174 119.880 120.400 -0.576 0.000 2.025 271 K HA 0.007 3.372 4.320 -1.591 0.000 0.207 271 K C 2.396 178.933 176.600 -0.106 0.000 1.049 271 K CA 0.992 57.123 56.287 -0.260 0.000 0.933 271 K CB -0.430 31.978 32.500 -0.153 0.000 0.714 271 K HN 0.268 nan 8.250 nan 0.000 0.438 272 L N 1.370 122.523 121.223 -0.116 0.000 2.079 272 L HA -0.182 3.204 4.340 -1.591 0.000 0.210 272 L C 2.261 179.058 176.870 -0.122 0.000 1.081 272 L CA 1.753 56.546 54.840 -0.078 0.000 0.752 272 L CB -0.479 41.547 42.059 -0.055 0.000 0.896 272 L HN 0.151 nan 8.230 nan 0.000 0.433 273 A N -0.523 122.187 122.820 -0.184 0.000 1.855 273 A HA -0.024 3.342 4.320 -1.591 0.000 0.215 273 A C 2.458 179.834 177.584 -0.346 0.000 1.191 273 A CA 1.715 53.581 52.037 -0.286 0.000 0.613 273 A CB -1.294 17.521 19.000 -0.308 0.000 0.829 273 A HN 0.560 nan 8.150 nan 0.000 0.442 274 A N -0.509 122.149 122.820 -0.270 0.000 1.851 274 A HA -0.278 3.087 4.320 -1.591 0.000 0.216 274 A C 2.123 179.619 177.584 -0.146 0.000 1.195 274 A CA 1.945 53.821 52.037 -0.268 0.000 0.622 274 A CB -0.903 17.851 19.000 -0.409 0.000 0.831 274 A HN 0.633 nan 8.150 nan 0.000 0.444 275 Q N -1.322 118.463 119.800 -0.026 0.000 2.197 275 Q HA -0.240 3.145 4.340 -1.591 0.000 0.207 275 Q C 2.070 178.072 176.000 0.004 0.000 0.984 275 Q CA 1.776 57.613 55.803 0.057 0.000 0.869 275 Q CB -0.121 28.675 28.738 0.097 0.000 0.906 275 Q HN 0.751 nan 8.270 nan 0.000 0.426 276 E N 0.137 120.292 120.200 -0.075 0.000 2.112 276 E HA -0.028 3.368 4.350 -1.591 0.000 0.190 276 E C 1.676 178.210 176.600 -0.110 0.000 0.979 276 E CA 0.926 57.293 56.400 -0.056 0.000 0.814 276 E CB 0.154 29.823 29.700 -0.053 0.000 0.762 276 E HN 0.275 nan 8.360 nan 0.000 0.460 277 M N -0.478 118.898 119.600 -0.373 0.000 2.349 277 M HA -0.043 3.482 4.480 -1.591 0.000 0.266 277 M C 1.522 177.872 176.300 0.084 0.000 1.076 277 M CA 0.297 55.368 55.300 -0.381 0.000 1.126 277 M CB 0.045 32.062 32.600 -0.971 0.000 1.392 277 M HN 0.166 nan 8.290 nan 0.000 0.440 278 L N 0.724 122.013 121.223 0.111 0.000 2.042 278 L HA -0.134 3.251 4.340 -1.591 0.000 0.210 278 L C 2.663 179.636 176.870 0.173 0.000 1.076 278 L CA 2.114 57.086 54.840 0.221 0.000 0.749 278 L CB -1.207 40.943 42.059 0.152 0.000 0.893 278 L HN 0.229 nan 8.230 nan 0.000 0.432 279 A N -1.257 121.633 122.820 0.117 0.000 1.929 279 A HA -0.028 3.337 4.320 -1.591 0.000 0.216 279 A C 2.377 180.008 177.584 0.078 0.000 1.176 279 A CA 1.441 53.534 52.037 0.093 0.000 0.628 279 A CB -0.753 18.292 19.000 0.075 0.000 0.816 279 A HN 0.408 nan 8.150 nan 0.000 0.444 280 A N -2.186 120.696 122.820 0.104 0.000 2.066 280 A HA 0.311 3.676 4.320 -1.591 0.000 0.218 280 A C 0.802 178.224 177.584 -0.270 0.000 1.157 280 A CA 0.686 52.704 52.037 -0.032 0.000 0.670 280 A CB -0.259 18.831 19.000 0.151 0.000 0.804 280 A HN 0.510 nan 8.150 nan 0.000 0.453 281 Y N 0.000 120.335 120.300 0.058 0.000 2.660 281 Y HA 0.000 3.547 4.550 -1.672 0.000 0.201 281 Y CA 0.000 58.126 58.100 0.043 0.000 1.940 281 Y CB 0.000 38.345 38.460 -0.191 0.000 1.050 281 Y HN 0.000 nan 8.280 nan 0.000 0.758