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 3pgy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSYITKQDKV IAEAIEREFQ RQNSNIELIA SENFVSEAVM EAQGSVLTNK DATA SEQUENCE YAEGYPGRRX XGGCEFVDVT ESIAIDRAKA LFGAEHVNVQ PHSGPQANMA DATA SEQUENCE VYLVALEMGD TVLGMNLSHX XXXXXXXPVN FSGKFYNFVE YGVDKDTERI DATA SEQUENCE NYDEVRKLAL EHKPKLIVAG ASAYSRTIDF KKFKEIADEV NAKLMVDMAH DATA SEQUENCE IAGLVAAGLH PNPVEYADFV TTTTHKTLRG PRGGMILCKE EYKKDIDKTI DATA SEQUENCE FPGIQGGPLE HVIAAKAVAF GEALENNFKT YQQQVVKNAK VLAEALINEG DATA SEQUENCE FRIVSGGTDN HLVAVDVKGS IGLTGKEAEE TLDSVGITCN KNTIPFDQEK DATA SEQUENCE PFVTSGIRLG TPAATTRGFD EKAFEEVAKI ISLALKNSKD EEKLQQAKER DATA SEQUENCE VAKLTAEYPL YQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 S N 0.295 115.975 115.700 -0.033 0.000 2.351 2 S HA -0.128 4.341 4.470 -0.002 0.000 0.220 2 S C 1.659 176.161 174.600 -0.162 0.000 1.035 2 S CA 1.995 60.111 58.200 -0.140 0.000 1.031 2 S CB -0.072 62.976 63.200 -0.252 0.000 0.928 2 S HN 0.511 nan 8.310 nan 0.000 0.433 3 Y N 0.900 121.184 120.300 -0.027 0.000 2.293 3 Y HA 0.072 4.621 4.550 -0.002 0.000 0.291 3 Y C 2.201 178.088 175.900 -0.022 0.000 1.137 3 Y CA 1.181 59.267 58.100 -0.024 0.000 1.202 3 Y CB -0.240 38.204 38.460 -0.027 0.000 0.990 3 Y HN 0.315 nan 8.280 nan 0.000 0.537 4 I N -0.937 119.701 120.570 0.113 0.000 2.500 4 I HA -0.225 3.944 4.170 -0.002 0.000 0.252 4 I C 1.834 177.967 176.117 0.028 0.000 1.142 4 I CA 1.186 62.522 61.300 0.061 0.000 1.451 4 I CB -0.111 37.914 38.000 0.042 0.000 1.093 4 I HN 0.163 nan 8.210 nan 0.000 0.430 5 T N 0.853 115.412 114.554 0.008 0.000 2.746 5 T HA -0.232 4.117 4.350 -0.002 0.000 0.267 5 T C 1.814 176.509 174.700 -0.008 0.000 1.039 5 T CA 1.745 63.842 62.100 -0.005 0.000 1.142 5 T CB -0.170 68.686 68.868 -0.020 0.000 0.866 5 T HN 0.328 nan 8.240 nan 0.000 0.444 6 K N 0.737 121.126 120.400 -0.018 0.000 2.026 6 K HA -0.181 4.138 4.320 -0.002 0.000 0.208 6 K C 2.503 179.107 176.600 0.007 0.000 1.048 6 K CA 1.429 57.706 56.287 -0.016 0.000 0.929 6 K CB -0.109 32.369 32.500 -0.038 0.000 0.713 6 K HN 0.111 nan 8.250 nan 0.000 0.439 7 Q N 0.708 120.524 119.800 0.027 0.000 2.083 7 Q HA -0.090 4.249 4.340 -0.002 0.000 0.198 7 Q C -0.204 175.807 176.000 0.018 0.000 0.969 7 Q CA 1.704 57.525 55.803 0.030 0.000 0.838 7 Q CB 0.371 29.136 28.738 0.046 0.000 0.900 7 Q HN 0.248 nan 8.270 nan 0.000 0.436 8 D N -0.677 119.733 120.400 0.017 0.000 2.714 8 D HA 0.110 4.749 4.640 -0.002 0.000 0.264 8 D C -0.028 176.278 176.300 0.011 0.000 1.231 8 D CA -0.089 53.918 54.000 0.013 0.000 0.802 8 D CB 0.373 41.181 40.800 0.013 0.000 1.319 8 D HN 0.105 nan 8.370 nan 0.000 0.528 9 K N 0.165 120.570 120.400 0.008 0.000 2.089 9 K HA -0.141 4.178 4.320 -0.002 0.000 0.210 9 K C 1.526 178.132 176.600 0.011 0.000 1.048 9 K CA 1.731 58.023 56.287 0.007 0.000 0.926 9 K CB -0.014 32.489 32.500 0.005 0.000 0.714 9 K HN 0.182 nan 8.250 nan 0.000 0.448 10 V N 0.908 120.828 119.914 0.011 0.000 2.427 10 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 10 V C 2.213 178.316 176.094 0.015 0.000 1.051 10 V CA 1.393 63.700 62.300 0.012 0.000 1.048 10 V CB -0.448 31.381 31.823 0.011 0.000 0.666 10 V HN 0.313 nan 8.190 nan 0.000 0.456 11 I N 0.578 121.157 120.570 0.014 0.000 2.353 11 I HA -0.111 4.058 4.170 -0.002 0.000 0.248 11 I C 2.683 178.811 176.117 0.019 0.000 1.119 11 I CA 1.699 63.009 61.300 0.016 0.000 1.417 11 I CB -1.550 36.458 38.000 0.013 0.000 1.078 11 I HN 0.297 nan 8.210 nan 0.000 0.421 12 A N 1.555 124.385 122.820 0.017 0.000 1.902 12 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 12 A C 2.239 179.838 177.584 0.024 0.000 1.181 12 A CA 1.792 53.839 52.037 0.017 0.000 0.623 12 A CB -0.698 18.309 19.000 0.011 0.000 0.818 12 A HN 0.640 nan 8.150 nan 0.000 0.443 13 E N -0.021 120.194 120.200 0.024 0.000 2.106 13 E HA -0.024 4.325 4.350 -0.002 0.000 0.192 13 E C 1.964 178.588 176.600 0.040 0.000 0.984 13 E CA 1.092 57.510 56.400 0.031 0.000 0.806 13 E CB -0.444 29.271 29.700 0.025 0.000 0.750 13 E HN 0.451 nan 8.360 nan 0.000 0.458 14 A N 1.624 124.465 122.820 0.035 0.000 1.902 14 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 14 A C 2.265 179.881 177.584 0.054 0.000 1.181 14 A CA 1.295 53.356 52.037 0.040 0.000 0.623 14 A CB -0.624 18.395 19.000 0.032 0.000 0.818 14 A HN 0.297 nan 8.150 nan 0.000 0.443 15 I N -0.586 120.014 120.570 0.051 0.000 2.226 15 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 15 I C 2.548 178.725 176.117 0.101 0.000 1.100 15 I CA 1.793 63.130 61.300 0.063 0.000 1.374 15 I CB -0.232 37.791 38.000 0.037 0.000 1.057 15 I HN 0.436 nan 8.210 nan 0.000 0.413 16 E N 1.456 121.712 120.200 0.093 0.000 2.110 16 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 16 E C 2.226 178.926 176.600 0.167 0.000 0.988 16 E CA 1.480 57.966 56.400 0.144 0.000 0.804 16 E CB -0.076 29.683 29.700 0.099 0.000 0.745 16 E HN 0.275 nan 8.360 nan 0.000 0.458 17 R N -0.088 120.475 120.500 0.105 0.000 2.115 17 R HA -0.108 4.231 4.340 -0.002 0.000 0.230 17 R C 2.208 178.556 176.300 0.080 0.000 1.111 17 R CA 1.349 57.495 56.100 0.078 0.000 0.976 17 R CB -0.220 30.111 30.300 0.053 0.000 0.870 17 R HN 0.174 nan 8.270 nan 0.000 0.445 18 E N 0.843 121.105 120.200 0.104 0.000 2.077 18 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 18 E C 1.540 178.235 176.600 0.159 0.000 0.989 18 E CA 1.165 57.634 56.400 0.115 0.000 0.800 18 E CB -0.342 29.426 29.700 0.114 0.000 0.746 18 E HN 0.225 nan 8.360 nan 0.000 0.452 19 F N 1.232 121.223 119.950 0.068 0.000 2.095 19 F HA -0.216 4.310 4.527 -0.002 0.000 0.298 19 F C 1.993 177.842 175.800 0.082 0.000 1.104 19 F CA 1.836 59.887 58.000 0.084 0.000 1.232 19 F CB -0.393 38.637 39.000 0.051 0.000 0.987 19 F HN 0.063 nan 8.300 nan 0.000 0.475 20 Q N 0.327 120.020 119.800 -0.177 0.000 2.167 20 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 20 Q C 2.459 178.353 176.000 -0.177 0.000 0.970 20 Q CA 1.242 56.877 55.803 -0.279 0.000 0.855 20 Q CB -0.634 28.056 28.738 -0.080 0.000 0.911 20 Q HN 0.505 nan 8.270 nan 0.000 0.438 21 R N 0.768 121.227 120.500 -0.069 0.000 2.073 21 R HA -0.130 4.209 4.340 -0.002 0.000 0.234 21 R C 2.079 178.370 176.300 -0.015 0.000 1.134 21 R CA 1.342 57.429 56.100 -0.022 0.000 0.952 21 R CB 0.097 30.411 30.300 0.024 0.000 0.850 21 R HN 0.329 nan 8.270 nan 0.000 0.433 22 Q N -0.268 119.535 119.800 0.004 0.000 2.124 22 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 22 Q C 1.788 177.765 176.000 -0.040 0.000 0.977 22 Q CA 1.772 57.630 55.803 0.092 0.000 0.850 22 Q CB -0.146 28.746 28.738 0.257 0.000 0.901 22 Q HN 0.329 nan 8.270 nan 0.000 0.429 23 N N -0.037 118.518 118.700 -0.241 0.000 2.171 23 N HA -0.126 4.613 4.740 -0.002 0.000 0.184 23 N C 1.601 177.038 175.510 -0.121 0.000 1.021 23 N CA 1.592 54.480 53.050 -0.270 0.000 0.854 23 N CB 0.038 38.226 38.487 -0.498 0.000 0.994 23 N HN 0.161 nan 8.380 nan 0.000 0.426 24 S N -1.543 114.098 115.700 -0.098 0.000 2.558 24 S HA 0.178 4.647 4.470 -0.002 0.000 0.217 24 S C 0.296 174.894 174.600 -0.003 0.000 0.975 24 S CA -0.425 57.750 58.200 -0.043 0.000 0.912 24 S CB -0.185 62.989 63.200 -0.044 0.000 0.776 24 S HN 0.175 nan 8.310 nan 0.000 0.526 25 N N 1.039 119.744 118.700 0.008 0.000 2.384 25 N HA 0.450 5.189 4.740 -0.002 0.000 0.301 25 N C -1.230 174.307 175.510 0.045 0.000 1.133 25 N CA -0.540 52.528 53.050 0.030 0.000 0.853 25 N CB 1.672 40.178 38.487 0.032 0.000 1.241 25 N HN 0.195 nan 8.380 nan 0.000 0.502 26 I N 1.687 122.283 120.570 0.042 0.000 2.287 26 I HA 0.120 4.289 4.170 -0.002 0.000 0.290 26 I C 0.237 176.357 176.117 0.005 0.000 1.069 26 I CA -0.183 61.125 61.300 0.013 0.000 1.237 26 I CB 0.276 38.295 38.000 0.031 0.000 1.418 26 I HN 0.221 nan 8.210 nan 0.000 0.481 27 E N 7.002 127.216 120.200 0.023 0.000 2.259 27 E HA 0.316 4.665 4.350 -0.002 0.000 0.281 27 E C -0.254 176.343 176.600 -0.004 0.000 1.037 27 E CA -0.209 56.203 56.400 0.019 0.000 0.854 27 E CB 1.377 31.097 29.700 0.033 0.000 1.051 27 E HN 0.563 nan 8.360 nan 0.000 0.409 28 L N 4.432 125.662 121.223 0.013 0.000 3.083 28 L HA 0.273 4.612 4.340 -0.002 0.000 0.286 28 L C -0.551 176.333 176.870 0.023 0.000 1.307 28 L CA -0.397 54.463 54.840 0.034 0.000 0.897 28 L CB 0.382 42.480 42.059 0.064 0.000 1.306 28 L HN 0.479 nan 8.230 nan 0.000 0.569 29 I N 1.668 122.245 120.570 0.012 0.000 2.278 29 I HA 0.235 4.404 4.170 -0.002 0.000 0.296 29 I C 1.506 177.648 176.117 0.042 0.000 1.121 29 I CA 0.316 61.629 61.300 0.021 0.000 1.267 29 I CB -0.256 37.754 38.000 0.017 0.000 1.447 29 I HN 0.490 nan 8.210 nan 0.000 0.509 30 A N 6.268 129.115 122.820 0.045 0.000 5.273 30 A HA -0.331 3.988 4.320 -0.002 0.000 0.350 30 A C 1.623 179.310 177.584 0.173 0.000 1.652 30 A CA 2.229 54.310 52.037 0.074 0.000 0.709 30 A CB -1.584 17.468 19.000 0.087 0.000 1.486 30 A HN 0.599 nan 8.150 nan 0.000 0.411 31 S N 1.256 117.104 115.700 0.247 0.000 2.597 31 S HA 0.221 4.690 4.470 -0.002 0.000 0.224 31 S C 0.347 175.000 174.600 0.087 0.000 0.955 31 S CA 0.215 58.566 58.200 0.252 0.000 0.933 31 S CB -0.076 63.356 63.200 0.387 0.000 0.788 31 S HN 0.555 nan 8.310 nan 0.000 0.488 32 E N 2.569 122.805 120.200 0.059 0.000 2.391 32 E HA 0.338 4.687 4.350 -0.002 0.000 0.255 32 E C 0.121 176.663 176.600 -0.096 0.000 1.187 32 E CA -0.001 56.400 56.400 0.001 0.000 0.941 32 E CB 0.390 30.083 29.700 -0.011 0.000 1.010 32 E HN 0.118 nan 8.360 nan 0.000 0.458 33 N N -0.483 118.119 118.700 -0.164 0.000 2.934 33 N HA 0.333 5.072 4.740 -0.002 0.000 0.253 33 N C -1.704 173.565 175.510 -0.401 0.000 1.466 33 N CA -0.562 52.345 53.050 -0.238 0.000 0.858 33 N CB 0.807 39.296 38.487 0.004 0.000 1.459 33 N HN 0.113 nan 8.380 nan 0.000 0.532 34 F N 1.120 121.116 119.950 0.077 0.000 2.388 34 F HA 0.341 4.867 4.527 -0.002 0.000 0.358 34 F C 0.914 176.788 175.800 0.123 0.000 1.122 34 F CA -0.848 57.209 58.000 0.096 0.000 1.056 34 F CB 0.959 39.924 39.000 -0.058 0.000 1.155 34 F HN 0.113 nan 8.300 nan 0.000 0.461 35 V N 0.739 120.870 119.914 0.361 0.000 3.133 35 V HA 0.605 4.723 4.120 -0.002 0.000 0.305 35 V C 0.382 176.677 176.094 0.335 0.000 1.084 35 V CA -0.804 61.654 62.300 0.264 0.000 1.089 35 V CB 1.086 33.016 31.823 0.178 0.000 1.073 35 V HN 0.819 nan 8.190 nan 0.000 0.477 36 S N 1.456 117.285 115.700 0.215 0.000 2.614 36 S HA 0.272 4.741 4.470 -0.002 0.000 0.265 36 S C 0.815 175.511 174.600 0.161 0.000 1.303 36 S CA -0.148 58.176 58.200 0.208 0.000 1.000 36 S CB 0.985 64.250 63.200 0.110 0.000 0.935 36 S HN 0.830 nan 8.310 nan 0.000 0.551 37 E N 1.362 121.641 120.200 0.132 0.000 2.085 37 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 37 E C 2.388 178.992 176.600 0.007 0.000 0.994 37 E CA 1.561 57.972 56.400 0.019 0.000 0.801 37 E CB -1.012 28.695 29.700 0.011 0.000 0.743 37 E HN 0.832 nan 8.360 nan 0.000 0.453 38 A N 1.135 123.969 122.820 0.024 0.000 1.908 38 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 38 A C 2.645 180.228 177.584 -0.002 0.000 1.181 38 A CA 1.663 53.704 52.037 0.006 0.000 0.627 38 A CB -0.714 18.291 19.000 0.008 0.000 0.818 38 A HN 0.146 nan 8.150 nan 0.000 0.445 39 V N -0.280 119.640 119.914 0.011 0.000 2.307 39 V HA -0.299 3.820 4.120 -0.002 0.000 0.245 39 V C 2.640 178.731 176.094 -0.005 0.000 1.045 39 V CA 2.227 64.526 62.300 -0.001 0.000 1.024 39 V CB -0.646 31.189 31.823 0.021 0.000 0.651 39 V HN 0.583 nan 8.190 nan 0.000 0.449 40 M N -0.705 118.893 119.600 -0.002 0.000 2.159 40 M HA -0.202 4.277 4.480 -0.002 0.000 0.263 40 M C 2.179 178.465 176.300 -0.024 0.000 1.063 40 M CA 1.771 57.059 55.300 -0.020 0.000 1.110 40 M CB -0.495 32.073 32.600 -0.054 0.000 1.374 40 M HN 0.391 nan 8.290 nan 0.000 0.411 41 E N 0.410 120.595 120.200 -0.026 0.000 2.077 41 E HA -0.175 4.173 4.350 -0.002 0.000 0.193 41 E C 2.117 178.708 176.600 -0.015 0.000 0.989 41 E CA 1.285 57.671 56.400 -0.025 0.000 0.800 41 E CB -0.154 29.531 29.700 -0.025 0.000 0.746 41 E HN 0.518 nan 8.360 nan 0.000 0.452 42 A N 1.393 124.206 122.820 -0.013 0.000 1.877 42 A HA -0.250 4.069 4.320 -0.002 0.000 0.216 42 A C 2.075 179.674 177.584 0.026 0.000 1.186 42 A CA 1.369 53.403 52.037 -0.005 0.000 0.620 42 A CB -0.486 18.499 19.000 -0.024 0.000 0.822 42 A HN 0.176 nan 8.150 nan 0.000 0.443 43 Q N -1.017 118.796 119.800 0.022 0.000 2.226 43 Q HA -0.125 4.214 4.340 -0.002 0.000 0.204 43 Q C 1.728 177.796 176.000 0.113 0.000 0.975 43 Q CA 1.148 56.993 55.803 0.070 0.000 0.866 43 Q CB -0.326 28.426 28.738 0.024 0.000 0.915 43 Q HN 0.668 nan 8.270 nan 0.000 0.440 44 G N 0.872 109.693 108.800 0.036 0.000 3.314 44 G HA2 0.044 4.003 3.960 -0.002 0.000 0.238 44 G HA3 0.044 4.003 3.960 -0.002 0.000 0.238 44 G C 0.342 175.225 174.900 -0.027 0.000 1.184 44 G CA 0.091 45.191 45.100 0.001 0.000 0.806 44 G HN 0.266 nan 8.290 nan 0.000 0.536 45 S N -0.771 114.920 115.700 -0.014 0.000 2.681 45 S HA 0.281 4.750 4.470 -0.002 0.000 0.270 45 S C 1.582 176.137 174.600 -0.076 0.000 1.209 45 S CA 0.072 58.250 58.200 -0.037 0.000 0.988 45 S CB 1.461 64.654 63.200 -0.012 0.000 1.006 45 S HN 0.557 nan 8.310 nan 0.000 0.558 46 V N -0.723 119.147 119.914 -0.074 0.000 3.444 46 V HA 0.056 4.175 4.120 -0.002 0.000 0.271 46 V C 1.502 177.550 176.094 -0.077 0.000 1.188 46 V CA 0.834 63.083 62.300 -0.086 0.000 1.168 46 V CB -1.390 30.390 31.823 -0.071 0.000 0.810 46 V HN 0.665 nan 8.190 nan 0.000 0.500 47 L N 0.871 122.066 121.223 -0.047 0.000 2.456 47 L HA -0.037 4.302 4.340 -0.002 0.000 0.224 47 L C 2.696 179.527 176.870 -0.065 0.000 1.148 47 L CA 2.130 56.966 54.840 -0.007 0.000 0.825 47 L CB -1.623 40.473 42.059 0.062 0.000 0.937 47 L HN 0.515 nan 8.230 nan 0.000 0.450 48 T N -0.619 113.745 114.554 -0.316 0.000 2.881 48 T HA -0.148 4.201 4.350 -0.002 0.000 0.270 48 T C 1.728 176.291 174.700 -0.229 0.000 1.068 48 T CA 1.328 63.055 62.100 -0.622 0.000 1.131 48 T CB -0.209 68.136 68.868 -0.871 0.000 0.871 48 T HN 0.369 nan 8.240 nan 0.000 0.479 49 N N 0.789 119.407 118.700 -0.136 0.000 2.459 49 N HA 0.018 4.757 4.740 -0.002 0.000 0.181 49 N C 0.642 176.149 175.510 -0.005 0.000 1.046 49 N CA 0.483 53.494 53.050 -0.065 0.000 0.904 49 N CB -0.099 38.355 38.487 -0.055 0.000 0.964 49 N HN 0.315 nan 8.380 nan 0.000 0.444 50 K N 0.792 121.197 120.400 0.009 0.000 2.234 50 K HA 0.066 4.385 4.320 -0.002 0.000 0.282 50 K C -1.201 175.449 176.600 0.083 0.000 1.039 50 K CA -0.440 55.877 56.287 0.049 0.000 0.928 50 K CB 0.058 32.580 32.500 0.036 0.000 1.039 50 K HN -0.020 nan 8.250 nan 0.000 0.470 51 Y N 2.982 123.263 120.300 -0.032 0.000 2.367 51 Y HA 0.497 5.046 4.550 -0.001 0.000 0.342 51 Y C -0.422 175.436 175.900 -0.071 0.000 0.979 51 Y CA -0.361 57.712 58.100 -0.046 0.000 1.161 51 Y CB 0.980 39.416 38.460 -0.039 0.000 1.155 51 Y HN 0.619 nan 8.280 nan 0.000 0.503 52 A N 5.562 128.051 122.820 -0.552 0.000 2.992 52 A HA 0.252 4.571 4.320 -0.002 0.000 0.263 52 A C -0.322 176.874 177.584 -0.647 0.000 0.928 52 A CA -0.570 51.197 52.037 -0.450 0.000 1.061 52 A CB -0.323 18.530 19.000 -0.246 0.000 1.173 52 A HN 0.820 nan 8.150 nan 0.000 0.482 53 E N 0.480 120.095 120.200 -0.974 0.000 2.529 53 E HA 0.329 4.678 4.350 -0.002 0.000 0.259 53 E C 0.963 177.025 176.600 -0.897 0.000 0.966 53 E CA 1.531 57.281 56.400 -1.083 0.000 0.937 53 E CB 0.468 29.605 29.700 -0.938 0.000 0.923 53 E HN 1.092 nan 8.360 nan 0.000 0.468 54 G N 1.917 109.970 108.800 -1.246 0.000 2.526 54 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.250 54 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.250 54 G C -1.518 172.956 174.900 -0.710 0.000 1.289 54 G CA -0.802 43.901 45.100 -0.662 0.000 0.947 54 G HN 0.404 nan 8.290 nan 0.000 0.517 55 Y N 0.024 120.288 120.300 -0.059 0.000 2.562 55 Y HA 0.629 5.179 4.550 -0.001 0.000 0.343 55 Y C -1.906 173.979 175.900 -0.025 0.000 1.025 55 Y CA -1.997 56.089 58.100 -0.024 0.000 1.082 55 Y CB 1.863 40.349 38.460 0.043 0.000 1.264 55 Y HN 0.417 nan 8.280 nan 0.000 0.478 56 P HA 0.108 nan 4.420 nan 0.000 0.265 56 P C 0.624 177.963 177.300 0.065 0.000 1.193 56 P CA 1.772 64.910 63.100 0.064 0.000 0.765 56 P CB 0.518 32.256 31.700 0.063 0.000 0.823 57 G N 2.967 111.782 108.800 0.026 0.000 2.234 57 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.260 57 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.260 57 G C 0.142 175.062 174.900 0.034 0.000 0.987 57 G CA 0.306 45.421 45.100 0.025 0.000 0.625 57 G HN 0.712 nan 8.290 nan 0.000 0.532 58 R N -0.688 119.842 120.500 0.050 0.000 2.797 58 R HA 0.488 4.827 4.340 -0.002 0.000 0.230 58 R C 0.206 176.533 176.300 0.044 0.000 1.591 58 R CA -0.978 55.157 56.100 0.059 0.000 1.501 58 R CB 0.611 30.967 30.300 0.093 0.000 1.524 58 R HN 0.163 nan 8.270 nan 0.000 0.711 63 G N -0.662 108.130 108.800 -0.015 0.000 2.153 63 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.252 63 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.252 63 G C 0.914 175.797 174.900 -0.029 0.000 0.994 63 G CA 0.800 45.894 45.100 -0.009 0.000 0.698 63 G HN 0.997 nan 8.290 nan 0.000 0.521 64 C N 0.785 120.045 119.300 -0.068 0.000 2.754 64 C HA 0.285 4.744 4.460 -0.002 0.000 0.276 64 C C 2.270 177.173 174.990 -0.144 0.000 1.264 64 C CA 0.499 59.471 59.018 -0.077 0.000 1.700 64 C CB -0.896 26.798 27.740 -0.077 0.000 1.885 64 C HN 0.757 nan 8.230 nan 0.000 0.607 65 E N 1.376 121.406 120.200 -0.283 0.000 2.086 65 E HA -0.272 4.077 4.350 -0.002 0.000 0.205 65 E C 1.114 177.396 176.600 -0.531 0.000 1.027 65 E CA 1.757 57.835 56.400 -0.537 0.000 0.830 65 E CB -0.324 28.794 29.700 -0.970 0.000 0.751 65 E HN 0.639 nan 8.360 nan 0.000 0.456 66 F N 0.322 120.268 119.950 -0.007 0.000 2.446 66 F HA 0.005 4.530 4.527 -0.002 0.000 0.292 66 F C 2.442 178.236 175.800 -0.010 0.000 1.096 66 F CA 0.657 58.652 58.000 -0.008 0.000 1.438 66 F CB -0.642 38.353 39.000 -0.008 0.000 1.107 66 F HN -0.054 nan 8.300 nan 0.000 0.546 67 V N -2.174 117.810 119.914 0.116 0.000 2.759 67 V HA -0.153 3.966 4.120 -0.002 0.000 0.256 67 V C 1.654 177.757 176.094 0.015 0.000 1.080 67 V CA 1.808 64.139 62.300 0.052 0.000 1.101 67 V CB -0.697 31.139 31.823 0.022 0.000 0.698 67 V HN 0.078 nan 8.190 nan 0.000 0.477 68 D N 1.008 121.399 120.400 -0.014 0.000 2.144 68 D HA -0.113 4.526 4.640 -0.002 0.000 0.199 68 D C 2.213 178.519 176.300 0.010 0.000 0.984 68 D CA 1.639 55.629 54.000 -0.017 0.000 0.834 68 D CB -0.292 40.478 40.800 -0.050 0.000 0.955 68 D HN 0.458 nan 8.370 nan 0.000 0.465 69 V N 1.029 120.962 119.914 0.030 0.000 2.270 69 V HA -0.231 3.888 4.120 -0.002 0.000 0.245 69 V C 2.725 178.848 176.094 0.049 0.000 1.043 69 V CA 2.250 64.583 62.300 0.055 0.000 1.014 69 V CB -1.059 30.830 31.823 0.109 0.000 0.645 69 V HN 0.376 nan 8.190 nan 0.000 0.447 70 T N -1.526 113.060 114.554 0.052 0.000 2.746 70 T HA -0.260 4.088 4.350 -0.002 0.000 0.267 70 T C 1.756 176.466 174.700 0.016 0.000 1.039 70 T CA 1.788 63.905 62.100 0.029 0.000 1.142 70 T CB -0.371 68.511 68.868 0.024 0.000 0.866 70 T HN 0.573 nan 8.240 nan 0.000 0.444 71 E N 1.053 121.265 120.200 0.019 0.000 2.077 71 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 71 E C 2.356 178.982 176.600 0.043 0.000 0.989 71 E CA 1.282 57.696 56.400 0.025 0.000 0.800 71 E CB -0.225 29.488 29.700 0.022 0.000 0.746 71 E HN 0.538 nan 8.360 nan 0.000 0.452 72 S N 0.301 116.026 115.700 0.040 0.000 2.383 72 S HA -0.092 4.377 4.470 -0.002 0.000 0.227 72 S C 1.904 176.532 174.600 0.048 0.000 1.026 72 S CA 0.852 59.079 58.200 0.044 0.000 0.981 72 S CB -0.135 63.086 63.200 0.035 0.000 0.818 72 S HN 0.300 nan 8.310 nan 0.000 0.472 73 I N 1.560 122.157 120.570 0.045 0.000 2.353 73 I HA -0.161 4.008 4.170 -0.002 0.000 0.248 73 I C 2.711 178.876 176.117 0.081 0.000 1.119 73 I CA 0.836 62.166 61.300 0.050 0.000 1.417 73 I CB -0.560 37.462 38.000 0.035 0.000 1.078 73 I HN 0.252 nan 8.210 nan 0.000 0.421 74 A N 1.492 124.355 122.820 0.071 0.000 1.884 74 A HA -0.249 4.070 4.320 -0.002 0.000 0.219 74 A C 2.274 180.015 177.584 0.262 0.000 1.197 74 A CA 1.889 54.011 52.037 0.142 0.000 0.637 74 A CB -0.958 18.062 19.000 0.033 0.000 0.827 74 A HN 0.385 nan 8.150 nan 0.000 0.450 75 I N -0.291 120.366 120.570 0.144 0.000 2.179 75 I HA -0.254 3.915 4.170 -0.002 0.000 0.242 75 I C 2.032 178.191 176.117 0.069 0.000 1.088 75 I CA 1.590 62.947 61.300 0.095 0.000 1.357 75 I CB -0.533 37.488 38.000 0.035 0.000 1.051 75 I HN 0.264 nan 8.210 nan 0.000 0.409 76 D N 0.798 121.235 120.400 0.062 0.000 2.116 76 D HA -0.183 4.456 4.640 -0.002 0.000 0.193 76 D C 2.354 178.675 176.300 0.035 0.000 0.998 76 D CA 1.375 55.399 54.000 0.039 0.000 0.836 76 D CB -0.285 40.538 40.800 0.037 0.000 0.951 76 D HN 0.295 nan 8.370 nan 0.000 0.449 77 R N 0.457 121.007 120.500 0.084 0.000 2.092 77 R HA 0.031 4.370 4.340 -0.002 0.000 0.231 77 R C 2.289 178.559 176.300 -0.051 0.000 1.119 77 R CA 1.046 57.184 56.100 0.063 0.000 0.970 77 R CB -0.197 30.212 30.300 0.182 0.000 0.864 77 R HN 0.101 nan 8.270 nan 0.000 0.440 78 A N 1.593 124.394 122.820 -0.031 0.000 1.902 78 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 78 A C 1.865 179.414 177.584 -0.059 0.000 1.181 78 A CA 1.352 53.278 52.037 -0.185 0.000 0.623 78 A CB -0.223 18.723 19.000 -0.089 0.000 0.818 78 A HN 0.195 nan 8.150 nan 0.000 0.443 79 K N -0.277 120.108 120.400 -0.026 0.000 2.057 79 K HA -0.055 4.264 4.320 -0.002 0.000 0.207 79 K C 2.296 178.865 176.600 -0.051 0.000 1.049 79 K CA 1.102 57.380 56.287 -0.015 0.000 0.931 79 K CB -0.325 32.170 32.500 -0.008 0.000 0.714 79 K HN 0.440 nan 8.250 nan 0.000 0.440 80 A N 1.371 124.144 122.820 -0.079 0.000 1.902 80 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 80 A C 2.118 179.592 177.584 -0.183 0.000 1.181 80 A CA 1.247 53.225 52.037 -0.099 0.000 0.623 80 A CB -0.568 18.384 19.000 -0.080 0.000 0.818 80 A HN 0.148 nan 8.150 nan 0.000 0.443 81 L N -2.694 118.327 121.223 -0.337 0.000 2.056 81 L HA -0.076 4.263 4.340 -0.002 0.000 0.207 81 L C 1.905 178.380 176.870 -0.659 0.000 1.078 81 L CA 1.244 55.691 54.840 -0.655 0.000 0.749 81 L CB -0.226 41.106 42.059 -1.212 0.000 0.901 81 L HN 0.433 nan 8.230 nan 0.000 0.433 82 F N -1.615 118.273 119.950 -0.104 0.000 2.789 82 F HA 0.347 4.873 4.527 -0.002 0.000 0.320 82 F C 1.604 177.364 175.800 -0.065 0.000 1.079 82 F CA 0.240 58.190 58.000 -0.084 0.000 1.205 82 F CB 0.097 39.027 39.000 -0.118 0.000 1.046 82 F HN 0.029 nan 8.300 nan 0.000 0.586 83 G N 1.236 110.081 108.800 0.075 0.000 2.147 83 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.244 83 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.244 83 G C 0.356 175.274 174.900 0.029 0.000 1.005 83 G CA 0.010 45.129 45.100 0.031 0.000 0.713 83 G HN 0.643 nan 8.290 nan 0.000 0.515 84 A N -0.522 122.324 122.820 0.043 0.000 2.351 84 A HA 0.691 5.010 4.320 -0.002 0.000 0.257 84 A C 1.163 178.755 177.584 0.014 0.000 1.087 84 A CA 0.776 52.825 52.037 0.019 0.000 0.798 84 A CB 0.399 19.405 19.000 0.011 0.000 1.033 84 A HN 0.465 nan 8.150 nan 0.000 0.488 85 E N -0.512 119.701 120.200 0.021 0.000 2.112 85 E HA -0.056 4.293 4.350 -0.002 0.000 0.190 85 E C -0.047 176.603 176.600 0.084 0.000 0.979 85 E CA 1.157 57.578 56.400 0.035 0.000 0.814 85 E CB 0.050 29.763 29.700 0.021 0.000 0.762 85 E HN 0.774 nan 8.360 nan 0.000 0.460 86 H N -0.593 118.473 119.070 -0.008 0.000 2.771 86 H HA 0.391 4.946 4.556 -0.002 0.000 0.361 86 H C -1.632 173.702 175.328 0.010 0.000 1.108 86 H CA -0.758 55.287 56.048 -0.005 0.000 1.201 86 H CB 1.328 31.084 29.762 -0.010 0.000 1.681 86 H HN -0.221 nan 8.280 nan 0.000 0.534 87 V N 5.004 124.496 119.914 -0.704 0.000 2.656 87 V HA 0.347 4.466 4.120 -0.002 0.000 0.307 87 V C -0.507 175.281 176.094 -0.510 0.000 1.051 87 V CA -0.987 61.060 62.300 -0.422 0.000 0.893 87 V CB 1.756 33.480 31.823 -0.164 0.000 0.999 87 V HN 0.838 nan 8.190 nan 0.000 0.426 88 N N 2.727 121.314 118.700 -0.188 0.000 2.442 88 N HA 0.322 5.061 4.740 -0.002 0.000 0.274 88 N C 0.036 175.581 175.510 0.058 0.000 1.002 88 N CA -0.318 52.721 53.050 -0.017 0.000 0.910 88 N CB 2.282 40.824 38.487 0.092 0.000 1.244 88 N HN 0.546 nan 8.380 nan 0.000 0.492 89 V N 1.319 121.290 119.914 0.094 0.000 3.542 89 V HA 0.221 4.340 4.120 -0.002 0.000 0.296 89 V C 1.228 177.368 176.094 0.077 0.000 1.364 89 V CA 0.337 62.703 62.300 0.110 0.000 1.118 89 V CB -0.072 31.829 31.823 0.130 0.000 0.972 89 V HN 0.547 nan 8.190 nan 0.000 0.430 90 Q N 0.667 120.517 119.800 0.083 0.000 2.389 90 Q HA 0.161 4.500 4.340 -0.002 0.000 0.204 90 Q C -1.586 174.380 176.000 -0.057 0.000 0.944 90 Q CA -0.375 55.437 55.803 0.015 0.000 0.908 90 Q CB -0.836 27.905 28.738 0.004 0.000 1.002 90 Q HN 0.556 nan 8.270 nan 0.000 0.493 91 P HA -0.078 nan 4.420 nan 0.000 0.267 91 P C -0.057 177.233 177.300 -0.015 0.000 1.205 91 P CA 0.439 63.493 63.100 -0.077 0.000 0.765 91 P CB 0.506 32.203 31.700 -0.004 0.000 0.828 92 H N 0.403 119.477 119.070 0.007 0.000 2.489 92 H HA 0.003 4.558 4.556 -0.002 0.000 0.293 92 H C 1.007 176.336 175.328 0.003 0.000 1.066 92 H CA 1.132 57.175 56.048 -0.009 0.000 1.305 92 H CB -0.010 29.744 29.762 -0.012 0.000 1.386 92 H HN 0.475 nan 8.280 nan 0.000 0.551 93 S N -2.669 113.110 115.700 0.133 0.000 2.643 93 S HA 0.442 4.911 4.470 -0.002 0.000 0.270 93 S C 1.386 176.038 174.600 0.087 0.000 1.166 93 S CA -0.398 57.869 58.200 0.111 0.000 0.815 93 S CB 1.255 64.513 63.200 0.097 0.000 1.139 93 S HN 0.115 nan 8.310 nan 0.000 0.472 94 G N 0.839 109.698 108.800 0.098 0.000 2.446 94 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.217 94 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.217 94 G C -1.087 173.844 174.900 0.052 0.000 1.168 94 G CA 1.290 46.425 45.100 0.058 0.000 0.771 94 G HN 0.614 nan 8.290 nan 0.000 0.551 95 P HA -0.073 nan 4.420 nan 0.000 0.216 95 P C 1.805 179.077 177.300 -0.047 0.000 1.150 95 P CA 1.187 64.324 63.100 0.062 0.000 0.837 95 P CB 0.057 31.808 31.700 0.085 0.000 0.786 96 Q N -0.691 119.087 119.800 -0.037 0.000 2.079 96 Q HA -0.070 4.269 4.340 -0.002 0.000 0.200 96 Q C 2.241 178.200 176.000 -0.069 0.000 0.974 96 Q CA 1.881 57.636 55.803 -0.079 0.000 0.840 96 Q CB -1.403 27.308 28.738 -0.045 0.000 0.898 96 Q HN 0.128 nan 8.270 nan 0.000 0.430 97 A N 0.853 123.661 122.820 -0.020 0.000 1.883 97 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 97 A C 1.805 179.390 177.584 0.002 0.000 1.186 97 A CA 1.820 53.856 52.037 -0.001 0.000 0.624 97 A CB -0.697 18.312 19.000 0.016 0.000 0.822 97 A HN 0.356 nan 8.150 nan 0.000 0.444 98 N N -0.586 118.128 118.700 0.024 0.000 2.104 98 N HA -0.171 4.568 4.740 -0.002 0.000 0.190 98 N C 1.713 177.263 175.510 0.066 0.000 1.024 98 N CA 1.759 54.864 53.050 0.092 0.000 0.853 98 N CB -0.526 38.057 38.487 0.160 0.000 1.008 98 N HN 0.674 nan 8.380 nan 0.000 0.424 99 M N 0.505 119.994 119.600 -0.186 0.000 2.117 99 M HA -0.083 4.396 4.480 -0.002 0.000 0.262 99 M C 1.866 178.102 176.300 -0.107 0.000 1.065 99 M CA 1.517 56.568 55.300 -0.416 0.000 1.114 99 M CB -0.006 32.153 32.600 -0.735 0.000 1.361 99 M HN 0.164 nan 8.290 nan 0.000 0.408 100 A N -0.374 122.395 122.820 -0.085 0.000 1.902 100 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 100 A C 2.035 179.583 177.584 -0.060 0.000 1.181 100 A CA 1.820 53.830 52.037 -0.045 0.000 0.623 100 A CB -1.090 17.898 19.000 -0.020 0.000 0.818 100 A HN 0.425 nan 8.150 nan 0.000 0.443 101 V N -1.499 118.362 119.914 -0.088 0.000 2.295 101 V HA -0.299 3.820 4.120 -0.002 0.000 0.246 101 V C 2.326 178.240 176.094 -0.299 0.000 1.049 101 V CA 2.001 64.107 62.300 -0.324 0.000 1.024 101 V CB -1.065 30.535 31.823 -0.372 0.000 0.648 101 V HN 0.691 nan 8.190 nan 0.000 0.447 102 Y N -0.289 119.871 120.300 -0.233 0.000 2.165 102 Y HA -0.217 4.332 4.550 -0.002 0.000 0.286 102 Y C 2.382 178.200 175.900 -0.137 0.000 1.155 102 Y CA 1.381 59.349 58.100 -0.219 0.000 1.164 102 Y CB -0.208 38.236 38.460 -0.026 0.000 0.978 102 Y HN 0.158 nan 8.280 nan 0.000 0.513 103 L N -1.137 120.165 121.223 0.132 0.000 2.191 103 L HA -0.212 4.127 4.340 -0.002 0.000 0.212 103 L C 2.045 178.930 176.870 0.026 0.000 1.103 103 L CA 0.648 55.551 54.840 0.105 0.000 0.769 103 L CB -0.485 41.608 42.059 0.057 0.000 0.908 103 L HN 0.141 nan 8.230 nan 0.000 0.438 104 V N -0.529 119.351 119.914 -0.056 0.000 2.446 104 V HA -0.094 4.025 4.120 -0.002 0.000 0.244 104 V C 2.532 178.585 176.094 -0.069 0.000 1.039 104 V CA 1.559 63.830 62.300 -0.047 0.000 1.045 104 V CB -0.413 31.385 31.823 -0.042 0.000 0.681 104 V HN 0.423 nan 8.190 nan 0.000 0.459 105 A N -0.808 121.870 122.820 -0.237 0.000 2.067 105 A HA 0.279 4.598 4.320 -0.002 0.000 0.217 105 A C 0.988 178.498 177.584 -0.124 0.000 1.156 105 A CA 0.741 52.652 52.037 -0.210 0.000 0.683 105 A CB -0.112 18.625 19.000 -0.438 0.000 0.808 105 A HN 0.459 nan 8.150 nan 0.000 0.455 106 L N -0.466 120.690 121.223 -0.113 0.000 2.333 106 L HA 0.460 4.799 4.340 -0.002 0.000 0.263 106 L C -0.690 176.252 176.870 0.120 0.000 1.014 106 L CA -1.054 53.762 54.840 -0.040 0.000 0.820 106 L CB 1.657 43.588 42.059 -0.213 0.000 1.352 106 L HN 0.011 nan 8.230 nan 0.000 0.421 107 E N 1.475 121.771 120.200 0.160 0.000 2.248 107 E HA 0.386 4.735 4.350 -0.002 0.000 0.272 107 E C -0.435 176.356 176.600 0.317 0.000 1.008 107 E CA -0.760 55.756 56.400 0.193 0.000 0.856 107 E CB 1.461 31.232 29.700 0.118 0.000 1.120 107 E HN 0.391 nan 8.360 nan 0.000 0.397 108 M N 0.608 120.341 119.600 0.222 0.000 2.248 108 M HA 0.002 4.481 4.480 -0.002 0.000 0.343 108 M C 1.267 177.645 176.300 0.130 0.000 1.243 108 M CA 1.285 56.640 55.300 0.091 0.000 1.025 108 M CB -0.307 32.297 32.600 0.006 0.000 1.759 108 M HN 0.908 nan 8.290 nan 0.000 0.452 109 G N 2.431 111.304 108.800 0.121 0.000 2.253 109 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.251 109 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.251 109 G C -0.029 174.983 174.900 0.186 0.000 0.998 109 G CA 0.085 45.268 45.100 0.137 0.000 0.621 109 G HN 0.631 nan 8.290 nan 0.000 0.524 110 D N 1.156 121.712 120.400 0.261 0.000 2.368 110 D HA 0.476 5.115 4.640 -0.002 0.000 0.240 110 D C 0.739 177.138 176.300 0.165 0.000 1.169 110 D CA 0.733 54.843 54.000 0.184 0.000 0.906 110 D CB 0.598 41.484 40.800 0.144 0.000 1.187 110 D HN 0.112 nan 8.370 nan 0.000 0.435 111 T N 0.667 115.265 114.554 0.073 0.000 2.845 111 T HA 0.456 4.805 4.350 -0.002 0.000 0.288 111 T C -0.160 174.495 174.700 -0.076 0.000 0.980 111 T CA -0.550 61.566 62.100 0.025 0.000 1.071 111 T CB 0.904 69.794 68.868 0.037 0.000 0.941 111 T HN -0.023 nan 8.240 nan 0.000 0.487 112 V N 4.185 124.002 119.914 -0.161 0.000 2.656 112 V HA 0.534 4.653 4.120 -0.002 0.000 0.307 112 V C -0.805 174.994 176.094 -0.491 0.000 1.051 112 V CA -0.963 61.136 62.300 -0.335 0.000 0.893 112 V CB 1.928 33.510 31.823 -0.402 0.000 0.999 112 V HN 0.656 nan 8.190 nan 0.000 0.426 113 L N 4.280 125.271 121.223 -0.387 0.000 2.298 113 L HA 0.961 5.300 4.340 -0.002 0.000 0.284 113 L C 0.154 176.876 176.870 -0.248 0.000 1.013 113 L CA 0.446 55.102 54.840 -0.306 0.000 0.824 113 L CB 0.942 42.970 42.059 -0.052 0.000 1.221 113 L HN 0.786 nan 8.230 nan 0.000 0.418 114 G N 3.475 111.986 108.800 -0.482 0.000 2.725 114 G HA2 0.329 4.288 3.960 -0.002 0.000 0.288 114 G HA3 0.329 4.288 3.960 -0.002 0.000 0.288 114 G C 0.114 174.614 174.900 -0.668 0.000 1.399 114 G CA -0.339 44.587 45.100 -0.289 0.000 0.859 114 G HN 0.658 nan 8.290 nan 0.000 0.479 115 M N -0.375 118.771 119.600 -0.757 0.000 2.077 115 M HA 0.089 4.568 4.480 -0.002 0.000 0.261 115 M C 0.002 175.998 176.300 -0.507 0.000 1.070 115 M CA 1.330 55.957 55.300 -1.121 0.000 1.125 115 M CB -0.020 32.253 32.600 -0.544 0.000 1.339 115 M HN 0.473 nan 8.290 nan 0.000 0.409 116 N N 0.376 118.956 118.700 -0.201 0.000 2.331 116 N HA 0.248 4.987 4.740 -0.002 0.000 0.280 116 N C -1.966 173.420 175.510 -0.207 0.000 1.155 116 N CA -0.621 52.337 53.050 -0.154 0.000 0.822 116 N CB 1.822 40.195 38.487 -0.190 0.000 1.619 116 N HN 0.058 nan 8.380 nan 0.000 0.476 117 L N 1.596 122.599 121.223 -0.367 0.000 2.313 117 L HA 0.242 4.581 4.340 -0.002 0.000 0.282 117 L C 0.629 177.237 176.870 -0.438 0.000 1.092 117 L CA 0.138 54.528 54.840 -0.750 0.000 0.831 117 L CB 0.339 41.969 42.059 -0.715 0.000 1.159 117 L HN 0.568 nan 8.230 nan 0.000 0.442 118 S N 4.819 120.276 115.700 -0.405 0.000 2.673 118 S HA 0.082 4.551 4.470 -0.002 0.000 0.308 118 S C 0.023 174.520 174.600 -0.171 0.000 1.246 118 S CA 0.617 58.654 58.200 -0.272 0.000 1.077 118 S CB -0.769 62.343 63.200 -0.148 0.000 0.814 118 S HN 0.888 nan 8.310 nan 0.000 0.503 129 V N -0.689 119.169 119.914 -0.093 0.000 2.346 129 V HA -0.047 4.072 4.120 -0.002 0.000 0.244 129 V C 1.113 177.173 176.094 -0.057 0.000 1.037 129 V CA 0.988 63.246 62.300 -0.071 0.000 1.029 129 V CB -0.461 31.331 31.823 -0.052 0.000 0.663 129 V HN 0.718 nan 8.190 nan 0.000 0.454 130 N N 1.302 119.955 118.700 -0.078 0.000 2.412 130 N HA -0.090 4.649 4.740 -0.002 0.000 0.258 130 N C 1.152 176.601 175.510 -0.102 0.000 1.236 130 N CA 0.187 53.190 53.050 -0.078 0.000 0.882 130 N CB 0.957 39.343 38.487 -0.169 0.000 1.066 130 N HN 0.373 nan 8.380 nan 0.000 0.465 131 F N 3.063 123.016 119.950 0.005 0.000 2.147 131 F HA -0.238 4.288 4.527 -0.002 0.000 0.301 131 F C 2.269 178.160 175.800 0.151 0.000 1.084 131 F CA 1.603 59.676 58.000 0.122 0.000 1.268 131 F CB -0.982 38.106 39.000 0.145 0.000 1.009 131 F HN 0.510 nan 8.300 nan 0.000 0.486 132 S N 0.142 115.140 115.700 -1.170 0.000 2.402 132 S HA 0.042 4.511 4.470 -0.002 0.000 0.229 132 S C 2.182 176.757 174.600 -0.042 0.000 1.021 132 S CA 0.738 58.497 58.200 -0.734 0.000 0.974 132 S CB -1.300 61.233 63.200 -1.112 0.000 0.800 132 S HN 0.568 nan 8.310 nan 0.000 0.484 133 G N 1.183 109.850 108.800 -0.222 0.000 2.494 133 G HA2 0.019 3.978 3.960 -0.002 0.000 0.216 133 G HA3 0.019 3.978 3.960 -0.002 0.000 0.216 133 G C 1.462 176.302 174.900 -0.101 0.000 1.140 133 G CA 0.589 45.623 45.100 -0.110 0.000 0.801 133 G HN 0.545 nan 8.290 nan 0.000 0.536 134 K N 0.212 120.485 120.400 -0.212 0.000 2.044 134 K HA 0.146 4.464 4.320 -0.002 0.000 0.204 134 K C 1.452 177.669 176.600 -0.637 0.000 1.049 134 K CA 0.897 56.898 56.287 -0.476 0.000 0.945 134 K CB -0.378 31.697 32.500 -0.707 0.000 0.724 134 K HN 0.236 nan 8.250 nan 0.000 0.440 135 F N -0.744 119.119 119.950 -0.146 0.000 2.727 135 F HA 0.287 4.813 4.527 -0.002 0.000 0.302 135 F C -0.323 175.103 175.800 -0.623 0.000 1.097 135 F CA -0.368 57.396 58.000 -0.393 0.000 1.330 135 F CB 0.244 38.944 39.000 -0.500 0.000 1.084 135 F HN -0.139 nan 8.300 nan 0.000 0.578 136 Y N -1.375 119.052 120.300 0.211 0.000 2.605 136 Y HA 0.321 4.870 4.550 -0.002 0.000 0.343 136 Y C -0.054 175.923 175.900 0.128 0.000 1.036 136 Y CA -2.315 55.897 58.100 0.187 0.000 1.065 136 Y CB 0.615 39.229 38.460 0.257 0.000 1.288 136 Y HN -0.312 nan 8.280 nan 0.000 0.481 137 N N 1.568 120.428 118.700 0.266 0.000 2.482 137 N HA 0.112 4.851 4.740 -0.002 0.000 0.242 137 N C -1.633 173.967 175.510 0.150 0.000 1.100 137 N CA -0.071 53.075 53.050 0.160 0.000 0.946 137 N CB -0.259 38.292 38.487 0.106 0.000 1.227 137 N HN 0.545 nan 8.380 nan 0.000 0.508 138 F N 4.209 124.181 119.950 0.036 0.000 2.421 138 F HA 0.390 4.916 4.527 -0.002 0.000 0.358 138 F C -0.414 175.344 175.800 -0.071 0.000 1.115 138 F CA -0.638 57.360 58.000 -0.003 0.000 1.160 138 F CB 0.636 39.632 39.000 -0.007 0.000 1.123 138 F HN 0.078 nan 8.300 nan 0.000 0.508 139 V N 6.105 125.846 119.914 -0.289 0.000 2.398 139 V HA 0.262 4.381 4.120 -0.002 0.000 0.286 139 V C -0.333 175.630 176.094 -0.219 0.000 1.026 139 V CA -0.836 61.321 62.300 -0.239 0.000 0.868 139 V CB 1.551 33.101 31.823 -0.455 0.000 0.982 139 V HN 0.654 nan 8.190 nan 0.000 0.443 140 E N 2.846 123.029 120.200 -0.028 0.000 2.216 140 E HA 0.277 4.626 4.350 -0.002 0.000 0.279 140 E C -0.326 176.251 176.600 -0.038 0.000 0.997 140 E CA -0.339 56.039 56.400 -0.037 0.000 0.817 140 E CB 1.283 30.986 29.700 0.005 0.000 1.096 140 E HN 0.825 nan 8.360 nan 0.000 0.393 141 Y N 1.881 122.168 120.300 -0.022 0.000 2.503 141 Y HA 0.330 4.879 4.550 -0.002 0.000 0.277 141 Y C 1.171 177.050 175.900 -0.035 0.000 1.102 141 Y CA 0.066 58.149 58.100 -0.028 0.000 1.261 141 Y CB -0.120 38.320 38.460 -0.033 0.000 1.096 141 Y HN 0.739 nan 8.280 nan 0.000 0.546 142 G N 1.558 110.285 108.800 -0.123 0.000 2.581 142 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.291 142 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.291 142 G C -0.210 174.711 174.900 0.036 0.000 1.277 142 G CA 1.172 46.215 45.100 -0.095 0.000 0.959 142 G HN 1.101 nan 8.290 nan 0.000 0.554 143 V N -2.709 117.228 119.914 0.038 0.000 3.046 143 V HA 0.768 4.887 4.120 -0.002 0.000 0.316 143 V C 0.258 176.495 176.094 0.237 0.000 1.104 143 V CA -0.182 62.183 62.300 0.108 0.000 1.006 143 V CB 1.943 33.836 31.823 0.116 0.000 1.058 143 V HN 1.031 nan 8.190 nan 0.000 0.440 144 D N 1.603 122.114 120.400 0.185 0.000 2.389 144 D HA 0.105 4.744 4.640 -0.002 0.000 0.247 144 D C 1.136 177.540 176.300 0.174 0.000 1.128 144 D CA 0.056 54.151 54.000 0.159 0.000 0.884 144 D CB 1.788 42.632 40.800 0.074 0.000 1.194 144 D HN 0.871 nan 8.370 nan 0.000 0.441 145 K N 2.971 123.354 120.400 -0.029 0.000 2.209 145 K HA -0.159 4.160 4.320 -0.002 0.000 0.204 145 K C 0.577 177.119 176.600 -0.097 0.000 1.048 145 K CA 1.174 57.291 56.287 -0.282 0.000 0.940 145 K CB 0.248 32.222 32.500 -0.877 0.000 0.729 145 K HN 0.303 nan 8.250 nan 0.000 0.451 146 D N 1.051 121.417 120.400 -0.056 0.000 2.197 146 D HA -0.087 4.552 4.640 -0.002 0.000 0.212 146 D C 2.111 178.420 176.300 0.016 0.000 0.963 146 D CA 2.018 56.002 54.000 -0.027 0.000 0.864 146 D CB -0.142 40.639 40.800 -0.032 0.000 1.009 146 D HN 0.499 nan 8.370 nan 0.000 0.479 147 T N -1.523 113.053 114.554 0.037 0.000 3.054 147 T HA 0.021 4.370 4.350 -0.002 0.000 0.259 147 T C 0.750 175.502 174.700 0.086 0.000 1.092 147 T CA 0.417 62.551 62.100 0.056 0.000 1.121 147 T CB 0.033 68.939 68.868 0.063 0.000 0.912 147 T HN 0.156 nan 8.240 nan 0.000 0.489 148 E N 0.302 120.572 120.200 0.117 0.000 2.791 148 E HA -0.183 4.166 4.350 -0.002 0.000 0.271 148 E C -0.045 176.677 176.600 0.203 0.000 1.044 148 E CA 0.330 56.825 56.400 0.159 0.000 0.814 148 E CB -1.019 28.757 29.700 0.127 0.000 1.400 148 E HN 0.644 nan 8.360 nan 0.000 0.423 149 R N -0.529 120.089 120.500 0.197 0.000 2.836 149 R HA 0.552 4.891 4.340 -0.002 0.000 0.269 149 R C -0.020 176.374 176.300 0.158 0.000 1.010 149 R CA -1.153 55.116 56.100 0.281 0.000 0.930 149 R CB 1.230 31.676 30.300 0.243 0.000 1.218 149 R HN -0.049 nan 8.270 nan 0.000 0.473 150 I N 1.906 122.543 120.570 0.111 0.000 2.919 150 I HA -0.161 4.008 4.170 -0.002 0.000 0.303 150 I C 0.328 176.357 176.117 -0.146 0.000 1.221 150 I CA 0.680 61.902 61.300 -0.129 0.000 1.444 150 I CB 0.014 37.803 38.000 -0.352 0.000 1.331 150 I HN 0.373 nan 8.210 nan 0.000 0.572 151 N N 6.206 124.787 118.700 -0.198 0.000 2.511 151 N HA 0.158 4.897 4.740 -0.002 0.000 0.249 151 N C 0.119 175.464 175.510 -0.274 0.000 0.971 151 N CA -0.345 52.628 53.050 -0.127 0.000 0.938 151 N CB 0.614 39.081 38.487 -0.034 0.000 1.131 151 N HN 0.355 nan 8.380 nan 0.000 0.505 152 Y N 1.400 121.598 120.300 -0.169 0.000 2.352 152 Y HA -0.118 4.431 4.550 -0.002 0.000 0.292 152 Y C 1.926 177.703 175.900 -0.206 0.000 1.136 152 Y CA 1.022 58.958 58.100 -0.274 0.000 1.227 152 Y CB 0.045 38.335 38.460 -0.284 0.000 0.991 152 Y HN 0.576 nan 8.280 nan 0.000 0.545 153 D N 0.219 120.613 120.400 -0.010 0.000 2.097 153 D HA -0.213 4.426 4.640 -0.002 0.000 0.195 153 D C 2.047 178.315 176.300 -0.053 0.000 0.989 153 D CA 1.484 55.467 54.000 -0.029 0.000 0.827 153 D CB 0.030 40.823 40.800 -0.012 0.000 0.966 153 D HN 0.213 nan 8.370 nan 0.000 0.456 154 E N -0.373 119.790 120.200 -0.062 0.000 2.107 154 E HA -0.078 4.271 4.350 -0.002 0.000 0.191 154 E C 2.096 178.651 176.600 -0.076 0.000 0.982 154 E CA 0.721 57.095 56.400 -0.043 0.000 0.809 154 E CB -0.256 29.438 29.700 -0.012 0.000 0.756 154 E HN 0.206 nan 8.360 nan 0.000 0.459 155 V N 1.007 120.802 119.914 -0.199 0.000 2.287 155 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 155 V C 2.627 178.618 176.094 -0.171 0.000 1.053 155 V CA 2.317 64.438 62.300 -0.299 0.000 1.027 155 V CB -0.625 30.802 31.823 -0.659 0.000 0.646 155 V HN 0.300 nan 8.190 nan 0.000 0.447 156 R N 0.325 120.736 120.500 -0.147 0.000 2.081 156 R HA -0.210 4.129 4.340 -0.002 0.000 0.235 156 R C 2.512 178.790 176.300 -0.037 0.000 1.131 156 R CA 1.848 57.899 56.100 -0.082 0.000 0.960 156 R CB -0.340 29.919 30.300 -0.069 0.000 0.856 156 R HN 0.431 nan 8.270 nan 0.000 0.436 157 K N 1.106 121.490 120.400 -0.027 0.000 2.032 157 K HA -0.183 4.136 4.320 -0.002 0.000 0.209 157 K C 2.065 178.682 176.600 0.028 0.000 1.048 157 K CA 1.733 58.019 56.287 -0.003 0.000 0.927 157 K CB -0.383 32.119 32.500 0.002 0.000 0.712 157 K HN 0.297 nan 8.250 nan 0.000 0.441 158 L N 0.648 121.907 121.223 0.061 0.000 2.046 158 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 158 L C 2.778 179.748 176.870 0.167 0.000 1.077 158 L CA 1.358 56.301 54.840 0.172 0.000 0.747 158 L CB -0.551 41.604 42.059 0.161 0.000 0.896 158 L HN 0.248 nan 8.230 nan 0.000 0.432 159 A N 0.028 122.890 122.820 0.070 0.000 1.898 159 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 159 A C 2.246 179.856 177.584 0.042 0.000 1.181 159 A CA 1.342 53.411 52.037 0.053 0.000 0.620 159 A CB -0.654 18.355 19.000 0.014 0.000 0.819 159 A HN 0.351 nan 8.150 nan 0.000 0.442 160 L N -0.825 120.409 121.223 0.018 0.000 2.093 160 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 160 L C 2.658 179.518 176.870 -0.018 0.000 1.085 160 L CA 1.789 56.628 54.840 -0.000 0.000 0.755 160 L CB -0.374 41.679 42.059 -0.011 0.000 0.904 160 L HN 0.631 nan 8.230 nan 0.000 0.435 161 E N -0.651 119.527 120.200 -0.037 0.000 2.051 161 E HA -0.186 4.163 4.350 -0.002 0.000 0.189 161 E C 1.941 178.412 176.600 -0.214 0.000 0.979 161 E CA 0.910 57.219 56.400 -0.151 0.000 0.803 161 E CB 0.109 29.670 29.700 -0.231 0.000 0.761 161 E HN 0.563 nan 8.360 nan 0.000 0.451 162 H N 0.040 119.111 119.070 0.002 0.000 2.563 162 H HA 0.119 4.674 4.556 -0.002 0.000 0.264 162 H C 0.056 175.383 175.328 -0.001 0.000 0.957 162 H CA 0.443 56.492 56.048 0.002 0.000 1.173 162 H CB 0.616 30.378 29.762 -0.001 0.000 1.420 162 H HN -0.005 nan 8.280 nan 0.000 0.551 163 K N 0.921 121.375 120.400 0.090 0.000 3.451 163 K HA -0.111 4.208 4.320 -0.002 0.000 0.273 163 K C -2.599 174.029 176.600 0.047 0.000 0.944 163 K CA 0.037 56.355 56.287 0.052 0.000 0.734 163 K CB -1.607 30.912 32.500 0.032 0.000 1.437 163 K HN 0.470 nan 8.250 nan 0.000 0.454 164 P HA 0.054 nan 4.420 nan 0.000 0.269 164 P C 0.727 178.019 177.300 -0.013 0.000 1.215 164 P CA -0.174 62.924 63.100 -0.005 0.000 0.780 164 P CB 0.744 32.422 31.700 -0.038 0.000 0.898 165 K N 0.538 120.917 120.400 -0.035 0.000 2.314 165 K HA 0.098 4.417 4.320 -0.002 0.000 0.198 165 K C 0.570 177.130 176.600 -0.066 0.000 1.045 165 K CA 0.477 56.743 56.287 -0.034 0.000 0.988 165 K CB -0.163 32.318 32.500 -0.032 0.000 0.783 165 K HN 0.352 nan 8.250 nan 0.000 0.484 166 L N 0.798 121.944 121.223 -0.128 0.000 2.436 166 L HA 0.452 4.791 4.340 -0.002 0.000 0.268 166 L C -1.298 175.486 176.870 -0.143 0.000 0.974 166 L CA -0.553 54.190 54.840 -0.162 0.000 0.826 166 L CB 1.677 43.534 42.059 -0.336 0.000 1.291 166 L HN -0.097 nan 8.230 nan 0.000 0.406 167 I N 5.192 125.728 120.570 -0.057 0.000 2.377 167 I HA 0.511 4.680 4.170 -0.002 0.000 0.293 167 I C -0.737 175.373 176.117 -0.012 0.000 0.987 167 I CA -0.996 60.307 61.300 0.004 0.000 1.185 167 I CB 1.860 39.930 38.000 0.117 0.000 1.341 167 I HN 0.261 nan 8.210 nan 0.000 0.455 168 V N 5.197 125.106 119.914 -0.009 0.000 2.459 168 V HA 0.718 4.837 4.120 -0.002 0.000 0.295 168 V C 0.242 176.312 176.094 -0.040 0.000 1.029 168 V CA -0.482 61.807 62.300 -0.019 0.000 0.874 168 V CB 1.542 33.378 31.823 0.021 0.000 0.985 168 V HN 0.873 nan 8.190 nan 0.000 0.438 169 A N 3.080 125.784 122.820 -0.193 0.000 2.354 169 A HA 1.015 5.334 4.320 -0.002 0.000 0.321 169 A C 0.626 178.185 177.584 -0.043 0.000 1.125 169 A CA 0.147 51.994 52.037 -0.317 0.000 0.799 169 A CB 1.307 19.805 19.000 -0.838 0.000 1.293 169 A HN 2.090 nan 8.150 nan 0.000 0.452 170 G N -0.222 108.603 108.800 0.042 0.000 2.498 170 G HA2 0.286 4.245 3.960 -0.002 0.000 0.251 170 G HA3 0.286 4.245 3.960 -0.002 0.000 0.251 170 G C 0.932 175.883 174.900 0.085 0.000 1.170 170 G CA 2.061 47.232 45.100 0.119 0.000 0.944 170 G HN 2.641 nan 8.290 nan 0.000 0.567 171 A N -2.704 120.180 122.820 0.108 0.000 1.467 171 A HA -0.178 4.141 4.320 -0.002 0.000 0.224 171 A C 1.744 179.429 177.584 0.168 0.000 0.419 171 A CA 2.672 54.771 52.037 0.104 0.000 1.100 171 A CB -2.081 16.953 19.000 0.056 0.000 1.463 171 A HN 2.529 nan 8.150 nan 0.000 0.719 172 S N 0.237 115.986 115.700 0.081 0.000 2.585 172 S HA 0.526 4.995 4.470 -0.002 0.000 0.273 172 S C 0.667 175.235 174.600 -0.053 0.000 1.339 172 S CA 0.207 58.416 58.200 0.015 0.000 1.028 172 S CB 1.393 64.556 63.200 -0.061 0.000 0.906 172 S HN 1.857 nan 8.310 nan 0.000 0.528 173 A N 2.508 125.149 122.820 -0.298 0.000 3.048 173 A HA 0.240 4.559 4.320 -0.002 0.000 0.264 173 A C -0.431 177.036 177.584 -0.196 0.000 1.796 173 A CA -0.099 51.560 52.037 -0.629 0.000 1.445 173 A CB -0.971 17.684 19.000 -0.576 0.000 1.074 173 A HN 0.654 nan 8.150 nan 0.000 0.621 174 Y N 1.760 121.936 120.300 -0.207 0.000 2.308 174 Y HA 0.349 4.898 4.550 -0.002 0.000 0.329 174 Y C 1.251 177.092 175.900 -0.099 0.000 1.111 174 Y CA -0.692 57.346 58.100 -0.102 0.000 1.179 174 Y CB 1.431 39.882 38.460 -0.015 0.000 1.201 174 Y HN 0.421 nan 8.280 nan 0.000 0.483 175 S N 4.859 120.307 115.700 -0.420 0.000 2.605 175 S HA 0.377 4.846 4.470 -0.002 0.000 0.217 175 S C 0.256 174.565 174.600 -0.485 0.000 0.958 175 S CA -0.341 57.614 58.200 -0.408 0.000 0.919 175 S CB -0.095 62.937 63.200 -0.281 0.000 0.780 175 S HN 0.525 nan 8.310 nan 0.000 0.507 176 R N 0.923 120.899 120.500 -0.873 0.000 2.888 176 R HA 0.499 4.838 4.340 -0.002 0.000 0.266 176 R C -0.469 175.711 176.300 -0.199 0.000 1.020 176 R CA -0.568 55.217 56.100 -0.525 0.000 0.963 176 R CB 0.476 30.458 30.300 -0.529 0.000 1.197 176 R HN 0.171 nan 8.270 nan 0.000 0.481 177 T N 1.729 116.266 114.554 -0.029 0.000 2.906 177 T HA 0.233 4.582 4.350 -0.002 0.000 0.320 177 T C 0.706 175.523 174.700 0.196 0.000 1.088 177 T CA 0.266 62.393 62.100 0.045 0.000 1.120 177 T CB 0.224 69.001 68.868 -0.152 0.000 1.000 177 T HN 0.280 nan 8.240 nan 0.000 0.550 178 I N 2.050 122.719 120.570 0.166 0.000 2.436 178 I HA 0.245 4.414 4.170 -0.002 0.000 0.289 178 I C -0.248 175.658 176.117 -0.351 0.000 1.010 178 I CA -0.796 60.553 61.300 0.082 0.000 1.098 178 I CB 1.849 39.897 38.000 0.079 0.000 1.266 178 I HN 0.506 nan 8.210 nan 0.000 0.434 179 D N 6.064 126.430 120.400 -0.056 0.000 2.428 179 D HA 0.212 4.851 4.640 -0.002 0.000 0.221 179 D C 0.480 176.764 176.300 -0.026 0.000 1.123 179 D CA -0.265 53.624 54.000 -0.184 0.000 0.869 179 D CB 0.672 41.296 40.800 -0.293 0.000 1.032 179 D HN 0.249 nan 8.370 nan 0.000 0.506 180 F N 2.453 122.527 119.950 0.207 0.000 2.325 180 F HA 0.040 4.566 4.527 -0.002 0.000 0.299 180 F C 2.451 178.148 175.800 -0.171 0.000 1.090 180 F CA 0.442 58.559 58.000 0.195 0.000 1.392 180 F CB -0.282 38.880 39.000 0.270 0.000 1.053 180 F HN 0.338 nan 8.300 nan 0.000 0.521 181 K N 1.035 121.192 120.400 -0.405 0.000 2.103 181 K HA -0.198 4.120 4.320 -0.002 0.000 0.207 181 K C 1.858 178.224 176.600 -0.391 0.000 1.048 181 K CA 1.500 57.259 56.287 -0.881 0.000 0.930 181 K CB -0.043 32.099 32.500 -0.597 0.000 0.716 181 K HN 0.204 nan 8.250 nan 0.000 0.444 182 K N -0.622 119.613 120.400 -0.274 0.000 2.155 182 K HA -0.063 4.256 4.320 -0.002 0.000 0.203 182 K C 1.935 178.440 176.600 -0.157 0.000 1.052 182 K CA 1.089 57.204 56.287 -0.287 0.000 0.948 182 K CB -0.091 32.042 32.500 -0.611 0.000 0.728 182 K HN 0.053 nan 8.250 nan 0.000 0.448 183 F N 1.805 121.768 119.950 0.022 0.000 2.134 183 F HA -0.189 4.337 4.527 -0.002 0.000 0.299 183 F C 2.434 178.248 175.800 0.022 0.000 1.097 183 F CA 1.252 59.292 58.000 0.067 0.000 1.264 183 F CB -0.195 38.899 39.000 0.157 0.000 1.001 183 F HN -0.112 nan 8.300 nan 0.000 0.479 184 K N 0.968 121.461 120.400 0.154 0.000 2.032 184 K HA -0.196 4.123 4.320 -0.002 0.000 0.209 184 K C 1.788 178.414 176.600 0.043 0.000 1.048 184 K CA 1.771 58.116 56.287 0.096 0.000 0.927 184 K CB -0.478 32.056 32.500 0.057 0.000 0.712 184 K HN 0.284 nan 8.250 nan 0.000 0.441 185 E N -0.051 120.133 120.200 -0.027 0.000 2.070 185 E HA -0.216 4.133 4.350 -0.002 0.000 0.197 185 E C 2.062 178.652 176.600 -0.016 0.000 1.004 185 E CA 1.891 58.272 56.400 -0.032 0.000 0.805 185 E CB -0.253 29.400 29.700 -0.079 0.000 0.744 185 E HN 0.345 nan 8.360 nan 0.000 0.451 186 I N 0.769 121.324 120.570 -0.025 0.000 2.226 186 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 186 I C 2.538 178.666 176.117 0.019 0.000 1.100 186 I CA 0.954 62.241 61.300 -0.022 0.000 1.374 186 I CB -0.331 37.626 38.000 -0.071 0.000 1.057 186 I HN 0.106 nan 8.210 nan 0.000 0.413 187 A N 0.516 123.372 122.820 0.060 0.000 1.902 187 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 187 A C 1.960 179.576 177.584 0.053 0.000 1.181 187 A CA 2.082 54.162 52.037 0.072 0.000 0.623 187 A CB -0.594 18.469 19.000 0.105 0.000 0.818 187 A HN 0.334 nan 8.150 nan 0.000 0.443 188 D N -0.700 119.730 120.400 0.050 0.000 2.144 188 D HA -0.142 4.497 4.640 -0.002 0.000 0.199 188 D C 1.857 178.173 176.300 0.027 0.000 0.984 188 D CA 1.350 55.374 54.000 0.041 0.000 0.834 188 D CB -0.367 40.458 40.800 0.041 0.000 0.955 188 D HN 0.708 nan 8.370 nan 0.000 0.465 189 E N 0.291 120.501 120.200 0.017 0.000 2.118 189 E HA -0.154 4.195 4.350 -0.002 0.000 0.195 189 E C 1.633 178.240 176.600 0.011 0.000 0.992 189 E CA 1.165 57.570 56.400 0.008 0.000 0.804 189 E CB 0.280 29.978 29.700 -0.003 0.000 0.741 189 E HN 0.231 nan 8.360 nan 0.000 0.458 190 V N -1.816 118.109 119.914 0.017 0.000 3.483 190 V HA 0.221 4.340 4.120 -0.002 0.000 0.301 190 V C 0.243 176.351 176.094 0.024 0.000 1.389 190 V CA 0.339 62.650 62.300 0.018 0.000 1.101 190 V CB -0.168 31.666 31.823 0.019 0.000 0.971 190 V HN 0.292 nan 8.190 nan 0.000 0.434 191 N N 0.686 119.403 118.700 0.028 0.000 2.740 191 N HA -0.175 4.564 4.740 -0.002 0.000 0.248 191 N C -0.136 175.397 175.510 0.039 0.000 1.062 191 N CA 0.921 53.991 53.050 0.034 0.000 0.704 191 N CB -1.278 37.227 38.487 0.029 0.000 0.968 191 N HN 1.174 nan 8.380 nan 0.000 0.547 192 A N 0.288 123.132 122.820 0.041 0.000 2.312 192 A HA 0.607 4.926 4.320 -0.002 0.000 0.328 192 A C 0.405 178.024 177.584 0.058 0.000 1.158 192 A CA -0.598 51.462 52.037 0.038 0.000 0.821 192 A CB 0.811 19.828 19.000 0.029 0.000 1.170 192 A HN 0.309 nan 8.150 nan 0.000 0.490 193 K N -0.075 120.361 120.400 0.060 0.000 2.168 193 K HA 0.412 4.731 4.320 -0.002 0.000 0.258 193 K C -0.982 175.667 176.600 0.081 0.000 1.010 193 K CA -0.314 56.027 56.287 0.090 0.000 0.929 193 K CB 0.711 33.294 32.500 0.137 0.000 0.998 193 K HN 0.464 nan 8.250 nan 0.000 0.479 194 L N 2.502 123.787 121.223 0.104 0.000 2.356 194 L HA 0.445 4.783 4.340 -0.002 0.000 0.277 194 L C -0.989 175.956 176.870 0.125 0.000 0.996 194 L CA -0.298 54.602 54.840 0.100 0.000 0.822 194 L CB 1.602 43.735 42.059 0.123 0.000 1.256 194 L HN 0.684 nan 8.230 nan 0.000 0.413 195 M N 5.481 125.125 119.600 0.073 0.000 2.456 195 M HA 0.709 5.188 4.480 -0.002 0.000 0.324 195 M C -1.792 174.500 176.300 -0.013 0.000 1.124 195 M CA -0.643 54.699 55.300 0.071 0.000 0.959 195 M CB 1.850 34.450 32.600 0.001 0.000 1.692 195 M HN 0.424 nan 8.290 nan 0.000 0.444 196 V N 3.529 123.412 119.914 -0.052 0.000 2.487 196 V HA 0.338 4.457 4.120 -0.002 0.000 0.298 196 V C -0.955 175.089 176.094 -0.084 0.000 1.028 196 V CA -0.635 61.593 62.300 -0.120 0.000 0.860 196 V CB 1.793 33.411 31.823 -0.341 0.000 0.991 196 V HN 0.822 nan 8.190 nan 0.000 0.427 197 D N 5.338 125.717 120.400 -0.034 0.000 2.412 197 D HA 0.307 4.946 4.640 -0.002 0.000 0.224 197 D C 0.615 176.897 176.300 -0.030 0.000 1.093 197 D CA -0.529 53.457 54.000 -0.025 0.000 0.850 197 D CB 1.398 42.211 40.800 0.022 0.000 1.046 197 D HN 0.600 nan 8.370 nan 0.000 0.507 198 M N 2.141 121.687 119.600 -0.089 0.000 2.493 198 M HA 0.397 4.876 4.480 -0.002 0.000 0.244 198 M C 1.289 177.537 176.300 -0.086 0.000 1.182 198 M CA -0.391 54.859 55.300 -0.083 0.000 0.981 198 M CB 0.751 33.252 32.600 -0.165 0.000 1.551 198 M HN 0.172 nan 8.290 nan 0.000 0.476 199 A N 1.209 123.955 122.820 -0.124 0.000 1.903 199 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 199 A C 1.968 179.416 177.584 -0.228 0.000 1.191 199 A CA 2.073 53.974 52.037 -0.226 0.000 0.638 199 A CB -1.237 17.559 19.000 -0.341 0.000 0.823 199 A HN 0.741 nan 8.150 nan 0.000 0.451 200 H N -0.499 118.570 119.070 -0.002 0.000 2.428 200 H HA 0.001 4.556 4.556 -0.002 0.000 0.296 200 H C 1.899 177.255 175.328 0.047 0.000 1.062 200 H CA 1.656 57.742 56.048 0.064 0.000 1.350 200 H CB -0.109 29.738 29.762 0.142 0.000 1.403 200 H HN 0.762 nan 8.280 nan 0.000 0.533 201 I N -2.654 117.990 120.570 0.124 0.000 4.025 201 I HA 0.401 4.570 4.170 -0.002 0.000 0.336 201 I C 2.052 178.192 176.117 0.038 0.000 1.390 201 I CA 0.105 61.441 61.300 0.059 0.000 1.099 201 I CB 0.171 38.136 38.000 -0.059 0.000 1.049 201 I HN -0.105 nan 8.210 nan 0.000 0.394 202 A N 2.121 124.960 122.820 0.032 0.000 1.940 202 A HA -0.027 4.292 4.320 -0.002 0.000 0.219 202 A C 2.301 180.057 177.584 0.286 0.000 1.176 202 A CA 1.923 54.020 52.037 0.100 0.000 0.631 202 A CB -1.275 17.736 19.000 0.018 0.000 0.814 202 A HN 0.548 nan 8.150 nan 0.000 0.446 203 G N -0.357 108.584 108.800 0.234 0.000 2.422 203 G HA2 -0.082 3.876 3.960 -0.002 0.000 0.218 203 G HA3 -0.082 3.876 3.960 -0.002 0.000 0.218 203 G C 1.509 176.558 174.900 0.248 0.000 1.140 203 G CA 0.889 46.206 45.100 0.363 0.000 0.775 203 G HN 0.438 nan 8.290 nan 0.000 0.545 204 L N 0.300 121.599 121.223 0.126 0.000 2.056 204 L HA -0.072 4.267 4.340 -0.002 0.000 0.207 204 L C 2.968 179.962 176.870 0.208 0.000 1.078 204 L CA 0.481 55.392 54.840 0.119 0.000 0.749 204 L CB -0.714 41.423 42.059 0.131 0.000 0.901 204 L HN 0.064 nan 8.230 nan 0.000 0.433 205 V N 0.577 120.647 119.914 0.260 0.000 2.282 205 V HA -0.344 3.775 4.120 -0.002 0.000 0.249 205 V C 2.845 179.114 176.094 0.292 0.000 1.057 205 V CA 1.994 64.487 62.300 0.322 0.000 1.032 205 V CB -0.972 31.062 31.823 0.351 0.000 0.645 205 V HN 0.505 nan 8.190 nan 0.000 0.447 206 A N -0.202 122.803 122.820 0.308 0.000 1.940 206 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 206 A C 2.195 179.846 177.584 0.112 0.000 1.176 206 A CA 2.033 54.094 52.037 0.041 0.000 0.631 206 A CB -0.601 18.418 19.000 0.032 0.000 0.814 206 A HN 0.649 nan 8.150 nan 0.000 0.446 207 A N -1.986 120.959 122.820 0.208 0.000 2.251 207 A HA 0.429 4.748 4.320 -0.002 0.000 0.209 207 A C 1.735 179.379 177.584 0.100 0.000 1.187 207 A CA 1.106 53.239 52.037 0.160 0.000 0.823 207 A CB -0.931 18.125 19.000 0.094 0.000 0.846 207 A HN 1.897 nan 8.150 nan 0.000 0.486 208 G N -0.982 107.886 108.800 0.113 0.000 2.148 208 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.254 208 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.254 208 G C 0.603 175.561 174.900 0.097 0.000 0.981 208 G CA 0.549 45.709 45.100 0.101 0.000 0.670 208 G HN 0.540 nan 8.290 nan 0.000 0.528 209 L N -0.185 121.104 121.223 0.109 0.000 2.607 209 L HA 0.359 4.698 4.340 -0.002 0.000 0.228 209 L C 0.916 177.873 176.870 0.144 0.000 1.123 209 L CA -0.121 54.772 54.840 0.088 0.000 0.890 209 L CB 0.190 42.278 42.059 0.048 0.000 1.103 209 L HN 0.388 nan 8.230 nan 0.000 0.468 210 H N 0.387 119.521 119.070 0.107 0.000 2.806 210 H HA 0.374 4.929 4.556 -0.002 0.000 0.367 210 H C -2.682 172.757 175.328 0.185 0.000 1.136 210 H CA -1.849 54.281 56.048 0.137 0.000 1.178 210 H CB 2.744 32.610 29.762 0.174 0.000 1.718 210 H HN -0.237 nan 8.280 nan 0.000 0.540 211 P HA -0.035 nan 4.420 nan 0.000 0.267 211 P C -0.305 177.347 177.300 0.588 0.000 1.200 211 P CA 0.044 63.338 63.100 0.323 0.000 0.772 211 P CB 0.568 32.404 31.700 0.227 0.000 0.855 212 N N 3.119 122.061 118.700 0.404 0.000 2.419 212 N HA 0.139 4.878 4.740 -0.002 0.000 0.264 212 N C -1.639 174.002 175.510 0.219 0.000 1.031 212 N CA -2.420 50.807 53.050 0.296 0.000 0.951 212 N CB 0.539 39.150 38.487 0.206 0.000 1.101 212 N HN 0.193 nan 8.380 nan 0.000 0.488 213 P HA -0.064 nan 4.420 nan 0.000 0.230 213 P C 1.131 178.340 177.300 -0.151 0.000 1.158 213 P CA 0.442 63.289 63.100 -0.421 0.000 0.769 213 P CB 0.499 31.541 31.700 -1.096 0.000 0.807 214 V N 0.956 120.815 119.914 -0.092 0.000 2.594 214 V HA -0.202 3.917 4.120 -0.002 0.000 0.253 214 V C 2.674 178.718 176.094 -0.084 0.000 1.069 214 V CA 1.820 64.078 62.300 -0.069 0.000 1.082 214 V CB -1.323 30.485 31.823 -0.025 0.000 0.680 214 V HN 0.210 nan 8.190 nan 0.000 0.469 215 E N -0.810 119.314 120.200 -0.126 0.000 2.160 215 E HA -0.231 4.118 4.350 -0.002 0.000 0.195 215 E C 1.784 178.078 176.600 -0.510 0.000 0.991 215 E CA 1.757 57.947 56.400 -0.351 0.000 0.810 215 E CB 0.005 29.409 29.700 -0.494 0.000 0.742 215 E HN 0.767 nan 8.360 nan 0.000 0.466 216 Y N -1.235 119.090 120.300 0.040 0.000 2.526 216 Y HA 0.413 4.962 4.550 -0.002 0.000 0.265 216 Y C 0.596 176.512 175.900 0.026 0.000 1.092 216 Y CA 0.095 58.229 58.100 0.057 0.000 1.277 216 Y CB 0.268 38.806 38.460 0.131 0.000 1.228 216 Y HN -0.026 nan 8.280 nan 0.000 0.507 217 A N 0.708 123.594 122.820 0.110 0.000 2.340 217 A HA 0.155 4.474 4.320 -0.002 0.000 0.268 217 A C 0.886 178.452 177.584 -0.029 0.000 1.100 217 A CA -0.122 51.938 52.037 0.038 0.000 0.803 217 A CB 0.211 19.189 19.000 -0.038 0.000 1.043 217 A HN 0.359 nan 8.150 nan 0.000 0.488 218 D N 0.223 120.576 120.400 -0.079 0.000 2.144 218 D HA -0.022 4.617 4.640 -0.002 0.000 0.199 218 D C -0.503 175.403 176.300 -0.656 0.000 0.984 218 D CA 1.772 55.565 54.000 -0.346 0.000 0.834 218 D CB 0.006 40.503 40.800 -0.505 0.000 0.955 218 D HN 0.512 nan 8.370 nan 0.000 0.465 219 F N -0.488 119.408 119.950 -0.090 0.000 2.591 219 F HA 0.363 4.889 4.527 -0.002 0.000 0.309 219 F C -0.443 175.294 175.800 -0.104 0.000 1.098 219 F CA -1.052 56.889 58.000 -0.100 0.000 0.937 219 F CB 2.125 41.037 39.000 -0.147 0.000 1.250 219 F HN -0.438 nan 8.300 nan 0.000 0.447 220 V N 1.426 121.384 119.914 0.074 0.000 2.531 220 V HA 0.682 4.801 4.120 -0.002 0.000 0.301 220 V C -0.369 175.698 176.094 -0.045 0.000 1.034 220 V CA -0.740 61.530 62.300 -0.050 0.000 0.865 220 V CB 2.086 33.811 31.823 -0.164 0.000 0.995 220 V HN 0.893 nan 8.190 nan 0.000 0.424 221 T N 0.468 114.989 114.554 -0.054 0.000 2.950 221 T HA 0.854 5.203 4.350 -0.002 0.000 0.288 221 T C -0.375 174.264 174.700 -0.102 0.000 1.035 221 T CA -0.712 61.359 62.100 -0.049 0.000 1.028 221 T CB 2.180 71.046 68.868 -0.003 0.000 1.109 221 T HN 0.752 nan 8.240 nan 0.000 0.514 222 T N 0.529 115.029 114.554 -0.090 0.000 2.830 222 T HA 0.589 4.938 4.350 -0.002 0.000 0.322 222 T C -0.554 174.109 174.700 -0.061 0.000 1.501 222 T CA -0.386 61.647 62.100 -0.112 0.000 1.036 222 T CB 1.415 70.172 68.868 -0.185 0.000 1.379 222 T HN 1.198 nan 8.240 nan 0.000 0.493 223 T N 0.190 114.681 114.554 -0.104 0.000 2.882 223 T HA 0.395 4.744 4.350 -0.002 0.000 0.287 223 T C 1.522 176.222 174.700 0.000 0.000 1.014 223 T CA 0.256 62.306 62.100 -0.082 0.000 1.049 223 T CB 0.942 69.570 68.868 -0.401 0.000 1.001 223 T HN 0.768 nan 8.240 nan 0.000 0.525 224 T N -2.187 112.460 114.554 0.154 0.000 3.057 224 T HA 0.059 4.408 4.350 -0.002 0.000 0.254 224 T C 1.009 175.848 174.700 0.232 0.000 1.094 224 T CA 0.081 62.324 62.100 0.239 0.000 1.088 224 T CB -0.520 68.499 68.868 0.251 0.000 0.934 224 T HN 0.914 nan 8.240 nan 0.000 0.497 225 H N 1.002 120.117 119.070 0.075 0.000 2.497 225 H HA 0.664 5.219 4.556 -0.002 0.000 0.348 225 H C 0.335 175.696 175.328 0.055 0.000 1.335 225 H CA -0.535 55.552 56.048 0.064 0.000 1.395 225 H CB 0.911 30.696 29.762 0.037 0.000 1.658 225 H HN 0.178 nan 8.280 nan 0.000 0.613 226 K N -1.811 118.620 120.400 0.051 0.000 7.980 226 K HA -0.202 4.117 4.320 -0.002 0.000 0.206 226 K C 1.484 178.102 176.600 0.030 0.000 1.605 226 K CA 0.875 57.145 56.287 -0.028 0.000 0.928 226 K CB -1.832 30.562 32.500 -0.177 0.000 0.451 226 K HN 0.755 nan 8.250 nan 0.000 0.418 227 T N 0.359 114.897 114.554 -0.027 0.000 2.881 227 T HA -0.093 4.256 4.350 -0.002 0.000 0.270 227 T C 1.713 176.553 174.700 0.233 0.000 1.068 227 T CA 1.659 63.760 62.100 0.003 0.000 1.131 227 T CB -0.072 68.680 68.868 -0.194 0.000 0.871 227 T HN 0.310 nan 8.240 nan 0.000 0.479 228 L N 1.007 122.372 121.223 0.235 0.000 2.465 228 L HA 0.343 4.682 4.340 -0.002 0.000 0.224 228 L C 1.660 178.742 176.870 0.353 0.000 1.145 228 L CA 1.015 56.071 54.840 0.360 0.000 0.834 228 L CB -1.099 41.132 42.059 0.287 0.000 0.944 228 L HN 0.438 nan 8.230 nan 0.000 0.451 229 R N -1.311 119.356 120.500 0.279 0.000 3.770 229 R HA -0.153 4.186 4.340 -0.002 0.000 0.305 229 R C 0.566 176.977 176.300 0.185 0.000 1.184 229 R CA 0.429 56.672 56.100 0.239 0.000 0.823 229 R CB -1.784 28.694 30.300 0.297 0.000 1.285 229 R HN 0.574 nan 8.270 nan 0.000 0.499 230 G N 0.050 108.960 108.800 0.185 0.000 2.642 230 G HA2 0.665 4.624 3.960 -0.002 0.000 0.291 230 G HA3 0.665 4.624 3.960 -0.002 0.000 0.291 230 G C -2.568 172.402 174.900 0.117 0.000 1.345 230 G CA -0.922 44.252 45.100 0.124 0.000 1.043 230 G HN 0.101 nan 8.290 nan 0.000 0.528 231 P HA 0.181 nan 4.420 nan 0.000 0.274 231 P C -0.568 176.748 177.300 0.026 0.000 1.246 231 P CA -0.351 62.758 63.100 0.014 0.000 0.795 231 P CB 0.894 32.568 31.700 -0.043 0.000 1.006 232 R N 0.670 121.101 120.500 -0.116 0.000 2.449 232 R HA 0.546 4.885 4.340 -0.002 0.000 0.296 232 R C 0.845 177.106 176.300 -0.066 0.000 1.047 232 R CA 0.351 56.261 56.100 -0.317 0.000 1.018 232 R CB -0.244 29.752 30.300 -0.506 0.000 0.962 232 R HN 0.820 nan 8.270 nan 0.000 0.428 233 G N 0.632 109.502 108.800 0.117 0.000 2.315 233 G HA2 0.421 4.380 3.960 -0.002 0.000 0.294 233 G HA3 0.421 4.380 3.960 -0.002 0.000 0.294 233 G C -1.330 173.671 174.900 0.168 0.000 1.300 233 G CA -0.377 44.794 45.100 0.117 0.000 0.843 233 G HN 0.706 nan 8.290 nan 0.000 0.527 234 G N -1.437 107.433 108.800 0.115 0.000 2.788 234 G HA2 0.860 4.819 3.960 -0.002 0.000 0.293 234 G HA3 0.860 4.819 3.960 -0.002 0.000 0.293 234 G C -0.830 174.123 174.900 0.088 0.000 1.305 234 G CA -0.332 44.823 45.100 0.092 0.000 1.005 234 G HN 1.291 nan 8.290 nan 0.000 0.496 235 M N -0.310 119.327 119.600 0.062 0.000 2.490 235 M HA 0.575 5.054 4.480 -0.002 0.000 0.286 235 M C -2.187 174.123 176.300 0.016 0.000 1.185 235 M CA -0.596 54.740 55.300 0.059 0.000 0.912 235 M CB 2.087 34.744 32.600 0.095 0.000 1.744 235 M HN 0.401 nan 8.290 nan 0.000 0.494 236 I N 4.782 125.367 120.570 0.025 0.000 2.465 236 I HA 0.489 4.658 4.170 -0.002 0.000 0.291 236 I C -1.216 174.908 176.117 0.012 0.000 1.014 236 I CA -0.746 60.573 61.300 0.033 0.000 1.093 236 I CB 1.929 39.980 38.000 0.085 0.000 1.267 236 I HN 0.593 nan 8.210 nan 0.000 0.431 237 L N 6.257 127.477 121.223 -0.004 0.000 2.334 237 L HA 0.818 5.157 4.340 -0.002 0.000 0.276 237 L C -0.514 176.393 176.870 0.060 0.000 1.014 237 L CA -0.648 54.188 54.840 -0.007 0.000 0.815 237 L CB 1.753 43.765 42.059 -0.078 0.000 1.268 237 L HN 0.755 nan 8.230 nan 0.000 0.428 238 C N -0.374 118.979 119.300 0.090 0.000 3.311 238 C HA 0.487 4.945 4.460 -0.002 0.000 0.325 238 C C -0.526 174.508 174.990 0.074 0.000 1.352 238 C CA -1.458 57.605 59.018 0.074 0.000 1.308 238 C CB 1.597 29.444 27.740 0.177 0.000 1.619 238 C HN 0.852 nan 8.230 nan 0.000 0.469 239 K N 0.678 121.101 120.400 0.038 0.000 2.319 239 K HA 0.139 4.458 4.320 -0.002 0.000 0.265 239 K C 0.982 177.564 176.600 -0.030 0.000 1.000 239 K CA 0.265 56.550 56.287 -0.003 0.000 0.943 239 K CB 0.693 33.162 32.500 -0.051 0.000 0.950 239 K HN 0.823 nan 8.250 nan 0.000 0.485 240 E N 2.372 122.529 120.200 -0.072 0.000 2.160 240 E HA -0.234 4.115 4.350 -0.002 0.000 0.195 240 E C 1.406 177.893 176.600 -0.188 0.000 0.991 240 E CA 1.806 58.149 56.400 -0.094 0.000 0.810 240 E CB 0.081 29.735 29.700 -0.076 0.000 0.742 240 E HN 0.650 nan 8.360 nan 0.000 0.466 241 E N -1.084 118.924 120.200 -0.319 0.000 2.265 241 E HA -0.218 4.131 4.350 -0.002 0.000 0.196 241 E C 0.877 177.207 176.600 -0.449 0.000 0.996 241 E CA 1.016 57.153 56.400 -0.438 0.000 0.832 241 E CB -0.381 28.948 29.700 -0.618 0.000 0.756 241 E HN 0.438 nan 8.360 nan 0.000 0.491 242 Y N 1.095 121.337 120.300 -0.096 0.000 2.457 242 Y HA 0.208 4.757 4.550 -0.002 0.000 0.263 242 Y C 2.100 177.964 175.900 -0.060 0.000 1.164 242 Y CA -0.114 57.969 58.100 -0.028 0.000 1.274 242 Y CB 0.133 38.603 38.460 0.017 0.000 1.097 242 Y HN -0.010 nan 8.280 nan 0.000 0.523 243 K N 1.677 122.016 120.400 -0.101 0.000 2.009 243 K HA -0.276 4.043 4.320 -0.002 0.000 0.210 243 K C 2.198 178.620 176.600 -0.296 0.000 1.049 243 K CA 1.955 57.989 56.287 -0.422 0.000 0.929 243 K CB -0.083 32.026 32.500 -0.650 0.000 0.714 243 K HN 0.237 nan 8.250 nan 0.000 0.440 244 K N 0.220 120.513 120.400 -0.178 0.000 2.032 244 K HA -0.188 4.130 4.320 -0.002 0.000 0.209 244 K C 1.532 178.112 176.600 -0.035 0.000 1.048 244 K CA 2.170 58.395 56.287 -0.104 0.000 0.927 244 K CB -0.066 32.394 32.500 -0.067 0.000 0.712 244 K HN 0.211 nan 8.250 nan 0.000 0.441 245 D N 0.625 121.037 120.400 0.020 0.000 2.123 245 D HA -0.103 4.536 4.640 -0.002 0.000 0.200 245 D C 1.995 178.336 176.300 0.069 0.000 0.976 245 D CA 0.733 54.769 54.000 0.061 0.000 0.831 245 D CB -0.022 40.847 40.800 0.114 0.000 0.974 245 D HN 0.185 nan 8.370 nan 0.000 0.469 246 I N 1.555 122.183 120.570 0.096 0.000 2.179 246 I HA -0.218 3.951 4.170 -0.002 0.000 0.242 246 I C 1.690 177.860 176.117 0.089 0.000 1.088 246 I CA 1.357 62.725 61.300 0.113 0.000 1.357 246 I CB -0.718 37.395 38.000 0.188 0.000 1.051 246 I HN -0.055 nan 8.210 nan 0.000 0.409 247 D N 0.966 121.379 120.400 0.022 0.000 2.117 247 D HA -0.199 4.440 4.640 -0.002 0.000 0.197 247 D C 2.133 178.553 176.300 0.200 0.000 0.987 247 D CA 1.304 55.304 54.000 -0.000 0.000 0.829 247 D CB -0.200 40.373 40.800 -0.379 0.000 0.961 247 D HN 0.490 nan 8.370 nan 0.000 0.460 248 K N 0.150 120.613 120.400 0.105 0.000 2.288 248 K HA -0.014 4.305 4.320 -0.002 0.000 0.201 248 K C 1.630 178.251 176.600 0.035 0.000 1.048 248 K CA 1.093 57.428 56.287 0.081 0.000 0.956 248 K CB -0.155 32.358 32.500 0.022 0.000 0.746 248 K HN -0.103 nan 8.250 nan 0.000 0.461 249 T N 1.649 116.233 114.554 0.050 0.000 2.857 249 T HA 0.022 4.371 4.350 -0.002 0.000 0.266 249 T C 1.813 176.533 174.700 0.033 0.000 1.048 249 T CA 0.691 62.805 62.100 0.022 0.000 1.139 249 T CB 0.015 68.896 68.868 0.021 0.000 0.874 249 T HN 0.112 nan 8.240 nan 0.000 0.455 250 I N -0.137 120.493 120.570 0.101 0.000 2.202 250 I HA 0.105 4.274 4.170 -0.002 0.000 0.242 250 I C 0.551 176.762 176.117 0.156 0.000 1.091 250 I CA 1.109 62.478 61.300 0.114 0.000 1.368 250 I CB -0.345 37.764 38.000 0.182 0.000 1.058 250 I HN 0.215 nan 8.210 nan 0.000 0.410 251 F N 3.045 123.044 119.950 0.081 0.000 2.585 251 F HA 0.453 4.979 4.527 -0.002 0.000 0.319 251 F C -2.358 173.479 175.800 0.060 0.000 1.165 251 F CA -2.205 55.802 58.000 0.012 0.000 0.949 251 F CB 1.891 40.818 39.000 -0.122 0.000 1.218 251 F HN -0.236 nan 8.300 nan 0.000 0.453 252 P HA 0.203 nan 4.420 nan 0.000 0.258 252 P C 1.003 178.127 177.300 -0.294 0.000 1.416 252 P CA 0.436 63.001 63.100 -0.892 0.000 0.927 252 P CB 0.481 31.629 31.700 -0.919 0.000 1.444 253 G N 2.288 110.985 108.800 -0.172 0.000 2.480 253 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.216 253 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.216 253 G C 1.306 176.167 174.900 -0.065 0.000 1.200 253 G CA 1.103 46.146 45.100 -0.095 0.000 0.782 253 G HN 0.464 nan 8.290 nan 0.000 0.554 254 I N -3.806 116.741 120.570 -0.039 0.000 4.439 254 I HA 0.442 4.611 4.170 -0.002 0.000 0.331 254 I C 0.138 176.255 176.117 0.001 0.000 1.345 254 I CA -0.294 60.985 61.300 -0.035 0.000 1.193 254 I CB 0.536 38.494 38.000 -0.069 0.000 1.221 254 I HN 0.032 nan 8.210 nan 0.000 0.429 255 Q N 1.004 120.824 119.800 0.033 0.000 2.528 255 Q HA 0.640 4.979 4.340 -0.002 0.000 0.289 255 Q C -0.091 176.039 176.000 0.216 0.000 1.091 255 Q CA -0.521 55.328 55.803 0.077 0.000 0.797 255 Q CB 2.672 31.346 28.738 -0.107 0.000 1.466 255 Q HN 0.240 nan 8.270 nan 0.000 0.436 256 G N -0.207 108.731 108.800 0.230 0.000 3.441 256 G HA2 0.485 4.444 3.960 -0.002 0.000 0.195 256 G HA3 0.485 4.444 3.960 -0.002 0.000 0.195 256 G C -0.111 174.792 174.900 0.006 0.000 1.633 256 G CA -0.105 45.149 45.100 0.257 0.000 0.895 256 G HN 0.574 nan 8.290 nan 0.000 0.654 257 G N 1.286 110.038 108.800 -0.080 0.000 2.441 257 G HA2 0.488 4.447 3.960 -0.002 0.000 0.243 257 G HA3 0.488 4.447 3.960 -0.002 0.000 0.243 257 G C -2.118 172.740 174.900 -0.070 0.000 1.281 257 G CA -0.365 44.580 45.100 -0.259 0.000 0.854 257 G HN 0.414 nan 8.290 nan 0.000 0.560 258 P HA 0.234 nan 4.420 nan 0.000 0.278 258 P C -0.337 176.991 177.300 0.047 0.000 1.258 258 P CA -0.575 62.518 63.100 -0.012 0.000 0.811 258 P CB 1.364 32.986 31.700 -0.130 0.000 1.063 259 L N 2.302 123.568 121.223 0.071 0.000 2.328 259 L HA 0.148 4.487 4.340 -0.002 0.000 0.280 259 L C 1.633 178.458 176.870 -0.075 0.000 1.111 259 L CA -0.203 54.622 54.840 -0.025 0.000 0.909 259 L CB -0.029 41.904 42.059 -0.211 0.000 1.277 259 L HN 0.280 nan 8.230 nan 0.000 0.433 260 E N 1.454 121.707 120.200 0.088 0.000 2.204 260 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 260 E C 1.878 178.524 176.600 0.076 0.000 0.989 260 E CA 0.943 57.377 56.400 0.057 0.000 0.824 260 E CB 0.038 29.769 29.700 0.052 0.000 0.756 260 E HN 0.690 nan 8.360 nan 0.000 0.477 261 H N -0.066 118.986 119.070 -0.030 0.000 2.357 261 H HA -0.018 4.537 4.556 -0.001 0.000 0.301 261 H C 2.184 177.487 175.328 -0.042 0.000 1.082 261 H CA 1.095 57.122 56.048 -0.035 0.000 1.342 261 H CB -1.054 28.686 29.762 -0.036 0.000 1.389 261 H HN -0.049 nan 8.280 nan 0.000 0.511 262 V N 1.641 121.275 119.914 -0.466 0.000 2.427 262 V HA -0.180 3.939 4.120 -0.002 0.000 0.248 262 V C 2.973 178.960 176.094 -0.179 0.000 1.051 262 V CA 1.548 63.663 62.300 -0.308 0.000 1.048 262 V CB -0.601 31.008 31.823 -0.357 0.000 0.666 262 V HN 0.239 nan 8.190 nan 0.000 0.456 263 I N 0.650 121.133 120.570 -0.146 0.000 2.226 263 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 263 I C 2.679 178.721 176.117 -0.124 0.000 1.100 263 I CA 1.434 62.667 61.300 -0.111 0.000 1.374 263 I CB -0.574 37.389 38.000 -0.062 0.000 1.057 263 I HN 0.285 nan 8.210 nan 0.000 0.413 264 A N 0.779 123.550 122.820 -0.082 0.000 1.940 264 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 264 A C 2.529 180.047 177.584 -0.111 0.000 1.176 264 A CA 1.903 53.898 52.037 -0.071 0.000 0.631 264 A CB -0.787 18.201 19.000 -0.021 0.000 0.814 264 A HN 0.438 nan 8.150 nan 0.000 0.446 265 A N -0.366 122.386 122.820 -0.114 0.000 1.969 265 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 265 A C 2.077 179.531 177.584 -0.218 0.000 1.169 265 A CA 1.698 53.661 52.037 -0.123 0.000 0.635 265 A CB -0.361 18.586 19.000 -0.087 0.000 0.810 265 A HN 0.562 nan 8.150 nan 0.000 0.445 266 K N -0.149 120.061 120.400 -0.316 0.000 2.026 266 K HA -0.079 4.239 4.320 -0.002 0.000 0.208 266 K C 2.364 178.371 176.600 -0.988 0.000 1.048 266 K CA 1.146 57.034 56.287 -0.664 0.000 0.929 266 K CB -0.401 31.733 32.500 -0.610 0.000 0.713 266 K HN 0.417 nan 8.250 nan 0.000 0.439 267 A N 1.198 123.685 122.820 -0.556 0.000 1.903 267 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 267 A C 2.417 179.882 177.584 -0.199 0.000 1.191 267 A CA 2.023 53.879 52.037 -0.303 0.000 0.638 267 A CB -0.985 17.938 19.000 -0.129 0.000 0.823 267 A HN 0.103 nan 8.150 nan 0.000 0.451 268 V N -0.395 119.417 119.914 -0.170 0.000 2.343 268 V HA -0.249 3.870 4.120 -0.002 0.000 0.247 268 V C 3.039 179.082 176.094 -0.085 0.000 1.051 268 V CA 2.081 64.325 62.300 -0.092 0.000 1.036 268 V CB -1.271 30.511 31.823 -0.067 0.000 0.654 268 V HN 0.657 nan 8.190 nan 0.000 0.451 269 A N -0.312 122.427 122.820 -0.135 0.000 1.898 269 A HA -0.130 4.189 4.320 -0.002 0.000 0.216 269 A C 2.015 179.614 177.584 0.026 0.000 1.181 269 A CA 1.551 53.552 52.037 -0.060 0.000 0.620 269 A CB -0.605 18.373 19.000 -0.036 0.000 0.819 269 A HN 0.449 nan 8.150 nan 0.000 0.442 270 F N 0.524 120.417 119.950 -0.096 0.000 2.171 270 F HA -0.021 4.505 4.527 -0.001 0.000 0.300 270 F C 2.619 178.317 175.800 -0.170 0.000 1.090 270 F CA 0.346 58.263 58.000 -0.137 0.000 1.293 270 F CB -1.558 37.399 39.000 -0.072 0.000 1.013 270 F HN 0.262 nan 8.300 nan 0.000 0.486 271 G N -0.111 108.722 108.800 0.054 0.000 2.418 271 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.217 271 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.217 271 G C 1.581 176.449 174.900 -0.054 0.000 1.158 271 G CA 0.704 45.801 45.100 -0.006 0.000 0.771 271 G HN 0.368 nan 8.290 nan 0.000 0.545 272 E N 0.601 120.757 120.200 -0.072 0.000 2.118 272 E HA -0.103 4.246 4.350 -0.002 0.000 0.195 272 E C 2.792 179.228 176.600 -0.273 0.000 0.992 272 E CA 0.893 57.232 56.400 -0.101 0.000 0.804 272 E CB -0.190 29.472 29.700 -0.063 0.000 0.741 272 E HN 0.441 nan 8.360 nan 0.000 0.458 273 A N 0.641 123.143 122.820 -0.531 0.000 2.119 273 A HA -0.029 4.290 4.320 -0.002 0.000 0.217 273 A C 2.018 179.337 177.584 -0.441 0.000 1.153 273 A CA 0.583 51.956 52.037 -1.107 0.000 0.692 273 A CB -0.217 18.155 19.000 -1.046 0.000 0.799 273 A HN 0.124 nan 8.150 nan 0.000 0.458 274 L N -0.324 120.765 121.223 -0.223 0.000 2.418 274 L HA 0.036 4.375 4.340 -0.002 0.000 0.218 274 L C 0.486 177.344 176.870 -0.021 0.000 1.125 274 L CA -0.001 54.776 54.840 -0.106 0.000 0.835 274 L CB -0.169 41.840 42.059 -0.084 0.000 0.953 274 L HN 0.375 nan 8.230 nan 0.000 0.454 275 E N 0.428 120.630 120.200 0.004 0.000 2.392 275 E HA -0.051 4.298 4.350 -0.002 0.000 0.264 275 E C 0.547 177.217 176.600 0.117 0.000 1.024 275 E CA -0.390 56.046 56.400 0.061 0.000 0.903 275 E CB 0.507 30.251 29.700 0.073 0.000 0.963 275 E HN 0.127 nan 8.360 nan 0.000 0.432 276 N N 2.432 121.186 118.700 0.090 0.000 2.137 276 N HA -0.210 4.529 4.740 -0.002 0.000 0.190 276 N C 1.212 176.801 175.510 0.131 0.000 1.017 276 N CA 1.553 54.661 53.050 0.097 0.000 0.859 276 N CB -0.389 38.138 38.487 0.067 0.000 1.002 276 N HN 0.534 nan 8.380 nan 0.000 0.428 277 N N -0.032 118.752 118.700 0.140 0.000 2.550 277 N HA -0.098 4.641 4.740 -0.002 0.000 0.186 277 N C 1.347 176.999 175.510 0.236 0.000 1.110 277 N CA 0.294 53.437 53.050 0.155 0.000 0.912 277 N CB -0.764 37.799 38.487 0.126 0.000 0.968 277 N HN 0.199 nan 8.380 nan 0.000 0.448 278 F N 1.430 121.444 119.950 0.106 0.000 2.163 278 F HA 0.094 4.620 4.527 -0.002 0.000 0.297 278 F C 2.249 178.155 175.800 0.177 0.000 1.094 278 F CA 1.045 59.146 58.000 0.168 0.000 1.290 278 F CB -0.176 38.895 39.000 0.119 0.000 1.017 278 F HN 0.023 nan 8.300 nan 0.000 0.483 279 K N -0.447 120.077 120.400 0.208 0.000 2.044 279 K HA -0.190 4.129 4.320 -0.002 0.000 0.210 279 K C 1.900 178.499 176.600 -0.002 0.000 1.049 279 K CA 2.140 58.468 56.287 0.068 0.000 0.927 279 K CB -0.430 32.124 32.500 0.091 0.000 0.713 279 K HN 0.244 nan 8.250 nan 0.000 0.443 280 T N 0.314 114.897 114.554 0.048 0.000 2.746 280 T HA -0.204 4.145 4.350 -0.002 0.000 0.267 280 T C 1.437 176.145 174.700 0.013 0.000 1.039 280 T CA 1.544 63.666 62.100 0.036 0.000 1.142 280 T CB -0.538 68.373 68.868 0.072 0.000 0.866 280 T HN 0.385 nan 8.240 nan 0.000 0.444 281 Y N 2.367 122.613 120.300 -0.090 0.000 2.053 281 Y HA -0.229 4.320 4.550 -0.002 0.000 0.277 281 Y C 2.512 178.287 175.900 -0.208 0.000 1.159 281 Y CA 1.511 59.522 58.100 -0.149 0.000 1.125 281 Y CB -0.587 37.749 38.460 -0.207 0.000 0.969 281 Y HN 0.084 nan 8.280 nan 0.000 0.492 282 Q N 0.330 119.729 119.800 -0.668 0.000 2.167 282 Q HA -0.195 4.144 4.340 -0.002 0.000 0.202 282 Q C 2.217 178.001 176.000 -0.360 0.000 0.970 282 Q CA 1.764 57.167 55.803 -0.666 0.000 0.855 282 Q CB -0.414 28.032 28.738 -0.487 0.000 0.911 282 Q HN 0.712 nan 8.270 nan 0.000 0.438 283 Q N 0.256 119.927 119.800 -0.216 0.000 2.124 283 Q HA -0.224 4.115 4.340 -0.002 0.000 0.202 283 Q C 2.084 178.001 176.000 -0.139 0.000 0.977 283 Q CA 1.440 57.164 55.803 -0.130 0.000 0.850 283 Q CB -0.042 28.656 28.738 -0.067 0.000 0.901 283 Q HN 0.229 nan 8.270 nan 0.000 0.429 284 Q N 0.289 119.996 119.800 -0.155 0.000 2.079 284 Q HA -0.121 4.218 4.340 -0.002 0.000 0.200 284 Q C 1.948 177.839 176.000 -0.182 0.000 0.974 284 Q CA 1.244 56.976 55.803 -0.119 0.000 0.840 284 Q CB -0.129 28.584 28.738 -0.043 0.000 0.898 284 Q HN 0.202 nan 8.270 nan 0.000 0.430 285 V N -0.592 119.124 119.914 -0.330 0.000 2.252 285 V HA -0.291 3.828 4.120 -0.002 0.000 0.249 285 V C 2.201 178.154 176.094 -0.235 0.000 1.056 285 V CA 1.886 63.986 62.300 -0.333 0.000 1.022 285 V CB -0.684 30.834 31.823 -0.508 0.000 0.641 285 V HN 0.269 nan 8.190 nan 0.000 0.445 286 V N -0.375 119.424 119.914 -0.191 0.000 2.427 286 V HA -0.217 3.902 4.120 -0.002 0.000 0.248 286 V C 2.402 178.420 176.094 -0.127 0.000 1.051 286 V CA 2.165 64.388 62.300 -0.127 0.000 1.048 286 V CB -0.602 31.169 31.823 -0.087 0.000 0.666 286 V HN 0.528 nan 8.190 nan 0.000 0.456 287 K N 0.808 121.138 120.400 -0.117 0.000 2.097 287 K HA -0.130 4.189 4.320 -0.002 0.000 0.205 287 K C 1.882 178.413 176.600 -0.115 0.000 1.050 287 K CA 1.487 57.721 56.287 -0.088 0.000 0.938 287 K CB -0.300 32.166 32.500 -0.056 0.000 0.718 287 K HN 0.393 nan 8.250 nan 0.000 0.442 288 N N 0.482 119.075 118.700 -0.179 0.000 2.120 288 N HA -0.121 4.618 4.740 -0.002 0.000 0.188 288 N C 1.560 176.801 175.510 -0.448 0.000 1.024 288 N CA 1.503 54.362 53.050 -0.319 0.000 0.852 288 N CB -0.520 37.666 38.487 -0.501 0.000 1.003 288 N HN 0.332 nan 8.380 nan 0.000 0.424 289 A N 1.404 124.003 122.820 -0.368 0.000 1.898 289 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 289 A C 2.085 179.563 177.584 -0.175 0.000 1.181 289 A CA 1.255 53.116 52.037 -0.293 0.000 0.620 289 A CB -0.302 18.569 19.000 -0.215 0.000 0.819 289 A HN 0.225 nan 8.150 nan 0.000 0.442 290 K N -0.376 119.945 120.400 -0.131 0.000 2.057 290 K HA -0.072 4.247 4.320 -0.002 0.000 0.207 290 K C 1.892 178.460 176.600 -0.053 0.000 1.049 290 K CA 1.364 57.604 56.287 -0.080 0.000 0.931 290 K CB -0.445 32.017 32.500 -0.062 0.000 0.714 290 K HN 0.300 nan 8.250 nan 0.000 0.440 291 V N 1.884 121.769 119.914 -0.049 0.000 2.332 291 V HA -0.245 3.874 4.120 -0.002 0.000 0.248 291 V C 2.241 178.350 176.094 0.025 0.000 1.055 291 V CA 1.484 63.786 62.300 0.004 0.000 1.038 291 V CB -0.383 31.463 31.823 0.039 0.000 0.651 291 V HN 0.256 nan 8.190 nan 0.000 0.450 292 L N 0.795 122.019 121.223 0.001 0.000 2.017 292 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 292 L C 2.430 179.306 176.870 0.009 0.000 1.073 292 L CA 2.450 57.316 54.840 0.043 0.000 0.745 292 L CB -1.078 40.984 42.059 0.006 0.000 0.894 292 L HN 0.213 nan 8.230 nan 0.000 0.432 293 A N -0.883 121.922 122.820 -0.025 0.000 1.877 293 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 293 A C 2.223 179.814 177.584 0.012 0.000 1.186 293 A CA 1.786 53.812 52.037 -0.018 0.000 0.620 293 A CB -0.685 18.291 19.000 -0.039 0.000 0.822 293 A HN 0.595 nan 8.150 nan 0.000 0.443 294 E N -0.452 119.754 120.200 0.010 0.000 2.051 294 E HA -0.141 4.208 4.350 -0.002 0.000 0.192 294 E C 2.349 178.975 176.600 0.043 0.000 0.991 294 E CA 0.985 57.399 56.400 0.023 0.000 0.799 294 E CB -0.260 29.449 29.700 0.015 0.000 0.748 294 E HN 0.612 nan 8.360 nan 0.000 0.449 295 A N 0.999 123.848 122.820 0.047 0.000 1.902 295 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 295 A C 2.177 179.814 177.584 0.088 0.000 1.181 295 A CA 1.011 53.086 52.037 0.063 0.000 0.623 295 A CB -0.619 18.420 19.000 0.065 0.000 0.818 295 A HN 0.133 nan 8.150 nan 0.000 0.443 296 L N -0.609 120.662 121.223 0.080 0.000 2.017 296 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 296 L C 2.512 179.530 176.870 0.246 0.000 1.073 296 L CA 1.377 56.301 54.840 0.140 0.000 0.745 296 L CB -0.572 41.482 42.059 -0.009 0.000 0.894 296 L HN 0.371 nan 8.230 nan 0.000 0.432 297 I N 0.110 120.766 120.570 0.144 0.000 2.151 297 I HA -0.345 3.824 4.170 -0.002 0.000 0.243 297 I C 2.175 178.346 176.117 0.089 0.000 1.080 297 I CA 1.279 62.646 61.300 0.111 0.000 1.339 297 I CB -0.471 37.567 38.000 0.063 0.000 1.039 297 I HN 0.361 nan 8.210 nan 0.000 0.409 298 N N 0.646 119.394 118.700 0.079 0.000 2.272 298 N HA -0.173 4.566 4.740 -0.002 0.000 0.185 298 N C 1.357 176.905 175.510 0.063 0.000 1.014 298 N CA 1.102 54.188 53.050 0.060 0.000 0.870 298 N CB -0.205 38.314 38.487 0.053 0.000 0.975 298 N HN 0.441 nan 8.380 nan 0.000 0.433 299 E N -0.847 119.417 120.200 0.107 0.000 2.463 299 E HA 0.180 4.529 4.350 -0.002 0.000 0.193 299 E C 0.800 177.398 176.600 -0.003 0.000 1.041 299 E CA 0.092 56.551 56.400 0.098 0.000 0.879 299 E CB 0.364 30.196 29.700 0.220 0.000 0.997 299 E HN 0.376 nan 8.360 nan 0.000 0.478 300 G N 1.276 110.067 108.800 -0.014 0.000 2.176 300 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.232 300 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.232 300 G C -0.047 174.726 174.900 -0.211 0.000 0.986 300 G CA -0.453 44.568 45.100 -0.131 0.000 0.643 300 G HN 0.171 nan 8.290 nan 0.000 0.522 301 F N 1.618 121.572 119.950 0.006 0.000 2.438 301 F HA 0.542 5.068 4.527 -0.002 0.000 0.356 301 F C 1.150 176.951 175.800 0.002 0.000 1.099 301 F CA -0.499 57.504 58.000 0.005 0.000 1.185 301 F CB 0.914 39.918 39.000 0.008 0.000 1.115 301 F HN 0.069 nan 8.300 nan 0.000 0.526 302 R N 4.243 124.832 120.500 0.149 0.000 2.340 302 R HA 0.374 4.713 4.340 -0.002 0.000 0.300 302 R C -0.947 175.417 176.300 0.106 0.000 1.069 302 R CA -0.502 55.655 56.100 0.094 0.000 0.984 302 R CB 0.391 30.723 30.300 0.054 0.000 1.003 302 R HN 0.477 nan 8.270 nan 0.000 0.459 303 I N 5.201 125.812 120.570 0.069 0.000 2.359 303 I HA 0.148 4.317 4.170 -0.002 0.000 0.294 303 I C 0.304 176.436 176.117 0.025 0.000 0.987 303 I CA -0.822 60.502 61.300 0.040 0.000 1.225 303 I CB 1.596 39.608 38.000 0.019 0.000 1.366 303 I HN 0.403 nan 8.210 nan 0.000 0.466 304 V N 6.368 126.294 119.914 0.019 0.000 2.557 304 V HA -0.022 4.097 4.120 -0.002 0.000 0.301 304 V C 1.315 177.415 176.094 0.009 0.000 1.026 304 V CA 1.133 63.447 62.300 0.024 0.000 1.137 304 V CB 0.318 32.156 31.823 0.025 0.000 0.917 304 V HN 1.164 nan 8.190 nan 0.000 0.484 305 S N 2.304 118.020 115.700 0.027 0.000 2.981 305 S HA -0.224 4.245 4.470 -0.002 0.000 0.274 305 S C 1.360 175.961 174.600 0.001 0.000 1.297 305 S CA 1.150 59.360 58.200 0.017 0.000 1.266 305 S CB -1.981 61.216 63.200 -0.006 0.000 1.542 305 S HN 2.839 nan 8.310 nan 0.000 0.674 306 G N -0.451 108.351 108.800 0.003 0.000 2.148 306 G HA2 0.315 4.274 3.960 -0.002 0.000 0.254 306 G HA3 0.315 4.274 3.960 -0.002 0.000 0.254 306 G C 1.146 176.039 174.900 -0.011 0.000 0.981 306 G CA 0.670 45.772 45.100 0.002 0.000 0.670 306 G HN 2.611 nan 8.290 nan 0.000 0.528 307 G N -2.786 105.997 108.800 -0.030 0.000 2.344 307 G HA2 0.714 4.673 3.960 -0.002 0.000 0.282 307 G HA3 0.714 4.673 3.960 -0.002 0.000 0.282 307 G C -0.745 174.106 174.900 -0.081 0.000 1.281 307 G CA 0.809 45.881 45.100 -0.046 0.000 0.877 307 G HN 1.723 nan 8.290 nan 0.000 0.494 308 T N -1.347 113.151 114.554 -0.093 0.000 2.894 308 T HA 0.573 4.922 4.350 -0.002 0.000 0.309 308 T C -0.981 173.655 174.700 -0.108 0.000 1.208 308 T CA -0.081 61.942 62.100 -0.128 0.000 1.016 308 T CB 1.955 70.736 68.868 -0.145 0.000 1.192 308 T HN 0.291 nan 8.240 nan 0.000 0.491 309 D N 1.691 122.022 120.400 -0.115 0.000 2.407 309 D HA 0.186 4.825 4.640 -0.002 0.000 0.208 309 D C 0.592 176.871 176.300 -0.036 0.000 1.083 309 D CA 0.268 54.225 54.000 -0.073 0.000 0.844 309 D CB 0.487 41.245 40.800 -0.071 0.000 0.967 309 D HN 0.674 nan 8.370 nan 0.000 0.506 310 N N -0.720 117.945 118.700 -0.057 0.000 3.550 310 N HA -0.006 4.733 4.740 -0.002 0.000 0.357 310 N C 0.838 176.321 175.510 -0.046 0.000 1.585 310 N CA -0.425 52.633 53.050 0.015 0.000 0.651 310 N CB -0.171 38.378 38.487 0.103 0.000 2.273 310 N HN -0.159 nan 8.380 nan 0.000 0.631 311 H N -0.986 118.028 119.070 -0.093 0.000 2.539 311 H HA 0.397 4.952 4.556 -0.002 0.000 0.267 311 H C -0.198 175.057 175.328 -0.122 0.000 0.982 311 H CA -0.164 55.806 56.048 -0.129 0.000 1.146 311 H CB -0.054 29.642 29.762 -0.110 0.000 1.382 311 H HN 0.201 nan 8.280 nan 0.000 0.577 312 L N 1.589 122.475 121.223 -0.561 0.000 2.309 312 L HA 0.444 4.783 4.340 -0.002 0.000 0.282 312 L C -0.595 176.127 176.870 -0.247 0.000 1.036 312 L CA -1.050 53.535 54.840 -0.425 0.000 0.806 312 L CB 2.528 44.285 42.059 -0.502 0.000 1.220 312 L HN -0.127 nan 8.230 nan 0.000 0.429 313 V N 2.426 122.236 119.914 -0.173 0.000 2.482 313 V HA 0.547 4.666 4.120 -0.002 0.000 0.295 313 V C -0.055 175.983 176.094 -0.094 0.000 1.026 313 V CA -0.568 61.657 62.300 -0.124 0.000 0.856 313 V CB 1.654 33.415 31.823 -0.103 0.000 1.001 313 V HN 0.828 nan 8.190 nan 0.000 0.424 314 A N 5.271 128.043 122.820 -0.081 0.000 2.249 314 A HA 0.810 5.129 4.320 -0.002 0.000 0.314 314 A C -0.537 177.033 177.584 -0.023 0.000 1.290 314 A CA -0.432 51.575 52.037 -0.051 0.000 0.893 314 A CB 0.937 19.910 19.000 -0.045 0.000 1.165 314 A HN 0.676 nan 8.150 nan 0.000 0.530 315 V N 2.813 122.719 119.914 -0.014 0.000 2.435 315 V HA 0.239 4.358 4.120 -0.002 0.000 0.290 315 V C -0.208 175.915 176.094 0.048 0.000 1.030 315 V CA -0.629 61.682 62.300 0.019 0.000 0.881 315 V CB 1.708 33.519 31.823 -0.021 0.000 0.983 315 V HN 0.900 nan 8.190 nan 0.000 0.445 316 D N 3.854 124.302 120.400 0.079 0.000 2.453 316 D HA 0.140 4.779 4.640 -0.002 0.000 0.223 316 D C 1.001 177.372 176.300 0.118 0.000 1.183 316 D CA -0.170 53.877 54.000 0.077 0.000 0.933 316 D CB 1.315 42.153 40.800 0.064 0.000 1.038 316 D HN 0.382 nan 8.370 nan 0.000 0.513 317 V N 2.306 122.288 119.914 0.114 0.000 2.453 317 V HA -0.068 4.051 4.120 -0.002 0.000 0.247 317 V C 2.235 178.385 176.094 0.094 0.000 1.048 317 V CA 1.084 63.479 62.300 0.158 0.000 1.049 317 V CB -0.604 31.297 31.823 0.132 0.000 0.672 317 V HN 0.216 nan 8.190 nan 0.000 0.457 318 K N 2.178 122.610 120.400 0.054 0.000 2.026 318 K HA 0.004 4.323 4.320 -0.002 0.000 0.208 318 K C 2.115 178.728 176.600 0.021 0.000 1.048 318 K CA 2.097 58.401 56.287 0.029 0.000 0.929 318 K CB -1.327 31.184 32.500 0.019 0.000 0.713 318 K HN 0.516 nan 8.250 nan 0.000 0.439 319 G N -0.951 107.865 108.800 0.026 0.000 2.443 319 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.219 319 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.219 319 G C 1.446 176.340 174.900 -0.010 0.000 1.131 319 G CA 0.942 46.049 45.100 0.012 0.000 0.775 319 G HN 0.361 nan 8.290 nan 0.000 0.547 320 S N 0.331 116.025 115.700 -0.009 0.000 2.356 320 S HA 0.053 4.522 4.470 -0.002 0.000 0.219 320 S C 1.941 176.454 174.600 -0.146 0.000 1.036 320 S CA 1.100 59.244 58.200 -0.093 0.000 0.965 320 S CB -0.072 63.064 63.200 -0.108 0.000 0.864 320 S HN 0.615 nan 8.310 nan 0.000 0.471 321 I N -3.183 117.337 120.570 -0.082 0.000 4.442 321 I HA 0.549 4.718 4.170 -0.002 0.000 0.331 321 I C 1.036 177.141 176.117 -0.019 0.000 1.364 321 I CA 0.196 61.451 61.300 -0.074 0.000 1.207 321 I CB 0.317 38.280 38.000 -0.063 0.000 1.298 321 I HN 0.377 nan 8.210 nan 0.000 0.463 322 G N 2.423 111.221 108.800 -0.005 0.000 2.179 322 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.260 322 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.260 322 G C 0.075 174.980 174.900 0.009 0.000 0.977 322 G CA 0.294 45.394 45.100 0.001 0.000 0.641 322 G HN 0.387 nan 8.290 nan 0.000 0.533 323 L N 1.833 123.069 121.223 0.023 0.000 2.350 323 L HA 0.498 4.837 4.340 -0.002 0.000 0.275 323 L C 1.591 178.468 176.870 0.012 0.000 1.099 323 L CA -0.114 54.739 54.840 0.020 0.000 0.808 323 L CB 1.078 43.161 42.059 0.039 0.000 1.149 323 L HN 0.395 nan 8.230 nan 0.000 0.442 324 T N -0.963 113.585 114.554 -0.010 0.000 2.828 324 T HA 0.148 4.497 4.350 -0.002 0.000 0.290 324 T C 1.323 176.005 174.700 -0.029 0.000 1.019 324 T CA -0.162 61.922 62.100 -0.028 0.000 1.031 324 T CB 1.404 70.233 68.868 -0.064 0.000 1.001 324 T HN 0.717 nan 8.240 nan 0.000 0.531 325 G N 0.085 108.862 108.800 -0.038 0.000 2.422 325 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.218 325 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.218 325 G C 1.391 176.258 174.900 -0.056 0.000 1.146 325 G CA 0.887 45.966 45.100 -0.035 0.000 0.769 325 G HN 0.854 nan 8.290 nan 0.000 0.547 326 K N 0.450 120.789 120.400 -0.102 0.000 2.057 326 K HA -0.104 4.215 4.320 -0.002 0.000 0.207 326 K C 2.367 178.918 176.600 -0.081 0.000 1.049 326 K CA 1.542 57.751 56.287 -0.130 0.000 0.931 326 K CB -0.176 32.166 32.500 -0.264 0.000 0.714 326 K HN 0.408 nan 8.250 nan 0.000 0.440 327 E N -0.053 120.107 120.200 -0.067 0.000 2.051 327 E HA -0.181 4.168 4.350 -0.002 0.000 0.192 327 E C 1.996 178.588 176.600 -0.014 0.000 0.991 327 E CA 1.064 57.443 56.400 -0.035 0.000 0.799 327 E CB -0.129 29.556 29.700 -0.024 0.000 0.748 327 E HN 0.432 nan 8.360 nan 0.000 0.449 328 A N 1.464 124.280 122.820 -0.008 0.000 1.883 328 A HA -0.295 4.023 4.320 -0.002 0.000 0.217 328 A C 2.087 179.667 177.584 -0.006 0.000 1.186 328 A CA 1.815 53.853 52.037 0.003 0.000 0.624 328 A CB -0.592 18.414 19.000 0.009 0.000 0.822 328 A HN 0.283 nan 8.150 nan 0.000 0.444 329 E N -0.185 120.007 120.200 -0.014 0.000 2.070 329 E HA -0.266 4.083 4.350 -0.002 0.000 0.197 329 E C 1.959 178.557 176.600 -0.003 0.000 1.004 329 E CA 1.723 58.117 56.400 -0.010 0.000 0.805 329 E CB -0.162 29.530 29.700 -0.014 0.000 0.744 329 E HN 0.774 nan 8.360 nan 0.000 0.451 330 E N -0.515 119.682 120.200 -0.006 0.000 2.072 330 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 330 E C 2.193 178.796 176.600 0.006 0.000 0.985 330 E CA 1.489 57.890 56.400 0.002 0.000 0.801 330 E CB -0.084 29.615 29.700 -0.001 0.000 0.750 330 E HN 0.229 nan 8.360 nan 0.000 0.452 331 T N 1.786 116.343 114.554 0.005 0.000 2.684 331 T HA -0.140 4.209 4.350 -0.002 0.000 0.267 331 T C 1.962 176.668 174.700 0.010 0.000 1.036 331 T CA 0.923 63.029 62.100 0.010 0.000 1.148 331 T CB -0.219 68.657 68.868 0.014 0.000 0.863 331 T HN 0.078 nan 8.240 nan 0.000 0.436 332 L N 0.705 121.932 121.223 0.006 0.000 2.046 332 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 332 L C 2.547 179.422 176.870 0.009 0.000 1.077 332 L CA 1.516 56.359 54.840 0.005 0.000 0.747 332 L CB -0.556 41.501 42.059 -0.003 0.000 0.896 332 L HN 0.270 nan 8.230 nan 0.000 0.432 333 D N -0.164 120.242 120.400 0.011 0.000 2.149 333 D HA -0.207 4.432 4.640 -0.002 0.000 0.198 333 D C 2.265 178.574 176.300 0.015 0.000 0.990 333 D CA 1.429 55.437 54.000 0.014 0.000 0.839 333 D CB 0.113 40.923 40.800 0.016 0.000 0.948 333 D HN 0.284 nan 8.370 nan 0.000 0.460 334 S N -0.572 115.136 115.700 0.014 0.000 2.447 334 S HA -0.139 4.330 4.470 -0.002 0.000 0.233 334 S C 1.949 176.557 174.600 0.013 0.000 1.006 334 S CA 1.152 59.360 58.200 0.014 0.000 0.957 334 S CB -0.447 62.761 63.200 0.013 0.000 0.773 334 S HN 0.294 nan 8.310 nan 0.000 0.507 335 V N -2.842 117.080 119.914 0.013 0.000 3.621 335 V HA 0.717 4.836 4.120 -0.002 0.000 0.285 335 V C 1.357 177.460 176.094 0.016 0.000 1.346 335 V CA 0.232 62.540 62.300 0.014 0.000 1.104 335 V CB -0.671 31.160 31.823 0.013 0.000 0.913 335 V HN 0.785 nan 8.190 nan 0.000 0.432 336 G N 0.762 109.573 108.800 0.017 0.000 2.168 336 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.197 336 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.197 336 G C -0.208 174.707 174.900 0.025 0.000 0.997 336 G CA 0.006 45.118 45.100 0.021 0.000 0.658 336 G HN 0.553 nan 8.290 nan 0.000 0.513 337 I N 2.356 122.938 120.570 0.021 0.000 2.339 337 I HA 0.411 4.580 4.170 -0.002 0.000 0.290 337 I C 0.015 176.142 176.117 0.017 0.000 0.994 337 I CA -0.517 60.795 61.300 0.020 0.000 1.191 337 I CB 1.802 39.811 38.000 0.015 0.000 1.343 337 I HN 0.014 nan 8.210 nan 0.000 0.458 338 T N 5.512 120.078 114.554 0.020 0.000 2.743 338 T HA 0.494 4.843 4.350 -0.002 0.000 0.292 338 T C -0.237 174.473 174.700 0.017 0.000 0.972 338 T CA -0.580 61.532 62.100 0.020 0.000 0.967 338 T CB 0.683 69.567 68.868 0.026 0.000 0.926 338 T HN 0.794 nan 8.240 nan 0.000 0.459 339 C N 2.162 121.470 119.300 0.013 0.000 3.318 339 C HA 0.763 5.222 4.460 -0.002 0.000 0.329 339 C C -1.134 173.861 174.990 0.009 0.000 1.449 339 C CA -1.120 57.903 59.018 0.009 0.000 1.397 339 C CB 1.346 29.086 27.740 0.000 0.000 1.810 339 C HN 0.699 nan 8.230 nan 0.000 0.449 340 N N 0.999 119.702 118.700 0.006 0.000 2.284 340 N HA 0.381 5.120 4.740 -0.002 0.000 0.300 340 N C -1.083 174.425 175.510 -0.004 0.000 1.047 340 N CA -0.402 52.652 53.050 0.007 0.000 0.821 340 N CB 2.204 40.701 38.487 0.017 0.000 1.337 340 N HN 0.863 nan 8.380 nan 0.000 0.482 341 K N 0.701 121.096 120.400 -0.007 0.000 2.494 341 K HA 0.041 4.360 4.320 -0.002 0.000 0.273 341 K C -0.549 176.043 176.600 -0.014 0.000 0.970 341 K CA 0.091 56.368 56.287 -0.018 0.000 0.963 341 K CB 0.392 32.872 32.500 -0.034 0.000 0.913 341 K HN 0.491 nan 8.250 nan 0.000 0.502 342 N N 0.431 119.120 118.700 -0.018 0.000 2.406 342 N HA 0.126 4.865 4.740 -0.002 0.000 0.283 342 N C -1.866 173.632 175.510 -0.020 0.000 1.074 342 N CA -0.478 52.560 53.050 -0.021 0.000 0.916 342 N CB 2.280 40.752 38.487 -0.024 0.000 1.639 342 N HN 0.604 nan 8.380 nan 0.000 0.485 343 T N 3.826 118.365 114.554 -0.026 0.000 2.769 343 T HA 0.274 4.623 4.350 -0.002 0.000 0.293 343 T C 0.757 175.441 174.700 -0.026 0.000 0.931 343 T CA -0.170 61.914 62.100 -0.027 0.000 1.139 343 T CB -0.580 68.263 68.868 -0.042 0.000 0.881 343 T HN 0.459 nan 8.240 nan 0.000 0.532 344 I N 2.378 122.944 120.570 -0.006 0.000 3.021 344 I HA 0.532 4.701 4.170 -0.002 0.000 0.303 344 I C -2.572 173.551 176.117 0.010 0.000 1.044 344 I CA -2.953 58.355 61.300 0.013 0.000 1.266 344 I CB 0.133 38.155 38.000 0.036 0.000 1.447 344 I HN 0.270 nan 8.210 nan 0.000 0.593 345 P HA 0.149 nan 4.420 nan 0.000 0.268 345 P C -0.815 176.579 177.300 0.157 0.000 1.204 345 P CA 0.291 63.408 63.100 0.029 0.000 0.768 345 P CB -0.075 31.734 31.700 0.181 0.000 0.842 346 F N -0.554 119.400 119.950 0.006 0.000 3.100 346 F HA -0.239 4.287 4.527 -0.002 0.000 0.283 346 F C 0.866 176.670 175.800 0.006 0.000 0.900 346 F CA 0.523 58.527 58.000 0.006 0.000 1.010 346 F CB -2.048 36.957 39.000 0.009 0.000 1.029 346 F HN 0.342 nan 8.300 nan 0.000 0.637 347 D N 1.394 121.841 120.400 0.077 0.000 2.531 347 D HA -0.031 4.608 4.640 -0.002 0.000 0.239 347 D C 1.269 177.604 176.300 0.057 0.000 1.144 347 D CA 0.395 54.428 54.000 0.056 0.000 0.869 347 D CB 0.811 41.620 40.800 0.015 0.000 1.160 347 D HN 0.380 nan 8.370 nan 0.000 0.484 348 Q N 2.235 122.068 119.800 0.056 0.000 2.187 348 Q HA -0.038 4.301 4.340 -0.002 0.000 0.199 348 Q C 0.168 176.187 176.000 0.033 0.000 0.957 348 Q CA 0.609 56.440 55.803 0.047 0.000 0.857 348 Q CB 0.302 29.064 28.738 0.041 0.000 0.929 348 Q HN 0.553 nan 8.270 nan 0.000 0.453 349 E N 1.853 122.068 120.200 0.024 0.000 2.390 349 E HA 0.104 4.453 4.350 -0.002 0.000 0.261 349 E C -0.053 176.559 176.600 0.021 0.000 1.076 349 E CA 0.045 56.454 56.400 0.015 0.000 0.905 349 E CB 0.721 30.420 29.700 -0.001 0.000 0.984 349 E HN 0.054 nan 8.360 nan 0.000 0.427 350 K N 2.327 122.746 120.400 0.032 0.000 2.336 350 K HA 0.020 4.339 4.320 -0.002 0.000 0.262 350 K C -1.572 175.063 176.600 0.059 0.000 0.992 350 K CA -1.250 55.070 56.287 0.056 0.000 0.927 350 K CB 0.028 32.584 32.500 0.093 0.000 0.956 350 K HN 0.159 nan 8.250 nan 0.000 0.495 351 P HA -0.157 nan 4.420 nan 0.000 0.222 351 P C 0.754 178.130 177.300 0.127 0.000 1.147 351 P CA 0.965 64.109 63.100 0.072 0.000 0.790 351 P CB 0.071 31.808 31.700 0.063 0.000 0.780 352 F N -0.284 119.668 119.950 0.003 0.000 2.558 352 F HA 0.031 4.557 4.527 -0.002 0.000 0.298 352 F C 1.637 177.443 175.800 0.008 0.000 1.119 352 F CA 0.591 58.595 58.000 0.006 0.000 1.451 352 F CB -0.370 38.634 39.000 0.006 0.000 1.091 352 F HN -0.188 nan 8.300 nan 0.000 0.563 353 V N -0.649 119.145 119.914 -0.200 0.000 2.950 353 V HA 0.237 4.356 4.120 -0.002 0.000 0.231 353 V C 0.572 176.577 176.094 -0.148 0.000 1.205 353 V CA 1.483 63.599 62.300 -0.306 0.000 1.239 353 V CB -0.050 31.640 31.823 -0.222 0.000 1.050 353 V HN 0.630 nan 8.190 nan 0.000 0.498 354 T N -0.765 113.748 114.554 -0.069 0.000 0.541 354 T HA -0.214 4.135 4.350 -0.002 0.000 0.774 354 T C 0.367 175.050 174.700 -0.028 0.000 0.992 354 T CA 0.653 62.732 62.100 -0.035 0.000 4.077 354 T CB -1.888 66.960 68.868 -0.033 0.000 2.303 354 T HN 0.810 nan 8.240 nan 0.000 0.398 355 S N 0.924 116.620 115.700 -0.008 0.000 2.511 355 S HA 0.492 4.961 4.470 -0.002 0.000 0.214 355 S C 1.037 175.645 174.600 0.013 0.000 0.997 355 S CA 0.195 58.399 58.200 0.006 0.000 0.908 355 S CB 0.390 63.601 63.200 0.019 0.000 0.803 355 S HN 1.186 nan 8.310 nan 0.000 0.504 356 G N 1.336 110.138 108.800 0.003 0.000 2.600 356 G HA2 0.752 4.711 3.960 -0.002 0.000 0.303 356 G HA3 0.752 4.711 3.960 -0.002 0.000 0.303 356 G C -1.000 173.896 174.900 -0.006 0.000 1.253 356 G CA -0.937 44.167 45.100 0.006 0.000 0.974 356 G HN 0.312 nan 8.290 nan 0.000 0.483 357 I N -2.305 118.259 120.570 -0.010 0.000 2.730 357 I HA 0.777 4.946 4.170 -0.002 0.000 0.298 357 I C -0.697 175.403 176.117 -0.029 0.000 1.089 357 I CA -1.309 59.979 61.300 -0.021 0.000 1.041 357 I CB 2.665 40.650 38.000 -0.026 0.000 1.235 357 I HN 0.469 nan 8.210 nan 0.000 0.423 358 R N 5.228 125.710 120.500 -0.030 0.000 2.387 358 R HA 0.755 5.093 4.340 -0.002 0.000 0.314 358 R C -1.781 174.497 176.300 -0.037 0.000 0.958 358 R CA -0.596 55.478 56.100 -0.043 0.000 0.846 358 R CB 1.460 31.731 30.300 -0.049 0.000 1.147 358 R HN 0.788 nan 8.270 nan 0.000 0.447 359 L N 3.048 124.243 121.223 -0.047 0.000 2.346 359 L HA 0.701 5.040 4.340 -0.002 0.000 0.274 359 L C 0.297 177.141 176.870 -0.044 0.000 1.007 359 L CA -1.007 53.817 54.840 -0.026 0.000 0.818 359 L CB 2.244 44.293 42.059 -0.016 0.000 1.284 359 L HN 0.782 nan 8.230 nan 0.000 0.424 360 G N -0.835 107.963 108.800 -0.005 0.000 2.591 360 G HA2 0.479 4.438 3.960 -0.002 0.000 0.306 360 G HA3 0.479 4.438 3.960 -0.002 0.000 0.306 360 G C 0.293 175.211 174.900 0.029 0.000 1.334 360 G CA -0.123 44.985 45.100 0.012 0.000 0.981 360 G HN 0.636 nan 8.290 nan 0.000 0.491 361 T N -0.863 113.678 114.554 -0.021 0.000 3.060 361 T HA 0.205 4.554 4.350 -0.002 0.000 0.249 361 T C -0.824 173.876 174.700 0.001 0.000 1.079 361 T CA -0.022 62.025 62.100 -0.088 0.000 1.013 361 T CB 0.177 68.787 68.868 -0.428 0.000 0.975 361 T HN 0.228 nan 8.240 nan 0.000 0.518 362 P HA 0.033 nan 4.420 nan 0.000 0.215 362 P C 1.876 179.254 177.300 0.131 0.000 1.157 362 P CA 1.602 64.737 63.100 0.059 0.000 0.868 362 P CB -0.295 31.417 31.700 0.020 0.000 0.788 363 A N -0.214 122.618 122.820 0.021 0.000 1.898 363 A HA -0.055 4.264 4.320 -0.002 0.000 0.216 363 A C 2.297 179.979 177.584 0.162 0.000 1.181 363 A CA 2.010 54.020 52.037 -0.044 0.000 0.620 363 A CB -1.579 17.166 19.000 -0.424 0.000 0.819 363 A HN 0.184 nan 8.150 nan 0.000 0.442 364 A N -1.089 121.737 122.820 0.010 0.000 1.968 364 A HA 0.003 4.322 4.320 -0.002 0.000 0.217 364 A C 2.228 179.729 177.584 -0.137 0.000 1.169 364 A CA 2.023 53.855 52.037 -0.343 0.000 0.638 364 A CB -1.025 17.520 19.000 -0.759 0.000 0.812 364 A HN 0.420 nan 8.150 nan 0.000 0.446 365 T N -0.224 114.417 114.554 0.146 0.000 2.777 365 T HA -0.109 4.240 4.350 -0.002 0.000 0.266 365 T C 1.982 176.857 174.700 0.292 0.000 1.040 365 T CA 1.882 64.127 62.100 0.243 0.000 1.141 365 T CB -0.498 68.472 68.868 0.170 0.000 0.868 365 T HN 0.510 nan 8.240 nan 0.000 0.444 366 T N 2.499 117.241 114.554 0.313 0.000 2.759 366 T HA -0.131 4.218 4.350 -0.002 0.000 0.269 366 T C 1.958 176.700 174.700 0.071 0.000 1.042 366 T CA 1.206 63.394 62.100 0.146 0.000 1.140 366 T CB -0.222 68.728 68.868 0.137 0.000 0.864 366 T HN 0.584 nan 8.240 nan 0.000 0.455 367 R N 0.912 121.452 120.500 0.067 0.000 2.323 367 R HA 0.284 4.623 4.340 -0.002 0.000 0.198 367 R C 1.543 177.900 176.300 0.095 0.000 0.988 367 R CA 0.850 56.949 56.100 -0.003 0.000 1.041 367 R CB 0.001 30.251 30.300 -0.083 0.000 0.926 367 R HN 0.407 nan 8.270 nan 0.000 0.476 368 G N -0.040 108.792 108.800 0.053 0.000 2.227 368 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.168 368 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.168 368 G C -0.278 174.415 174.900 -0.344 0.000 1.006 368 G CA -0.623 44.460 45.100 -0.029 0.000 0.684 368 G HN 0.145 nan 8.290 nan 0.000 0.489 369 F N 3.071 122.674 119.950 -0.578 0.000 2.572 369 F HA 0.468 4.994 4.527 -0.002 0.000 0.370 369 F C 1.082 176.818 175.800 -0.106 0.000 1.103 369 F CA -0.241 57.442 58.000 -0.529 0.000 1.286 369 F CB 0.791 39.629 39.000 -0.271 0.000 1.105 369 F HN 0.381 nan 8.300 nan 0.000 0.583 370 D N 0.940 121.388 120.400 0.080 0.000 2.723 370 D HA 0.266 4.905 4.640 -0.002 0.000 0.247 370 D C 0.600 177.023 176.300 0.204 0.000 1.134 370 D CA -0.472 53.617 54.000 0.148 0.000 1.099 370 D CB 0.173 41.031 40.800 0.097 0.000 1.287 370 D HN 0.316 nan 8.370 nan 0.000 0.634 371 E N -0.367 119.918 120.200 0.141 0.000 2.051 371 E HA -0.156 4.193 4.350 -0.002 0.000 0.192 371 E C 1.778 178.452 176.600 0.124 0.000 0.991 371 E CA 1.413 57.897 56.400 0.139 0.000 0.799 371 E CB -0.122 29.625 29.700 0.079 0.000 0.748 371 E HN 0.517 nan 8.360 nan 0.000 0.449 372 K N 0.617 121.063 120.400 0.077 0.000 2.103 372 K HA -0.130 4.189 4.320 -0.002 0.000 0.207 372 K C 2.058 178.664 176.600 0.009 0.000 1.048 372 K CA 1.300 57.613 56.287 0.043 0.000 0.930 372 K CB -0.129 32.389 32.500 0.030 0.000 0.716 372 K HN 0.152 nan 8.250 nan 0.000 0.444 373 A N 0.339 123.141 122.820 -0.030 0.000 1.898 373 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 373 A C 1.867 179.340 177.584 -0.186 0.000 1.181 373 A CA 1.043 52.947 52.037 -0.222 0.000 0.620 373 A CB -0.663 17.997 19.000 -0.566 0.000 0.819 373 A HN 0.382 nan 8.150 nan 0.000 0.442 374 F N 0.329 120.310 119.950 0.052 0.000 2.325 374 F HA -0.053 4.473 4.527 -0.002 0.000 0.299 374 F C 2.459 178.286 175.800 0.045 0.000 1.090 374 F CA 1.202 59.257 58.000 0.091 0.000 1.392 374 F CB 0.120 39.174 39.000 0.090 0.000 1.053 374 F HN 0.246 nan 8.300 nan 0.000 0.521 375 E N 0.067 120.359 120.200 0.154 0.000 2.106 375 E HA -0.246 4.103 4.350 -0.002 0.000 0.192 375 E C 1.975 178.606 176.600 0.051 0.000 0.984 375 E CA 1.345 57.801 56.400 0.094 0.000 0.806 375 E CB -0.235 29.504 29.700 0.066 0.000 0.750 375 E HN 0.387 nan 8.360 nan 0.000 0.458 376 E N 1.008 121.215 120.200 0.011 0.000 2.150 376 E HA -0.104 4.245 4.350 -0.002 0.000 0.193 376 E C 2.023 178.614 176.600 -0.016 0.000 0.985 376 E CA 0.604 56.994 56.400 -0.016 0.000 0.814 376 E CB -0.084 29.584 29.700 -0.054 0.000 0.752 376 E HN -0.035 nan 8.360 nan 0.000 0.466 377 V N 0.781 120.679 119.914 -0.028 0.000 2.407 377 V HA -0.235 3.884 4.120 -0.002 0.000 0.248 377 V C 2.358 178.469 176.094 0.028 0.000 1.055 377 V CA 1.723 64.016 62.300 -0.011 0.000 1.049 377 V CB -0.867 30.917 31.823 -0.064 0.000 0.662 377 V HN 0.477 nan 8.190 nan 0.000 0.455 378 A N -0.228 122.628 122.820 0.060 0.000 1.902 378 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 378 A C 2.282 179.877 177.584 0.017 0.000 1.181 378 A CA 2.022 54.079 52.037 0.034 0.000 0.623 378 A CB -0.430 18.606 19.000 0.061 0.000 0.818 378 A HN 0.542 nan 8.150 nan 0.000 0.443 379 K N -0.492 119.927 120.400 0.031 0.000 2.057 379 K HA -0.075 4.244 4.320 -0.002 0.000 0.207 379 K C 1.808 178.423 176.600 0.026 0.000 1.049 379 K CA 1.604 57.912 56.287 0.035 0.000 0.931 379 K CB -0.393 32.124 32.500 0.028 0.000 0.714 379 K HN 0.538 nan 8.250 nan 0.000 0.440 380 I N 0.991 121.569 120.570 0.013 0.000 2.226 380 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 380 I C 2.243 178.362 176.117 0.005 0.000 1.100 380 I CA 1.265 62.570 61.300 0.010 0.000 1.374 380 I CB -0.259 37.744 38.000 0.005 0.000 1.057 380 I HN 0.123 nan 8.210 nan 0.000 0.413 381 I N -0.206 120.352 120.570 -0.020 0.000 2.179 381 I HA -0.327 3.841 4.170 -0.002 0.000 0.242 381 I C 2.775 178.863 176.117 -0.048 0.000 1.088 381 I CA 1.513 62.775 61.300 -0.064 0.000 1.357 381 I CB -0.365 37.553 38.000 -0.138 0.000 1.051 381 I HN 0.207 nan 8.210 nan 0.000 0.409 382 S N 0.791 116.486 115.700 -0.009 0.000 2.368 382 S HA -0.181 4.288 4.470 -0.002 0.000 0.225 382 S C 2.009 176.699 174.600 0.149 0.000 1.030 382 S CA 1.244 59.542 58.200 0.163 0.000 0.999 382 S CB -0.309 63.027 63.200 0.226 0.000 0.844 382 S HN 0.307 nan 8.310 nan 0.000 0.459 383 L N 1.642 122.914 121.223 0.083 0.000 2.017 383 L HA 0.050 4.389 4.340 -0.002 0.000 0.208 383 L C 2.504 179.410 176.870 0.060 0.000 1.073 383 L CA 2.176 57.054 54.840 0.064 0.000 0.745 383 L CB -1.063 41.020 42.059 0.040 0.000 0.894 383 L HN 0.334 nan 8.230 nan 0.000 0.432 384 A N -0.862 121.988 122.820 0.049 0.000 1.873 384 A HA -0.098 4.221 4.320 -0.002 0.000 0.215 384 A C 2.226 179.844 177.584 0.057 0.000 1.186 384 A CA 1.745 53.806 52.037 0.041 0.000 0.616 384 A CB -0.780 18.235 19.000 0.024 0.000 0.823 384 A HN 0.471 nan 8.150 nan 0.000 0.442 385 L N -0.865 120.409 121.223 0.084 0.000 2.109 385 L HA -0.107 4.231 4.340 -0.002 0.000 0.207 385 L C 2.339 179.290 176.870 0.135 0.000 1.086 385 L CA 1.303 56.215 54.840 0.120 0.000 0.760 385 L CB -0.406 41.760 42.059 0.179 0.000 0.910 385 L HN 0.353 nan 8.230 nan 0.000 0.437 386 K N 0.013 120.503 120.400 0.149 0.000 2.366 386 K HA 0.005 4.324 4.320 -0.002 0.000 0.198 386 K C 0.276 176.908 176.600 0.054 0.000 1.044 386 K CA 0.543 56.885 56.287 0.092 0.000 0.973 386 K CB 0.106 32.657 32.500 0.086 0.000 0.767 386 K HN 0.321 nan 8.250 nan 0.000 0.475 387 N N 0.605 119.337 118.700 0.053 0.000 2.644 387 N HA 0.018 4.757 4.740 -0.002 0.000 0.313 387 N C 0.179 175.708 175.510 0.031 0.000 1.863 387 N CA 0.055 53.126 53.050 0.035 0.000 0.918 387 N CB 1.429 39.935 38.487 0.032 0.000 1.320 387 N HN 0.039 nan 8.380 nan 0.000 0.490 388 S N -0.411 115.309 115.700 0.032 0.000 2.515 388 S HA 0.011 4.480 4.470 -0.002 0.000 0.231 388 S C 1.378 175.990 174.600 0.020 0.000 0.987 388 S CA 0.804 59.020 58.200 0.027 0.000 0.936 388 S CB 0.132 63.349 63.200 0.028 0.000 0.766 388 S HN 0.151 nan 8.310 nan 0.000 0.528 389 K N 0.836 121.247 120.400 0.018 0.000 2.373 389 K HA 0.236 4.555 4.320 -0.002 0.000 0.202 389 K C -0.428 176.180 176.600 0.013 0.000 1.025 389 K CA -0.012 56.284 56.287 0.014 0.000 1.115 389 K CB 0.453 32.960 32.500 0.012 0.000 0.858 389 K HN 0.204 nan 8.250 nan 0.000 0.525 390 D N 1.115 121.524 120.400 0.015 0.000 2.412 390 D HA 0.038 4.677 4.640 -0.002 0.000 0.224 390 D C 0.553 176.861 176.300 0.013 0.000 1.093 390 D CA 0.086 54.094 54.000 0.013 0.000 0.850 390 D CB 1.114 41.923 40.800 0.014 0.000 1.046 390 D HN -0.065 nan 8.370 nan 0.000 0.507 391 E N 2.637 122.843 120.200 0.011 0.000 2.077 391 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 391 E C 1.351 177.957 176.600 0.010 0.000 0.989 391 E CA 0.794 57.200 56.400 0.010 0.000 0.800 391 E CB 0.168 29.873 29.700 0.009 0.000 0.746 391 E HN 0.725 nan 8.360 nan 0.000 0.452 392 E N 0.626 120.831 120.200 0.009 0.000 2.085 392 E HA -0.204 4.145 4.350 -0.002 0.000 0.194 392 E C 1.864 178.470 176.600 0.010 0.000 0.994 392 E CA 1.181 57.586 56.400 0.009 0.000 0.801 392 E CB 0.208 29.913 29.700 0.008 0.000 0.743 392 E HN -0.028 nan 8.360 nan 0.000 0.453 393 K N 0.381 120.788 120.400 0.012 0.000 2.026 393 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 393 K C 2.345 178.954 176.600 0.015 0.000 1.048 393 K CA 0.977 57.273 56.287 0.015 0.000 0.929 393 K CB -0.504 32.008 32.500 0.019 0.000 0.713 393 K HN 0.293 nan 8.250 nan 0.000 0.439 394 L N 0.994 122.226 121.223 0.015 0.000 2.046 394 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 394 L C 2.803 179.681 176.870 0.012 0.000 1.077 394 L CA 1.229 56.078 54.840 0.015 0.000 0.747 394 L CB -0.472 41.595 42.059 0.015 0.000 0.896 394 L HN 0.173 nan 8.230 nan 0.000 0.432 395 Q N 0.271 120.077 119.800 0.010 0.000 2.084 395 Q HA -0.250 4.089 4.340 -0.002 0.000 0.202 395 Q C 2.158 178.162 176.000 0.007 0.000 0.978 395 Q CA 1.735 57.543 55.803 0.008 0.000 0.844 395 Q CB -0.155 28.587 28.738 0.007 0.000 0.898 395 Q HN 0.403 nan 8.270 nan 0.000 0.426 396 Q N -0.815 118.989 119.800 0.008 0.000 2.061 396 Q HA -0.183 4.156 4.340 -0.002 0.000 0.204 396 Q C 2.000 178.004 176.000 0.007 0.000 0.984 396 Q CA 1.791 57.598 55.803 0.006 0.000 0.846 396 Q CB -0.368 28.375 28.738 0.008 0.000 0.902 396 Q HN 0.538 nan 8.270 nan 0.000 0.421 397 A N 1.166 123.992 122.820 0.010 0.000 1.883 397 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 397 A C 1.983 179.572 177.584 0.009 0.000 1.186 397 A CA 1.782 53.825 52.037 0.010 0.000 0.624 397 A CB -0.588 18.421 19.000 0.014 0.000 0.822 397 A HN 0.266 nan 8.150 nan 0.000 0.444 398 K N -0.174 120.231 120.400 0.009 0.000 2.063 398 K HA -0.222 4.097 4.320 -0.002 0.000 0.208 398 K C 1.893 178.497 176.600 0.006 0.000 1.048 398 K CA 1.868 58.161 56.287 0.009 0.000 0.928 398 K CB -0.222 32.283 32.500 0.009 0.000 0.713 398 K HN 0.648 nan 8.250 nan 0.000 0.442 399 E N -0.080 120.122 120.200 0.003 0.000 2.110 399 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 399 E C 2.175 178.773 176.600 -0.004 0.000 0.988 399 E CA 1.153 57.552 56.400 -0.001 0.000 0.804 399 E CB 0.040 29.739 29.700 -0.002 0.000 0.745 399 E HN 0.293 nan 8.360 nan 0.000 0.458 400 R N 0.224 120.722 120.500 -0.003 0.000 2.090 400 R HA -0.057 4.282 4.340 -0.002 0.000 0.228 400 R C 2.405 178.701 176.300 -0.006 0.000 1.110 400 R CA 0.743 56.838 56.100 -0.009 0.000 0.973 400 R CB -0.189 30.106 30.300 -0.008 0.000 0.869 400 R HN 0.029 nan 8.270 nan 0.000 0.440 401 V N 1.243 121.161 119.914 0.007 0.000 2.295 401 V HA -0.263 3.855 4.120 -0.002 0.000 0.246 401 V C 2.469 178.579 176.094 0.026 0.000 1.049 401 V CA 2.042 64.357 62.300 0.024 0.000 1.024 401 V CB -0.761 31.079 31.823 0.029 0.000 0.648 401 V HN 0.407 nan 8.190 nan 0.000 0.447 402 A N -0.493 122.335 122.820 0.013 0.000 1.948 402 A HA -0.285 4.034 4.320 -0.002 0.000 0.220 402 A C 2.296 179.877 177.584 -0.005 0.000 1.177 402 A CA 2.155 54.196 52.037 0.006 0.000 0.636 402 A CB -0.480 18.520 19.000 -0.001 0.000 0.815 402 A HN 0.560 nan 8.150 nan 0.000 0.449 403 K N -0.623 119.767 120.400 -0.017 0.000 2.057 403 K HA -0.058 4.261 4.320 -0.002 0.000 0.207 403 K C 1.903 178.471 176.600 -0.054 0.000 1.049 403 K CA 1.423 57.686 56.287 -0.040 0.000 0.931 403 K CB -0.377 32.095 32.500 -0.047 0.000 0.714 403 K HN 0.500 nan 8.250 nan 0.000 0.440 404 L N 0.742 121.943 121.223 -0.036 0.000 2.017 404 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 404 L C 2.787 179.711 176.870 0.089 0.000 1.073 404 L CA 1.764 56.584 54.840 -0.033 0.000 0.745 404 L CB -1.082 40.938 42.059 -0.065 0.000 0.894 404 L HN 0.382 nan 8.230 nan 0.000 0.432 405 T N -2.380 112.240 114.554 0.110 0.000 2.788 405 T HA -0.165 4.184 4.350 -0.002 0.000 0.268 405 T C 1.905 176.637 174.700 0.053 0.000 1.044 405 T CA 1.043 63.216 62.100 0.122 0.000 1.139 405 T CB -0.429 68.480 68.868 0.070 0.000 0.867 405 T HN 0.321 nan 8.240 nan 0.000 0.454 406 A N 1.527 124.346 122.820 -0.002 0.000 1.930 406 A HA -0.009 4.310 4.320 -0.002 0.000 0.217 406 A C 2.318 179.844 177.584 -0.095 0.000 1.175 406 A CA 1.610 53.624 52.037 -0.038 0.000 0.627 406 A CB -0.780 18.194 19.000 -0.044 0.000 0.815 406 A HN 0.683 nan 8.150 nan 0.000 0.443 407 E N -1.696 118.402 120.200 -0.169 0.000 2.110 407 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 407 E C -0.462 175.804 176.600 -0.557 0.000 0.988 407 E CA 0.815 56.966 56.400 -0.415 0.000 0.804 407 E CB -0.049 29.283 29.700 -0.614 0.000 0.745 407 E HN 0.662 nan 8.360 nan 0.000 0.458 408 Y N 0.826 121.123 120.300 -0.006 0.000 2.658 408 Y HA 0.329 4.878 4.550 -0.002 0.000 0.362 408 Y C -2.326 173.593 175.900 0.033 0.000 1.017 408 Y CA -2.953 55.175 58.100 0.047 0.000 1.134 408 Y CB 0.986 39.545 38.460 0.165 0.000 1.144 408 Y HN 0.044 nan 8.280 nan 0.000 0.655 409 P HA 0.049 nan 4.420 nan 0.000 0.275 409 P C -0.225 177.085 177.300 0.018 0.000 1.228 409 P CA -0.317 62.811 63.100 0.048 0.000 0.786 409 P CB 1.657 33.383 31.700 0.043 0.000 0.927 410 L N 4.682 125.880 121.223 -0.041 0.000 2.380 410 L HA 0.156 4.495 4.340 -0.002 0.000 0.273 410 L C 0.021 176.983 176.870 0.152 0.000 1.138 410 L CA 0.145 54.903 54.840 -0.136 0.000 0.832 410 L CB -1.115 40.801 42.059 -0.239 0.000 1.124 410 L HN 0.310 nan 8.230 nan 0.000 0.454 411 Y N 2.687 123.022 120.300 0.058 0.000 3.477 411 Y HA -0.261 4.288 4.550 -0.001 0.000 0.216 411 Y C 0.468 176.404 175.900 0.061 0.000 1.296 411 Y CA 0.621 58.760 58.100 0.066 0.000 1.535 411 Y CB -1.872 36.627 38.460 0.064 0.000 1.482 411 Y HN 0.622 nan 8.280 nan 0.000 0.597 412 Q N 0.000 119.878 119.800 0.130 0.000 2.315 412 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 412 Q CA 0.000 55.862 55.803 0.099 0.000 1.022 412 Q CB 0.000 28.787 28.738 0.081 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481