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 2vss_1_D DATA FIRST_RESID 3 DATA SEQUENCE TYEGRWKTVK VEIEDGIAFV ILNRPEKRNA MSPTLNREMI DVLETLEQDP DATA SEQUENCE AAGVLVLTGA GEAWTAGMDL KEYFREVDAG PEILQEKIRR EASQWQWKLL DATA SEQUENCE RMYAKPTIAM VNGWCFGGGF SPLVACDLAI CADEATFGLS EINWGIPPGN DATA SEQUENCE LVSKAMADTV GHRQSLYYIM TGKTFGGQKA AEMGLVNESV PLAQLREVTI DATA SEQUENCE ELARNLLEKN PVVLRAAKHG FKRCRELTWE QNEDYLYAKL DQSRLL 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 0.000 174.516 174.700 -0.306 0.000 1.109 3 T CA 0.000 61.977 62.100 -0.205 0.000 1.349 3 T CB 0.000 68.795 68.868 -0.121 0.000 0.612 4 Y N 0.935 121.233 120.300 -0.003 0.000 2.466 4 Y HA 0.286 4.837 4.550 0.003 0.000 0.272 4 Y C 1.433 177.295 175.900 -0.063 0.000 1.169 4 Y CA -0.449 57.631 58.100 -0.033 0.000 1.285 4 Y CB 0.329 38.873 38.460 0.140 0.000 1.078 4 Y HN 0.575 nan 8.280 nan 0.000 0.523 5 E N 0.338 120.575 120.200 0.063 0.000 2.417 5 E HA 0.184 4.536 4.350 0.005 0.000 0.261 5 E C 1.155 177.739 176.600 -0.026 0.000 1.000 5 E CA 0.857 57.276 56.400 0.032 0.000 0.919 5 E CB 0.072 29.778 29.700 0.011 0.000 0.955 5 E HN 0.608 nan 8.360 nan 0.000 0.455 6 G N 4.168 112.962 108.800 -0.011 0.000 2.168 6 G HA2 -0.389 3.574 3.960 0.005 0.000 0.263 6 G HA3 -0.389 3.574 3.960 0.005 0.000 0.263 6 G C 0.935 175.765 174.900 -0.117 0.000 0.977 6 G CA 0.796 45.871 45.100 -0.042 0.000 0.659 6 G HN 0.683 nan 8.290 nan 0.000 0.533 7 R N -1.048 119.323 120.500 -0.214 0.000 2.092 7 R HA 0.072 4.415 4.340 0.005 0.000 0.231 7 R C 0.667 176.609 176.300 -0.596 0.000 1.119 7 R CA 1.394 57.162 56.100 -0.552 0.000 0.970 7 R CB 0.014 29.714 30.300 -1.000 0.000 0.864 7 R HN 0.435 nan 8.270 nan 0.000 0.440 8 W N -1.224 120.071 121.300 -0.008 0.000 2.819 8 W HA 0.333 4.995 4.660 0.003 0.000 0.337 8 W C 0.774 177.267 176.519 -0.044 0.000 1.077 8 W CA -0.625 56.697 57.345 -0.039 0.000 1.226 8 W CB 1.490 30.906 29.460 -0.073 0.000 1.419 8 W HN -0.003 nan 8.180 nan 0.000 0.502 9 K N -0.302 120.192 120.400 0.156 0.000 2.097 9 K HA -0.114 4.209 4.320 0.005 0.000 0.205 9 K C 1.459 178.086 176.600 0.044 0.000 1.050 9 K CA 2.291 58.621 56.287 0.071 0.000 0.938 9 K CB -0.864 31.660 32.500 0.040 0.000 0.718 9 K HN 0.543 nan 8.250 nan 0.000 0.442 10 T N -3.630 110.938 114.554 0.024 0.000 3.044 10 T HA 0.474 4.827 4.350 0.005 0.000 0.260 10 T C 0.123 174.770 174.700 -0.088 0.000 1.019 10 T CA 0.097 62.170 62.100 -0.045 0.000 0.921 10 T CB 0.255 69.072 68.868 -0.084 0.000 1.053 10 T HN 0.055 nan 8.240 nan 0.000 0.533 11 V N 0.405 120.290 119.914 -0.049 0.000 3.049 11 V HA 0.576 4.699 4.120 0.005 0.000 0.309 11 V C -1.018 175.100 176.094 0.039 0.000 1.148 11 V CA -1.182 61.052 62.300 -0.111 0.000 0.990 11 V CB 2.675 34.295 31.823 -0.339 0.000 1.039 11 V HN 0.181 nan 8.190 nan 0.000 0.430 12 K N 1.161 121.569 120.400 0.014 0.000 2.328 12 K HA 0.855 5.178 4.320 0.005 0.000 0.246 12 K C -1.684 174.966 176.600 0.084 0.000 0.955 12 K CA -0.779 55.576 56.287 0.113 0.000 0.817 12 K CB 2.588 35.137 32.500 0.082 0.000 1.208 12 K HN 0.392 nan 8.250 nan 0.000 0.432 13 V N 2.314 122.338 119.914 0.183 0.000 2.444 13 V HA 0.259 4.382 4.120 0.005 0.000 0.294 13 V C -1.030 175.187 176.094 0.205 0.000 1.022 13 V CA -0.706 61.665 62.300 0.119 0.000 0.850 13 V CB 1.579 33.388 31.823 -0.024 0.000 0.992 13 V HN 0.728 nan 8.190 nan 0.000 0.426 14 E N 5.176 125.497 120.200 0.202 0.000 2.145 14 E HA 0.557 4.910 4.350 0.005 0.000 0.262 14 E C -0.968 175.798 176.600 0.277 0.000 0.883 14 E CA -0.396 56.136 56.400 0.220 0.000 0.748 14 E CB 2.157 31.943 29.700 0.142 0.000 1.140 14 E HN 0.567 nan 8.360 nan 0.000 0.417 15 I N 1.827 122.549 120.570 0.254 0.000 2.677 15 I HA 0.341 4.514 4.170 0.005 0.000 0.305 15 I C 0.207 176.441 176.117 0.195 0.000 0.988 15 I CA -0.293 61.148 61.300 0.236 0.000 1.260 15 I CB 1.131 39.266 38.000 0.225 0.000 1.410 15 I HN 0.508 nan 8.210 nan 0.000 0.523 16 E N 4.251 124.564 120.200 0.189 0.000 2.647 16 E HA 0.044 4.397 4.350 0.005 0.000 0.387 16 E C -1.585 175.102 176.600 0.144 0.000 0.996 16 E CA -0.385 56.112 56.400 0.162 0.000 0.735 16 E CB 0.366 30.199 29.700 0.221 0.000 1.559 16 E HN 0.705 nan 8.360 nan 0.000 0.385 17 D N 2.854 123.313 120.400 0.100 0.000 2.697 17 D HA -0.228 4.415 4.640 0.005 0.000 0.238 17 D C 0.797 177.145 176.300 0.078 0.000 1.152 17 D CA 1.775 55.822 54.000 0.079 0.000 0.666 17 D CB -1.146 39.697 40.800 0.071 0.000 1.037 17 D HN 1.015 nan 8.370 nan 0.000 0.423 18 G N -0.694 108.154 108.800 0.080 0.000 2.234 18 G HA2 -0.346 3.617 3.960 0.005 0.000 0.260 18 G HA3 -0.346 3.617 3.960 0.005 0.000 0.260 18 G C 0.410 175.347 174.900 0.062 0.000 0.987 18 G CA 0.332 45.472 45.100 0.067 0.000 0.625 18 G HN 0.542 nan 8.290 nan 0.000 0.532 19 I N 1.763 122.381 120.570 0.080 0.000 2.315 19 I HA 0.595 4.768 4.170 0.005 0.000 0.291 19 I C 0.617 176.766 176.117 0.054 0.000 1.006 19 I CA -0.272 61.039 61.300 0.019 0.000 1.265 19 I CB 1.776 39.789 38.000 0.022 0.000 1.387 19 I HN 0.258 nan 8.210 nan 0.000 0.475 20 A N 7.333 130.130 122.820 -0.038 0.000 2.280 20 A HA 0.587 4.910 4.320 0.005 0.000 0.320 20 A C -0.752 176.771 177.584 -0.102 0.000 1.366 20 A CA -0.309 51.741 52.037 0.021 0.000 0.938 20 A CB -0.151 18.861 19.000 0.021 0.000 1.157 20 A HN 0.533 nan 8.150 nan 0.000 0.536 21 F N 2.524 122.486 119.950 0.021 0.000 2.421 21 F HA 0.344 4.872 4.527 0.002 0.000 0.358 21 F C 0.318 176.104 175.800 -0.023 0.000 1.115 21 F CA 0.083 58.090 58.000 0.012 0.000 1.160 21 F CB 1.534 40.549 39.000 0.026 0.000 1.123 21 F HN 0.269 nan 8.300 nan 0.000 0.508 22 V N 6.433 126.363 119.914 0.027 0.000 2.333 22 V HA 0.307 4.430 4.120 0.005 0.000 0.274 22 V C 0.097 176.164 176.094 -0.045 0.000 1.028 22 V CA -0.610 61.651 62.300 -0.065 0.000 0.851 22 V CB 0.887 32.604 31.823 -0.177 0.000 1.000 22 V HN 0.462 nan 8.190 nan 0.000 0.456 23 I N 6.045 126.589 120.570 -0.044 0.000 2.330 23 I HA 0.327 4.500 4.170 0.005 0.000 0.286 23 I C 0.044 176.083 176.117 -0.130 0.000 1.025 23 I CA -0.387 60.889 61.300 -0.040 0.000 1.197 23 I CB 1.048 39.061 38.000 0.022 0.000 1.358 23 I HN 0.383 nan 8.210 nan 0.000 0.467 24 L N 6.398 127.499 121.223 -0.203 0.000 2.559 24 L HA 0.055 4.398 4.340 0.005 0.000 0.274 24 L C 0.730 177.513 176.870 -0.145 0.000 1.205 24 L CA 0.559 55.253 54.840 -0.244 0.000 0.907 24 L CB -0.249 41.610 42.059 -0.333 0.000 1.153 24 L HN 0.726 nan 8.230 nan 0.000 0.490 25 N N 3.973 122.600 118.700 -0.122 0.000 2.723 25 N HA 0.254 4.997 4.740 0.005 0.000 0.290 25 N C -0.542 174.938 175.510 -0.049 0.000 1.882 25 N CA -0.371 52.642 53.050 -0.063 0.000 0.851 25 N CB 0.406 38.871 38.487 -0.037 0.000 1.234 25 N HN 0.615 nan 8.380 nan 0.000 0.491 26 R N 1.298 121.767 120.500 -0.051 0.000 2.701 26 R HA 0.222 4.565 4.340 0.005 0.000 0.281 26 R C -1.969 174.320 176.300 -0.019 0.000 1.367 26 R CA -1.128 54.951 56.100 -0.035 0.000 1.510 26 R CB 1.158 31.429 30.300 -0.048 0.000 1.306 26 R HN 0.317 nan 8.270 nan 0.000 0.682 27 P HA -0.109 nan 4.420 nan 0.000 0.226 27 P C 0.147 177.459 177.300 0.022 0.000 1.153 27 P CA 1.035 64.147 63.100 0.019 0.000 0.777 27 P CB 0.523 32.240 31.700 0.028 0.000 0.794 28 E N 0.493 120.698 120.200 0.008 0.000 2.204 28 E HA -0.109 4.244 4.350 0.005 0.000 0.194 28 E C 1.268 177.866 176.600 -0.004 0.000 0.989 28 E CA 1.080 57.483 56.400 0.005 0.000 0.824 28 E CB -0.583 29.117 29.700 -0.000 0.000 0.756 28 E HN 0.234 nan 8.360 nan 0.000 0.477 29 K N 0.572 120.966 120.400 -0.011 0.000 2.514 29 K HA 0.221 4.544 4.320 0.005 0.000 0.207 29 K C -0.342 176.244 176.600 -0.023 0.000 1.035 29 K CA -0.352 55.921 56.287 -0.023 0.000 1.113 29 K CB 0.747 33.231 32.500 -0.028 0.000 0.846 29 K HN -0.067 nan 8.250 nan 0.000 0.491 30 R N 1.453 121.954 120.500 0.000 0.000 3.405 30 R HA -0.194 4.149 4.340 0.005 0.000 0.258 30 R C -0.516 175.799 176.300 0.025 0.000 1.030 30 R CA 0.408 56.529 56.100 0.035 0.000 0.691 30 R CB -2.634 27.669 30.300 0.006 0.000 1.093 30 R HN 0.447 nan 8.270 nan 0.000 0.448 31 N N -2.916 115.777 118.700 -0.012 0.000 2.708 31 N HA -0.221 4.522 4.740 0.005 0.000 0.249 31 N C 0.237 175.708 175.510 -0.065 0.000 1.097 31 N CA 1.343 54.359 53.050 -0.057 0.000 0.710 31 N CB -1.156 37.281 38.487 -0.084 0.000 1.032 31 N HN 0.693 nan 8.380 nan 0.000 0.551 32 A N 0.124 122.914 122.820 -0.049 0.000 2.531 32 A HA 0.278 4.601 4.320 0.005 0.000 0.236 32 A C 0.966 178.504 177.584 -0.077 0.000 1.062 32 A CA 0.264 52.266 52.037 -0.058 0.000 0.760 32 A CB 0.189 19.154 19.000 -0.058 0.000 0.995 32 A HN 0.320 nan 8.150 nan 0.000 0.501 33 M N 3.690 123.233 119.600 -0.094 0.000 2.261 33 M HA 0.198 4.681 4.480 0.005 0.000 0.349 33 M C 0.471 176.701 176.300 -0.116 0.000 1.305 33 M CA -0.022 55.222 55.300 -0.094 0.000 1.240 33 M CB 0.469 33.042 32.600 -0.045 0.000 1.394 33 M HN 0.808 nan 8.290 nan 0.000 0.438 34 S N 2.564 118.235 115.700 -0.049 0.000 2.672 34 S HA 0.508 4.981 4.470 0.005 0.000 0.276 34 S C -2.037 172.605 174.600 0.070 0.000 1.207 34 S CA -1.366 56.844 58.200 0.017 0.000 1.002 34 S CB 0.885 64.081 63.200 -0.007 0.000 0.998 34 S HN 0.348 nan 8.310 nan 0.000 0.542 35 P HA -0.107 nan 4.420 nan 0.000 0.217 35 P C 1.329 178.649 177.300 0.034 0.000 1.148 35 P CA 1.506 64.668 63.100 0.103 0.000 0.834 35 P CB -0.437 31.289 31.700 0.043 0.000 0.783 36 T N -0.169 114.387 114.554 0.003 0.000 2.737 36 T HA -0.123 4.230 4.350 0.005 0.000 0.265 36 T C 1.768 176.426 174.700 -0.069 0.000 1.038 36 T CA 0.905 62.993 62.100 -0.020 0.000 1.144 36 T CB -0.953 67.906 68.868 -0.015 0.000 0.866 36 T HN 0.077 nan 8.240 nan 0.000 0.434 37 L N 1.389 122.551 121.223 -0.102 0.000 2.012 37 L HA -0.185 4.158 4.340 0.005 0.000 0.210 37 L C 2.321 178.985 176.870 -0.343 0.000 1.073 37 L CA 1.513 56.219 54.840 -0.223 0.000 0.748 37 L CB -0.456 41.478 42.059 -0.209 0.000 0.891 37 L HN 0.147 nan 8.230 nan 0.000 0.431 38 N N 0.359 118.969 118.700 -0.150 0.000 2.037 38 N HA -0.248 4.495 4.740 0.005 0.000 0.196 38 N C 1.868 177.322 175.510 -0.093 0.000 1.034 38 N CA 1.901 54.942 53.050 -0.014 0.000 0.861 38 N CB -0.438 38.208 38.487 0.266 0.000 1.039 38 N HN 0.398 nan 8.380 nan 0.000 0.427 39 R N 0.922 121.390 120.500 -0.054 0.000 2.081 39 R HA -0.038 4.305 4.340 0.005 0.000 0.235 39 R C 2.066 178.296 176.300 -0.116 0.000 1.131 39 R CA 1.086 57.159 56.100 -0.045 0.000 0.960 39 R CB -0.156 30.140 30.300 -0.006 0.000 0.856 39 R HN 0.465 nan 8.270 nan 0.000 0.436 40 E N -0.035 120.052 120.200 -0.190 0.000 2.072 40 E HA -0.138 4.215 4.350 0.005 0.000 0.191 40 E C 2.040 178.280 176.600 -0.600 0.000 0.985 40 E CA 0.834 57.060 56.400 -0.289 0.000 0.801 40 E CB 0.033 29.595 29.700 -0.230 0.000 0.750 40 E HN 0.174 nan 8.360 nan 0.000 0.452 41 M N 0.471 119.657 119.600 -0.689 0.000 2.149 41 M HA -0.149 4.334 4.480 0.005 0.000 0.261 41 M C 2.273 178.298 176.300 -0.459 0.000 1.064 41 M CA 1.272 56.071 55.300 -0.836 0.000 1.102 41 M CB -0.723 30.904 32.600 -1.623 0.000 1.369 41 M HN 0.157 nan 8.290 nan 0.000 0.408 42 I N 0.041 120.466 120.570 -0.242 0.000 2.163 42 I HA -0.328 3.845 4.170 0.005 0.000 0.243 42 I C 2.196 178.258 176.117 -0.092 0.000 1.085 42 I CA 1.614 62.876 61.300 -0.063 0.000 1.347 42 I CB -0.503 37.497 38.000 0.001 0.000 1.044 42 I HN 0.256 nan 8.210 nan 0.000 0.408 43 D N 0.510 120.835 120.400 -0.124 0.000 2.117 43 D HA -0.137 4.506 4.640 0.005 0.000 0.198 43 D C 2.208 178.449 176.300 -0.100 0.000 0.982 43 D CA 1.093 55.087 54.000 -0.010 0.000 0.828 43 D CB 0.003 40.903 40.800 0.166 0.000 0.967 43 D HN 0.062 nan 8.370 nan 0.000 0.464 44 V N 0.674 120.273 119.914 -0.525 0.000 2.231 44 V HA -0.279 3.844 4.120 0.005 0.000 0.248 44 V C 2.757 178.671 176.094 -0.301 0.000 1.054 44 V CA 1.624 63.499 62.300 -0.708 0.000 1.015 44 V CB -0.581 30.636 31.823 -1.010 0.000 0.638 44 V HN 0.319 nan 8.190 nan 0.000 0.444 45 L N -0.629 120.460 121.223 -0.224 0.000 2.056 45 L HA -0.185 4.158 4.340 0.005 0.000 0.207 45 L C 2.593 179.548 176.870 0.142 0.000 1.078 45 L CA 1.708 56.505 54.840 -0.072 0.000 0.749 45 L CB -0.660 41.344 42.059 -0.092 0.000 0.901 45 L HN 0.416 nan 8.230 nan 0.000 0.433 46 E N -0.526 119.729 120.200 0.091 0.000 2.077 46 E HA -0.171 4.182 4.350 0.005 0.000 0.193 46 E C 2.090 178.764 176.600 0.123 0.000 0.989 46 E CA 1.717 58.186 56.400 0.116 0.000 0.800 46 E CB -0.101 29.650 29.700 0.085 0.000 0.746 46 E HN 0.442 nan 8.360 nan 0.000 0.452 47 T N 1.489 116.117 114.554 0.123 0.000 2.737 47 T HA -0.090 4.263 4.350 0.005 0.000 0.265 47 T C 1.912 176.712 174.700 0.165 0.000 1.038 47 T CA 0.796 63.002 62.100 0.177 0.000 1.144 47 T CB -0.129 68.910 68.868 0.286 0.000 0.866 47 T HN 0.087 nan 8.240 nan 0.000 0.434 48 L N 0.727 122.017 121.223 0.113 0.000 2.291 48 L HA 0.025 4.368 4.340 0.005 0.000 0.214 48 L C 2.747 179.716 176.870 0.165 0.000 1.120 48 L CA 0.883 55.794 54.840 0.119 0.000 0.799 48 L CB -0.483 41.600 42.059 0.039 0.000 0.925 48 L HN 0.365 nan 8.230 nan 0.000 0.446 49 E N 0.198 120.512 120.200 0.190 0.000 2.130 49 E HA -0.262 4.091 4.350 0.005 0.000 0.196 49 E C 1.689 178.310 176.600 0.034 0.000 0.998 49 E CA 1.246 57.682 56.400 0.060 0.000 0.806 49 E CB 0.235 29.946 29.700 0.018 0.000 0.738 49 E HN 0.458 nan 8.360 nan 0.000 0.459 50 Q N 0.299 120.144 119.800 0.075 0.000 2.319 50 Q HA 0.032 4.375 4.340 0.005 0.000 0.202 50 Q C -0.297 175.754 176.000 0.084 0.000 0.896 50 Q CA 0.171 56.013 55.803 0.065 0.000 0.942 50 Q CB 0.462 29.242 28.738 0.069 0.000 1.083 50 Q HN 0.124 nan 8.270 nan 0.000 0.510 51 D N 1.998 122.468 120.400 0.118 0.000 2.339 51 D HA 0.082 4.725 4.640 0.005 0.000 0.241 51 D C -1.574 174.787 176.300 0.102 0.000 1.183 51 D CA -2.004 52.079 54.000 0.139 0.000 0.859 51 D CB 1.564 42.504 40.800 0.233 0.000 1.067 51 D HN -0.066 nan 8.370 nan 0.000 0.484 52 P HA -0.028 nan 4.420 nan 0.000 0.225 52 P C 0.905 178.244 177.300 0.064 0.000 1.156 52 P CA 0.377 63.511 63.100 0.056 0.000 0.787 52 P CB 0.211 31.935 31.700 0.039 0.000 0.802 53 A N -0.048 122.821 122.820 0.082 0.000 2.172 53 A HA 0.216 4.539 4.320 0.005 0.000 0.216 53 A C 1.438 179.083 177.584 0.102 0.000 1.154 53 A CA 0.906 52.996 52.037 0.088 0.000 0.701 53 A CB -0.871 18.188 19.000 0.099 0.000 0.789 53 A HN 0.284 nan 8.150 nan 0.000 0.465 54 A N -0.759 122.126 122.820 0.108 0.000 2.267 54 A HA 0.576 4.899 4.320 0.005 0.000 0.315 54 A C 0.922 178.550 177.584 0.073 0.000 1.297 54 A CA 0.089 52.185 52.037 0.099 0.000 0.865 54 A CB 0.751 19.822 19.000 0.119 0.000 1.165 54 A HN 0.534 nan 8.150 nan 0.000 0.513 55 G N 1.079 109.911 108.800 0.054 0.000 2.850 55 G HA2 0.423 4.386 3.960 0.005 0.000 0.211 55 G HA3 0.423 4.386 3.960 0.005 0.000 0.211 55 G C -0.002 174.920 174.900 0.036 0.000 1.124 55 G CA 0.398 45.522 45.100 0.039 0.000 0.769 55 G HN 0.757 nan 8.290 nan 0.000 0.535 56 V N 0.940 120.868 119.914 0.023 0.000 2.808 56 V HA 0.521 4.644 4.120 0.005 0.000 0.308 56 V C -1.192 174.879 176.094 -0.038 0.000 1.099 56 V CA -0.858 61.443 62.300 0.002 0.000 0.920 56 V CB 2.159 33.961 31.823 -0.035 0.000 1.014 56 V HN 0.007 nan 8.190 nan 0.000 0.425 57 L N 4.028 125.234 121.223 -0.028 0.000 2.317 57 L HA 0.720 5.063 4.340 0.005 0.000 0.281 57 L C -0.303 176.478 176.870 -0.149 0.000 1.024 57 L CA -0.215 54.569 54.840 -0.093 0.000 0.810 57 L CB 1.948 43.964 42.059 -0.072 0.000 1.240 57 L HN 0.466 nan 8.230 nan 0.000 0.427 58 V N 4.232 123.997 119.914 -0.248 0.000 2.443 58 V HA 0.395 4.518 4.120 0.005 0.000 0.293 58 V C -0.702 175.341 176.094 -0.084 0.000 1.021 58 V CA -0.640 61.518 62.300 -0.237 0.000 0.848 58 V CB 1.813 33.274 31.823 -0.603 0.000 0.998 58 V HN 0.473 nan 8.190 nan 0.000 0.424 59 L N 5.379 126.639 121.223 0.062 0.000 2.257 59 L HA 0.803 5.146 4.340 0.005 0.000 0.290 59 L C 0.013 177.122 176.870 0.397 0.000 1.044 59 L CA 1.088 56.025 54.840 0.162 0.000 0.810 59 L CB 1.301 43.492 42.059 0.219 0.000 1.193 59 L HN 0.789 nan 8.230 nan 0.000 0.425 60 T N 2.647 117.360 114.554 0.266 0.000 2.778 60 T HA 0.849 5.202 4.350 0.005 0.000 0.293 60 T C -0.652 174.079 174.700 0.051 0.000 1.144 60 T CA -0.190 62.126 62.100 0.360 0.000 1.010 60 T CB 1.460 70.527 68.868 0.332 0.000 1.325 60 T HN 0.774 nan 8.240 nan 0.000 0.515 61 G N 0.452 109.317 108.800 0.108 0.000 2.482 61 G HA2 0.667 4.630 3.960 0.005 0.000 0.317 61 G HA3 0.667 4.630 3.960 0.005 0.000 0.317 61 G C -0.582 174.344 174.900 0.043 0.000 1.241 61 G CA -0.382 44.709 45.100 -0.014 0.000 0.967 61 G HN 0.923 nan 8.290 nan 0.000 0.482 62 A N 0.670 123.494 122.820 0.007 0.000 2.450 62 A HA 0.722 5.045 4.320 0.005 0.000 0.255 62 A C 1.318 178.926 177.584 0.039 0.000 1.096 62 A CA 1.144 53.193 52.037 0.020 0.000 0.778 62 A CB -0.245 18.758 19.000 0.005 0.000 1.031 62 A HN 2.673 nan 8.150 nan 0.000 0.494 63 G N 2.012 110.837 108.800 0.043 0.000 2.498 63 G HA2 -0.245 3.718 3.960 0.005 0.000 0.245 63 G HA3 -0.245 3.718 3.960 0.005 0.000 0.245 63 G C 0.582 175.526 174.900 0.073 0.000 1.204 63 G CA 0.504 45.637 45.100 0.055 0.000 0.933 63 G HN 0.744 nan 8.290 nan 0.000 0.574 64 E N 0.729 120.997 120.200 0.114 0.000 2.299 64 E HA 0.376 4.729 4.350 0.005 0.000 0.193 64 E C 1.428 178.133 176.600 0.176 0.000 0.998 64 E CA 0.581 57.059 56.400 0.129 0.000 0.851 64 E CB 0.143 29.980 29.700 0.229 0.000 0.795 64 E HN 0.814 nan 8.360 nan 0.000 0.492 65 A N 0.065 123.054 122.820 0.280 0.000 2.303 65 A HA 0.208 4.531 4.320 0.005 0.000 0.317 65 A C -0.167 177.554 177.584 0.227 0.000 1.149 65 A CA -0.575 51.668 52.037 0.343 0.000 0.822 65 A CB 0.535 19.752 19.000 0.361 0.000 1.131 65 A HN 0.306 nan 8.150 nan 0.000 0.493 66 W N 2.098 123.415 121.300 0.029 0.000 2.423 66 W HA 0.140 4.802 4.660 0.004 0.000 0.321 66 W C 0.835 177.383 176.519 0.049 0.000 1.180 66 W CA 2.241 59.584 57.345 -0.004 0.000 1.322 66 W CB 0.015 29.423 29.460 -0.088 0.000 1.174 66 W HN 0.687 nan 8.180 nan 0.000 0.470 67 T N -1.151 113.476 114.554 0.121 0.000 3.193 67 T HA 0.479 4.832 4.350 0.005 0.000 0.332 67 T C 0.005 174.838 174.700 0.223 0.000 1.208 67 T CA -0.177 61.940 62.100 0.027 0.000 1.080 67 T CB 1.024 69.791 68.868 -0.169 0.000 1.180 67 T HN 0.206 nan 8.240 nan 0.000 0.469 68 A N 2.720 125.652 122.820 0.187 0.000 2.252 68 A HA 0.632 4.955 4.320 0.005 0.000 0.207 68 A C 1.488 179.177 177.584 0.175 0.000 1.194 68 A CA 1.022 53.197 52.037 0.230 0.000 0.809 68 A CB -1.313 17.693 19.000 0.012 0.000 0.814 68 A HN 2.080 nan 8.150 nan 0.000 0.482 69 G N -1.236 107.654 108.800 0.149 0.000 2.500 69 G HA2 -0.038 3.925 3.960 0.005 0.000 0.209 69 G HA3 -0.038 3.925 3.960 0.005 0.000 0.209 69 G C -0.284 174.605 174.900 -0.018 0.000 1.283 69 G CA -0.392 44.773 45.100 0.107 0.000 0.960 69 G HN 0.302 nan 8.290 nan 0.000 0.528 70 M N 1.203 120.764 119.600 -0.065 0.000 2.239 70 M HA 0.238 4.721 4.480 0.005 0.000 0.348 70 M C 0.450 176.672 176.300 -0.130 0.000 1.239 70 M CA -0.523 54.622 55.300 -0.260 0.000 1.114 70 M CB 0.272 32.487 32.600 -0.641 0.000 1.641 70 M HN 0.629 nan 8.290 nan 0.000 0.453 71 D N 3.135 123.446 120.400 -0.149 0.000 2.412 71 D HA -0.014 4.629 4.640 0.005 0.000 0.257 71 D C 0.906 177.218 176.300 0.021 0.000 1.217 71 D CA -0.199 53.769 54.000 -0.054 0.000 0.897 71 D CB 0.773 41.554 40.800 -0.033 0.000 1.132 71 D HN 0.374 nan 8.370 nan 0.000 0.493 72 L N 4.589 125.844 121.223 0.054 0.000 2.083 72 L HA -0.161 4.182 4.340 0.005 0.000 0.209 72 L C 2.213 179.164 176.870 0.135 0.000 1.083 72 L CA 1.594 56.521 54.840 0.145 0.000 0.752 72 L CB -0.881 41.105 42.059 -0.122 0.000 0.899 72 L HN 0.555 nan 8.230 nan 0.000 0.433 73 K N -0.202 120.229 120.400 0.052 0.000 2.063 73 K HA -0.074 4.249 4.320 0.005 0.000 0.204 73 K C 1.832 178.448 176.600 0.027 0.000 1.039 73 K CA 0.750 57.059 56.287 0.038 0.000 0.957 73 K CB 0.116 32.625 32.500 0.014 0.000 0.764 73 K HN 0.230 nan 8.250 nan 0.000 0.447 74 E N -0.815 119.393 120.200 0.013 0.000 2.152 74 E HA -0.172 4.181 4.350 0.005 0.000 0.192 74 E C 1.698 178.290 176.600 -0.014 0.000 0.983 74 E CA 0.986 57.386 56.400 0.001 0.000 0.818 74 E CB 0.046 29.748 29.700 0.003 0.000 0.758 74 E HN 0.384 nan 8.360 nan 0.000 0.467 75 Y N -0.630 119.562 120.300 -0.180 0.000 2.441 75 Y HA 0.069 4.623 4.550 0.005 0.000 0.288 75 Y C 1.379 177.037 175.900 -0.404 0.000 1.118 75 Y CA 0.637 58.539 58.100 -0.329 0.000 1.215 75 Y CB 0.156 38.334 38.460 -0.471 0.000 1.118 75 Y HN -0.125 nan 8.280 nan 0.000 0.547 76 F N -0.314 119.659 119.950 0.039 0.000 2.204 76 F HA 0.127 4.657 4.527 0.005 0.000 0.276 76 F C 2.637 178.404 175.800 -0.055 0.000 1.085 76 F CA 0.900 58.881 58.000 -0.032 0.000 1.160 76 F CB -0.772 38.233 39.000 0.009 0.000 1.091 76 F HN -0.313 nan 8.300 nan 0.000 0.522 77 R N 0.983 121.585 120.500 0.171 0.000 2.094 77 R HA -0.208 4.135 4.340 0.005 0.000 0.239 77 R C 1.884 178.205 176.300 0.036 0.000 1.137 77 R CA 2.321 58.472 56.100 0.085 0.000 0.943 77 R CB -0.425 29.914 30.300 0.064 0.000 0.850 77 R HN 0.360 nan 8.270 nan 0.000 0.433 78 E N -0.465 119.742 120.200 0.011 0.000 2.106 78 E HA -0.131 4.222 4.350 0.005 0.000 0.192 78 E C 1.970 178.548 176.600 -0.037 0.000 0.984 78 E CA 1.341 57.733 56.400 -0.013 0.000 0.806 78 E CB 0.143 29.832 29.700 -0.018 0.000 0.750 78 E HN 0.198 nan 8.360 nan 0.000 0.458 79 V N 1.913 121.783 119.914 -0.073 0.000 2.427 79 V HA -0.226 3.897 4.120 0.005 0.000 0.248 79 V C 1.560 177.621 176.094 -0.056 0.000 1.051 79 V CA 1.773 64.010 62.300 -0.105 0.000 1.048 79 V CB -0.396 31.284 31.823 -0.238 0.000 0.666 79 V HN 0.208 nan 8.190 nan 0.000 0.456 80 D N 0.784 121.173 120.400 -0.019 0.000 2.178 80 D HA -0.108 4.535 4.640 0.005 0.000 0.201 80 D C 2.063 178.361 176.300 -0.002 0.000 0.980 80 D CA 1.601 55.603 54.000 0.003 0.000 0.842 80 D CB -0.147 40.670 40.800 0.029 0.000 0.948 80 D HN 0.491 nan 8.370 nan 0.000 0.472 81 A N 0.602 123.419 122.820 -0.004 0.000 2.169 81 A HA 0.336 4.659 4.320 0.005 0.000 0.212 81 A C 1.460 179.038 177.584 -0.010 0.000 1.153 81 A CA 0.702 52.737 52.037 -0.004 0.000 0.756 81 A CB -0.230 18.769 19.000 -0.001 0.000 0.813 81 A HN 0.210 nan 8.150 nan 0.000 0.471 82 G N 0.243 109.032 108.800 -0.019 0.000 2.580 82 G HA2 0.475 4.438 3.960 0.005 0.000 0.278 82 G HA3 0.475 4.438 3.960 0.005 0.000 0.278 82 G C -2.373 172.516 174.900 -0.018 0.000 1.212 82 G CA -1.252 43.836 45.100 -0.021 0.000 0.939 82 G HN 0.174 nan 8.290 nan 0.000 0.513 83 P HA 0.006 nan 4.420 nan 0.000 0.266 83 P C 0.717 178.008 177.300 -0.015 0.000 1.193 83 P CA -0.196 62.897 63.100 -0.013 0.000 0.770 83 P CB 1.037 32.731 31.700 -0.011 0.000 0.836 84 E N 1.506 121.700 120.200 -0.010 0.000 2.085 84 E HA -0.198 4.155 4.350 0.005 0.000 0.194 84 E C 1.593 178.186 176.600 -0.011 0.000 0.994 84 E CA 1.188 57.583 56.400 -0.009 0.000 0.801 84 E CB -0.199 29.499 29.700 -0.003 0.000 0.743 84 E HN 0.351 nan 8.360 nan 0.000 0.453 85 I N 1.130 121.695 120.570 -0.009 0.000 2.423 85 I HA -0.239 3.934 4.170 0.005 0.000 0.254 85 I C 2.410 178.518 176.117 -0.014 0.000 1.151 85 I CA 0.689 61.985 61.300 -0.008 0.000 1.421 85 I CB -0.283 37.714 38.000 -0.005 0.000 1.079 85 I HN 0.174 nan 8.210 nan 0.000 0.431 86 L N -0.080 121.130 121.223 -0.022 0.000 2.156 86 L HA -0.166 4.177 4.340 0.005 0.000 0.208 86 L C 2.424 179.264 176.870 -0.051 0.000 1.095 86 L CA 1.658 56.478 54.840 -0.032 0.000 0.770 86 L CB -0.755 41.283 42.059 -0.035 0.000 0.914 86 L HN 0.387 nan 8.230 nan 0.000 0.439 87 Q N -0.364 119.404 119.800 -0.053 0.000 2.112 87 Q HA -0.322 4.021 4.340 0.005 0.000 0.206 87 Q C 2.097 178.067 176.000 -0.050 0.000 0.987 87 Q CA 2.141 57.901 55.803 -0.072 0.000 0.858 87 Q CB -0.089 28.621 28.738 -0.048 0.000 0.905 87 Q HN 0.583 nan 8.270 nan 0.000 0.420 88 E N 0.618 120.805 120.200 -0.021 0.000 2.070 88 E HA -0.235 4.118 4.350 0.005 0.000 0.197 88 E C 1.777 178.376 176.600 -0.002 0.000 1.004 88 E CA 1.785 58.183 56.400 -0.003 0.000 0.805 88 E CB -0.046 29.654 29.700 -0.001 0.000 0.744 88 E HN 0.274 nan 8.360 nan 0.000 0.451 89 K N -0.280 120.113 120.400 -0.012 0.000 2.057 89 K HA -0.101 4.222 4.320 0.005 0.000 0.206 89 K C 1.934 178.531 176.600 -0.005 0.000 1.050 89 K CA 1.200 57.483 56.287 -0.008 0.000 0.935 89 K CB -0.056 32.437 32.500 -0.012 0.000 0.715 89 K HN 0.098 nan 8.250 nan 0.000 0.439 90 I N 1.541 122.092 120.570 -0.032 0.000 2.179 90 I HA -0.245 3.928 4.170 0.005 0.000 0.242 90 I C 2.262 178.398 176.117 0.031 0.000 1.088 90 I CA 1.485 62.758 61.300 -0.044 0.000 1.357 90 I CB -1.024 36.853 38.000 -0.205 0.000 1.051 90 I HN 0.222 nan 8.210 nan 0.000 0.409 91 R N 0.031 120.544 120.500 0.022 0.000 2.081 91 R HA -0.132 4.211 4.340 0.005 0.000 0.235 91 R C 2.428 178.780 176.300 0.086 0.000 1.131 91 R CA 1.049 57.216 56.100 0.111 0.000 0.960 91 R CB -0.367 29.991 30.300 0.097 0.000 0.856 91 R HN 0.290 nan 8.270 nan 0.000 0.436 92 R N 1.401 121.924 120.500 0.039 0.000 2.096 92 R HA -0.161 4.182 4.340 0.005 0.000 0.235 92 R C 1.623 177.906 176.300 -0.027 0.000 1.127 92 R CA 1.665 57.764 56.100 -0.002 0.000 0.968 92 R CB 0.017 30.312 30.300 -0.008 0.000 0.861 92 R HN 0.326 nan 8.270 nan 0.000 0.440 93 E N -0.147 120.065 120.200 0.021 0.000 2.106 93 E HA -0.155 4.198 4.350 0.005 0.000 0.192 93 E C 1.953 178.605 176.600 0.086 0.000 0.984 93 E CA 1.001 57.431 56.400 0.050 0.000 0.806 93 E CB -0.068 29.676 29.700 0.073 0.000 0.750 93 E HN 0.440 nan 8.360 nan 0.000 0.458 94 A N 1.167 124.043 122.820 0.093 0.000 1.858 94 A HA -0.205 4.118 4.320 0.005 0.000 0.216 94 A C 2.375 179.795 177.584 -0.273 0.000 1.190 94 A CA 1.799 53.832 52.037 -0.007 0.000 0.617 94 A CB -0.632 18.400 19.000 0.053 0.000 0.827 94 A HN 0.133 nan 8.150 nan 0.000 0.443 95 S N -0.669 114.904 115.700 -0.211 0.000 2.400 95 S HA -0.226 4.247 4.470 0.005 0.000 0.232 95 S C 2.096 176.196 174.600 -0.835 0.000 1.025 95 S CA 1.686 59.562 58.200 -0.539 0.000 0.993 95 S CB -0.316 62.654 63.200 -0.383 0.000 0.808 95 S HN 0.671 nan 8.310 nan 0.000 0.478 96 Q N 1.169 120.708 119.800 -0.435 0.000 2.030 96 Q HA -0.131 4.212 4.340 0.005 0.000 0.204 96 Q C 1.953 177.820 176.000 -0.222 0.000 0.986 96 Q CA 2.032 57.650 55.803 -0.309 0.000 0.843 96 Q CB -0.430 28.241 28.738 -0.112 0.000 0.904 96 Q HN 0.858 nan 8.270 nan 0.000 0.420 97 W N -0.464 120.701 121.300 -0.226 0.000 2.576 97 W HA 0.053 4.715 4.660 0.004 0.000 0.270 97 W C 1.140 177.562 176.519 -0.161 0.000 1.255 97 W CA 0.597 57.828 57.345 -0.189 0.000 1.314 97 W CB -0.334 29.017 29.460 -0.182 0.000 1.101 97 W HN 0.213 nan 8.180 nan 0.000 0.595 98 Q N -0.245 118.971 119.800 -0.974 0.000 2.245 98 Q HA -0.089 4.254 4.340 0.005 0.000 0.201 98 Q C 1.856 177.718 176.000 -0.231 0.000 0.955 98 Q CA 2.281 57.502 55.803 -0.970 0.000 0.870 98 Q CB -0.170 28.053 28.738 -0.858 0.000 0.945 98 Q HN 0.624 nan 8.270 nan 0.000 0.461 99 W N -2.490 118.662 121.300 -0.247 0.000 2.948 99 W HA 0.288 4.950 4.660 0.004 0.000 0.171 99 W C 1.030 177.514 176.519 -0.058 0.000 0.925 99 W CA -0.301 56.974 57.345 -0.118 0.000 1.263 99 W CB -0.196 29.203 29.460 -0.101 0.000 0.657 99 W HN -0.179 nan 8.180 nan 0.000 0.809 100 K N 1.612 121.600 120.400 -0.687 0.000 2.032 100 K HA -0.051 4.272 4.320 0.005 0.000 0.209 100 K C 2.147 178.663 176.600 -0.140 0.000 1.048 100 K CA 2.314 58.298 56.287 -0.505 0.000 0.927 100 K CB -0.201 31.881 32.500 -0.697 0.000 0.712 100 K HN 0.091 nan 8.250 nan 0.000 0.441 101 L N -0.098 121.073 121.223 -0.086 0.000 2.202 101 L HA -0.068 4.275 4.340 0.005 0.000 0.205 101 L C 2.184 179.156 176.870 0.171 0.000 1.083 101 L CA 0.185 55.068 54.840 0.072 0.000 0.790 101 L CB -0.092 42.025 42.059 0.097 0.000 0.942 101 L HN 0.138 nan 8.230 nan 0.000 0.452 102 L N -0.154 121.118 121.223 0.081 0.000 2.127 102 L HA -0.045 4.298 4.340 0.005 0.000 0.203 102 L C 2.672 179.633 176.870 0.151 0.000 1.080 102 L CA 1.384 56.273 54.840 0.082 0.000 0.768 102 L CB -0.475 41.593 42.059 0.015 0.000 0.924 102 L HN 0.067 nan 8.230 nan 0.000 0.444 103 R N -0.641 119.953 120.500 0.157 0.000 2.094 103 R HA -0.154 4.189 4.340 0.005 0.000 0.239 103 R C 1.051 177.411 176.300 0.100 0.000 1.137 103 R CA 1.727 57.917 56.100 0.150 0.000 0.943 103 R CB -0.130 30.283 30.300 0.187 0.000 0.850 103 R HN 0.251 nan 8.270 nan 0.000 0.433 104 M N 0.823 120.435 119.600 0.019 0.000 2.853 104 M HA 0.065 4.548 4.480 0.005 0.000 0.274 104 M C -0.703 175.596 176.300 -0.003 0.000 1.289 104 M CA -0.461 54.686 55.300 -0.255 0.000 1.031 104 M CB -0.743 31.598 32.600 -0.431 0.000 1.352 104 M HN 0.096 nan 8.290 nan 0.000 0.485 105 Y N 0.481 120.830 120.300 0.081 0.000 2.652 105 Y HA 0.068 4.620 4.550 0.004 0.000 0.344 105 Y C 1.559 177.622 175.900 0.273 0.000 1.254 105 Y CA 0.377 58.559 58.100 0.137 0.000 1.480 105 Y CB 1.011 39.534 38.460 0.105 0.000 1.345 105 Y HN 0.463 nan 8.280 nan 0.000 0.617 106 A N 4.817 127.374 122.820 -0.439 0.000 1.972 106 A HA -0.068 4.255 4.320 0.005 0.000 0.219 106 A C 0.558 178.025 177.584 -0.194 0.000 1.169 106 A CA 1.214 53.094 52.037 -0.261 0.000 0.635 106 A CB -0.263 18.536 19.000 -0.334 0.000 0.810 106 A HN 0.692 nan 8.150 nan 0.000 0.446 107 K N -0.112 120.172 120.400 -0.194 0.000 2.208 107 K HA 0.428 4.750 4.320 0.005 0.000 0.247 107 K C -2.908 173.800 176.600 0.180 0.000 0.953 107 K CA -2.599 53.705 56.287 0.029 0.000 0.837 107 K CB 1.387 33.939 32.500 0.087 0.000 1.131 107 K HN -0.019 nan 8.250 nan 0.000 0.431 108 P HA -0.045 nan 4.420 nan 0.000 0.267 108 P C -0.775 176.595 177.300 0.116 0.000 1.200 108 P CA 0.008 63.168 63.100 0.099 0.000 0.772 108 P CB 0.441 32.166 31.700 0.041 0.000 0.855 109 T N 0.276 114.890 114.554 0.099 0.000 2.886 109 T HA 0.764 5.117 4.350 0.005 0.000 0.292 109 T C -0.241 174.475 174.700 0.028 0.000 1.012 109 T CA -0.772 61.364 62.100 0.059 0.000 0.982 109 T CB 0.928 69.836 68.868 0.067 0.000 1.018 109 T HN 0.221 nan 8.240 nan 0.000 0.451 110 I N 1.720 122.289 120.570 -0.002 0.000 2.466 110 I HA 0.620 4.793 4.170 0.005 0.000 0.289 110 I C 0.168 176.295 176.117 0.015 0.000 1.026 110 I CA -1.412 59.882 61.300 -0.011 0.000 1.078 110 I CB 1.990 39.965 38.000 -0.041 0.000 1.249 110 I HN 0.917 nan 8.210 nan 0.000 0.429 111 A N 7.189 130.014 122.820 0.007 0.000 2.320 111 A HA 0.611 4.934 4.320 0.005 0.000 0.287 111 A C -0.297 177.235 177.584 -0.088 0.000 1.181 111 A CA -0.330 51.716 52.037 0.015 0.000 0.831 111 A CB 0.572 19.484 19.000 -0.146 0.000 1.102 111 A HN 0.839 nan 8.150 nan 0.000 0.513 112 M N 4.736 124.347 119.600 0.018 0.000 2.131 112 M HA 0.362 4.845 4.480 0.005 0.000 0.345 112 M C -1.471 174.774 176.300 -0.092 0.000 1.060 112 M CA -0.370 54.927 55.300 -0.006 0.000 1.011 112 M CB 0.369 33.042 32.600 0.120 0.000 1.328 112 M HN 0.336 nan 8.290 nan 0.000 0.396 113 V N 6.253 125.963 119.914 -0.340 0.000 2.322 113 V HA 0.124 4.247 4.120 0.005 0.000 0.258 113 V C 1.031 176.990 176.094 -0.224 0.000 1.074 113 V CA -0.489 61.451 62.300 -0.601 0.000 0.909 113 V CB -0.158 31.214 31.823 -0.752 0.000 1.090 113 V HN 0.868 nan 8.190 nan 0.000 0.486 114 N N 3.573 122.252 118.700 -0.034 0.000 2.467 114 N HA 0.141 4.884 4.740 0.005 0.000 0.184 114 N C 0.618 176.068 175.510 -0.100 0.000 1.106 114 N CA 0.910 53.948 53.050 -0.020 0.000 0.892 114 N CB 1.408 39.933 38.487 0.064 0.000 0.969 114 N HN 0.659 nan 8.380 nan 0.000 0.454 115 G N -0.422 108.288 108.800 -0.150 0.000 2.441 115 G HA2 0.198 4.161 3.960 0.005 0.000 0.225 115 G HA3 0.198 4.161 3.960 0.005 0.000 0.225 115 G C -1.856 172.885 174.900 -0.265 0.000 1.200 115 G CA -1.006 43.912 45.100 -0.303 0.000 0.947 115 G HN 0.161 nan 8.290 nan 0.000 0.484 116 W N -0.026 121.239 121.300 -0.059 0.000 2.409 116 W HA 0.394 5.058 4.660 0.006 0.000 0.338 116 W C 0.632 177.089 176.519 -0.103 0.000 1.273 116 W CA 0.275 57.579 57.345 -0.068 0.000 1.299 116 W CB 0.278 29.867 29.460 0.215 0.000 1.192 116 W HN 0.480 nan 8.180 nan 0.000 0.565 117 C N 6.782 125.958 119.300 -0.206 0.000 2.383 117 C HA 0.691 5.154 4.460 0.005 0.000 0.330 117 C C -0.917 174.016 174.990 -0.094 0.000 1.168 117 C CA -1.208 57.761 59.018 -0.082 0.000 1.374 117 C CB -1.232 26.250 27.740 -0.430 0.000 2.014 117 C HN 0.537 nan 8.230 nan 0.000 0.439 118 F N 4.286 124.430 119.950 0.323 0.000 2.577 118 F HA 0.728 5.259 4.527 0.005 0.000 0.318 118 F C 1.202 177.218 175.800 0.360 0.000 1.065 118 F CA 1.053 59.264 58.000 0.351 0.000 0.929 118 F CB 2.111 41.231 39.000 0.199 0.000 1.237 118 F HN 0.991 nan 8.300 nan 0.000 0.468 119 G N 1.771 110.847 108.800 0.459 0.000 2.672 119 G HA2 -0.363 3.600 3.960 0.005 0.000 0.332 119 G HA3 -0.363 3.600 3.960 0.005 0.000 0.332 119 G C 1.402 176.472 174.900 0.284 0.000 1.213 119 G CA 0.558 45.806 45.100 0.246 0.000 0.980 119 G HN 1.335 nan 8.290 nan 0.000 0.548 120 G N 0.803 109.737 108.800 0.223 0.000 2.470 120 G HA2 0.250 4.213 3.960 0.005 0.000 0.220 120 G HA3 0.250 4.213 3.960 0.005 0.000 0.220 120 G C 1.831 176.848 174.900 0.196 0.000 1.121 120 G CA 1.671 46.865 45.100 0.156 0.000 0.766 120 G HN 1.737 nan 8.290 nan 0.000 0.553 121 G N 0.491 109.472 108.800 0.301 0.000 2.499 121 G HA2 -0.208 3.755 3.960 0.005 0.000 0.221 121 G HA3 -0.208 3.755 3.960 0.005 0.000 0.221 121 G C 1.434 176.619 174.900 0.475 0.000 1.109 121 G CA 0.611 45.938 45.100 0.377 0.000 0.749 121 G HN 0.360 nan 8.290 nan 0.000 0.568 122 F N 1.659 121.745 119.950 0.227 0.000 2.259 122 F HA 0.008 4.539 4.527 0.006 0.000 0.298 122 F C 2.937 178.815 175.800 0.129 0.000 1.088 122 F CA 1.012 59.127 58.000 0.192 0.000 1.358 122 F CB -0.359 38.732 39.000 0.152 0.000 1.040 122 F HN 0.083 nan 8.300 nan 0.000 0.505 123 S N 1.154 117.002 115.700 0.246 0.000 2.354 123 S HA -0.136 4.337 4.470 0.005 0.000 0.219 123 S C -0.279 174.384 174.600 0.105 0.000 1.035 123 S CA 1.686 59.956 58.200 0.117 0.000 1.037 123 S CB -1.643 61.604 63.200 0.078 0.000 0.956 123 S HN 0.246 nan 8.310 nan 0.000 0.428 124 P HA -0.041 nan 4.420 nan 0.000 0.222 124 P C 1.584 179.037 177.300 0.255 0.000 1.147 124 P CA 0.683 63.825 63.100 0.071 0.000 0.790 124 P CB -0.103 31.573 31.700 -0.040 0.000 0.780 125 L N 0.494 121.912 121.223 0.325 0.000 1.989 125 L HA -0.135 4.208 4.340 0.005 0.000 0.211 125 L C 2.282 179.187 176.870 0.058 0.000 1.071 125 L CA 2.076 57.015 54.840 0.165 0.000 0.749 125 L CB -1.320 40.704 42.059 -0.058 0.000 0.890 125 L HN -0.196 nan 8.230 nan 0.000 0.431 126 V N -0.241 119.715 119.914 0.071 0.000 2.788 126 V HA -0.034 4.089 4.120 0.005 0.000 0.251 126 V C 2.737 178.876 176.094 0.075 0.000 1.068 126 V CA 0.979 63.312 62.300 0.055 0.000 1.090 126 V CB -0.992 30.868 31.823 0.062 0.000 0.710 126 V HN 0.584 nan 8.190 nan 0.000 0.467 127 A N -0.840 122.039 122.820 0.099 0.000 1.873 127 A HA -0.253 4.070 4.320 0.005 0.000 0.218 127 A C 1.510 179.162 177.584 0.113 0.000 1.193 127 A CA 1.499 53.607 52.037 0.120 0.000 0.629 127 A CB -1.040 18.046 19.000 0.144 0.000 0.826 127 A HN 0.544 nan 8.150 nan 0.000 0.447 128 C N 1.053 120.418 119.300 0.109 0.000 2.563 128 C HA 0.042 4.505 4.460 0.005 0.000 0.411 128 C C 1.495 176.530 174.990 0.074 0.000 1.386 128 C CA -0.011 59.063 59.018 0.094 0.000 1.703 128 C CB -0.613 27.186 27.740 0.098 0.000 2.596 128 C HN 0.611 nan 8.230 nan 0.000 0.605 129 D N 1.325 121.771 120.400 0.078 0.000 2.084 129 D HA -0.014 4.629 4.640 0.005 0.000 0.194 129 D C 0.607 176.922 176.300 0.026 0.000 0.990 129 D CA 1.419 55.460 54.000 0.068 0.000 0.826 129 D CB 0.074 40.918 40.800 0.074 0.000 0.971 129 D HN 0.508 nan 8.370 nan 0.000 0.453 130 L N -0.711 120.516 121.223 0.006 0.000 2.303 130 L HA 0.686 5.029 4.340 0.005 0.000 0.266 130 L C -0.577 176.268 176.870 -0.041 0.000 1.011 130 L CA -0.983 53.842 54.840 -0.025 0.000 0.818 130 L CB 2.195 44.236 42.059 -0.030 0.000 1.326 130 L HN -0.128 nan 8.230 nan 0.000 0.435 131 A N 1.904 124.683 122.820 -0.067 0.000 2.517 131 A HA 0.799 5.122 4.320 0.005 0.000 0.297 131 A C -1.271 176.254 177.584 -0.098 0.000 1.050 131 A CA -0.381 51.595 52.037 -0.102 0.000 0.694 131 A CB 1.366 20.276 19.000 -0.151 0.000 1.277 131 A HN 0.551 nan 8.150 nan 0.000 0.400 132 I N 1.754 122.265 120.570 -0.098 0.000 2.465 132 I HA 0.501 4.674 4.170 0.005 0.000 0.291 132 I C 0.090 176.150 176.117 -0.095 0.000 1.014 132 I CA -0.674 60.580 61.300 -0.077 0.000 1.093 132 I CB 1.740 39.714 38.000 -0.044 0.000 1.267 132 I HN 0.912 nan 8.210 nan 0.000 0.431 133 C N 2.874 122.133 119.300 -0.068 0.000 2.630 133 C HA 0.926 5.389 4.460 0.005 0.000 0.346 133 C C 0.520 175.487 174.990 -0.038 0.000 1.245 133 C CA -0.740 58.245 59.018 -0.055 0.000 1.804 133 C CB 1.211 28.990 27.740 0.065 0.000 2.279 133 C HN 0.874 nan 8.230 nan 0.000 0.498 134 A N 1.365 124.153 122.820 -0.053 0.000 2.401 134 A HA 0.363 4.686 4.320 0.005 0.000 0.259 134 A C 1.001 178.565 177.584 -0.033 0.000 1.103 134 A CA 0.000 52.006 52.037 -0.051 0.000 0.789 134 A CB 0.099 19.049 19.000 -0.083 0.000 1.035 134 A HN 0.942 nan 8.150 nan 0.000 0.491 135 D N 1.911 122.296 120.400 -0.025 0.000 2.149 135 D HA -0.181 4.462 4.640 0.005 0.000 0.194 135 D C 1.308 177.588 176.300 -0.033 0.000 1.001 135 D CA 2.069 56.061 54.000 -0.014 0.000 0.849 135 D CB -0.063 40.729 40.800 -0.014 0.000 0.939 135 D HN 0.784 nan 8.370 nan 0.000 0.449 136 E N 0.458 120.615 120.200 -0.072 0.000 2.409 136 E HA 0.075 4.428 4.350 0.005 0.000 0.198 136 E C 0.542 177.009 176.600 -0.222 0.000 1.024 136 E CA 0.323 56.647 56.400 -0.127 0.000 0.861 136 E CB -0.067 29.552 29.700 -0.135 0.000 0.788 136 E HN 0.227 nan 8.360 nan 0.000 0.521 137 A N 0.759 123.454 122.820 -0.209 0.000 2.440 137 A HA 0.294 4.617 4.320 0.005 0.000 0.251 137 A C 0.143 177.527 177.584 -0.332 0.000 1.089 137 A CA -0.057 51.766 52.037 -0.356 0.000 0.779 137 A CB 0.416 19.200 19.000 -0.360 0.000 1.022 137 A HN 0.012 nan 8.150 nan 0.000 0.492 138 T N 2.667 116.919 114.554 -0.503 0.000 2.797 138 T HA 0.600 4.953 4.350 0.005 0.000 0.279 138 T C -0.772 173.562 174.700 -0.610 0.000 0.991 138 T CA 0.148 62.040 62.100 -0.347 0.000 0.979 138 T CB 0.323 69.105 68.868 -0.144 0.000 0.943 138 T HN 0.359 nan 8.240 nan 0.000 0.444 139 F N 0.957 120.486 119.950 -0.702 0.000 2.507 139 F HA 0.780 5.309 4.527 0.004 0.000 0.327 139 F C 0.859 176.138 175.800 -0.869 0.000 1.068 139 F CA -0.616 56.825 58.000 -0.932 0.000 0.965 139 F CB 2.263 40.377 39.000 -1.476 0.000 1.192 139 F HN 0.734 nan 8.300 nan 0.000 0.476 140 G N 1.488 110.076 108.800 -0.353 0.000 2.750 140 G HA2 0.507 4.470 3.960 0.005 0.000 0.298 140 G HA3 0.507 4.470 3.960 0.005 0.000 0.298 140 G C -1.926 173.081 174.900 0.178 0.000 1.412 140 G CA -0.772 44.311 45.100 -0.027 0.000 1.078 140 G HN 0.570 nan 8.290 nan 0.000 0.573 141 L N 2.824 124.127 121.223 0.133 0.000 2.589 141 L HA 0.224 4.567 4.340 0.005 0.000 0.244 141 L C 1.705 178.677 176.870 0.171 0.000 1.159 141 L CA -0.502 54.353 54.840 0.026 0.000 1.074 141 L CB 1.023 43.008 42.059 -0.123 0.000 1.391 141 L HN 0.667 nan 8.230 nan 0.000 0.423 142 S N -1.624 114.262 115.700 0.310 0.000 2.522 142 S HA -0.079 4.394 4.470 0.005 0.000 0.227 142 S C 1.404 176.212 174.600 0.345 0.000 0.986 142 S CA 0.136 58.541 58.200 0.340 0.000 0.929 142 S CB 0.034 63.509 63.200 0.459 0.000 0.769 142 S HN 0.559 nan 8.310 nan 0.000 0.529 143 E N 1.762 122.112 120.200 0.250 0.000 2.095 143 E HA -0.204 4.149 4.350 0.005 0.000 0.212 143 E C 1.740 178.435 176.600 0.158 0.000 1.044 143 E CA 1.560 58.072 56.400 0.188 0.000 0.857 143 E CB -0.626 29.125 29.700 0.084 0.000 0.764 143 E HN 0.525 nan 8.360 nan 0.000 0.462 144 I N 1.193 121.815 120.570 0.088 0.000 2.236 144 I HA -0.314 3.859 4.170 0.005 0.000 0.249 144 I C 1.237 177.364 176.117 0.017 0.000 1.102 144 I CA 1.642 62.964 61.300 0.037 0.000 1.365 144 I CB -0.193 37.809 38.000 0.005 0.000 1.051 144 I HN 0.091 nan 8.210 nan 0.000 0.420 145 N N -1.087 117.620 118.700 0.011 0.000 2.446 145 N HA -0.082 4.661 4.740 0.005 0.000 0.179 145 N C 1.181 176.542 175.510 -0.248 0.000 1.054 145 N CA 0.844 53.823 53.050 -0.118 0.000 0.905 145 N CB -0.323 38.072 38.487 -0.153 0.000 0.973 145 N HN 0.504 nan 8.380 nan 0.000 0.448 146 W N 0.331 121.597 121.300 -0.057 0.000 3.139 146 W HA 0.299 4.962 4.660 0.005 0.000 0.260 146 W C 1.196 177.661 176.519 -0.090 0.000 1.312 146 W CA 0.453 57.749 57.345 -0.083 0.000 1.606 146 W CB 0.218 29.611 29.460 -0.112 0.000 1.118 146 W HN 0.097 nan 8.180 nan 0.000 0.675 147 G N 1.193 110.044 108.800 0.085 0.000 2.131 147 G HA2 -0.264 3.699 3.960 0.005 0.000 0.223 147 G HA3 -0.264 3.699 3.960 0.005 0.000 0.223 147 G C -0.106 174.806 174.900 0.020 0.000 0.990 147 G CA -0.019 45.101 45.100 0.033 0.000 0.671 147 G HN 0.373 nan 8.290 nan 0.000 0.521 148 I N -2.447 118.140 120.570 0.027 0.000 2.689 148 I HA 0.838 5.011 4.170 0.005 0.000 0.299 148 I C -2.394 173.731 176.117 0.013 0.000 1.059 148 I CA -3.244 58.055 61.300 -0.003 0.000 1.055 148 I CB 2.434 40.399 38.000 -0.058 0.000 1.243 148 I HN -0.091 nan 8.210 nan 0.000 0.425 149 P HA 0.289 nan 4.420 nan 0.000 0.272 149 P C -2.643 174.668 177.300 0.018 0.000 1.230 149 P CA -1.330 61.775 63.100 0.009 0.000 0.788 149 P CB -0.458 31.246 31.700 0.006 0.000 0.949 150 P HA 0.100 nan 4.420 nan 0.000 0.264 150 P C 0.517 177.840 177.300 0.038 0.000 1.193 150 P CA 0.694 63.805 63.100 0.019 0.000 0.763 150 P CB 0.045 31.736 31.700 -0.014 0.000 0.810 151 G N 2.269 111.116 108.800 0.078 0.000 2.557 151 G HA2 0.284 4.247 3.960 0.005 0.000 0.302 151 G HA3 0.284 4.247 3.960 0.005 0.000 0.302 151 G C 0.185 175.145 174.900 0.100 0.000 1.311 151 G CA -0.324 44.841 45.100 0.110 0.000 1.030 151 G HN 0.667 nan 8.290 nan 0.000 0.509 152 N N -2.247 116.525 118.700 0.121 0.000 1.161 152 N HA -0.225 4.518 4.740 0.005 0.000 0.111 152 N C 0.656 176.173 175.510 0.012 0.000 0.779 152 N CA 1.152 54.272 53.050 0.117 0.000 0.845 152 N CB -0.769 37.810 38.487 0.153 0.000 1.034 152 N HN 0.244 nan 8.380 nan 0.000 0.629 153 L N 1.809 122.991 121.223 -0.068 0.000 2.685 153 L HA 0.138 4.481 4.340 0.005 0.000 0.233 153 L C 1.922 178.721 176.870 -0.119 0.000 1.173 153 L CA 0.249 54.941 54.840 -0.248 0.000 0.961 153 L CB -0.541 41.095 42.059 -0.706 0.000 1.217 153 L HN 0.334 nan 8.230 nan 0.000 0.478 154 V N -0.429 119.471 119.914 -0.023 0.000 2.332 154 V HA -0.262 3.861 4.120 0.005 0.000 0.248 154 V C 2.475 178.568 176.094 -0.002 0.000 1.055 154 V CA 1.905 64.223 62.300 0.030 0.000 1.038 154 V CB -0.268 31.569 31.823 0.024 0.000 0.651 154 V HN 0.462 nan 8.190 nan 0.000 0.450 155 S N -0.722 114.958 115.700 -0.033 0.000 2.383 155 S HA -0.189 4.284 4.470 0.005 0.000 0.227 155 S C 2.030 176.610 174.600 -0.033 0.000 1.026 155 S CA 1.533 59.713 58.200 -0.033 0.000 0.981 155 S CB -0.271 62.907 63.200 -0.037 0.000 0.818 155 S HN 0.467 nan 8.310 nan 0.000 0.472 156 K N 2.441 122.800 120.400 -0.069 0.000 2.057 156 K HA 0.079 4.402 4.320 0.005 0.000 0.207 156 K C 2.010 178.582 176.600 -0.047 0.000 1.049 156 K CA 1.426 57.661 56.287 -0.086 0.000 0.931 156 K CB -0.920 31.474 32.500 -0.176 0.000 0.714 156 K HN 0.208 nan 8.250 nan 0.000 0.440 157 A N 0.765 123.570 122.820 -0.026 0.000 1.903 157 A HA -0.257 4.066 4.320 0.005 0.000 0.219 157 A C 2.182 179.825 177.584 0.098 0.000 1.191 157 A CA 2.363 54.433 52.037 0.054 0.000 0.638 157 A CB -0.569 18.515 19.000 0.140 0.000 0.823 157 A HN 0.335 nan 8.150 nan 0.000 0.451 158 M N -0.930 118.736 119.600 0.110 0.000 2.132 158 M HA -0.067 4.416 4.480 0.005 0.000 0.263 158 M C 2.569 178.903 176.300 0.058 0.000 1.065 158 M CA 1.529 56.895 55.300 0.110 0.000 1.122 158 M CB -1.530 31.120 32.600 0.083 0.000 1.365 158 M HN 0.505 nan 8.290 nan 0.000 0.411 159 A N 0.267 123.104 122.820 0.029 0.000 1.978 159 A HA -0.195 4.128 4.320 0.005 0.000 0.220 159 A C 1.823 179.424 177.584 0.027 0.000 1.170 159 A CA 2.039 54.090 52.037 0.022 0.000 0.636 159 A CB -0.701 18.301 19.000 0.004 0.000 0.810 159 A HN 0.396 nan 8.150 nan 0.000 0.448 160 D N -1.283 119.131 120.400 0.023 0.000 2.234 160 D HA -0.043 4.600 4.640 0.005 0.000 0.205 160 D C 2.053 178.380 176.300 0.045 0.000 0.962 160 D CA 1.862 55.878 54.000 0.027 0.000 0.855 160 D CB 0.022 40.835 40.800 0.021 0.000 0.951 160 D HN 0.649 nan 8.370 nan 0.000 0.500 161 T N -3.419 111.160 114.554 0.043 0.000 2.987 161 T HA 0.249 4.602 4.350 0.005 0.000 0.248 161 T C 0.627 175.338 174.700 0.018 0.000 0.997 161 T CA -0.250 61.869 62.100 0.032 0.000 1.013 161 T CB 0.504 69.385 68.868 0.021 0.000 1.077 161 T HN -0.190 nan 8.240 nan 0.000 0.483 162 V N 1.890 121.820 119.914 0.028 0.000 2.604 162 V HA 0.762 4.885 4.120 0.005 0.000 0.305 162 V C 1.039 177.153 176.094 0.034 0.000 1.043 162 V CA -1.130 61.179 62.300 0.015 0.000 0.888 162 V CB 1.297 33.128 31.823 0.014 0.000 0.995 162 V HN 0.562 nan 8.190 nan 0.000 0.429 163 G N 0.684 109.502 108.800 0.031 0.000 2.647 163 G HA2 0.002 3.965 3.960 0.005 0.000 0.234 163 G HA3 0.002 3.965 3.960 0.005 0.000 0.234 163 G C 0.713 175.665 174.900 0.087 0.000 1.252 163 G CA 0.680 45.815 45.100 0.058 0.000 0.846 163 G HN 1.054 nan 8.290 nan 0.000 0.589 164 H N 0.918 119.992 119.070 0.007 0.000 2.265 164 H HA -0.136 4.423 4.556 0.005 0.000 0.293 164 H C 2.665 178.001 175.328 0.013 0.000 1.089 164 H CA 2.369 58.422 56.048 0.009 0.000 1.244 164 H CB 0.239 30.003 29.762 0.002 0.000 1.355 164 H HN 0.376 nan 8.280 nan 0.000 0.485 165 R N 0.271 120.838 120.500 0.113 0.000 2.075 165 R HA -0.092 4.251 4.340 0.005 0.000 0.232 165 R C 2.514 178.812 176.300 -0.003 0.000 1.126 165 R CA 1.529 57.654 56.100 0.042 0.000 0.963 165 R CB -0.546 29.784 30.300 0.051 0.000 0.858 165 R HN 0.618 nan 8.270 nan 0.000 0.435 166 Q N -0.091 119.713 119.800 0.007 0.000 2.083 166 Q HA -0.039 4.304 4.340 0.005 0.000 0.198 166 Q C 2.195 178.266 176.000 0.118 0.000 0.969 166 Q CA 1.431 57.249 55.803 0.026 0.000 0.838 166 Q CB 0.077 28.836 28.738 0.036 0.000 0.900 166 Q HN 0.217 nan 8.270 nan 0.000 0.436 167 S N 1.008 116.748 115.700 0.067 0.000 2.351 167 S HA -0.156 4.317 4.470 0.005 0.000 0.220 167 S C 1.959 176.571 174.600 0.020 0.000 1.035 167 S CA 1.080 59.316 58.200 0.060 0.000 1.031 167 S CB -0.348 62.852 63.200 -0.001 0.000 0.928 167 S HN 0.264 nan 8.310 nan 0.000 0.433 168 L N -0.186 120.993 121.223 -0.074 0.000 2.042 168 L HA -0.187 4.156 4.340 0.005 0.000 0.210 168 L C 2.303 179.142 176.870 -0.052 0.000 1.076 168 L CA 1.761 56.548 54.840 -0.088 0.000 0.749 168 L CB -0.648 41.321 42.059 -0.150 0.000 0.893 168 L HN 0.340 nan 8.230 nan 0.000 0.432 169 Y N -0.342 119.850 120.300 -0.179 0.000 2.053 169 Y HA -0.383 4.170 4.550 0.005 0.000 0.277 169 Y C 2.516 178.241 175.900 -0.292 0.000 1.159 169 Y CA 2.005 59.933 58.100 -0.285 0.000 1.125 169 Y CB -0.423 37.771 38.460 -0.444 0.000 0.969 169 Y HN 0.036 nan 8.280 nan 0.000 0.492 170 Y N -0.444 119.906 120.300 0.084 0.000 2.242 170 Y HA -0.197 4.356 4.550 0.006 0.000 0.291 170 Y C 2.424 178.311 175.900 -0.022 0.000 1.137 170 Y CA 1.565 59.697 58.100 0.053 0.000 1.181 170 Y CB -0.621 37.931 38.460 0.152 0.000 0.989 170 Y HN 0.152 nan 8.280 nan 0.000 0.527 171 I N -0.881 119.739 120.570 0.084 0.000 2.252 171 I HA -0.318 3.855 4.170 0.005 0.000 0.245 171 I C 2.171 178.267 176.117 -0.035 0.000 1.102 171 I CA 1.426 62.732 61.300 0.011 0.000 1.385 171 I CB -0.286 37.704 38.000 -0.016 0.000 1.064 171 I HN 0.216 nan 8.210 nan 0.000 0.414 172 M N -0.204 119.342 119.600 -0.090 0.000 2.200 172 M HA -0.136 4.347 4.480 0.005 0.000 0.265 172 M C 2.341 178.551 176.300 -0.150 0.000 1.066 172 M CA 2.145 57.377 55.300 -0.114 0.000 1.127 172 M CB -0.483 32.044 32.600 -0.122 0.000 1.379 172 M HN 0.390 nan 8.290 nan 0.000 0.420 173 T N -3.582 110.823 114.554 -0.249 0.000 3.031 173 T HA 0.271 4.624 4.350 0.005 0.000 0.254 173 T C 1.580 176.221 174.700 -0.098 0.000 1.060 173 T CA 0.801 62.750 62.100 -0.252 0.000 1.135 173 T CB 0.042 68.598 68.868 -0.521 0.000 0.896 173 T HN 0.556 nan 8.240 nan 0.000 0.472 174 G N 1.757 110.551 108.800 -0.011 0.000 2.143 174 G HA2 -0.249 3.714 3.960 0.005 0.000 0.249 174 G HA3 -0.249 3.714 3.960 0.005 0.000 0.249 174 G C -0.030 174.987 174.900 0.195 0.000 0.981 174 G CA 0.163 45.328 45.100 0.107 0.000 0.665 174 G HN 0.705 nan 8.290 nan 0.000 0.528 175 K N 1.395 121.923 120.400 0.214 0.000 2.414 175 K HA 0.416 4.739 4.320 0.005 0.000 0.272 175 K C 1.320 178.216 176.600 0.494 0.000 0.993 175 K CA 0.683 57.171 56.287 0.336 0.000 0.964 175 K CB 0.452 33.147 32.500 0.326 0.000 0.925 175 K HN 0.416 nan 8.250 nan 0.000 0.487 176 T N -0.436 114.349 114.554 0.385 0.000 2.847 176 T HA 0.592 4.945 4.350 0.005 0.000 0.279 176 T C -0.219 174.705 174.700 0.374 0.000 0.984 176 T CA -0.756 61.512 62.100 0.280 0.000 0.988 176 T CB 0.317 69.323 68.868 0.230 0.000 1.040 176 T HN 0.484 nan 8.240 nan 0.000 0.528 177 F N -2.238 117.784 119.950 0.120 0.000 2.668 177 F HA 0.816 5.345 4.527 0.004 0.000 0.309 177 F C -0.103 175.767 175.800 0.117 0.000 1.117 177 F CA -1.344 56.697 58.000 0.069 0.000 0.951 177 F CB 0.902 39.826 39.000 -0.128 0.000 1.323 177 F HN 0.913 nan 8.300 nan 0.000 0.451 178 G N -0.185 108.763 108.800 0.246 0.000 2.613 178 G HA2 0.451 4.414 3.960 0.005 0.000 0.303 178 G HA3 0.451 4.414 3.960 0.005 0.000 0.303 178 G C 0.582 175.613 174.900 0.217 0.000 1.312 178 G CA -0.605 44.589 45.100 0.157 0.000 1.036 178 G HN 1.166 nan 8.290 nan 0.000 0.513 179 G N -1.167 107.729 108.800 0.160 0.000 2.408 179 G HA2 -0.113 3.850 3.960 0.005 0.000 0.217 179 G HA3 -0.113 3.850 3.960 0.005 0.000 0.217 179 G C 1.569 176.496 174.900 0.044 0.000 1.150 179 G CA 0.772 45.963 45.100 0.152 0.000 0.776 179 G HN 0.419 nan 8.290 nan 0.000 0.542 180 Q N 0.154 119.977 119.800 0.039 0.000 2.083 180 Q HA -0.034 4.309 4.340 0.005 0.000 0.198 180 Q C 2.484 178.482 176.000 -0.003 0.000 0.969 180 Q CA 1.343 57.151 55.803 0.008 0.000 0.838 180 Q CB -0.215 28.531 28.738 0.013 0.000 0.900 180 Q HN 0.454 nan 8.270 nan 0.000 0.436 181 K N 1.000 121.420 120.400 0.034 0.000 2.097 181 K HA -0.036 4.287 4.320 0.005 0.000 0.205 181 K C 1.834 178.375 176.600 -0.098 0.000 1.050 181 K CA 1.267 57.554 56.287 0.000 0.000 0.938 181 K CB -0.395 32.155 32.500 0.082 0.000 0.718 181 K HN 0.118 nan 8.250 nan 0.000 0.442 182 A N 0.658 123.447 122.820 -0.053 0.000 1.908 182 A HA -0.094 4.229 4.320 0.005 0.000 0.218 182 A C 2.401 179.848 177.584 -0.227 0.000 1.181 182 A CA 2.106 53.996 52.037 -0.244 0.000 0.627 182 A CB -1.138 17.503 19.000 -0.599 0.000 0.818 182 A HN 0.439 nan 8.150 nan 0.000 0.445 183 A N -0.603 122.127 122.820 -0.151 0.000 1.902 183 A HA -0.180 4.143 4.320 0.005 0.000 0.217 183 A C 2.084 179.610 177.584 -0.096 0.000 1.181 183 A CA 1.791 53.761 52.037 -0.112 0.000 0.623 183 A CB -0.500 18.455 19.000 -0.075 0.000 0.818 183 A HN 0.551 nan 8.150 nan 0.000 0.443 184 E N -0.139 120.008 120.200 -0.088 0.000 2.118 184 E HA -0.192 4.161 4.350 0.005 0.000 0.195 184 E C 1.889 178.435 176.600 -0.090 0.000 0.992 184 E CA 1.469 57.824 56.400 -0.075 0.000 0.804 184 E CB -0.237 29.426 29.700 -0.062 0.000 0.741 184 E HN 0.669 nan 8.360 nan 0.000 0.458 185 M N -1.252 118.267 119.600 -0.135 0.000 2.492 185 M HA -0.003 4.479 4.480 0.005 0.000 0.262 185 M C 1.352 177.590 176.300 -0.102 0.000 1.090 185 M CA 1.102 56.318 55.300 -0.141 0.000 1.110 185 M CB 0.382 32.828 32.600 -0.256 0.000 1.407 185 M HN 0.346 nan 8.290 nan 0.000 0.470 186 G N 0.236 108.975 108.800 -0.101 0.000 2.157 186 G HA2 -0.259 3.704 3.960 0.005 0.000 0.239 186 G HA3 -0.259 3.704 3.960 0.005 0.000 0.239 186 G C 0.558 175.406 174.900 -0.085 0.000 0.982 186 G CA 0.314 45.369 45.100 -0.074 0.000 0.650 186 G HN 0.415 nan 8.290 nan 0.000 0.527 187 L N 0.677 121.820 121.223 -0.133 0.000 2.056 187 L HA 0.416 4.759 4.340 0.005 0.000 0.207 187 L C 1.747 178.514 176.870 -0.171 0.000 1.078 187 L CA 2.494 57.244 54.840 -0.150 0.000 0.749 187 L CB -0.141 41.790 42.059 -0.215 0.000 0.901 187 L HN 0.948 nan 8.230 nan 0.000 0.433 188 V N -3.578 116.220 119.914 -0.193 0.000 3.177 188 V HA 0.441 4.564 4.120 0.005 0.000 0.319 188 V C 0.872 176.900 176.094 -0.111 0.000 1.125 188 V CA -0.384 61.822 62.300 -0.157 0.000 1.029 188 V CB 1.297 33.014 31.823 -0.177 0.000 1.119 188 V HN 0.242 nan 8.190 nan 0.000 0.452 189 N N 0.415 119.060 118.700 -0.091 0.000 2.216 189 N HA 0.074 4.817 4.740 0.005 0.000 0.183 189 N C 0.279 175.749 175.510 -0.067 0.000 1.017 189 N CA 1.542 54.548 53.050 -0.073 0.000 0.861 189 N CB 0.105 38.554 38.487 -0.064 0.000 0.986 189 N HN 0.905 nan 8.380 nan 0.000 0.428 190 E N -0.917 119.242 120.200 -0.068 0.000 2.381 190 E HA 0.272 4.625 4.350 0.005 0.000 0.286 190 E C -1.844 174.726 176.600 -0.051 0.000 0.960 190 E CA -0.375 55.994 56.400 -0.053 0.000 0.793 190 E CB 1.316 30.990 29.700 -0.042 0.000 1.225 190 E HN -0.089 nan 8.360 nan 0.000 0.420 191 S N 2.630 118.306 115.700 -0.040 0.000 2.454 191 S HA 0.715 5.188 4.470 0.005 0.000 0.306 191 S C -0.839 173.748 174.600 -0.022 0.000 1.100 191 S CA -0.403 57.780 58.200 -0.028 0.000 1.087 191 S CB 1.047 64.236 63.200 -0.019 0.000 1.019 191 S HN 0.533 nan 8.310 nan 0.000 0.480 192 V N 2.619 122.521 119.914 -0.020 0.000 3.040 192 V HA 0.791 4.914 4.120 0.005 0.000 0.312 192 V C -3.008 173.075 176.094 -0.018 0.000 1.115 192 V CA -2.912 59.378 62.300 -0.016 0.000 0.998 192 V CB 1.088 32.903 31.823 -0.013 0.000 1.042 192 V HN 0.612 nan 8.190 nan 0.000 0.433 193 P HA 0.082 nan 4.420 nan 0.000 0.267 193 P C 0.724 178.011 177.300 -0.022 0.000 1.201 193 P CA -0.032 63.056 63.100 -0.020 0.000 0.775 193 P CB 0.470 32.161 31.700 -0.015 0.000 0.854 194 L N 4.169 125.373 121.223 -0.031 0.000 2.013 194 L HA -0.250 4.093 4.340 0.005 0.000 0.212 194 L C 2.160 179.020 176.870 -0.018 0.000 1.073 194 L CA 2.475 57.296 54.840 -0.031 0.000 0.753 194 L CB -1.704 40.329 42.059 -0.044 0.000 0.890 194 L HN 0.458 nan 8.230 nan 0.000 0.432 195 A N -1.580 121.230 122.820 -0.017 0.000 2.093 195 A HA -0.275 4.048 4.320 0.005 0.000 0.222 195 A C 2.079 179.659 177.584 -0.007 0.000 1.162 195 A CA 2.151 54.181 52.037 -0.011 0.000 0.655 195 A CB -0.482 18.512 19.000 -0.011 0.000 0.805 195 A HN 0.747 nan 8.150 nan 0.000 0.461 196 Q N -1.836 117.961 119.800 -0.005 0.000 2.217 196 Q HA 0.258 4.601 4.340 0.005 0.000 0.217 196 Q C 1.521 177.525 176.000 0.007 0.000 0.844 196 Q CA -0.168 55.635 55.803 0.000 0.000 0.957 196 Q CB 0.257 28.994 28.738 -0.002 0.000 1.127 196 Q HN 0.530 nan 8.270 nan 0.000 0.503 197 L N 1.140 122.367 121.223 0.006 0.000 2.017 197 L HA -0.136 4.207 4.340 0.005 0.000 0.208 197 L C 2.276 179.171 176.870 0.041 0.000 1.073 197 L CA 1.942 56.790 54.840 0.014 0.000 0.745 197 L CB -0.249 41.814 42.059 0.006 0.000 0.894 197 L HN 0.069 nan 8.230 nan 0.000 0.432 198 R N -0.761 119.768 120.500 0.049 0.000 2.092 198 R HA -0.210 4.133 4.340 0.005 0.000 0.231 198 R C 2.263 178.615 176.300 0.087 0.000 1.119 198 R CA 1.504 57.656 56.100 0.087 0.000 0.970 198 R CB -0.178 30.147 30.300 0.041 0.000 0.864 198 R HN 0.520 nan 8.270 nan 0.000 0.440 199 E N 0.016 120.245 120.200 0.048 0.000 2.038 199 E HA -0.156 4.197 4.350 0.005 0.000 0.195 199 E C 1.839 178.465 176.600 0.044 0.000 1.000 199 E CA 1.822 58.247 56.400 0.042 0.000 0.803 199 E CB -0.206 29.508 29.700 0.022 0.000 0.750 199 E HN 0.151 nan 8.360 nan 0.000 0.448 200 V N 0.459 120.392 119.914 0.033 0.000 2.392 200 V HA -0.290 3.833 4.120 0.005 0.000 0.249 200 V C 2.300 178.410 176.094 0.028 0.000 1.059 200 V CA 2.257 64.570 62.300 0.022 0.000 1.051 200 V CB -0.789 31.040 31.823 0.009 0.000 0.658 200 V HN 0.431 nan 8.190 nan 0.000 0.455 201 T N -0.068 114.514 114.554 0.047 0.000 2.777 201 T HA -0.085 4.268 4.350 0.005 0.000 0.266 201 T C 1.831 176.565 174.700 0.056 0.000 1.040 201 T CA 1.597 63.726 62.100 0.048 0.000 1.141 201 T CB -0.231 68.688 68.868 0.084 0.000 0.868 201 T HN 0.333 nan 8.240 nan 0.000 0.444 202 I N 0.984 121.617 120.570 0.105 0.000 2.226 202 I HA -0.153 4.020 4.170 0.005 0.000 0.245 202 I C 2.634 178.787 176.117 0.060 0.000 1.100 202 I CA 1.314 62.684 61.300 0.116 0.000 1.374 202 I CB -0.313 37.787 38.000 0.166 0.000 1.057 202 I HN 0.305 nan 8.210 nan 0.000 0.413 203 E N 0.339 120.566 120.200 0.045 0.000 2.070 203 E HA -0.295 4.058 4.350 0.005 0.000 0.197 203 E C 2.105 178.713 176.600 0.015 0.000 1.004 203 E CA 1.451 57.867 56.400 0.026 0.000 0.805 203 E CB -0.264 29.447 29.700 0.019 0.000 0.744 203 E HN 0.287 nan 8.360 nan 0.000 0.451 204 L N 0.987 122.215 121.223 0.009 0.000 2.017 204 L HA -0.133 4.210 4.340 0.005 0.000 0.208 204 L C 2.226 179.092 176.870 -0.007 0.000 1.073 204 L CA 2.120 56.957 54.840 -0.004 0.000 0.745 204 L CB -0.744 41.307 42.059 -0.012 0.000 0.894 204 L HN 0.057 nan 8.230 nan 0.000 0.432 205 A N -0.532 122.283 122.820 -0.007 0.000 1.940 205 A HA -0.229 4.094 4.320 0.005 0.000 0.219 205 A C 2.424 180.007 177.584 -0.002 0.000 1.176 205 A CA 1.829 53.856 52.037 -0.018 0.000 0.631 205 A CB -0.567 18.405 19.000 -0.046 0.000 0.814 205 A HN 0.516 nan 8.150 nan 0.000 0.446 206 R N -0.502 120.006 120.500 0.013 0.000 2.148 206 R HA -0.092 4.251 4.340 0.005 0.000 0.227 206 R C 2.196 178.500 176.300 0.008 0.000 1.103 206 R CA 1.124 57.234 56.100 0.016 0.000 0.983 206 R CB -0.323 29.992 30.300 0.024 0.000 0.874 206 R HN 0.694 nan 8.270 nan 0.000 0.451 207 N N 1.136 119.837 118.700 0.002 0.000 2.135 207 N HA -0.114 4.629 4.740 0.005 0.000 0.186 207 N C 1.809 177.315 175.510 -0.006 0.000 1.027 207 N CA 1.001 54.049 53.050 -0.003 0.000 0.849 207 N CB 0.093 38.575 38.487 -0.007 0.000 1.002 207 N HN 0.150 nan 8.380 nan 0.000 0.425 208 L N 0.804 122.023 121.223 -0.008 0.000 2.081 208 L HA -0.181 4.162 4.340 0.005 0.000 0.212 208 L C 2.251 179.118 176.870 -0.004 0.000 1.080 208 L CA 0.683 55.518 54.840 -0.008 0.000 0.754 208 L CB -0.444 41.610 42.059 -0.009 0.000 0.893 208 L HN 0.223 nan 8.230 nan 0.000 0.433 209 L N -0.119 121.104 121.223 0.001 0.000 2.265 209 L HA -0.168 4.175 4.340 0.005 0.000 0.215 209 L C 2.408 179.280 176.870 0.003 0.000 1.117 209 L CA 1.526 56.369 54.840 0.005 0.000 0.782 209 L CB -1.061 41.005 42.059 0.012 0.000 0.914 209 L HN 0.332 nan 8.230 nan 0.000 0.441 210 E N -0.712 119.489 120.200 0.001 0.000 2.204 210 E HA -0.117 4.236 4.350 0.005 0.000 0.194 210 E C 0.482 177.079 176.600 -0.005 0.000 0.989 210 E CA 0.497 56.897 56.400 -0.001 0.000 0.824 210 E CB 0.260 29.959 29.700 -0.001 0.000 0.756 210 E HN 0.307 nan 8.360 nan 0.000 0.477 211 K N 1.410 121.805 120.400 -0.008 0.000 2.138 211 K HA 0.084 4.407 4.320 0.005 0.000 0.251 211 K C 0.168 176.759 176.600 -0.014 0.000 1.015 211 K CA -0.496 55.783 56.287 -0.013 0.000 0.917 211 K CB 0.194 32.684 32.500 -0.017 0.000 1.021 211 K HN -0.065 nan 8.250 nan 0.000 0.485 212 N N 2.386 121.075 118.700 -0.017 0.000 2.452 212 N HA 0.018 4.761 4.740 0.005 0.000 0.266 212 N C -1.874 173.619 175.510 -0.028 0.000 1.175 212 N CA -1.332 51.706 53.050 -0.019 0.000 0.945 212 N CB 0.841 39.317 38.487 -0.019 0.000 1.063 212 N HN 0.120 nan 8.380 nan 0.000 0.472 213 P HA -0.100 nan 4.420 nan 0.000 0.217 213 P C 1.428 178.691 177.300 -0.061 0.000 1.150 213 P CA 0.660 63.737 63.100 -0.038 0.000 0.832 213 P CB 0.406 32.088 31.700 -0.030 0.000 0.787 214 V N -0.613 119.267 119.914 -0.057 0.000 2.453 214 V HA -0.145 3.978 4.120 0.005 0.000 0.247 214 V C 2.437 178.484 176.094 -0.079 0.000 1.048 214 V CA 1.492 63.750 62.300 -0.070 0.000 1.049 214 V CB -0.916 30.878 31.823 -0.048 0.000 0.672 214 V HN -0.049 nan 8.190 nan 0.000 0.457 215 V N -0.372 119.506 119.914 -0.059 0.000 2.453 215 V HA -0.167 3.956 4.120 0.005 0.000 0.247 215 V C 2.310 178.366 176.094 -0.063 0.000 1.048 215 V CA 1.613 63.881 62.300 -0.054 0.000 1.049 215 V CB -0.484 31.317 31.823 -0.036 0.000 0.672 215 V HN 0.489 nan 8.190 nan 0.000 0.457 216 L N 1.512 122.698 121.223 -0.063 0.000 2.056 216 L HA -0.146 4.197 4.340 0.005 0.000 0.207 216 L C 2.713 179.524 176.870 -0.098 0.000 1.078 216 L CA 2.132 56.936 54.840 -0.060 0.000 0.749 216 L CB -0.745 41.288 42.059 -0.043 0.000 0.901 216 L HN 0.452 nan 8.230 nan 0.000 0.433 217 R N -0.618 119.781 120.500 -0.168 0.000 2.115 217 R HA 0.027 4.370 4.340 0.005 0.000 0.226 217 R C 2.025 178.064 176.300 -0.435 0.000 1.100 217 R CA 1.115 56.991 56.100 -0.374 0.000 0.980 217 R CB -0.919 29.096 30.300 -0.474 0.000 0.875 217 R HN 0.299 nan 8.270 nan 0.000 0.445 218 A N 1.850 124.539 122.820 -0.219 0.000 1.877 218 A HA -0.029 4.294 4.320 0.005 0.000 0.216 218 A C 2.561 180.122 177.584 -0.039 0.000 1.186 218 A CA 1.633 53.601 52.037 -0.115 0.000 0.620 218 A CB -0.811 18.139 19.000 -0.084 0.000 0.822 218 A HN 0.532 nan 8.150 nan 0.000 0.443 219 A N 0.896 123.696 122.820 -0.035 0.000 1.858 219 A HA -0.206 4.117 4.320 0.005 0.000 0.216 219 A C 2.175 179.811 177.584 0.086 0.000 1.190 219 A CA 2.194 54.239 52.037 0.013 0.000 0.617 219 A CB -0.519 18.474 19.000 -0.011 0.000 0.827 219 A HN 0.690 nan 8.150 nan 0.000 0.443 220 K N -0.975 119.473 120.400 0.080 0.000 2.116 220 K HA -0.128 4.195 4.320 0.005 0.000 0.203 220 K C 1.745 178.532 176.600 0.310 0.000 1.052 220 K CA 1.481 57.871 56.287 0.171 0.000 0.952 220 K CB -0.654 31.929 32.500 0.139 0.000 0.729 220 K HN 0.728 nan 8.250 nan 0.000 0.446 221 H N 0.417 119.557 119.070 0.117 0.000 2.326 221 H HA -0.029 4.531 4.556 0.007 0.000 0.301 221 H C 2.359 177.792 175.328 0.176 0.000 1.081 221 H CA 0.727 56.856 56.048 0.134 0.000 1.334 221 H CB 0.038 29.866 29.762 0.111 0.000 1.385 221 H HN 0.505 nan 8.280 nan 0.000 0.504 222 G N 0.444 109.421 108.800 0.296 0.000 2.422 222 G HA2 -0.282 3.681 3.960 0.005 0.000 0.218 222 G HA3 -0.282 3.681 3.960 0.005 0.000 0.218 222 G C 1.535 176.581 174.900 0.243 0.000 1.146 222 G CA 0.478 45.756 45.100 0.298 0.000 0.769 222 G HN 0.360 nan 8.290 nan 0.000 0.547 223 F N 1.449 121.453 119.950 0.091 0.000 2.102 223 F HA 0.008 4.539 4.527 0.007 0.000 0.298 223 F C 2.686 178.507 175.800 0.034 0.000 1.105 223 F CA 1.853 59.877 58.000 0.040 0.000 1.239 223 F CB 0.025 39.037 39.000 0.020 0.000 0.991 223 F HN 0.015 nan 8.300 nan 0.000 0.474 224 K N -0.303 120.133 120.400 0.061 0.000 2.097 224 K HA -0.188 4.135 4.320 0.005 0.000 0.205 224 K C 2.193 178.699 176.600 -0.157 0.000 1.050 224 K CA 1.387 57.646 56.287 -0.047 0.000 0.938 224 K CB -0.213 32.346 32.500 0.100 0.000 0.718 224 K HN 0.141 nan 8.250 nan 0.000 0.442 225 R N 1.285 121.724 120.500 -0.101 0.000 2.119 225 R HA -0.092 4.251 4.340 0.005 0.000 0.222 225 R C 2.452 178.568 176.300 -0.307 0.000 1.088 225 R CA 1.454 57.426 56.100 -0.213 0.000 0.984 225 R CB -0.663 29.472 30.300 -0.274 0.000 0.884 225 R HN 0.438 nan 8.270 nan 0.000 0.447 226 C N 0.352 119.502 119.300 -0.250 0.000 2.422 226 C HA 0.083 4.546 4.460 0.005 0.000 0.279 226 C C 2.185 176.984 174.990 -0.317 0.000 1.305 226 C CA 0.398 59.261 59.018 -0.259 0.000 1.757 226 C CB -0.893 26.732 27.740 -0.191 0.000 1.962 226 C HN 0.456 nan 8.230 nan 0.000 0.499 227 R N 1.344 121.596 120.500 -0.414 0.000 2.185 227 R HA -0.161 4.182 4.340 0.005 0.000 0.247 227 R C 2.031 178.211 176.300 -0.199 0.000 1.159 227 R CA 2.089 57.994 56.100 -0.326 0.000 0.988 227 R CB -0.462 29.633 30.300 -0.342 0.000 0.871 227 R HN 0.744 nan 8.270 nan 0.000 0.458 228 E N -0.329 119.750 120.200 -0.202 0.000 2.442 228 E HA 0.027 4.380 4.350 0.005 0.000 0.195 228 E C -0.257 176.265 176.600 -0.129 0.000 1.030 228 E CA 0.178 56.486 56.400 -0.153 0.000 0.869 228 E CB 0.355 29.957 29.700 -0.164 0.000 0.857 228 E HN -0.021 nan 8.360 nan 0.000 0.505 229 L N 0.753 121.889 121.223 -0.145 0.000 2.333 229 L HA 0.212 4.555 4.340 0.005 0.000 0.269 229 L C 0.616 177.459 176.870 -0.045 0.000 1.010 229 L CA -0.700 54.076 54.840 -0.106 0.000 0.818 229 L CB 1.576 43.539 42.059 -0.159 0.000 1.306 229 L HN -0.058 nan 8.230 nan 0.000 0.430 230 T N -2.502 112.066 114.554 0.022 0.000 2.701 230 T HA 0.027 4.380 4.350 0.005 0.000 0.303 230 T C 1.024 175.820 174.700 0.160 0.000 1.030 230 T CA 0.081 62.258 62.100 0.128 0.000 1.010 230 T CB 0.346 69.286 68.868 0.120 0.000 1.007 230 T HN 0.455 nan 8.240 nan 0.000 0.532 231 W N 0.766 122.062 121.300 -0.006 0.000 2.358 231 W HA 0.095 4.759 4.660 0.007 0.000 0.303 231 W C 2.480 179.011 176.519 0.021 0.000 1.208 231 W CA 1.044 58.392 57.345 0.005 0.000 1.274 231 W CB -0.772 28.692 29.460 0.006 0.000 1.138 231 W HN 0.820 nan 8.180 nan 0.000 0.515 232 E N -0.140 120.209 120.200 0.249 0.000 2.106 232 E HA -0.212 4.141 4.350 0.005 0.000 0.192 232 E C 1.960 178.630 176.600 0.117 0.000 0.984 232 E CA 1.527 58.022 56.400 0.158 0.000 0.806 232 E CB -0.640 29.131 29.700 0.119 0.000 0.750 232 E HN 0.379 nan 8.360 nan 0.000 0.458 233 Q N 0.123 119.979 119.800 0.094 0.000 2.119 233 Q HA -0.056 4.287 4.340 0.005 0.000 0.201 233 Q C 1.681 177.736 176.000 0.092 0.000 0.972 233 Q CA 0.875 56.722 55.803 0.073 0.000 0.847 233 Q CB -0.033 28.723 28.738 0.030 0.000 0.903 233 Q HN 0.224 nan 8.270 nan 0.000 0.433 234 N N 0.618 119.356 118.700 0.063 0.000 2.396 234 N HA -0.136 4.607 4.740 0.005 0.000 0.180 234 N C 1.450 176.995 175.510 0.058 0.000 1.028 234 N CA 0.651 53.739 53.050 0.063 0.000 0.893 234 N CB 0.090 38.526 38.487 -0.085 0.000 0.967 234 N HN 0.357 nan 8.380 nan 0.000 0.440 235 E N 0.865 121.112 120.200 0.078 0.000 2.051 235 E HA -0.210 4.143 4.350 0.005 0.000 0.192 235 E C 1.244 177.958 176.600 0.189 0.000 0.991 235 E CA 1.196 57.664 56.400 0.112 0.000 0.799 235 E CB 0.053 29.853 29.700 0.167 0.000 0.748 235 E HN 0.162 nan 8.360 nan 0.000 0.449 236 D N -0.438 120.063 120.400 0.168 0.000 2.077 236 D HA -0.210 4.433 4.640 0.005 0.000 0.196 236 D C 1.963 178.354 176.300 0.152 0.000 0.986 236 D CA 1.330 55.428 54.000 0.163 0.000 0.829 236 D CB -0.584 40.296 40.800 0.133 0.000 0.983 236 D HN 0.323 nan 8.370 nan 0.000 0.453 237 Y N 0.750 121.072 120.300 0.036 0.000 2.145 237 Y HA -0.129 4.424 4.550 0.005 0.000 0.286 237 Y C 2.254 178.158 175.900 0.006 0.000 1.145 237 Y CA 1.613 59.722 58.100 0.016 0.000 1.148 237 Y CB -0.273 38.179 38.460 -0.012 0.000 0.981 237 Y HN -0.009 nan 8.280 nan 0.000 0.507 238 L N -1.163 119.955 121.223 -0.175 0.000 2.217 238 L HA -0.199 4.144 4.340 0.005 0.000 0.211 238 L C 1.968 178.677 176.870 -0.268 0.000 1.107 238 L CA 1.119 55.778 54.840 -0.302 0.000 0.783 238 L CB -0.547 41.388 42.059 -0.208 0.000 0.919 238 L HN 0.318 nan 8.230 nan 0.000 0.442 239 Y N -0.653 119.578 120.300 -0.116 0.000 2.286 239 Y HA -0.145 4.408 4.550 0.004 0.000 0.293 239 Y C 2.630 178.467 175.900 -0.104 0.000 1.124 239 Y CA 0.581 58.631 58.100 -0.083 0.000 1.178 239 Y CB -0.081 38.355 38.460 -0.040 0.000 1.010 239 Y HN 0.141 nan 8.280 nan 0.000 0.536 240 A N 0.380 123.217 122.820 0.029 0.000 1.902 240 A HA -0.183 4.139 4.320 0.005 0.000 0.217 240 A C 2.143 179.658 177.584 -0.116 0.000 1.181 240 A CA 1.492 53.505 52.037 -0.041 0.000 0.623 240 A CB -0.327 18.646 19.000 -0.046 0.000 0.818 240 A HN 0.166 nan 8.150 nan 0.000 0.443 241 K N -0.114 120.126 120.400 -0.266 0.000 2.057 241 K HA -0.087 4.236 4.320 0.005 0.000 0.207 241 K C 1.969 178.502 176.600 -0.112 0.000 1.049 241 K CA 1.018 57.163 56.287 -0.236 0.000 0.931 241 K CB -0.932 31.356 32.500 -0.354 0.000 0.714 241 K HN 0.498 nan 8.250 nan 0.000 0.440 242 L N 1.874 123.052 121.223 -0.076 0.000 2.017 242 L HA -0.194 4.149 4.340 0.005 0.000 0.208 242 L C 1.166 178.039 176.870 0.006 0.000 1.073 242 L CA 2.122 56.951 54.840 -0.017 0.000 0.745 242 L CB -0.728 41.355 42.059 0.040 0.000 0.894 242 L HN 0.111 nan 8.230 nan 0.000 0.432 243 D N -0.613 119.801 120.400 0.023 0.000 2.224 243 D HA -0.196 4.447 4.640 0.005 0.000 0.205 243 D C 2.113 178.409 176.300 -0.007 0.000 0.965 243 D CA 0.872 54.879 54.000 0.012 0.000 0.852 243 D CB 0.039 40.847 40.800 0.014 0.000 0.947 243 D HN 0.528 nan 8.370 nan 0.000 0.494 244 Q N 0.401 120.189 119.800 -0.020 0.000 2.119 244 Q HA -0.123 4.220 4.340 0.005 0.000 0.201 244 Q C 2.058 178.044 176.000 -0.024 0.000 0.972 244 Q CA 1.291 57.081 55.803 -0.021 0.000 0.847 244 Q CB -0.027 28.694 28.738 -0.029 0.000 0.903 244 Q HN 0.055 nan 8.270 nan 0.000 0.433 245 S N -0.201 115.480 115.700 -0.031 0.000 2.382 245 S HA -0.131 4.342 4.470 0.005 0.000 0.228 245 S C 1.850 176.438 174.600 -0.021 0.000 1.027 245 S CA 1.161 59.342 58.200 -0.033 0.000 0.991 245 S CB -0.062 63.115 63.200 -0.039 0.000 0.823 245 S HN 0.411 nan 8.310 nan 0.000 0.469 246 R N 0.049 120.541 120.500 -0.013 0.000 2.092 246 R HA 0.025 4.368 4.340 0.005 0.000 0.231 246 R C 2.287 178.582 176.300 -0.009 0.000 1.119 246 R CA 1.339 57.434 56.100 -0.008 0.000 0.970 246 R CB -0.526 29.773 30.300 -0.001 0.000 0.864 246 R HN 0.360 nan 8.270 nan 0.000 0.440 247 L N 0.874 122.092 121.223 -0.009 0.000 1.989 247 L HA -0.093 4.250 4.340 0.005 0.000 0.211 247 L C 0.707 177.572 176.870 -0.009 0.000 1.071 247 L CA 1.755 56.590 54.840 -0.008 0.000 0.749 247 L CB -0.214 41.841 42.059 -0.007 0.000 0.890 247 L HN 0.007 nan 8.230 nan 0.000 0.431 248 L N 0.000 121.215 121.223 -0.013 0.000 2.949 248 L HA 0.000 4.343 4.340 0.005 0.000 0.249 248 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 248 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502