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 1vlq_1_F DATA FIRST_RESID 2 DATA SEQUENCE AFFDLPLEEL KKYRPERYEE KDFDEFWEET LAESEKFPLD PVFERXESHL DATA SEQUENCE KTVEAYDVTF SGYRGQRIKG WLLVPKLEEE KLPCVVQYIG YNGGRGFPHD DATA SEQUENCE WLFWPSXGYI CFVXDTRGQG SGWLKGDTPD YPEGPVDPQY PGFXTRGILD DATA SEQUENCE PRTYYYRRVF TDAVRAVEAA ASFPQVDQER IVIAGGSQGG GIALAVSALS DATA SEQUENCE KKAKALLCDV PFLCHFRRAV QLVDTHPYAE ITNFLKTHRD KEEIVFRTLS DATA SEQUENCE YFDGVNFAAR AKIPALFSVG LXDNICPPST VFAAYNYYAG PKEIRIYPYN DATA SEQUENCE NHEGGGSFQA VEQVKFLKKL FE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.755 177.584 0.285 0.000 1.274 2 A CA 0.000 52.151 52.037 0.190 0.000 0.836 2 A CB 0.000 19.087 19.000 0.146 0.000 0.831 3 F N 1.933 121.972 119.950 0.149 0.000 2.422 3 F HA 0.702 5.229 4.527 -0.000 0.000 0.333 3 F C -0.870 175.050 175.800 0.199 0.000 1.095 3 F CA -1.414 56.657 58.000 0.117 0.000 1.038 3 F CB 1.111 40.134 39.000 0.038 0.000 1.156 3 F HN 0.342 nan 8.300 nan 0.000 0.483 4 F N 4.104 123.423 119.950 -1.053 0.000 2.615 4 F HA 0.492 5.019 4.527 0.000 0.000 0.312 4 F C -1.487 173.726 175.800 -0.979 0.000 1.119 4 F CA -0.987 56.526 58.000 -0.812 0.000 0.979 4 F CB 0.770 39.558 39.000 -0.352 0.000 1.266 4 F HN 0.439 nan 8.300 nan 0.000 0.444 5 D N 2.203 122.200 120.400 -0.672 0.000 2.589 5 D HA 0.500 5.140 4.640 -0.000 0.000 0.268 5 D C -0.166 176.024 176.300 -0.184 0.000 1.182 5 D CA -0.544 53.186 54.000 -0.449 0.000 1.087 5 D CB 1.456 42.139 40.800 -0.195 0.000 1.186 5 D HN 0.722 nan 8.370 nan 0.000 0.620 6 L N 1.731 122.844 121.223 -0.183 0.000 2.506 6 L HA 0.140 4.480 4.340 -0.000 0.000 0.281 6 L C -1.635 175.164 176.870 -0.118 0.000 1.228 6 L CA -1.162 53.586 54.840 -0.154 0.000 0.850 6 L CB -0.116 41.787 42.059 -0.261 0.000 1.110 6 L HN 0.301 nan 8.230 nan 0.000 0.496 7 P HA -0.089 nan 4.420 nan 0.000 0.268 7 P C 0.563 177.776 177.300 -0.146 0.000 1.208 7 P CA -0.334 62.708 63.100 -0.096 0.000 0.777 7 P CB 0.738 32.390 31.700 -0.080 0.000 0.875 8 L N 3.020 124.159 121.223 -0.140 0.000 2.081 8 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 8 L C 2.680 179.412 176.870 -0.231 0.000 1.080 8 L CA 2.873 57.594 54.840 -0.197 0.000 0.754 8 L CB -1.786 40.195 42.059 -0.130 0.000 0.893 8 L HN 0.542 nan 8.230 nan 0.000 0.433 9 E N -0.580 119.530 120.200 -0.151 0.000 2.110 9 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 9 E C 2.022 178.541 176.600 -0.135 0.000 0.988 9 E CA 1.559 57.885 56.400 -0.124 0.000 0.804 9 E CB -0.762 28.890 29.700 -0.080 0.000 0.745 9 E HN 0.776 nan 8.360 nan 0.000 0.458 10 E N -0.311 119.804 120.200 -0.142 0.000 2.072 10 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 10 E C 2.332 178.830 176.600 -0.171 0.000 0.982 10 E CA 0.774 57.099 56.400 -0.124 0.000 0.803 10 E CB -0.143 29.487 29.700 -0.116 0.000 0.755 10 E HN 0.489 nan 8.360 nan 0.000 0.453 11 L N 1.030 122.061 121.223 -0.320 0.000 2.043 11 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 11 L C 2.294 178.782 176.870 -0.636 0.000 1.075 11 L CA 1.365 55.883 54.840 -0.538 0.000 0.752 11 L CB -0.311 41.196 42.059 -0.920 0.000 0.891 11 L HN 0.035 nan 8.230 nan 0.000 0.432 12 K N -0.087 119.979 120.400 -0.556 0.000 2.362 12 K HA -0.120 4.200 4.320 -0.000 0.000 0.200 12 K C 1.581 178.141 176.600 -0.066 0.000 1.046 12 K CA 0.914 57.035 56.287 -0.277 0.000 0.952 12 K CB 0.085 32.493 32.500 -0.154 0.000 0.753 12 K HN 0.308 nan 8.250 nan 0.000 0.466 13 K N -0.395 119.968 120.400 -0.062 0.000 2.358 13 K HA 0.026 4.346 4.320 -0.000 0.000 0.200 13 K C -0.354 176.263 176.600 0.029 0.000 1.030 13 K CA -0.293 55.982 56.287 -0.020 0.000 1.097 13 K CB 0.377 32.863 32.500 -0.023 0.000 0.862 13 K HN -0.009 nan 8.250 nan 0.000 0.534 14 Y N 2.665 122.916 120.300 -0.082 0.000 2.587 14 Y HA 0.038 4.588 4.550 0.000 0.000 0.344 14 Y C -0.420 175.456 175.900 -0.040 0.000 1.061 14 Y CA -0.162 57.918 58.100 -0.034 0.000 1.370 14 Y CB 0.202 38.666 38.460 0.007 0.000 1.163 14 Y HN -0.152 nan 8.280 nan 0.000 0.527 15 R N 7.568 127.844 120.500 -0.373 0.000 2.639 15 R HA 0.260 4.600 4.340 -0.000 0.000 0.273 15 R C -2.569 173.549 176.300 -0.303 0.000 1.732 15 R CA -1.674 54.161 56.100 -0.442 0.000 1.586 15 R CB 0.698 30.735 30.300 -0.438 0.000 1.263 15 R HN 0.525 nan 8.270 nan 0.000 0.615 16 P HA -0.031 nan 4.420 nan 0.000 0.272 16 P C -0.487 176.778 177.300 -0.060 0.000 1.230 16 P CA -0.244 62.699 63.100 -0.262 0.000 0.788 16 P CB 0.848 32.330 31.700 -0.364 0.000 0.949 17 E N 2.096 122.273 120.200 -0.040 0.000 2.415 17 E HA -0.015 4.335 4.350 -0.000 0.000 0.263 17 E C -0.227 176.315 176.600 -0.097 0.000 0.995 17 E CA -0.138 56.243 56.400 -0.032 0.000 0.915 17 E CB 0.422 30.112 29.700 -0.017 0.000 0.951 17 E HN 0.257 nan 8.360 nan 0.000 0.449 18 R N 3.066 123.463 120.500 -0.171 0.000 2.410 18 R HA 0.165 4.505 4.340 -0.000 0.000 0.288 18 R C -0.770 175.467 176.300 -0.105 0.000 1.051 18 R CA -0.512 55.426 56.100 -0.269 0.000 1.021 18 R CB 0.791 30.794 30.300 -0.495 0.000 1.032 18 R HN 0.478 nan 8.270 nan 0.000 0.481 19 Y N 2.602 122.778 120.300 -0.206 0.000 2.331 19 Y HA 0.266 4.816 4.550 -0.000 0.000 0.334 19 Y C -0.991 174.796 175.900 -0.188 0.000 0.960 19 Y CA -0.939 57.067 58.100 -0.157 0.000 1.130 19 Y CB 1.047 39.450 38.460 -0.094 0.000 1.164 19 Y HN 0.706 nan 8.280 nan 0.000 0.458 20 E N 3.896 123.659 120.200 -0.728 0.000 2.413 20 E HA 0.410 4.760 4.350 -0.000 0.000 0.277 20 E C -1.325 174.905 176.600 -0.616 0.000 0.958 20 E CA -1.131 54.754 56.400 -0.858 0.000 0.779 20 E CB 1.876 31.198 29.700 -0.630 0.000 1.278 20 E HN 0.443 nan 8.360 nan 0.000 0.456 21 E N 0.627 120.475 120.200 -0.587 0.000 2.374 21 E HA 0.001 4.351 4.350 -0.000 0.000 0.260 21 E C 0.928 177.463 176.600 -0.107 0.000 1.101 21 E CA 0.052 56.293 56.400 -0.265 0.000 0.907 21 E CB 1.482 31.031 29.700 -0.252 0.000 1.014 21 E HN 0.590 nan 8.360 nan 0.000 0.427 22 K N 0.360 120.754 120.400 -0.010 0.000 2.280 22 K HA -0.131 4.189 4.320 -0.000 0.000 0.202 22 K C 0.559 177.209 176.600 0.082 0.000 1.047 22 K CA 1.694 57.997 56.287 0.027 0.000 0.942 22 K CB -0.491 32.029 32.500 0.033 0.000 0.739 22 K HN 0.581 nan 8.250 nan 0.000 0.457 23 D N -1.184 119.293 120.400 0.127 0.000 2.388 23 D HA 0.057 4.697 4.640 -0.000 0.000 0.221 23 D C 1.213 177.710 176.300 0.329 0.000 1.133 23 D CA -0.728 53.392 54.000 0.200 0.000 0.831 23 D CB -0.567 40.342 40.800 0.182 0.000 0.962 23 D HN 0.280 nan 8.370 nan 0.000 0.502 24 F N 2.290 122.308 119.950 0.112 0.000 2.063 24 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 24 F C 1.555 177.581 175.800 0.376 0.000 1.109 24 F CA 1.982 60.088 58.000 0.176 0.000 1.212 24 F CB 0.017 38.966 39.000 -0.084 0.000 0.973 24 F HN -0.122 nan 8.300 nan 0.000 0.480 25 D N -0.232 120.511 120.400 0.572 0.000 2.144 25 D HA -0.200 4.440 4.640 -0.000 0.000 0.200 25 D C 2.160 178.651 176.300 0.319 0.000 0.978 25 D CA 1.452 55.729 54.000 0.461 0.000 0.833 25 D CB -0.487 40.503 40.800 0.318 0.000 0.961 25 D HN 0.549 nan 8.370 nan 0.000 0.470 26 E N 0.037 120.385 120.200 0.248 0.000 2.072 26 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 26 E C 2.038 178.716 176.600 0.131 0.000 0.985 26 E CA 0.409 56.909 56.400 0.166 0.000 0.801 26 E CB -0.157 29.627 29.700 0.140 0.000 0.750 26 E HN 0.142 nan 8.360 nan 0.000 0.452 27 F N -0.128 119.805 119.950 -0.027 0.000 2.120 27 F HA -0.213 4.314 4.527 0.000 0.000 0.300 27 F C 1.562 177.184 175.800 -0.297 0.000 1.095 27 F CA 1.880 59.730 58.000 -0.249 0.000 1.249 27 F CB -0.485 38.246 39.000 -0.450 0.000 0.995 27 F HN 0.106 nan 8.300 nan 0.000 0.480 28 W N 0.724 121.972 121.300 -0.087 0.000 2.453 28 W HA -0.021 4.639 4.660 -0.000 0.000 0.289 28 W C 2.436 178.909 176.519 -0.077 0.000 1.215 28 W CA 1.048 58.314 57.345 -0.130 0.000 1.297 28 W CB -0.430 29.057 29.460 0.046 0.000 1.113 28 W HN -0.004 nan 8.180 nan 0.000 0.551 29 E N 0.562 120.881 120.200 0.199 0.000 2.038 29 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 29 E C 1.819 178.442 176.600 0.039 0.000 1.000 29 E CA 1.865 58.337 56.400 0.120 0.000 0.803 29 E CB -0.289 29.477 29.700 0.109 0.000 0.750 29 E HN 0.376 nan 8.360 nan 0.000 0.448 30 E N -0.051 120.133 120.200 -0.027 0.000 2.077 30 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 30 E C 2.209 178.744 176.600 -0.109 0.000 0.989 30 E CA 1.477 57.836 56.400 -0.069 0.000 0.800 30 E CB -0.102 29.544 29.700 -0.089 0.000 0.746 30 E HN 0.206 nan 8.360 nan 0.000 0.452 31 T N 1.801 116.222 114.554 -0.221 0.000 2.652 31 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 31 T C 2.001 176.703 174.700 0.003 0.000 1.039 31 T CA 0.985 62.972 62.100 -0.188 0.000 1.153 31 T CB -0.252 68.381 68.868 -0.392 0.000 0.863 31 T HN 0.084 nan 8.240 nan 0.000 0.428 32 L N 0.662 121.935 121.223 0.083 0.000 2.056 32 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 32 L C 3.089 179.997 176.870 0.063 0.000 1.078 32 L CA 1.188 56.096 54.840 0.112 0.000 0.749 32 L CB -0.732 41.410 42.059 0.139 0.000 0.901 32 L HN 0.247 nan 8.230 nan 0.000 0.433 33 A N 0.013 122.856 122.820 0.038 0.000 1.902 33 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 33 A C 2.164 179.755 177.584 0.013 0.000 1.181 33 A CA 1.732 53.782 52.037 0.022 0.000 0.623 33 A CB -0.457 18.549 19.000 0.010 0.000 0.818 33 A HN 0.443 nan 8.150 nan 0.000 0.443 34 E N -0.307 119.894 120.200 0.001 0.000 2.110 34 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 34 E C 2.234 178.891 176.600 0.094 0.000 0.988 34 E CA 1.348 57.754 56.400 0.010 0.000 0.804 34 E CB -0.115 29.570 29.700 -0.024 0.000 0.745 34 E HN 0.569 nan 8.360 nan 0.000 0.458 35 S N 0.586 116.319 115.700 0.055 0.000 2.406 35 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 35 S C 1.608 176.320 174.600 0.186 0.000 1.020 35 S CA 0.639 58.895 58.200 0.094 0.000 0.965 35 S CB -0.033 63.153 63.200 -0.023 0.000 0.798 35 S HN 0.231 nan 8.310 nan 0.000 0.488 36 E N 1.076 121.341 120.200 0.108 0.000 2.338 36 E HA -0.041 4.309 4.350 -0.000 0.000 0.197 36 E C 1.704 178.334 176.600 0.049 0.000 1.007 36 E CA 0.576 57.024 56.400 0.081 0.000 0.849 36 E CB 0.054 29.784 29.700 0.049 0.000 0.774 36 E HN 0.374 nan 8.360 nan 0.000 0.506 37 K N 0.029 120.434 120.400 0.008 0.000 2.362 37 K HA -0.043 4.277 4.320 -0.000 0.000 0.200 37 K C -0.101 176.342 176.600 -0.261 0.000 1.046 37 K CA 0.457 56.647 56.287 -0.162 0.000 0.952 37 K CB 0.074 32.390 32.500 -0.307 0.000 0.753 37 K HN 0.052 nan 8.250 nan 0.000 0.466 38 F N 1.695 121.610 119.950 -0.059 0.000 2.404 38 F HA 0.238 4.765 4.527 0.000 0.000 0.345 38 F C -1.998 173.783 175.800 -0.032 0.000 1.110 38 F CA -3.058 54.906 58.000 -0.058 0.000 1.130 38 F CB 0.467 39.414 39.000 -0.088 0.000 1.129 38 F HN -0.217 nan 8.300 nan 0.000 0.500 39 P HA -0.033 nan 4.420 nan 0.000 0.266 39 P C 0.684 178.043 177.300 0.099 0.000 1.195 39 P CA -0.124 63.024 63.100 0.081 0.000 0.768 39 P CB 0.725 32.456 31.700 0.052 0.000 0.838 40 L N 2.848 124.128 121.223 0.095 0.000 2.046 40 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 40 L C 0.130 177.068 176.870 0.113 0.000 1.077 40 L CA 1.589 56.501 54.840 0.121 0.000 0.747 40 L CB -1.098 41.030 42.059 0.114 0.000 0.896 40 L HN 0.412 nan 8.230 nan 0.000 0.432 41 D N -0.050 120.400 120.400 0.083 0.000 2.740 41 D HA -0.146 4.494 4.640 -0.000 0.000 0.231 41 D C -2.138 174.199 176.300 0.061 0.000 1.194 41 D CA 0.810 54.847 54.000 0.063 0.000 0.673 41 D CB -1.016 39.810 40.800 0.043 0.000 0.995 41 D HN 0.362 nan 8.370 nan 0.000 0.411 42 P HA 0.128 nan 4.420 nan 0.000 0.276 42 P C -0.208 177.039 177.300 -0.089 0.000 1.235 42 P CA -0.253 62.846 63.100 -0.002 0.000 0.772 42 P CB 1.212 32.951 31.700 0.064 0.000 0.871 43 V N 4.790 124.563 119.914 -0.235 0.000 2.448 43 V HA 0.368 4.488 4.120 -0.000 0.000 0.295 43 V C -0.350 175.536 176.094 -0.346 0.000 1.025 43 V CA -0.327 61.881 62.300 -0.154 0.000 0.859 43 V CB 0.979 32.770 31.823 -0.053 0.000 0.988 43 V HN 0.320 nan 8.190 nan 0.000 0.431 44 F N 2.624 122.681 119.950 0.178 0.000 2.359 44 F HA 0.423 4.950 4.527 -0.000 0.000 0.369 44 F C 0.438 176.450 175.800 0.353 0.000 1.084 44 F CA -0.449 57.692 58.000 0.235 0.000 1.096 44 F CB 1.253 40.371 39.000 0.197 0.000 1.335 44 F HN 0.478 nan 8.300 nan 0.000 0.457 45 E N 3.853 124.298 120.200 0.408 0.000 2.081 45 E HA 0.305 4.655 4.350 -0.000 0.000 0.281 45 E C 0.316 177.072 176.600 0.259 0.000 0.986 45 E CA -0.807 55.776 56.400 0.306 0.000 0.796 45 E CB 0.793 30.597 29.700 0.172 0.000 1.085 45 E HN 0.493 nan 8.360 nan 0.000 0.398 49 S N 1.295 116.901 115.700 -0.155 0.000 2.556 49 S HA 0.430 4.900 4.470 -0.000 0.000 0.271 49 S C -0.086 174.398 174.600 -0.194 0.000 1.135 49 S CA -0.396 57.719 58.200 -0.141 0.000 0.858 49 S CB 0.888 64.035 63.200 -0.089 0.000 1.114 49 S HN 0.576 nan 8.310 nan 0.000 0.468 50 H N 1.831 120.877 119.070 -0.040 0.000 2.547 50 H HA 0.345 4.901 4.556 0.000 0.000 0.272 50 H C 0.201 175.504 175.328 -0.041 0.000 0.989 50 H CA 0.349 56.372 56.048 -0.043 0.000 1.214 50 H CB 0.057 29.785 29.762 -0.056 0.000 1.389 50 H HN 0.294 nan 8.280 nan 0.000 0.577 51 L N 1.401 122.659 121.223 0.059 0.000 2.525 51 L HA -0.079 4.261 4.340 -0.000 0.000 0.278 51 L C 1.049 177.928 176.870 0.015 0.000 1.218 51 L CA 0.241 55.098 54.840 0.029 0.000 0.878 51 L CB 0.651 42.721 42.059 0.017 0.000 1.127 51 L HN 0.250 nan 8.230 nan 0.000 0.492 52 K N 0.762 121.172 120.400 0.017 0.000 2.387 52 K HA 0.059 4.379 4.320 -0.000 0.000 0.197 52 K C 1.675 178.283 176.600 0.015 0.000 1.127 52 K CA 0.941 57.235 56.287 0.012 0.000 0.950 52 K CB 0.327 32.834 32.500 0.011 0.000 1.017 52 K HN 0.761 nan 8.250 nan 0.000 0.519 53 T N -1.301 113.264 114.554 0.019 0.000 3.107 53 T HA 0.204 4.554 4.350 -0.000 0.000 0.249 53 T C 0.645 175.368 174.700 0.038 0.000 1.096 53 T CA -0.156 61.959 62.100 0.025 0.000 1.012 53 T CB 0.103 68.984 68.868 0.021 0.000 0.977 53 T HN -0.222 nan 8.240 nan 0.000 0.527 54 V N 1.117 121.055 119.914 0.040 0.000 2.841 54 V HA 0.392 4.512 4.120 -0.000 0.000 0.310 54 V C -0.970 175.150 176.094 0.044 0.000 1.090 54 V CA -1.224 61.111 62.300 0.058 0.000 0.930 54 V CB 2.477 34.341 31.823 0.069 0.000 1.014 54 V HN 0.335 nan 8.190 nan 0.000 0.425 55 E N 2.593 122.836 120.200 0.071 0.000 2.200 55 E HA 0.657 5.007 4.350 -0.000 0.000 0.283 55 E C -0.279 176.343 176.600 0.036 0.000 1.015 55 E CA -0.317 56.103 56.400 0.034 0.000 0.819 55 E CB 1.706 31.486 29.700 0.134 0.000 1.081 55 E HN 0.817 nan 8.360 nan 0.000 0.397 56 A N 3.725 126.490 122.820 -0.093 0.000 2.304 56 A HA 0.559 4.879 4.320 -0.000 0.000 0.323 56 A C -1.437 176.060 177.584 -0.145 0.000 1.195 56 A CA -0.511 51.504 52.037 -0.037 0.000 0.826 56 A CB 0.368 19.314 19.000 -0.090 0.000 1.184 56 A HN 0.544 nan 8.150 nan 0.000 0.496 57 Y N 0.597 120.971 120.300 0.124 0.000 2.409 57 Y HA 0.399 4.949 4.550 -0.000 0.000 0.343 57 Y C -0.029 176.060 175.900 0.316 0.000 0.973 57 Y CA -1.001 57.220 58.100 0.203 0.000 1.064 57 Y CB 1.758 40.352 38.460 0.224 0.000 1.207 57 Y HN 0.699 nan 8.280 nan 0.000 0.452 58 D N 2.152 122.810 120.400 0.430 0.000 2.317 58 D HA 0.346 4.986 4.640 -0.000 0.000 0.252 58 D C -0.995 175.377 176.300 0.120 0.000 1.174 58 D CA 0.077 54.276 54.000 0.331 0.000 0.866 58 D CB 1.066 42.024 40.800 0.264 0.000 1.127 58 D HN 0.259 nan 8.370 nan 0.000 0.467 59 V N 3.722 123.588 119.914 -0.081 0.000 2.483 59 V HA 0.530 4.650 4.120 -0.000 0.000 0.295 59 V C 0.370 176.350 176.094 -0.190 0.000 1.035 59 V CA -0.511 61.659 62.300 -0.217 0.000 0.896 59 V CB 1.925 33.510 31.823 -0.397 0.000 0.986 59 V HN 0.648 nan 8.190 nan 0.000 0.447 60 T N 5.108 119.572 114.554 -0.150 0.000 2.893 60 T HA 0.812 5.162 4.350 -0.000 0.000 0.293 60 T C -0.837 173.885 174.700 0.036 0.000 1.027 60 T CA -0.358 61.690 62.100 -0.088 0.000 0.988 60 T CB 1.529 70.337 68.868 -0.100 0.000 1.043 60 T HN 0.639 nan 8.240 nan 0.000 0.461 61 F N -1.156 118.737 119.950 -0.095 0.000 2.686 61 F HA 0.805 5.332 4.527 -0.000 0.000 0.311 61 F C -0.875 174.908 175.800 -0.030 0.000 1.128 61 F CA -1.212 56.759 58.000 -0.048 0.000 0.946 61 F CB 0.988 39.995 39.000 0.012 0.000 1.336 61 F HN 0.362 nan 8.300 nan 0.000 0.457 62 S N 1.101 116.814 115.700 0.021 0.000 2.452 62 S HA 0.628 5.098 4.470 -0.000 0.000 0.284 62 S C 0.361 174.944 174.600 -0.028 0.000 1.171 62 S CA -0.044 58.098 58.200 -0.096 0.000 1.064 62 S CB 0.880 64.073 63.200 -0.011 0.000 0.967 62 S HN 1.092 nan 8.310 nan 0.000 0.484 63 G N 1.325 110.012 108.800 -0.188 0.000 3.434 63 G HA2 0.263 4.223 3.960 -0.000 0.000 0.192 63 G HA3 0.263 4.223 3.960 -0.000 0.000 0.192 63 G C -0.495 174.403 174.900 -0.004 0.000 1.704 63 G CA -0.482 44.611 45.100 -0.012 0.000 0.936 63 G HN 0.616 nan 8.290 nan 0.000 0.623 64 Y N 2.086 122.325 120.300 -0.102 0.000 2.802 64 Y HA 0.117 4.667 4.550 0.000 0.000 0.333 64 Y C 1.386 177.109 175.900 -0.295 0.000 1.244 64 Y CA 0.638 58.659 58.100 -0.132 0.000 1.558 64 Y CB 0.007 38.404 38.460 -0.106 0.000 1.233 64 Y HN 0.503 nan 8.280 nan 0.000 0.547 65 R N 4.018 123.994 120.500 -0.872 0.000 3.405 65 R HA -0.248 4.092 4.340 -0.000 0.000 0.258 65 R C 1.106 176.471 176.300 -1.558 0.000 1.030 65 R CA 0.813 56.172 56.100 -1.234 0.000 0.691 65 R CB -2.065 27.575 30.300 -1.100 0.000 1.093 65 R HN 1.310 nan 8.270 nan 0.000 0.448 66 G N -0.523 107.665 108.800 -1.020 0.000 2.184 66 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.264 66 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.264 66 G C 0.143 174.777 174.900 -0.443 0.000 0.975 66 G CA 0.649 45.367 45.100 -0.636 0.000 0.642 66 G HN 0.515 nan 8.290 nan 0.000 0.536 67 Q N 0.315 119.838 119.800 -0.462 0.000 2.337 67 Q HA 0.402 4.742 4.340 -0.000 0.000 0.270 67 Q C 0.492 176.323 176.000 -0.281 0.000 1.002 67 Q CA -0.052 55.504 55.803 -0.412 0.000 0.888 67 Q CB 0.489 29.012 28.738 -0.359 0.000 1.222 67 Q HN 0.176 nan 8.270 nan 0.000 0.400 68 R N 2.593 122.965 120.500 -0.214 0.000 2.216 68 R HA 0.316 4.656 4.340 -0.000 0.000 0.332 68 R C -0.513 175.633 176.300 -0.258 0.000 1.056 68 R CA -0.322 55.644 56.100 -0.224 0.000 0.901 68 R CB 0.300 30.515 30.300 -0.141 0.000 1.039 68 R HN 0.510 nan 8.270 nan 0.000 0.456 69 I N 3.559 123.827 120.570 -0.503 0.000 2.377 69 I HA 0.289 4.459 4.170 -0.000 0.000 0.293 69 I C 0.635 176.499 176.117 -0.422 0.000 0.987 69 I CA -1.065 59.910 61.300 -0.540 0.000 1.185 69 I CB 1.227 38.681 38.000 -0.910 0.000 1.341 69 I HN 0.118 nan 8.210 nan 0.000 0.455 70 K N 3.617 123.851 120.400 -0.277 0.000 2.107 70 K HA 0.779 5.099 4.320 -0.000 0.000 0.251 70 K C 0.349 176.784 176.600 -0.276 0.000 1.012 70 K CA -0.377 55.737 56.287 -0.289 0.000 0.920 70 K CB 1.571 33.855 32.500 -0.361 0.000 1.033 70 K HN 0.929 nan 8.250 nan 0.000 0.478 71 G N -0.141 108.382 108.800 -0.461 0.000 2.550 71 G HA2 0.524 4.484 3.960 -0.000 0.000 0.293 71 G HA3 0.524 4.484 3.960 -0.000 0.000 0.293 71 G C -1.972 172.461 174.900 -0.779 0.000 1.402 71 G CA -0.925 43.819 45.100 -0.593 0.000 0.784 71 G HN 0.464 nan 8.290 nan 0.000 0.482 72 W N -0.688 120.384 121.300 -0.380 0.000 2.761 72 W HA 0.680 5.340 4.660 -0.000 0.000 0.340 72 W C -0.676 175.636 176.519 -0.344 0.000 1.072 72 W CA -0.942 56.250 57.345 -0.254 0.000 1.215 72 W CB 2.523 31.899 29.460 -0.141 0.000 1.420 72 W HN 0.438 nan 8.180 nan 0.000 0.519 73 L N 3.987 125.288 121.223 0.131 0.000 2.325 73 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 73 L C -1.198 175.754 176.870 0.138 0.000 1.004 73 L CA -0.500 54.346 54.840 0.010 0.000 0.823 73 L CB 0.758 42.730 42.059 -0.144 0.000 1.236 73 L HN 0.339 nan 8.230 nan 0.000 0.415 74 L N 6.100 127.382 121.223 0.098 0.000 2.305 74 L HA 0.625 4.965 4.340 -0.000 0.000 0.284 74 L C -0.922 176.010 176.870 0.103 0.000 1.013 74 L CA -0.868 54.050 54.840 0.131 0.000 0.819 74 L CB 1.827 43.980 42.059 0.157 0.000 1.227 74 L HN 0.280 nan 8.230 nan 0.000 0.417 75 V N 4.687 124.677 119.914 0.127 0.000 2.378 75 V HA 0.362 4.482 4.120 -0.000 0.000 0.288 75 V C -2.057 174.111 176.094 0.123 0.000 1.016 75 V CA -1.733 60.637 62.300 0.116 0.000 0.840 75 V CB 1.776 33.693 31.823 0.156 0.000 0.994 75 V HN 0.574 nan 8.190 nan 0.000 0.431 76 P HA 0.153 nan 4.420 nan 0.000 0.271 76 P C -0.631 176.715 177.300 0.076 0.000 1.216 76 P CA -0.358 62.796 63.100 0.088 0.000 0.771 76 P CB 0.751 32.503 31.700 0.086 0.000 0.864 77 K N 3.660 124.098 120.400 0.063 0.000 2.228 77 K HA 0.301 4.621 4.320 -0.000 0.000 0.284 77 K C -0.089 176.534 176.600 0.038 0.000 1.088 77 K CA 0.048 56.367 56.287 0.053 0.000 0.941 77 K CB -0.326 32.199 32.500 0.042 0.000 1.158 77 K HN 0.467 nan 8.250 nan 0.000 0.438 78 L N 1.304 122.548 121.223 0.036 0.000 2.409 78 L HA 0.226 4.566 4.340 -0.000 0.000 0.262 78 L C 1.361 178.241 176.870 0.016 0.000 0.992 78 L CA -0.783 54.070 54.840 0.022 0.000 0.817 78 L CB 2.007 44.077 42.059 0.017 0.000 1.350 78 L HN 0.501 nan 8.230 nan 0.000 0.411 79 E N 0.534 120.738 120.200 0.008 0.000 2.070 79 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 79 E C 0.305 176.903 176.600 -0.003 0.000 1.004 79 E CA 1.126 57.528 56.400 0.003 0.000 0.805 79 E CB 0.191 29.891 29.700 -0.000 0.000 0.744 79 E HN 0.539 nan 8.360 nan 0.000 0.451 80 E N -0.385 119.809 120.200 -0.009 0.000 2.608 80 E HA -0.149 4.201 4.350 -0.000 0.000 0.259 80 E C 0.948 177.536 176.600 -0.019 0.000 0.951 80 E CA 0.522 56.910 56.400 -0.020 0.000 0.945 80 E CB 0.769 30.450 29.700 -0.032 0.000 0.916 80 E HN 0.331 nan 8.360 nan 0.000 0.477 81 E N 5.279 125.463 120.200 -0.027 0.000 2.042 81 E HA -0.054 4.296 4.350 -0.000 0.000 0.189 81 E C 0.259 176.836 176.600 -0.037 0.000 0.974 81 E CA 0.896 57.278 56.400 -0.030 0.000 0.806 81 E CB 0.040 29.718 29.700 -0.035 0.000 0.769 81 E HN 0.216 nan 8.360 nan 0.000 0.451 82 K N 0.299 120.670 120.400 -0.049 0.000 2.240 82 K HA 0.589 4.909 4.320 -0.000 0.000 0.271 82 K C -0.741 175.817 176.600 -0.071 0.000 1.018 82 K CA -0.369 55.883 56.287 -0.060 0.000 0.874 82 K CB 1.419 33.876 32.500 -0.072 0.000 1.098 82 K HN 0.248 nan 8.250 nan 0.000 0.458 83 L N 4.612 125.798 121.223 -0.063 0.000 2.330 83 L HA 0.486 4.826 4.340 -0.000 0.000 0.271 83 L C -1.999 174.790 176.870 -0.136 0.000 1.013 83 L CA -2.199 52.583 54.840 -0.095 0.000 0.816 83 L CB 1.872 43.903 42.059 -0.047 0.000 1.287 83 L HN 0.366 nan 8.230 nan 0.000 0.435 84 P HA 0.021 nan 4.420 nan 0.000 0.272 84 P C -1.117 176.151 177.300 -0.053 0.000 1.230 84 P CA -0.408 62.546 63.100 -0.244 0.000 0.788 84 P CB 1.257 32.668 31.700 -0.481 0.000 0.949 85 C N 2.087 121.418 119.300 0.052 0.000 2.535 85 C HA 0.501 4.961 4.460 -0.000 0.000 0.319 85 C C -0.694 174.321 174.990 0.043 0.000 1.171 85 C CA -0.341 58.721 59.018 0.074 0.000 1.394 85 C CB 0.721 28.458 27.740 -0.005 0.000 1.990 85 C HN 0.342 nan 8.230 nan 0.000 0.466 86 V N 6.658 126.554 119.914 -0.031 0.000 2.384 86 V HA 0.386 4.506 4.120 -0.000 0.000 0.287 86 V C -0.073 175.920 176.094 -0.168 0.000 1.020 86 V CA -0.397 61.753 62.300 -0.250 0.000 0.850 86 V CB 1.603 32.988 31.823 -0.730 0.000 0.987 86 V HN 0.712 nan 8.190 nan 0.000 0.436 87 V N 5.173 124.948 119.914 -0.232 0.000 2.368 87 V HA 0.310 4.430 4.120 -0.000 0.000 0.266 87 V C 0.082 175.871 176.094 -0.507 0.000 1.045 87 V CA -0.367 61.732 62.300 -0.336 0.000 0.899 87 V CB 1.220 32.781 31.823 -0.437 0.000 1.006 87 V HN 0.946 nan 8.190 nan 0.000 0.470 88 Q N 4.936 124.490 119.800 -0.410 0.000 2.314 88 Q HA 0.458 4.798 4.340 -0.000 0.000 0.259 88 Q C -1.427 174.306 176.000 -0.444 0.000 0.951 88 Q CA -0.220 55.387 55.803 -0.326 0.000 0.909 88 Q CB 0.959 29.622 28.738 -0.124 0.000 1.236 88 Q HN 0.619 nan 8.270 nan 0.000 0.444 89 Y N 2.939 123.266 120.300 0.045 0.000 2.403 89 Y HA 0.553 5.103 4.550 -0.000 0.000 0.323 89 Y C 0.085 176.076 175.900 0.152 0.000 1.226 89 Y CA -0.968 57.176 58.100 0.075 0.000 1.235 89 Y CB 1.049 39.561 38.460 0.086 0.000 1.248 89 Y HN 0.476 nan 8.280 nan 0.000 0.489 90 I N 1.005 121.789 120.570 0.357 0.000 2.603 90 I HA 0.505 4.675 4.170 -0.000 0.000 0.300 90 I C 0.714 177.104 176.117 0.455 0.000 1.017 90 I CA -1.091 60.453 61.300 0.408 0.000 1.098 90 I CB 1.745 39.925 38.000 0.301 0.000 1.279 90 I HN 0.757 nan 8.210 nan 0.000 0.437 91 G N 2.715 111.877 108.800 0.602 0.000 2.667 91 G HA2 0.051 4.011 3.960 -0.000 0.000 0.250 91 G HA3 0.051 4.011 3.960 -0.000 0.000 0.250 91 G C -0.810 174.466 174.900 0.626 0.000 1.212 91 G CA -0.078 45.367 45.100 0.574 0.000 0.874 91 G HN 0.527 nan 8.290 nan 0.000 0.561 92 Y N 0.714 121.246 120.300 0.386 0.000 2.712 92 Y HA -0.028 4.522 4.550 -0.000 0.000 0.333 92 Y C 1.402 177.559 175.900 0.430 0.000 1.225 92 Y CA 1.309 59.605 58.100 0.328 0.000 1.499 92 Y CB 0.400 38.972 38.460 0.186 0.000 1.288 92 Y HN 0.705 nan 8.280 nan 0.000 0.575 93 N N 1.423 120.089 118.700 -0.056 0.000 2.828 93 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 93 N C -0.206 175.141 175.510 -0.273 0.000 1.044 93 N CA 1.125 54.147 53.050 -0.046 0.000 0.851 93 N CB -1.278 37.355 38.487 0.242 0.000 1.136 93 N HN 0.849 nan 8.380 nan 0.000 0.572 94 G N -1.799 106.784 108.800 -0.362 0.000 2.552 94 G HA2 0.801 4.761 3.960 -0.000 0.000 0.318 94 G HA3 0.801 4.761 3.960 -0.000 0.000 0.318 94 G C 0.295 174.917 174.900 -0.464 0.000 1.240 94 G CA 0.124 44.654 45.100 -0.948 0.000 1.002 94 G HN 0.411 nan 8.290 nan 0.000 0.493 95 G N -1.715 106.827 108.800 -0.429 0.000 2.663 95 G HA2 0.450 4.410 3.960 -0.000 0.000 0.299 95 G HA3 0.450 4.410 3.960 -0.000 0.000 0.299 95 G C 0.625 175.495 174.900 -0.051 0.000 1.372 95 G CA -0.100 44.872 45.100 -0.214 0.000 0.781 95 G HN 0.761 nan 8.290 nan 0.000 0.491 96 R N -0.507 119.956 120.500 -0.062 0.000 2.237 96 R HA 0.291 4.631 4.340 -0.000 0.000 0.219 96 R C 1.540 178.136 176.300 0.493 0.000 1.080 96 R CA 1.219 57.354 56.100 0.058 0.000 0.995 96 R CB -0.617 29.459 30.300 -0.373 0.000 0.875 96 R HN 1.705 nan 8.270 nan 0.000 0.462 97 G N 0.915 109.831 108.800 0.193 0.000 2.634 97 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.309 97 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.309 97 G C -0.252 174.709 174.900 0.103 0.000 1.265 97 G CA 0.635 45.765 45.100 0.050 0.000 0.998 97 G HN 0.280 nan 8.290 nan 0.000 0.551 98 F N 1.377 121.430 119.950 0.173 0.000 2.483 98 F HA 0.549 5.076 4.527 -0.000 0.000 0.329 98 F C -0.986 174.588 175.800 -0.376 0.000 1.064 98 F CA -1.523 56.391 58.000 -0.143 0.000 0.986 98 F CB 1.808 40.552 39.000 -0.426 0.000 1.218 98 F HN 0.136 nan 8.300 nan 0.000 0.484 99 P HA -0.221 nan 4.420 nan 0.000 0.216 99 P C 1.396 178.663 177.300 -0.056 0.000 1.150 99 P CA 1.844 64.600 63.100 -0.573 0.000 0.843 99 P CB -0.346 30.971 31.700 -0.638 0.000 0.787 100 H N -1.484 117.576 119.070 -0.017 0.000 2.561 100 H HA 0.004 4.560 4.556 -0.000 0.000 0.278 100 H C 0.588 175.900 175.328 -0.027 0.000 1.014 100 H CA 0.636 56.679 56.048 -0.007 0.000 1.211 100 H CB -0.643 29.086 29.762 -0.055 0.000 1.365 100 H HN 0.126 nan 8.280 nan 0.000 0.594 101 D N 0.338 120.553 120.400 -0.309 0.000 2.363 101 D HA -0.068 4.572 4.640 -0.000 0.000 0.226 101 D C -0.202 175.667 176.300 -0.719 0.000 1.020 101 D CA 0.477 54.156 54.000 -0.534 0.000 0.892 101 D CB -0.132 40.205 40.800 -0.772 0.000 0.900 101 D HN 0.625 nan 8.370 nan 0.000 0.531 102 W N 0.546 121.913 121.300 0.111 0.000 1.433 102 W HA 0.339 4.999 4.660 0.000 0.000 0.307 102 W C 1.021 177.644 176.519 0.172 0.000 0.846 102 W CA -0.373 57.071 57.345 0.164 0.000 2.535 102 W CB -0.306 29.264 29.460 0.183 0.000 1.570 102 W HN -0.205 nan 8.180 nan 0.000 0.544 103 L N 0.171 121.545 121.223 0.253 0.000 2.558 103 L HA 0.029 4.369 4.340 -0.000 0.000 0.225 103 L C 2.234 179.206 176.870 0.170 0.000 1.128 103 L CA 0.380 55.336 54.840 0.194 0.000 0.868 103 L CB -0.318 41.813 42.059 0.121 0.000 1.006 103 L HN 0.165 nan 8.230 nan 0.000 0.454 104 F N 0.557 120.521 119.950 0.024 0.000 2.026 104 F HA -0.254 4.273 4.527 0.000 0.000 0.296 104 F C 2.044 177.770 175.800 -0.124 0.000 1.133 104 F CA 1.894 59.811 58.000 -0.139 0.000 1.188 104 F CB -0.450 38.356 39.000 -0.324 0.000 0.968 104 F HN -0.031 nan 8.300 nan 0.000 0.476 105 W N 0.573 121.996 121.300 0.206 0.000 2.358 105 W HA -0.123 4.537 4.660 0.000 0.000 0.303 105 W C -0.392 176.176 176.519 0.082 0.000 1.208 105 W CA 1.130 58.513 57.345 0.063 0.000 1.274 105 W CB -2.032 27.522 29.460 0.156 0.000 1.138 105 W HN 0.092 nan 8.180 nan 0.000 0.515 106 P HA -0.131 nan 4.420 nan 0.000 0.216 106 P C 0.661 178.030 177.300 0.115 0.000 1.150 106 P CA 1.616 64.847 63.100 0.218 0.000 0.843 106 P CB -0.124 31.687 31.700 0.185 0.000 0.787 110 Y N 0.851 121.251 120.300 0.167 0.000 2.341 110 Y HA 0.609 5.159 4.550 0.000 0.000 0.337 110 Y C 0.997 176.977 175.900 0.134 0.000 1.014 110 Y CA -1.302 56.893 58.100 0.159 0.000 1.111 110 Y CB 1.185 39.780 38.460 0.225 0.000 1.194 110 Y HN -0.022 nan 8.280 nan 0.000 0.462 111 I N 2.796 123.479 120.570 0.187 0.000 2.752 111 I HA -0.083 4.087 4.170 -0.000 0.000 0.287 111 I C 0.025 176.239 176.117 0.162 0.000 1.188 111 I CA 0.450 61.824 61.300 0.123 0.000 1.427 111 I CB 0.236 38.253 38.000 0.028 0.000 1.365 111 I HN 0.557 nan 8.210 nan 0.000 0.585 112 C N 7.817 127.207 119.300 0.151 0.000 2.340 112 C HA 0.451 4.911 4.460 -0.000 0.000 0.323 112 C C -0.396 174.665 174.990 0.119 0.000 1.260 112 C CA -0.692 58.423 59.018 0.163 0.000 1.464 112 C CB 0.142 28.044 27.740 0.269 0.000 2.156 112 C HN 0.611 nan 8.230 nan 0.000 0.476 113 F N 7.054 126.954 119.950 -0.084 0.000 2.361 113 F HA 0.657 5.184 4.527 -0.000 0.000 0.364 113 F C -0.034 175.644 175.800 -0.203 0.000 1.120 113 F CA -0.237 57.693 58.000 -0.117 0.000 1.102 113 F CB 0.899 39.811 39.000 -0.147 0.000 1.183 113 F HN 0.449 nan 8.300 nan 0.000 0.476 117 T N 2.334 116.837 114.554 -0.085 0.000 2.743 117 T HA 0.414 4.764 4.350 -0.000 0.000 0.292 117 T C 0.071 174.682 174.700 -0.149 0.000 0.972 117 T CA -0.788 61.266 62.100 -0.077 0.000 0.967 117 T CB 0.453 69.284 68.868 -0.063 0.000 0.926 117 T HN 0.339 nan 8.240 nan 0.000 0.459 118 R N 2.158 122.581 120.500 -0.129 0.000 2.486 118 R HA 0.350 4.690 4.340 -0.000 0.000 0.303 118 R C 1.220 177.433 176.300 -0.144 0.000 0.958 118 R CA 0.569 56.591 56.100 -0.130 0.000 1.077 118 R CB -0.576 29.661 30.300 -0.105 0.000 0.921 118 R HN 0.856 nan 8.270 nan 0.000 0.406 119 G N 1.528 110.222 108.800 -0.178 0.000 2.225 119 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 119 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 119 G C 0.415 175.134 174.900 -0.303 0.000 0.988 119 G CA 0.592 45.592 45.100 -0.167 0.000 0.625 119 G HN 0.682 nan 8.290 nan 0.000 0.527 120 Q N -0.747 118.755 119.800 -0.497 0.000 2.986 120 Q HA 0.455 4.795 4.340 -0.000 0.000 0.310 120 Q C 1.763 177.590 176.000 -0.287 0.000 1.148 120 Q CA -0.037 55.417 55.803 -0.583 0.000 0.373 120 Q CB -0.387 27.910 28.738 -0.735 0.000 5.539 120 Q HN 1.370 nan 8.270 nan 0.000 0.325 121 G N 0.610 109.231 108.800 -0.298 0.000 2.341 121 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.292 121 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.292 121 G C 0.179 174.956 174.900 -0.204 0.000 1.021 121 G CA 0.769 45.708 45.100 -0.268 0.000 0.905 121 G HN 0.298 nan 8.290 nan 0.000 0.508 122 S N -2.068 113.534 115.700 -0.164 0.000 2.820 122 S HA 0.377 4.847 4.470 -0.000 0.000 0.265 122 S C 1.864 176.444 174.600 -0.034 0.000 1.043 122 S CA 0.717 58.868 58.200 -0.082 0.000 1.245 122 S CB 0.798 63.976 63.200 -0.036 0.000 1.187 122 S HN 0.973 nan 8.310 nan 0.000 0.673 123 G N 1.203 109.979 108.800 -0.041 0.000 2.692 123 G HA2 0.105 4.065 3.960 -0.000 0.000 0.209 123 G HA3 0.105 4.065 3.960 -0.000 0.000 0.209 123 G C 1.041 176.053 174.900 0.187 0.000 1.166 123 G CA 0.437 45.598 45.100 0.101 0.000 0.844 123 G HN 0.588 nan 8.290 nan 0.000 0.596 124 W N -1.575 119.753 121.300 0.047 0.000 2.661 124 W HA 0.626 5.286 4.660 0.000 0.000 0.288 124 W C -0.924 175.624 176.519 0.048 0.000 1.014 124 W CA -0.222 57.152 57.345 0.048 0.000 1.396 124 W CB 0.448 29.939 29.460 0.052 0.000 0.963 124 W HN 0.056 nan 8.180 nan 0.000 0.584 125 L N 3.005 123.926 121.223 -0.504 0.000 2.513 125 L HA 0.371 4.711 4.340 -0.000 0.000 0.261 125 L C -0.055 176.591 176.870 -0.374 0.000 0.945 125 L CA -1.302 53.291 54.840 -0.413 0.000 0.848 125 L CB 1.853 43.515 42.059 -0.661 0.000 1.334 125 L HN 0.078 nan 8.230 nan 0.000 0.407 126 K N 2.370 122.634 120.400 -0.227 0.000 2.258 126 K HA 0.753 5.073 4.320 -0.000 0.000 0.264 126 K C -0.097 176.372 176.600 -0.217 0.000 1.007 126 K CA -0.131 56.032 56.287 -0.207 0.000 0.941 126 K CB 0.925 33.313 32.500 -0.187 0.000 0.966 126 K HN 0.695 nan 8.250 nan 0.000 0.480 127 G N 0.370 109.049 108.800 -0.201 0.000 2.680 127 G HA2 0.309 4.269 3.960 -0.000 0.000 0.290 127 G HA3 0.309 4.269 3.960 -0.000 0.000 0.290 127 G C -0.929 173.861 174.900 -0.184 0.000 1.355 127 G CA -0.694 44.286 45.100 -0.201 0.000 0.903 127 G HN 0.715 nan 8.290 nan 0.000 0.474 128 D N -0.442 119.838 120.400 -0.200 0.000 2.520 128 D HA 0.122 4.762 4.640 -0.000 0.000 0.223 128 D C 0.068 176.261 176.300 -0.177 0.000 1.186 128 D CA 0.381 54.271 54.000 -0.183 0.000 0.821 128 D CB 1.279 41.956 40.800 -0.204 0.000 1.072 128 D HN 0.248 nan 8.370 nan 0.000 0.518 129 T N 3.585 118.028 114.554 -0.186 0.000 2.771 129 T HA 0.371 4.721 4.350 -0.000 0.000 0.281 129 T C -2.450 172.142 174.700 -0.179 0.000 0.982 129 T CA -1.271 60.725 62.100 -0.174 0.000 0.978 129 T CB 2.610 71.373 68.868 -0.176 0.000 0.930 129 T HN -0.073 nan 8.240 nan 0.000 0.447 130 P HA 0.332 nan 4.420 nan 0.000 0.276 130 P C -0.562 176.563 177.300 -0.292 0.000 1.252 130 P CA -0.477 62.447 63.100 -0.294 0.000 0.802 130 P CB 0.843 32.273 31.700 -0.451 0.000 1.035 131 D N -0.108 120.139 120.400 -0.255 0.000 2.348 131 D HA 0.277 4.917 4.640 -0.000 0.000 0.249 131 D C -1.192 174.919 176.300 -0.315 0.000 1.110 131 D CA -0.061 53.851 54.000 -0.147 0.000 0.967 131 D CB 0.252 41.049 40.800 -0.005 0.000 1.139 131 D HN 0.202 nan 8.370 nan 0.000 0.466 132 Y N 1.069 121.347 120.300 -0.036 0.000 2.333 132 Y HA 0.318 4.868 4.550 0.000 0.000 0.324 132 Y C -1.924 173.967 175.900 -0.015 0.000 1.033 132 Y CA -1.959 56.127 58.100 -0.024 0.000 1.224 132 Y CB 1.732 40.178 38.460 -0.024 0.000 1.120 132 Y HN 0.182 nan 8.280 nan 0.000 0.457 133 P HA 0.048 nan 4.420 nan 0.000 0.272 133 P C -0.397 176.950 177.300 0.079 0.000 1.223 133 P CA -0.267 62.868 63.100 0.060 0.000 0.784 133 P CB 1.205 32.922 31.700 0.029 0.000 0.923 134 E N 1.752 121.988 120.200 0.060 0.000 1.795 134 E HA 0.195 4.545 4.350 -0.000 0.000 0.261 134 E C 1.414 178.041 176.600 0.046 0.000 1.238 134 E CA 0.449 56.890 56.400 0.068 0.000 1.001 134 E CB -0.785 28.958 29.700 0.072 0.000 1.065 134 E HN 0.756 nan 8.360 nan 0.000 0.418 135 G N 5.486 114.313 108.800 0.046 0.000 2.602 135 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.310 135 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.310 135 G C -1.877 173.038 174.900 0.025 0.000 1.183 135 G CA -0.222 44.898 45.100 0.033 0.000 0.979 135 G HN 0.513 nan 8.290 nan 0.000 0.545 136 P HA 0.537 nan 4.420 nan 0.000 0.275 136 P C -0.394 176.914 177.300 0.013 0.000 1.227 136 P CA -0.319 62.790 63.100 0.015 0.000 0.781 136 P CB 1.435 33.144 31.700 0.015 0.000 0.906 137 V N 3.658 123.576 119.914 0.006 0.000 2.304 137 V HA 0.087 4.207 4.120 -0.000 0.000 0.262 137 V C 0.510 176.608 176.094 0.008 0.000 1.061 137 V CA -0.435 61.866 62.300 0.001 0.000 0.872 137 V CB -0.074 31.741 31.823 -0.013 0.000 1.077 137 V HN 0.507 nan 8.190 nan 0.000 0.480 138 D N 5.763 126.173 120.400 0.017 0.000 2.390 138 D HA 0.151 4.791 4.640 -0.000 0.000 0.236 138 D C -2.072 174.258 176.300 0.050 0.000 1.189 138 D CA -0.941 53.078 54.000 0.031 0.000 0.887 138 D CB 0.467 41.287 40.800 0.032 0.000 1.198 138 D HN 0.301 nan 8.370 nan 0.000 0.444 139 P HA -0.031 nan 4.420 nan 0.000 0.261 139 P C -0.615 176.804 177.300 0.197 0.000 1.165 139 P CA 0.613 63.782 63.100 0.115 0.000 0.759 139 P CB 0.202 31.987 31.700 0.140 0.000 0.772 140 Q N 1.777 121.697 119.800 0.199 0.000 2.511 140 Q HA 0.443 4.783 4.340 -0.000 0.000 0.289 140 Q C -1.531 174.632 176.000 0.271 0.000 1.021 140 Q CA -1.111 54.866 55.803 0.289 0.000 0.785 140 Q CB 0.871 29.677 28.738 0.114 0.000 1.472 140 Q HN 0.267 nan 8.270 nan 0.000 0.411 141 Y N 1.571 122.037 120.300 0.276 0.000 2.309 141 Y HA 0.348 4.898 4.550 -0.000 0.000 0.327 141 Y C -2.169 173.769 175.900 0.063 0.000 1.172 141 Y CA -1.713 56.496 58.100 0.181 0.000 1.280 141 Y CB 1.063 39.671 38.460 0.247 0.000 1.234 141 Y HN 0.524 nan 8.280 nan 0.000 0.512 142 P HA 0.148 nan 4.420 nan 0.000 0.260 142 P C -0.100 177.143 177.300 -0.095 0.000 1.172 142 P CA 1.697 64.621 63.100 -0.293 0.000 0.760 142 P CB 0.083 31.554 31.700 -0.381 0.000 0.773 143 G N 1.604 110.213 108.800 -0.319 0.000 2.362 143 G HA2 0.025 3.985 3.960 -0.000 0.000 0.517 143 G HA3 0.025 3.985 3.960 -0.000 0.000 0.517 143 G C -1.200 173.230 174.900 -0.783 0.000 1.256 143 G CA -0.969 43.843 45.100 -0.480 0.000 1.027 143 G HN 0.272 nan 8.290 nan 0.000 0.491 147 R N 1.790 122.290 120.500 0.000 0.000 2.402 147 R HA 0.462 4.802 4.340 -0.000 0.000 0.331 147 R C 1.441 177.768 176.300 0.045 0.000 1.040 147 R CA 1.494 57.566 56.100 -0.046 0.000 0.980 147 R CB -0.774 29.424 30.300 -0.170 0.000 0.967 147 R HN 0.782 nan 8.270 nan 0.000 0.440 148 G N 4.347 113.170 108.800 0.038 0.000 2.147 148 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 148 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 148 G C 0.469 175.421 174.900 0.088 0.000 1.005 148 G CA 0.225 45.364 45.100 0.064 0.000 0.713 148 G HN 0.724 nan 8.290 nan 0.000 0.515 149 I N -0.091 120.461 120.570 -0.031 0.000 3.001 149 I HA 0.114 4.284 4.170 -0.000 0.000 0.268 149 I C 2.219 178.164 176.117 -0.288 0.000 1.267 149 I CA 0.601 61.721 61.300 -0.300 0.000 1.472 149 I CB 0.012 37.687 38.000 -0.543 0.000 1.089 149 I HN 0.347 nan 8.210 nan 0.000 0.468 150 L N 0.140 121.269 121.223 -0.157 0.000 2.610 150 L HA 0.045 4.385 4.340 -0.000 0.000 0.232 150 L C -0.137 176.693 176.870 -0.066 0.000 1.149 150 L CA 0.358 55.143 54.840 -0.092 0.000 0.872 150 L CB -0.396 41.645 42.059 -0.031 0.000 0.992 150 L HN 0.251 nan 8.230 nan 0.000 0.447 151 D N -1.340 119.019 120.400 -0.068 0.000 2.931 151 D HA 0.144 4.784 4.640 -0.000 0.000 0.215 151 D C -2.137 174.133 176.300 -0.050 0.000 1.297 151 D CA -1.452 52.513 54.000 -0.059 0.000 0.892 151 D CB 2.053 42.836 40.800 -0.029 0.000 1.642 151 D HN -0.342 nan 8.370 nan 0.000 0.560 152 P HA -0.126 nan 4.420 nan 0.000 0.218 152 P C 1.103 178.480 177.300 0.129 0.000 1.148 152 P CA 0.836 63.885 63.100 -0.084 0.000 0.822 152 P CB 0.461 31.567 31.700 -0.990 0.000 0.784 153 R N -0.236 120.304 120.500 0.066 0.000 2.148 153 R HA -0.028 4.312 4.340 -0.000 0.000 0.227 153 R C 2.087 178.447 176.300 0.099 0.000 1.103 153 R CA 1.869 58.063 56.100 0.156 0.000 0.983 153 R CB -0.761 29.596 30.300 0.096 0.000 0.874 153 R HN 0.347 nan 8.270 nan 0.000 0.451 154 T N -3.341 111.253 114.554 0.068 0.000 3.086 154 T HA 0.020 4.370 4.350 -0.000 0.000 0.250 154 T C 0.254 174.972 174.700 0.031 0.000 1.074 154 T CA -0.312 61.810 62.100 0.037 0.000 0.988 154 T CB -0.093 68.794 68.868 0.032 0.000 0.988 154 T HN 0.012 nan 8.240 nan 0.000 0.530 155 Y N 2.205 122.430 120.300 -0.126 0.000 2.425 155 Y HA 0.255 4.805 4.550 -0.000 0.000 0.331 155 Y C 1.294 177.013 175.900 -0.300 0.000 1.157 155 Y CA -2.327 55.629 58.100 -0.241 0.000 1.372 155 Y CB 0.338 38.541 38.460 -0.428 0.000 1.253 155 Y HN 0.177 nan 8.280 nan 0.000 0.536 156 Y N 4.906 124.658 120.300 -0.914 0.000 2.102 156 Y HA -0.377 4.173 4.550 0.000 0.000 0.280 156 Y C 1.250 176.593 175.900 -0.929 0.000 1.178 156 Y CA 2.335 59.914 58.100 -0.869 0.000 1.146 156 Y CB -0.651 37.276 38.460 -0.888 0.000 0.968 156 Y HN 0.749 nan 8.280 nan 0.000 0.504 157 Y N 0.055 119.576 120.300 -1.299 0.000 2.561 157 Y HA -0.026 4.524 4.550 -0.000 0.000 0.291 157 Y C 2.643 178.040 175.900 -0.838 0.000 1.141 157 Y CA 1.079 58.476 58.100 -1.173 0.000 1.303 157 Y CB -0.479 37.296 38.460 -1.141 0.000 1.015 157 Y HN 0.109 nan 8.280 nan 0.000 0.547 158 R N 0.647 120.909 120.500 -0.397 0.000 2.091 158 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 158 R C 2.025 178.238 176.300 -0.145 0.000 1.136 158 R CA 1.590 57.738 56.100 0.080 0.000 0.959 158 R CB 0.020 30.344 30.300 0.040 0.000 0.856 158 R HN 0.310 nan 8.270 nan 0.000 0.437 159 R N -0.428 119.732 120.500 -0.566 0.000 2.062 159 R HA -0.026 4.314 4.340 -0.000 0.000 0.226 159 R C 2.360 178.488 176.300 -0.286 0.000 1.125 159 R CA 1.302 57.002 56.100 -0.666 0.000 0.966 159 R CB -0.358 29.460 30.300 -0.803 0.000 0.861 159 R HN 0.072 nan 8.270 nan 0.000 0.433 160 V N 1.158 120.818 119.914 -0.424 0.000 2.287 160 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 160 V C 2.202 178.382 176.094 0.143 0.000 1.053 160 V CA 1.730 63.910 62.300 -0.200 0.000 1.027 160 V CB -0.581 31.050 31.823 -0.320 0.000 0.646 160 V HN 0.128 nan 8.190 nan 0.000 0.447 161 F N 0.964 120.933 119.950 0.033 0.000 2.134 161 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 161 F C 2.655 178.479 175.800 0.039 0.000 1.097 161 F CA 1.676 59.685 58.000 0.015 0.000 1.264 161 F CB -1.826 37.243 39.000 0.114 0.000 1.001 161 F HN 0.159 nan 8.300 nan 0.000 0.479 162 T N -0.302 114.471 114.554 0.365 0.000 2.737 162 T HA -0.158 4.192 4.350 -0.000 0.000 0.265 162 T C 1.520 176.361 174.700 0.234 0.000 1.038 162 T CA 1.558 63.846 62.100 0.313 0.000 1.144 162 T CB -0.342 68.781 68.868 0.425 0.000 0.866 162 T HN 0.101 nan 8.240 nan 0.000 0.434 163 D N 1.569 122.098 120.400 0.215 0.000 2.116 163 D HA -0.093 4.547 4.640 -0.000 0.000 0.193 163 D C 2.310 178.808 176.300 0.331 0.000 0.998 163 D CA 1.427 55.582 54.000 0.258 0.000 0.836 163 D CB -0.488 40.411 40.800 0.166 0.000 0.951 163 D HN 0.430 nan 8.370 nan 0.000 0.449 164 A N 0.473 123.404 122.820 0.186 0.000 1.930 164 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 164 A C 2.538 180.158 177.584 0.060 0.000 1.175 164 A CA 0.940 53.035 52.037 0.097 0.000 0.627 164 A CB -0.593 18.192 19.000 -0.358 0.000 0.815 164 A HN 0.149 nan 8.150 nan 0.000 0.443 165 V N 0.329 120.254 119.914 0.019 0.000 2.343 165 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 165 V C 2.641 178.740 176.094 0.008 0.000 1.051 165 V CA 1.957 64.255 62.300 -0.003 0.000 1.036 165 V CB -0.725 31.102 31.823 0.005 0.000 0.654 165 V HN 0.479 nan 8.190 nan 0.000 0.451 166 R N 0.089 120.640 120.500 0.085 0.000 2.148 166 R HA 0.062 4.402 4.340 -0.000 0.000 0.223 166 R C 2.344 178.529 176.300 -0.192 0.000 1.088 166 R CA 1.223 57.372 56.100 0.082 0.000 0.985 166 R CB -0.802 29.673 30.300 0.292 0.000 0.880 166 R HN 0.527 nan 8.270 nan 0.000 0.451 167 A N 0.996 123.621 122.820 -0.325 0.000 1.933 167 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 167 A C 2.396 179.440 177.584 -0.899 0.000 1.175 167 A CA 1.437 52.893 52.037 -0.968 0.000 0.628 167 A CB -0.479 18.247 19.000 -0.456 0.000 0.814 167 A HN 0.087 nan 8.150 nan 0.000 0.444 168 V N 0.354 119.999 119.914 -0.448 0.000 2.407 168 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 168 V C 2.489 178.407 176.094 -0.294 0.000 1.055 168 V CA 2.031 64.121 62.300 -0.351 0.000 1.049 168 V CB -0.756 30.970 31.823 -0.162 0.000 0.662 168 V HN 0.523 nan 8.190 nan 0.000 0.455 169 E N 0.611 120.676 120.200 -0.225 0.000 2.077 169 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 169 E C 2.397 178.920 176.600 -0.128 0.000 0.989 169 E CA 1.527 57.850 56.400 -0.129 0.000 0.800 169 E CB -0.511 29.153 29.700 -0.060 0.000 0.746 169 E HN 0.582 nan 8.360 nan 0.000 0.452 170 A N 1.708 124.377 122.820 -0.251 0.000 1.902 170 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 170 A C 2.467 180.104 177.584 0.089 0.000 1.181 170 A CA 2.066 54.038 52.037 -0.110 0.000 0.623 170 A CB -0.651 18.170 19.000 -0.299 0.000 0.818 170 A HN 0.267 nan 8.150 nan 0.000 0.443 171 A N 0.054 122.701 122.820 -0.289 0.000 1.883 171 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 171 A C 2.517 180.104 177.584 0.005 0.000 1.186 171 A CA 2.418 54.390 52.037 -0.108 0.000 0.624 171 A CB -1.171 17.586 19.000 -0.404 0.000 0.822 171 A HN 1.197 nan 8.150 nan 0.000 0.444 172 A N 0.075 122.858 122.820 -0.061 0.000 2.024 172 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 172 A C 2.416 180.011 177.584 0.019 0.000 1.164 172 A CA 2.285 54.305 52.037 -0.029 0.000 0.643 172 A CB -0.875 18.094 19.000 -0.052 0.000 0.806 172 A HN 1.118 nan 8.150 nan 0.000 0.451 173 S N -1.689 114.059 115.700 0.080 0.000 2.489 173 S HA 0.067 4.537 4.470 -0.000 0.000 0.228 173 S C 0.458 175.114 174.600 0.094 0.000 0.995 173 S CA -0.189 58.079 58.200 0.112 0.000 0.934 173 S CB -0.518 62.798 63.200 0.194 0.000 0.771 173 S HN 0.346 nan 8.310 nan 0.000 0.522 174 F N 3.579 123.447 119.950 -0.138 0.000 2.467 174 F HA 0.400 4.927 4.527 0.000 0.000 0.362 174 F C -1.808 173.843 175.800 -0.248 0.000 1.090 174 F CA -2.333 55.425 58.000 -0.404 0.000 1.202 174 F CB 1.115 39.670 39.000 -0.742 0.000 1.113 174 F HN -0.020 nan 8.300 nan 0.000 0.541 175 P HA -0.181 nan 4.420 nan 0.000 0.217 175 P C 0.622 177.733 177.300 -0.315 0.000 1.150 175 P CA 1.631 64.462 63.100 -0.448 0.000 0.832 175 P CB 0.075 31.481 31.700 -0.491 0.000 0.787 176 Q N -1.001 118.585 119.800 -0.357 0.000 2.482 176 Q HA 0.056 4.396 4.340 -0.000 0.000 0.209 176 Q C 0.056 176.077 176.000 0.034 0.000 0.961 176 Q CA 0.119 55.880 55.803 -0.070 0.000 0.945 176 Q CB -0.074 28.706 28.738 0.069 0.000 1.012 176 Q HN 0.114 nan 8.270 nan 0.000 0.515 177 V N 2.371 122.320 119.914 0.058 0.000 2.488 177 V HA 0.007 4.127 4.120 -0.000 0.000 0.277 177 V C 0.016 176.083 176.094 -0.044 0.000 1.046 177 V CA -0.504 61.811 62.300 0.025 0.000 0.986 177 V CB 1.088 32.939 31.823 0.046 0.000 0.989 177 V HN 0.124 nan 8.190 nan 0.000 0.475 178 D N 4.330 124.684 120.400 -0.077 0.000 2.352 178 D HA 0.102 4.742 4.640 -0.000 0.000 0.245 178 D C 1.059 177.284 176.300 -0.126 0.000 1.224 178 D CA 0.132 54.064 54.000 -0.113 0.000 0.879 178 D CB 1.201 41.908 40.800 -0.155 0.000 1.057 178 D HN 0.590 nan 8.370 nan 0.000 0.491 179 Q N 2.209 121.949 119.800 -0.100 0.000 2.436 179 Q HA -0.085 4.255 4.340 -0.000 0.000 0.209 179 Q C 0.655 176.592 176.000 -0.104 0.000 0.965 179 Q CA 0.643 56.393 55.803 -0.089 0.000 0.910 179 Q CB 0.463 29.163 28.738 -0.063 0.000 0.980 179 Q HN 0.494 nan 8.270 nan 0.000 0.491 180 E N 0.426 120.542 120.200 -0.140 0.000 2.481 180 E HA 0.015 4.365 4.350 -0.000 0.000 0.195 180 E C 0.338 176.751 176.600 -0.311 0.000 1.047 180 E CA 0.425 56.728 56.400 -0.161 0.000 0.867 180 E CB 0.343 29.957 29.700 -0.143 0.000 0.858 180 E HN 0.203 nan 8.360 nan 0.000 0.513 181 R N 0.472 120.735 120.500 -0.395 0.000 2.795 181 R HA 0.381 4.721 4.340 -0.000 0.000 0.320 181 R C -0.329 175.816 176.300 -0.259 0.000 1.223 181 R CA -0.144 55.530 56.100 -0.710 0.000 1.305 181 R CB 0.494 30.209 30.300 -0.975 0.000 1.318 181 R HN -0.038 nan 8.270 nan 0.000 0.636 182 I N 1.491 122.003 120.570 -0.097 0.000 2.304 182 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 182 I C -0.026 176.123 176.117 0.053 0.000 1.018 182 I CA -0.820 60.465 61.300 -0.025 0.000 1.260 182 I CB 1.642 39.608 38.000 -0.057 0.000 1.390 182 I HN -0.150 nan 8.210 nan 0.000 0.475 183 V N 7.223 127.158 119.914 0.036 0.000 2.547 183 V HA 0.484 4.604 4.120 -0.000 0.000 0.299 183 V C 0.048 176.093 176.094 -0.081 0.000 1.040 183 V CA -0.714 61.595 62.300 0.015 0.000 0.913 183 V CB 1.866 33.656 31.823 -0.056 0.000 0.992 183 V HN 0.543 nan 8.190 nan 0.000 0.449 184 I N 1.646 122.188 120.570 -0.046 0.000 2.441 184 I HA 0.990 5.160 4.170 -0.000 0.000 0.295 184 I C -0.140 175.954 176.117 -0.038 0.000 0.994 184 I CA -0.604 60.675 61.300 -0.036 0.000 1.144 184 I CB 1.785 39.842 38.000 0.096 0.000 1.314 184 I HN 0.639 nan 8.210 nan 0.000 0.445 185 A N 3.951 126.743 122.820 -0.047 0.000 2.486 185 A HA 1.007 5.327 4.320 -0.000 0.000 0.300 185 A C -0.411 177.235 177.584 0.103 0.000 1.048 185 A CA -0.222 51.809 52.037 -0.010 0.000 0.696 185 A CB 1.721 20.685 19.000 -0.061 0.000 1.278 185 A HN 1.315 nan 8.150 nan 0.000 0.405 186 G N -0.630 108.236 108.800 0.111 0.000 2.489 186 G HA2 0.649 4.609 3.960 -0.000 0.000 0.291 186 G HA3 0.649 4.609 3.960 -0.000 0.000 0.291 186 G C -0.530 174.435 174.900 0.109 0.000 1.487 186 G CA 0.222 45.423 45.100 0.170 0.000 0.795 186 G HN 1.507 nan 8.290 nan 0.000 0.513 187 G N -0.761 108.119 108.800 0.134 0.000 2.416 187 G HA2 0.679 4.639 3.960 -0.000 0.000 0.329 187 G HA3 0.679 4.639 3.960 -0.000 0.000 0.329 187 G C 0.532 175.517 174.900 0.142 0.000 1.173 187 G CA 1.108 46.255 45.100 0.077 0.000 0.929 187 G HN 2.079 nan 8.290 nan 0.000 0.475 188 S N 0.420 116.215 115.700 0.158 0.000 4.139 188 S HA -0.394 4.076 4.470 -0.000 0.000 0.603 188 S C 2.001 176.812 174.600 0.352 0.000 1.897 188 S CA 2.075 60.437 58.200 0.271 0.000 4.241 188 S CB -1.614 61.744 63.200 0.263 0.000 0.221 188 S HN 1.108 nan 8.310 nan 0.000 0.488 189 Q N 1.078 121.108 119.800 0.384 0.000 2.112 189 Q HA -0.092 4.248 4.340 -0.000 0.000 0.206 189 Q C 2.198 178.428 176.000 0.384 0.000 0.987 189 Q CA 2.365 58.484 55.803 0.527 0.000 0.858 189 Q CB -1.185 27.922 28.738 0.614 0.000 0.905 189 Q HN 0.827 nan 8.270 nan 0.000 0.420 190 G N -0.314 108.690 108.800 0.340 0.000 2.442 190 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 190 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 190 G C 1.280 176.310 174.900 0.218 0.000 1.141 190 G CA 0.710 45.999 45.100 0.314 0.000 0.763 190 G HN 0.537 nan 8.290 nan 0.000 0.554 191 G N 0.615 109.517 108.800 0.170 0.000 2.403 191 G HA2 0.123 4.083 3.960 -0.000 0.000 0.216 191 G HA3 0.123 4.083 3.960 -0.000 0.000 0.216 191 G C 1.740 176.669 174.900 0.049 0.000 1.154 191 G CA 1.249 46.394 45.100 0.075 0.000 0.784 191 G HN 0.547 nan 8.290 nan 0.000 0.538 192 G N 1.094 109.969 108.800 0.125 0.000 2.418 192 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 192 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 192 G C 1.761 176.601 174.900 -0.100 0.000 1.158 192 G CA 0.776 45.927 45.100 0.086 0.000 0.771 192 G HN 0.426 nan 8.290 nan 0.000 0.545 193 I N 1.401 121.920 120.570 -0.085 0.000 2.179 193 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 193 I C 3.299 179.081 176.117 -0.558 0.000 1.088 193 I CA 1.081 62.160 61.300 -0.369 0.000 1.357 193 I CB -0.210 37.633 38.000 -0.263 0.000 1.051 193 I HN 0.238 nan 8.210 nan 0.000 0.409 194 A N 0.448 123.096 122.820 -0.285 0.000 1.933 194 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 194 A C 2.234 179.692 177.584 -0.210 0.000 1.175 194 A CA 1.466 53.413 52.037 -0.150 0.000 0.628 194 A CB -0.780 18.254 19.000 0.056 0.000 0.814 194 A HN 0.361 nan 8.150 nan 0.000 0.444 195 L N -0.211 120.890 121.223 -0.204 0.000 2.017 195 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 195 L C 2.776 179.466 176.870 -0.301 0.000 1.073 195 L CA 2.101 56.871 54.840 -0.117 0.000 0.745 195 L CB -0.953 41.120 42.059 0.023 0.000 0.894 195 L HN 0.375 nan 8.230 nan 0.000 0.432 196 A N -1.231 121.146 122.820 -0.738 0.000 1.883 196 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 196 A C 2.267 179.250 177.584 -1.002 0.000 1.186 196 A CA 2.266 53.365 52.037 -1.562 0.000 0.624 196 A CB -1.160 16.466 19.000 -2.289 0.000 0.822 196 A HN 0.298 nan 8.150 nan 0.000 0.444 197 V N 0.998 120.510 119.914 -0.669 0.000 2.490 197 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 197 V C 2.931 178.896 176.094 -0.216 0.000 1.061 197 V CA 2.230 64.295 62.300 -0.391 0.000 1.064 197 V CB -0.953 30.701 31.823 -0.280 0.000 0.670 197 V HN 0.840 nan 8.190 nan 0.000 0.461 198 S N 0.992 116.602 115.700 -0.151 0.000 2.419 198 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 198 S C 1.899 176.486 174.600 -0.021 0.000 1.016 198 S CA 1.387 59.580 58.200 -0.012 0.000 0.974 198 S CB -0.289 62.985 63.200 0.125 0.000 0.786 198 S HN 0.579 nan 8.310 nan 0.000 0.492 199 A N 0.833 123.600 122.820 -0.088 0.000 1.997 199 A HA 0.498 4.818 4.320 -0.000 0.000 0.212 199 A C 2.116 179.671 177.584 -0.048 0.000 1.178 199 A CA 0.415 52.437 52.037 -0.026 0.000 0.698 199 A CB -0.285 18.779 19.000 0.107 0.000 0.842 199 A HN 0.516 nan 8.150 nan 0.000 0.458 200 L N -1.102 120.027 121.223 -0.158 0.000 2.408 200 L HA 0.153 4.493 4.340 -0.000 0.000 0.215 200 L C 1.271 178.100 176.870 -0.068 0.000 1.081 200 L CA 0.203 54.967 54.840 -0.127 0.000 0.840 200 L CB 0.131 42.025 42.059 -0.274 0.000 1.002 200 L HN 0.294 nan 8.230 nan 0.000 0.468 201 S N -0.054 115.598 115.700 -0.079 0.000 2.565 201 S HA 0.170 4.640 4.470 -0.000 0.000 0.274 201 S C 0.924 175.513 174.600 -0.018 0.000 1.309 201 S CA -0.515 57.659 58.200 -0.044 0.000 1.043 201 S CB 0.797 63.967 63.200 -0.049 0.000 0.939 201 S HN 0.057 nan 8.310 nan 0.000 0.504 202 K N 2.989 123.384 120.400 -0.008 0.000 2.367 202 K HA 0.207 4.527 4.320 -0.000 0.000 0.194 202 K C 1.001 177.599 176.600 -0.003 0.000 1.027 202 K CA 0.166 56.453 56.287 0.000 0.000 1.075 202 K CB 0.195 32.699 32.500 0.006 0.000 0.845 202 K HN 0.515 nan 8.250 nan 0.000 0.529 203 K N 0.544 120.936 120.400 -0.014 0.000 2.334 203 K HA 0.173 4.493 4.320 -0.000 0.000 0.195 203 K C 0.792 177.384 176.600 -0.014 0.000 1.045 203 K CA 0.058 56.333 56.287 -0.021 0.000 1.004 203 K CB 0.521 32.996 32.500 -0.041 0.000 0.837 203 K HN -0.031 nan 8.250 nan 0.000 0.510 204 A N 1.978 124.795 122.820 -0.005 0.000 2.425 204 A HA 0.153 4.473 4.320 -0.000 0.000 0.249 204 A C 0.804 178.420 177.584 0.054 0.000 1.084 204 A CA 0.072 52.119 52.037 0.015 0.000 0.781 204 A CB 0.465 19.476 19.000 0.018 0.000 1.019 204 A HN -0.025 nan 8.150 nan 0.000 0.490 205 K N 0.304 120.759 120.400 0.092 0.000 2.399 205 K HA 0.413 4.733 4.320 -0.000 0.000 0.196 205 K C 0.277 177.003 176.600 0.210 0.000 1.103 205 K CA 1.135 57.514 56.287 0.154 0.000 0.986 205 K CB 0.693 33.297 32.500 0.174 0.000 0.952 205 K HN 0.859 nan 8.250 nan 0.000 0.541 206 A N 0.945 123.881 122.820 0.193 0.000 2.594 206 A HA 0.625 4.945 4.320 -0.000 0.000 0.295 206 A C -1.950 175.701 177.584 0.112 0.000 1.071 206 A CA -0.723 51.419 52.037 0.174 0.000 0.685 206 A CB 1.363 20.456 19.000 0.155 0.000 1.285 206 A HN 0.059 nan 8.150 nan 0.000 0.405 207 L N 1.486 122.761 121.223 0.086 0.000 2.356 207 L HA 0.739 5.079 4.340 -0.000 0.000 0.277 207 L C -1.469 175.314 176.870 -0.145 0.000 0.996 207 L CA -0.372 54.444 54.840 -0.039 0.000 0.822 207 L CB 1.170 43.177 42.059 -0.087 0.000 1.256 207 L HN 0.576 nan 8.230 nan 0.000 0.413 208 L N 5.606 126.735 121.223 -0.155 0.000 2.280 208 L HA 0.483 4.823 4.340 -0.000 0.000 0.287 208 L C -0.688 176.032 176.870 -0.249 0.000 1.023 208 L CA -0.423 54.296 54.840 -0.201 0.000 0.819 208 L CB 1.481 43.495 42.059 -0.076 0.000 1.212 208 L HN 0.689 nan 8.230 nan 0.000 0.420 209 C N 3.191 122.231 119.300 -0.434 0.000 2.437 209 C HA 0.430 4.890 4.460 -0.000 0.000 0.307 209 C C -0.576 174.228 174.990 -0.310 0.000 1.093 209 C CA -0.630 58.090 59.018 -0.497 0.000 1.463 209 C CB 0.046 27.117 27.740 -1.116 0.000 1.926 209 C HN 0.675 nan 8.230 nan 0.000 0.420 210 D N 3.473 123.801 120.400 -0.121 0.000 2.193 210 D HA 0.302 4.942 4.640 -0.000 0.000 0.244 210 D C 0.809 177.118 176.300 0.014 0.000 1.064 210 D CA 0.316 54.289 54.000 -0.045 0.000 0.845 210 D CB 1.954 42.727 40.800 -0.045 0.000 1.148 210 D HN 1.044 nan 8.370 nan 0.000 0.464 211 V N 0.334 120.278 119.914 0.049 0.000 5.404 211 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 211 V C -2.365 173.854 176.094 0.208 0.000 0.682 211 V CA -0.638 61.732 62.300 0.117 0.000 0.608 211 V CB -2.026 29.824 31.823 0.045 0.000 0.311 211 V HN 0.478 nan 8.190 nan 0.000 0.680 212 P HA 0.309 nan 4.420 nan 0.000 0.268 212 P C -0.316 177.185 177.300 0.335 0.000 1.204 212 P CA 0.030 63.273 63.100 0.238 0.000 0.768 212 P CB 1.136 32.959 31.700 0.205 0.000 0.842 213 F N 4.559 124.592 119.950 0.139 0.000 2.410 213 F HA 0.370 4.897 4.527 -0.000 0.000 0.324 213 F C 0.937 176.797 175.800 0.099 0.000 1.093 213 F CA -0.882 57.168 58.000 0.084 0.000 1.028 213 F CB 0.349 39.356 39.000 0.011 0.000 1.309 213 F HN 0.246 nan 8.300 nan 0.000 0.499 214 L N 1.550 122.392 121.223 -0.635 0.000 3.598 214 L HA -0.276 4.064 4.340 -0.000 0.000 0.422 214 L C -1.203 175.396 176.870 -0.451 0.000 1.262 214 L CA -0.225 54.323 54.840 -0.487 0.000 0.889 214 L CB -2.533 39.479 42.059 -0.079 0.000 1.857 214 L HN 0.510 nan 8.230 nan 0.000 0.858 215 C N -0.309 118.759 119.300 -0.388 0.000 2.431 215 C HA 0.588 5.048 4.460 -0.000 0.000 0.321 215 C C 1.031 175.917 174.990 -0.173 0.000 1.202 215 C CA -0.492 58.421 59.018 -0.175 0.000 1.398 215 C CB 1.119 28.920 27.740 0.103 0.000 2.047 215 C HN 0.580 nan 8.230 nan 0.000 0.465 216 H N 1.688 120.620 119.070 -0.230 0.000 2.748 216 H HA -0.159 4.397 4.556 0.000 0.000 0.322 216 H C 0.328 175.601 175.328 -0.092 0.000 1.208 216 H CA 0.226 56.228 56.048 -0.076 0.000 1.151 216 H CB -1.426 28.350 29.762 0.024 0.000 1.505 216 H HN 0.751 nan 8.280 nan 0.000 0.429 217 F N 0.583 120.653 119.950 0.200 0.000 2.120 217 F HA -0.222 4.305 4.527 -0.000 0.000 0.300 217 F C 2.712 178.552 175.800 0.067 0.000 1.095 217 F CA 2.020 60.088 58.000 0.112 0.000 1.249 217 F CB -0.384 38.798 39.000 0.304 0.000 0.995 217 F HN 0.265 nan 8.300 nan 0.000 0.480 218 R N 0.576 121.223 120.500 0.247 0.000 2.081 218 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 218 R C 2.269 178.475 176.300 -0.156 0.000 1.131 218 R CA 1.486 57.516 56.100 -0.118 0.000 0.960 218 R CB -0.355 29.794 30.300 -0.251 0.000 0.856 218 R HN 0.099 nan 8.270 nan 0.000 0.436 219 R N 0.117 120.451 120.500 -0.276 0.000 2.062 219 R HA 0.105 4.445 4.340 -0.000 0.000 0.229 219 R C 1.969 178.082 176.300 -0.312 0.000 1.128 219 R CA 1.769 57.625 56.100 -0.407 0.000 0.960 219 R CB -0.877 28.829 30.300 -0.990 0.000 0.855 219 R HN 0.262 nan 8.270 nan 0.000 0.432 220 A N 0.047 122.637 122.820 -0.384 0.000 1.884 220 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 220 A C 2.375 179.774 177.584 -0.307 0.000 1.197 220 A CA 2.080 53.815 52.037 -0.504 0.000 0.637 220 A CB -1.080 17.169 19.000 -1.251 0.000 0.827 220 A HN 0.221 nan 8.150 nan 0.000 0.450 221 V N 0.929 120.734 119.914 -0.182 0.000 2.515 221 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 221 V C 2.786 178.872 176.094 -0.013 0.000 1.058 221 V CA 2.258 64.551 62.300 -0.012 0.000 1.064 221 V CB -0.647 31.274 31.823 0.163 0.000 0.675 221 V HN 0.918 nan 8.190 nan 0.000 0.461 222 Q N -0.913 118.855 119.800 -0.053 0.000 2.269 222 Q HA -0.059 4.281 4.340 -0.000 0.000 0.201 222 Q C 2.055 178.024 176.000 -0.052 0.000 0.946 222 Q CA 1.423 57.197 55.803 -0.049 0.000 0.877 222 Q CB -0.047 28.650 28.738 -0.069 0.000 0.963 222 Q HN 0.554 nan 8.270 nan 0.000 0.472 223 L N 0.976 122.161 121.223 -0.063 0.000 2.168 223 L HA 0.149 4.489 4.340 -0.000 0.000 0.203 223 L C 0.957 177.844 176.870 0.028 0.000 1.078 223 L CA 0.244 55.069 54.840 -0.025 0.000 0.780 223 L CB 0.900 42.957 42.059 -0.004 0.000 0.939 223 L HN 0.186 nan 8.230 nan 0.000 0.451 224 V N -3.726 116.192 119.914 0.006 0.000 2.914 224 V HA 0.421 4.541 4.120 -0.000 0.000 0.314 224 V C -0.749 175.349 176.094 0.005 0.000 1.084 224 V CA -0.722 61.581 62.300 0.006 0.000 0.963 224 V CB 1.822 33.624 31.823 -0.036 0.000 1.025 224 V HN 0.259 nan 8.190 nan 0.000 0.432 225 D N 0.171 120.569 120.400 -0.002 0.000 2.501 225 D HA 0.137 4.777 4.640 -0.000 0.000 0.224 225 D C 0.677 176.959 176.300 -0.030 0.000 1.202 225 D CA 0.408 54.399 54.000 -0.015 0.000 0.829 225 D CB -0.073 40.729 40.800 0.002 0.000 1.023 225 D HN 0.836 nan 8.370 nan 0.000 0.499 226 T N -2.315 112.226 114.554 -0.022 0.000 2.882 226 T HA 0.188 4.538 4.350 -0.000 0.000 0.287 226 T C 0.369 175.034 174.700 -0.059 0.000 1.014 226 T CA -0.499 61.596 62.100 -0.009 0.000 1.049 226 T CB 1.156 69.998 68.868 -0.043 0.000 1.001 226 T HN 0.087 nan 8.240 nan 0.000 0.525 227 H N 1.761 120.824 119.070 -0.011 0.000 2.511 227 H HA 0.229 4.785 4.556 -0.000 0.000 0.346 227 H C -1.488 173.729 175.328 -0.184 0.000 1.128 227 H CA -1.678 54.350 56.048 -0.034 0.000 1.342 227 H CB 1.470 31.238 29.762 0.011 0.000 1.470 227 H HN 0.542 nan 8.280 nan 0.000 0.546 228 P HA 0.001 nan 4.420 nan 0.000 0.255 228 P C 0.810 178.145 177.300 0.058 0.000 1.248 228 P CA 0.403 63.426 63.100 -0.128 0.000 0.807 228 P CB 0.133 31.428 31.700 -0.674 0.000 1.150 229 Y N 1.328 121.727 120.300 0.165 0.000 2.256 229 Y HA -0.122 4.428 4.550 -0.000 0.000 0.288 229 Y C 2.614 178.507 175.900 -0.011 0.000 1.155 229 Y CA 1.101 59.302 58.100 0.169 0.000 1.203 229 Y CB -1.524 37.047 38.460 0.183 0.000 0.980 229 Y HN -0.026 nan 8.280 nan 0.000 0.530 230 A N -0.033 122.747 122.820 -0.066 0.000 2.125 230 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 230 A C 2.070 179.464 177.584 -0.318 0.000 1.156 230 A CA 1.525 53.397 52.037 -0.275 0.000 0.671 230 A CB -0.590 18.072 19.000 -0.562 0.000 0.794 230 A HN 0.555 nan 8.150 nan 0.000 0.459 231 E N -0.288 119.800 120.200 -0.186 0.000 2.085 231 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 231 E C 1.746 178.306 176.600 -0.067 0.000 0.994 231 E CA 1.445 57.798 56.400 -0.079 0.000 0.801 231 E CB -0.306 29.535 29.700 0.236 0.000 0.743 231 E HN 0.755 nan 8.360 nan 0.000 0.453 232 I N 0.831 121.419 120.570 0.029 0.000 2.202 232 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 232 I C 2.427 178.570 176.117 0.043 0.000 1.091 232 I CA 1.198 62.513 61.300 0.025 0.000 1.368 232 I CB -0.358 37.668 38.000 0.044 0.000 1.058 232 I HN 0.082 nan 8.210 nan 0.000 0.410 233 T N 0.703 115.269 114.554 0.020 0.000 2.720 233 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 233 T C 1.698 176.384 174.700 -0.023 0.000 1.037 233 T CA 1.553 63.666 62.100 0.021 0.000 1.144 233 T CB -0.385 68.480 68.868 -0.005 0.000 0.864 233 T HN 0.270 nan 8.240 nan 0.000 0.444 234 N N 0.776 119.376 118.700 -0.167 0.000 2.188 234 N HA 0.002 4.742 4.740 -0.000 0.000 0.184 234 N C 1.466 176.939 175.510 -0.062 0.000 1.018 234 N CA 0.668 53.563 53.050 -0.258 0.000 0.858 234 N CB -0.661 37.329 38.487 -0.828 0.000 0.989 234 N HN 0.377 nan 8.380 nan 0.000 0.426 235 F N 1.564 121.449 119.950 -0.108 0.000 2.095 235 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 235 F C 1.963 177.833 175.800 0.116 0.000 1.104 235 F CA 1.214 59.277 58.000 0.106 0.000 1.232 235 F CB -0.245 38.803 39.000 0.081 0.000 0.987 235 F HN -0.047 nan 8.300 nan 0.000 0.475 236 L N -0.023 121.355 121.223 0.259 0.000 2.141 236 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 236 L C 2.370 179.273 176.870 0.055 0.000 1.094 236 L CA 1.230 56.169 54.840 0.165 0.000 0.763 236 L CB -0.653 41.504 42.059 0.164 0.000 0.908 236 L HN 0.059 nan 8.230 nan 0.000 0.437 237 K N -0.687 119.728 120.400 0.025 0.000 2.152 237 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 237 K C 1.932 178.500 176.600 -0.054 0.000 1.048 237 K CA 1.751 58.033 56.287 -0.007 0.000 0.933 237 K CB -0.102 32.392 32.500 -0.010 0.000 0.721 237 K HN 0.325 nan 8.250 nan 0.000 0.447 238 T N -0.755 113.729 114.554 -0.118 0.000 2.988 238 T HA 0.015 4.365 4.350 -0.000 0.000 0.240 238 T C 0.539 175.024 174.700 -0.358 0.000 1.014 238 T CA 0.404 62.353 62.100 -0.251 0.000 1.155 238 T CB 0.050 68.712 68.868 -0.343 0.000 0.872 238 T HN 0.178 nan 8.240 nan 0.000 0.440 239 H N 2.551 121.445 119.070 -0.293 0.000 2.855 239 H HA 0.295 4.851 4.556 0.000 0.000 0.238 239 H C 0.987 176.247 175.328 -0.113 0.000 1.847 239 H CA -0.044 55.840 56.048 -0.273 0.000 1.368 239 H CB 0.126 29.557 29.762 -0.550 0.000 1.758 239 H HN 0.261 nan 8.280 nan 0.000 0.546 240 R N 0.531 121.025 120.500 -0.010 0.000 2.237 240 R HA -0.086 4.254 4.340 -0.000 0.000 0.219 240 R C 1.218 177.547 176.300 0.048 0.000 1.080 240 R CA 1.143 57.256 56.100 0.023 0.000 0.995 240 R CB 0.188 30.489 30.300 0.001 0.000 0.875 240 R HN 0.514 nan 8.270 nan 0.000 0.462 241 D N 0.254 120.685 120.400 0.051 0.000 2.349 241 D HA -0.087 4.553 4.640 -0.000 0.000 0.224 241 D C 0.755 177.101 176.300 0.076 0.000 1.029 241 D CA 0.556 54.590 54.000 0.056 0.000 0.879 241 D CB 0.179 41.007 40.800 0.046 0.000 0.906 241 D HN 0.031 nan 8.370 nan 0.000 0.528 242 K N 0.573 121.035 120.400 0.103 0.000 2.414 242 K HA 0.084 4.404 4.320 -0.000 0.000 0.204 242 K C 1.424 178.095 176.600 0.119 0.000 1.026 242 K CA -0.168 56.190 56.287 0.118 0.000 1.108 242 K CB 0.987 33.586 32.500 0.164 0.000 0.855 242 K HN 0.289 nan 8.250 nan 0.000 0.517 243 E N 2.198 122.477 120.200 0.131 0.000 2.038 243 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 243 E C 1.732 178.463 176.600 0.217 0.000 1.000 243 E CA 1.487 57.997 56.400 0.184 0.000 0.803 243 E CB 0.193 30.019 29.700 0.211 0.000 0.750 243 E HN 0.360 nan 8.360 nan 0.000 0.448 244 E N 0.164 120.455 120.200 0.153 0.000 2.077 244 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 244 E C 2.224 178.899 176.600 0.124 0.000 0.989 244 E CA 1.317 57.797 56.400 0.133 0.000 0.800 244 E CB -0.123 29.620 29.700 0.071 0.000 0.746 244 E HN 0.377 nan 8.360 nan 0.000 0.452 245 I N 0.424 121.042 120.570 0.079 0.000 2.179 245 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 245 I C 2.469 178.577 176.117 -0.015 0.000 1.088 245 I CA 0.654 61.980 61.300 0.043 0.000 1.357 245 I CB -0.225 37.792 38.000 0.028 0.000 1.051 245 I HN 0.043 nan 8.210 nan 0.000 0.409 246 V N 0.572 120.434 119.914 -0.088 0.000 2.287 246 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 246 V C 2.229 178.118 176.094 -0.341 0.000 1.053 246 V CA 2.097 64.210 62.300 -0.312 0.000 1.027 246 V CB -0.612 30.951 31.823 -0.434 0.000 0.646 246 V HN 0.253 nan 8.190 nan 0.000 0.447 247 F N -0.133 119.818 119.950 0.003 0.000 2.367 247 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 247 F C 2.446 178.351 175.800 0.174 0.000 1.094 247 F CA 1.315 59.352 58.000 0.062 0.000 1.409 247 F CB -0.525 38.523 39.000 0.080 0.000 1.064 247 F HN -0.010 nan 8.300 nan 0.000 0.528 248 R N 0.093 120.778 120.500 0.309 0.000 2.070 248 R HA -0.155 4.185 4.340 -0.000 0.000 0.233 248 R C 2.071 178.488 176.300 0.194 0.000 1.137 248 R CA 2.153 58.435 56.100 0.303 0.000 0.945 248 R CB -0.668 29.768 30.300 0.227 0.000 0.845 248 R HN 0.139 nan 8.270 nan 0.000 0.430 249 T N 1.566 116.178 114.554 0.097 0.000 2.684 249 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 249 T C 1.768 176.563 174.700 0.159 0.000 1.036 249 T CA 1.591 63.734 62.100 0.071 0.000 1.148 249 T CB -0.158 68.601 68.868 -0.183 0.000 0.863 249 T HN 0.195 nan 8.240 nan 0.000 0.436 250 L N 1.569 122.773 121.223 -0.033 0.000 2.201 250 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 250 L C 2.863 179.879 176.870 0.244 0.000 1.105 250 L CA 1.176 55.989 54.840 -0.046 0.000 0.775 250 L CB -0.725 41.025 42.059 -0.515 0.000 0.913 250 L HN 0.390 nan 8.230 nan 0.000 0.440 251 S N -0.459 115.322 115.700 0.134 0.000 2.402 251 S HA -0.265 4.205 4.470 -0.000 0.000 0.233 251 S C 1.838 176.383 174.600 -0.093 0.000 1.030 251 S CA 1.210 59.367 58.200 -0.071 0.000 1.003 251 S CB -0.801 62.058 63.200 -0.567 0.000 0.813 251 S HN 0.476 nan 8.310 nan 0.000 0.477 252 Y N 0.317 120.501 120.300 -0.192 0.000 2.571 252 Y HA 0.207 4.757 4.550 -0.000 0.000 0.294 252 Y C 1.029 176.637 175.900 -0.488 0.000 1.141 252 Y CA 0.493 58.249 58.100 -0.573 0.000 1.308 252 Y CB -0.210 37.455 38.460 -1.324 0.000 1.002 252 Y HN 0.342 nan 8.280 nan 0.000 0.551 253 F N -1.860 118.464 119.950 0.624 0.000 2.746 253 F HA 0.163 4.690 4.527 -0.000 0.000 0.320 253 F C 0.419 176.765 175.800 0.910 0.000 1.097 253 F CA -0.900 57.663 58.000 0.939 0.000 1.195 253 F CB 0.318 39.759 39.000 0.735 0.000 1.056 253 F HN -0.216 nan 8.300 nan 0.000 0.562 254 D N 0.970 121.784 120.400 0.691 0.000 2.343 254 D HA 0.099 4.739 4.640 -0.000 0.000 0.255 254 D C 1.519 177.992 176.300 0.288 0.000 1.187 254 D CA 0.434 54.728 54.000 0.490 0.000 0.875 254 D CB 1.889 42.894 40.800 0.341 0.000 1.136 254 D HN 0.339 nan 8.370 nan 0.000 0.469 255 G N 2.904 111.883 108.800 0.298 0.000 2.462 255 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 255 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 255 G C 1.618 176.652 174.900 0.223 0.000 1.121 255 G CA 0.488 45.788 45.100 0.334 0.000 0.758 255 G HN 0.497 nan 8.290 nan 0.000 0.559 256 V N 1.356 121.321 119.914 0.085 0.000 2.427 256 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 256 V C 2.577 178.568 176.094 -0.172 0.000 1.051 256 V CA 1.792 64.081 62.300 -0.019 0.000 1.048 256 V CB -0.413 31.323 31.823 -0.144 0.000 0.666 256 V HN 0.307 nan 8.190 nan 0.000 0.456 257 N N 0.007 118.549 118.700 -0.264 0.000 2.188 257 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 257 N C 1.618 176.857 175.510 -0.451 0.000 1.018 257 N CA 1.294 54.029 53.050 -0.525 0.000 0.858 257 N CB -0.418 37.619 38.487 -0.751 0.000 0.989 257 N HN 0.438 nan 8.380 nan 0.000 0.426 258 F N 1.404 121.336 119.950 -0.030 0.000 2.186 258 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 258 F C 2.378 178.167 175.800 -0.019 0.000 1.090 258 F CA 0.588 58.588 58.000 -0.000 0.000 1.307 258 F CB -0.951 38.054 39.000 0.009 0.000 1.019 258 F HN -0.011 nan 8.300 nan 0.000 0.489 259 A N 0.310 123.266 122.820 0.227 0.000 1.883 259 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 259 A C 2.444 180.017 177.584 -0.019 0.000 1.186 259 A CA 1.925 54.102 52.037 0.234 0.000 0.624 259 A CB -1.377 17.842 19.000 0.365 0.000 0.822 259 A HN 0.299 nan 8.150 nan 0.000 0.444 260 A N -0.606 122.187 122.820 -0.045 0.000 2.076 260 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 260 A C 2.149 179.657 177.584 -0.126 0.000 1.160 260 A CA 1.649 53.628 52.037 -0.098 0.000 0.653 260 A CB -0.368 18.509 19.000 -0.207 0.000 0.801 260 A HN 0.592 nan 8.150 nan 0.000 0.455 261 R N -1.175 119.262 120.500 -0.104 0.000 2.334 261 R HA 0.357 4.697 4.340 -0.000 0.000 0.212 261 R C 0.507 176.750 176.300 -0.094 0.000 0.897 261 R CA 0.391 56.449 56.100 -0.070 0.000 1.056 261 R CB 0.231 30.537 30.300 0.009 0.000 1.046 261 R HN 0.386 nan 8.270 nan 0.000 0.513 262 A N 1.173 123.875 122.820 -0.196 0.000 2.331 262 A HA 0.298 4.618 4.320 -0.000 0.000 0.283 262 A C 0.394 177.758 177.584 -0.367 0.000 1.142 262 A CA -0.345 51.548 52.037 -0.240 0.000 0.812 262 A CB 0.632 19.519 19.000 -0.188 0.000 1.074 262 A HN -0.031 nan 8.150 nan 0.000 0.497 263 K N 1.592 121.903 120.400 -0.148 0.000 2.412 263 K HA 0.177 4.497 4.320 -0.000 0.000 0.202 263 K C 0.672 177.295 176.600 0.038 0.000 1.102 263 K CA 0.279 56.518 56.287 -0.079 0.000 1.027 263 K CB -0.101 32.383 32.500 -0.028 0.000 0.931 263 K HN 0.867 nan 8.250 nan 0.000 0.557 264 I N 0.494 121.136 120.570 0.120 0.000 2.764 264 I HA 0.298 4.468 4.170 -0.000 0.000 0.294 264 I C -2.379 173.927 176.117 0.316 0.000 1.045 264 I CA -2.375 59.040 61.300 0.191 0.000 1.340 264 I CB 0.223 38.326 38.000 0.171 0.000 1.436 264 I HN -0.255 nan 8.210 nan 0.000 0.567 265 P HA 0.224 nan 4.420 nan 0.000 0.268 265 P C -1.019 176.488 177.300 0.345 0.000 1.205 265 P CA -0.039 63.248 63.100 0.313 0.000 0.771 265 P CB 0.847 32.674 31.700 0.211 0.000 0.858 266 A N 2.973 125.988 122.820 0.325 0.000 2.449 266 A HA 0.663 4.983 4.320 -0.000 0.000 0.302 266 A C -1.655 175.848 177.584 -0.135 0.000 1.048 266 A CA -0.639 51.423 52.037 0.041 0.000 0.708 266 A CB 1.164 19.991 19.000 -0.288 0.000 1.274 266 A HN 0.485 nan 8.150 nan 0.000 0.410 267 L N 2.063 122.964 121.223 -0.537 0.000 2.319 267 L HA 0.787 5.127 4.340 -0.000 0.000 0.281 267 L C -1.582 175.105 176.870 -0.305 0.000 1.005 267 L CA -0.330 54.127 54.840 -0.638 0.000 0.828 267 L CB 0.305 41.658 42.059 -1.177 0.000 1.227 267 L HN 0.569 nan 8.230 nan 0.000 0.415 268 F N 2.316 122.089 119.950 -0.295 0.000 2.450 268 F HA 0.764 5.291 4.527 -0.000 0.000 0.328 268 F C 0.644 176.304 175.800 -0.233 0.000 1.068 268 F CA -0.071 57.781 58.000 -0.247 0.000 1.007 268 F CB 2.105 40.939 39.000 -0.276 0.000 1.251 268 F HN 0.575 nan 8.300 nan 0.000 0.492 269 S N 0.619 116.344 115.700 0.041 0.000 2.569 269 S HA 0.860 5.330 4.470 -0.000 0.000 0.280 269 S C -1.496 173.126 174.600 0.037 0.000 1.111 269 S CA -0.790 57.442 58.200 0.053 0.000 0.887 269 S CB 1.762 65.054 63.200 0.153 0.000 1.095 269 S HN 0.702 nan 8.310 nan 0.000 0.476 270 V N 0.685 120.636 119.914 0.060 0.000 2.932 270 V HA 0.820 4.940 4.120 -0.000 0.000 0.307 270 V C -0.157 176.033 176.094 0.160 0.000 1.147 270 V CA 0.052 62.382 62.300 0.050 0.000 0.951 270 V CB 2.012 33.763 31.823 -0.120 0.000 1.031 270 V HN 1.442 nan 8.190 nan 0.000 0.426 271 G N 5.612 114.504 108.800 0.153 0.000 2.370 271 G HA2 0.607 4.567 3.960 -0.000 0.000 0.317 271 G HA3 0.607 4.567 3.960 -0.000 0.000 0.317 271 G C -0.587 174.413 174.900 0.167 0.000 1.162 271 G CA -0.592 44.605 45.100 0.162 0.000 0.922 271 G HN 0.783 nan 8.290 nan 0.000 0.454 275 N N 3.716 122.115 118.700 -0.503 0.000 2.235 275 N HA 0.027 4.767 4.740 -0.000 0.000 0.209 275 N C 0.877 176.146 175.510 -0.402 0.000 1.122 275 N CA -0.085 52.452 53.050 -0.856 0.000 0.845 275 N CB 0.361 38.263 38.487 -0.975 0.000 1.004 275 N HN 0.307 nan 8.380 nan 0.000 0.499 276 I N 0.176 120.559 120.570 -0.312 0.000 2.556 276 I HA 0.098 4.268 4.170 -0.000 0.000 0.251 276 I C 0.138 176.201 176.117 -0.090 0.000 1.105 276 I CA 0.271 61.374 61.300 -0.327 0.000 1.436 276 I CB -0.667 36.850 38.000 -0.805 0.000 1.139 276 I HN 0.073 nan 8.210 nan 0.000 0.438 277 C N 3.552 122.829 119.300 -0.037 0.000 2.492 277 C HA 0.427 4.887 4.460 -0.000 0.000 0.284 277 C C -2.294 172.814 174.990 0.196 0.000 1.082 277 C CA -1.298 57.862 59.018 0.236 0.000 1.555 277 C CB 0.238 28.158 27.740 0.300 0.000 1.798 277 C HN 0.124 nan 8.230 nan 0.000 0.413 278 P HA 0.147 nan 4.420 nan 0.000 0.269 278 P C -1.927 175.527 177.300 0.256 0.000 1.209 278 P CA -0.727 62.497 63.100 0.208 0.000 0.776 278 P CB 0.398 32.227 31.700 0.215 0.000 0.876 279 P HA -0.216 nan 4.420 nan 0.000 0.216 279 P C 1.461 178.986 177.300 0.375 0.000 1.150 279 P CA 1.820 65.115 63.100 0.325 0.000 0.843 279 P CB -0.386 31.507 31.700 0.321 0.000 0.787 280 S N -1.059 114.786 115.700 0.243 0.000 2.399 280 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 280 S C 1.971 176.849 174.600 0.464 0.000 1.022 280 S CA 1.963 60.294 58.200 0.219 0.000 0.983 280 S CB -2.127 61.003 63.200 -0.117 0.000 0.803 280 S HN 0.326 nan 8.310 nan 0.000 0.480 281 T N 0.350 115.106 114.554 0.336 0.000 2.812 281 T HA 0.039 4.389 4.350 -0.000 0.000 0.264 281 T C 1.814 176.714 174.700 0.334 0.000 1.042 281 T CA 1.068 63.379 62.100 0.352 0.000 1.140 281 T CB -1.011 67.972 68.868 0.192 0.000 0.870 281 T HN 0.230 nan 8.240 nan 0.000 0.445 282 V N 0.584 120.670 119.914 0.286 0.000 2.295 282 V HA -0.043 4.077 4.120 -0.000 0.000 0.246 282 V C 2.424 178.610 176.094 0.154 0.000 1.049 282 V CA 1.650 64.075 62.300 0.207 0.000 1.024 282 V CB -0.978 30.916 31.823 0.118 0.000 0.648 282 V HN 0.355 nan 8.190 nan 0.000 0.447 283 F N 0.714 120.797 119.950 0.220 0.000 2.171 283 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 283 F C 2.404 178.342 175.800 0.230 0.000 1.090 283 F CA 1.277 59.408 58.000 0.219 0.000 1.293 283 F CB -0.816 38.312 39.000 0.215 0.000 1.013 283 F HN 0.076 nan 8.300 nan 0.000 0.486 284 A N -0.074 123.025 122.820 0.466 0.000 1.908 284 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 284 A C 2.426 180.151 177.584 0.235 0.000 1.181 284 A CA 1.918 54.106 52.037 0.252 0.000 0.627 284 A CB -1.323 17.775 19.000 0.163 0.000 0.818 284 A HN 0.317 nan 8.150 nan 0.000 0.445 285 A N -1.549 121.409 122.820 0.230 0.000 1.873 285 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 285 A C 2.165 179.817 177.584 0.113 0.000 1.186 285 A CA 1.684 53.858 52.037 0.229 0.000 0.616 285 A CB -0.875 18.307 19.000 0.302 0.000 0.823 285 A HN 0.732 nan 8.150 nan 0.000 0.442 286 Y N 1.668 121.814 120.300 -0.256 0.000 2.128 286 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 286 Y C 2.098 177.842 175.900 -0.261 0.000 1.154 286 Y CA 2.155 59.830 58.100 -0.709 0.000 1.149 286 Y CB -0.336 37.640 38.460 -0.807 0.000 0.976 286 Y HN 0.335 nan 8.280 nan 0.000 0.505 287 N N -0.922 117.678 118.700 -0.166 0.000 2.244 287 N HA -0.185 4.555 4.740 -0.000 0.000 0.183 287 N C 1.455 176.768 175.510 -0.328 0.000 1.016 287 N CA 1.498 54.396 53.050 -0.254 0.000 0.866 287 N CB -0.718 37.697 38.487 -0.119 0.000 0.980 287 N HN 0.444 nan 8.380 nan 0.000 0.430 288 Y N -0.388 119.840 120.300 -0.121 0.000 2.544 288 Y HA 0.046 4.596 4.550 -0.000 0.000 0.286 288 Y C 0.290 176.138 175.900 -0.088 0.000 1.141 288 Y CA -0.382 57.653 58.100 -0.109 0.000 1.299 288 Y CB -0.526 37.871 38.460 -0.105 0.000 1.030 288 Y HN 0.023 nan 8.280 nan 0.000 0.543 289 Y N 0.716 120.972 120.300 -0.074 0.000 2.721 289 Y HA 0.171 4.721 4.550 -0.000 0.000 0.329 289 Y C 1.156 177.020 175.900 -0.060 0.000 1.211 289 Y CA -0.278 57.797 58.100 -0.042 0.000 1.512 289 Y CB 0.816 39.226 38.460 -0.084 0.000 1.249 289 Y HN 0.074 nan 8.280 nan 0.000 0.549 290 A N 4.626 127.137 122.820 -0.516 0.000 2.267 290 A HA 0.332 4.652 4.320 -0.000 0.000 0.213 290 A C 1.125 178.572 177.584 -0.227 0.000 1.192 290 A CA 0.516 52.387 52.037 -0.277 0.000 0.851 290 A CB -0.559 18.315 19.000 -0.211 0.000 0.881 290 A HN 0.857 nan 8.150 nan 0.000 0.494 291 G N -0.033 108.575 108.800 -0.320 0.000 2.535 291 G HA2 0.519 4.479 3.960 -0.000 0.000 0.303 291 G HA3 0.519 4.479 3.960 -0.000 0.000 0.303 291 G C -3.007 172.040 174.900 0.245 0.000 1.237 291 G CA -1.707 43.422 45.100 0.048 0.000 0.986 291 G HN 0.063 nan 8.290 nan 0.000 0.494 292 P HA 0.231 nan 4.420 nan 0.000 0.268 292 P C -0.666 176.817 177.300 0.304 0.000 1.204 292 P CA 0.116 63.343 63.100 0.211 0.000 0.768 292 P CB 0.664 32.463 31.700 0.164 0.000 0.842 293 K N 0.837 121.391 120.400 0.257 0.000 2.546 293 K HA 0.626 4.946 4.320 -0.000 0.000 0.264 293 K C -1.258 175.521 176.600 0.298 0.000 0.937 293 K CA -0.923 55.532 56.287 0.281 0.000 0.833 293 K CB 2.250 34.864 32.500 0.191 0.000 1.378 293 K HN 0.305 nan 8.250 nan 0.000 0.432 294 E N 1.639 122.024 120.200 0.309 0.000 2.393 294 E HA 0.525 4.875 4.350 -0.000 0.000 0.273 294 E C -1.471 175.173 176.600 0.072 0.000 0.918 294 E CA -1.080 55.454 56.400 0.223 0.000 0.773 294 E CB 3.003 32.792 29.700 0.148 0.000 1.275 294 E HN 0.546 nan 8.360 nan 0.000 0.451 295 I N 1.068 121.537 120.570 -0.168 0.000 2.533 295 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 295 I C -1.218 174.743 176.117 -0.261 0.000 1.056 295 I CA -0.803 60.243 61.300 -0.423 0.000 1.057 295 I CB 1.017 38.317 38.000 -1.167 0.000 1.240 295 I HN 0.313 nan 8.210 nan 0.000 0.423 296 R N 7.928 128.299 120.500 -0.216 0.000 2.254 296 R HA 0.538 4.878 4.340 -0.000 0.000 0.318 296 R C -1.044 175.017 176.300 -0.398 0.000 1.031 296 R CA -0.505 55.425 56.100 -0.284 0.000 0.905 296 R CB 1.082 31.268 30.300 -0.191 0.000 1.050 296 R HN 0.575 nan 8.270 nan 0.000 0.456 297 I N 3.755 124.038 120.570 -0.479 0.000 2.378 297 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 297 I C -0.659 175.152 176.117 -0.512 0.000 0.992 297 I CA -0.781 60.322 61.300 -0.330 0.000 1.154 297 I CB 1.022 38.949 38.000 -0.123 0.000 1.315 297 I HN 0.383 nan 8.210 nan 0.000 0.448 298 Y N 7.489 127.766 120.300 -0.038 0.000 2.712 298 Y HA 0.313 4.863 4.550 -0.000 0.000 0.328 298 Y C -1.772 174.080 175.900 -0.081 0.000 0.995 298 Y CA -2.202 55.868 58.100 -0.051 0.000 1.283 298 Y CB 0.626 39.059 38.460 -0.044 0.000 1.092 298 Y HN 0.453 nan 8.280 nan 0.000 0.519 299 P HA -0.149 nan 4.420 nan 0.000 0.220 299 P C 0.379 177.360 177.300 -0.531 0.000 1.148 299 P CA 1.654 64.540 63.100 -0.356 0.000 0.803 299 P CB 0.177 31.515 31.700 -0.602 0.000 0.782 300 Y N -1.649 118.698 120.300 0.079 0.000 2.467 300 Y HA 0.242 4.792 4.550 -0.000 0.000 0.250 300 Y C 0.597 176.535 175.900 0.063 0.000 1.155 300 Y CA -0.596 57.541 58.100 0.062 0.000 1.249 300 Y CB -0.767 37.711 38.460 0.030 0.000 1.146 300 Y HN -0.094 nan 8.280 nan 0.000 0.524 301 N N 0.426 119.213 118.700 0.144 0.000 2.509 301 N HA 0.093 4.833 4.740 -0.000 0.000 0.287 301 N C 0.150 175.718 175.510 0.096 0.000 1.121 301 N CA -0.432 52.677 53.050 0.098 0.000 0.977 301 N CB 0.708 39.219 38.487 0.040 0.000 1.167 301 N HN 0.065 nan 8.380 nan 0.000 0.476 302 N N 0.179 118.923 118.700 0.074 0.000 2.592 302 N HA 0.004 4.744 4.740 -0.000 0.000 0.290 302 N C 0.839 176.399 175.510 0.083 0.000 1.364 302 N CA 0.101 53.200 53.050 0.080 0.000 0.878 302 N CB -0.013 38.511 38.487 0.062 0.000 1.104 302 N HN 0.562 nan 8.380 nan 0.000 0.485 303 H N 0.533 119.579 119.070 -0.041 0.000 2.521 303 H HA -0.005 4.551 4.556 -0.000 0.000 0.286 303 H C 1.549 176.833 175.328 -0.074 0.000 1.034 303 H CA 1.478 57.493 56.048 -0.056 0.000 1.278 303 H CB 0.009 29.722 29.762 -0.081 0.000 1.386 303 H HN 0.511 nan 8.280 nan 0.000 0.567 304 E N 0.547 120.668 120.200 -0.131 0.000 2.333 304 E HA -0.066 4.284 4.350 -0.000 0.000 0.198 304 E C 1.466 177.930 176.600 -0.226 0.000 1.007 304 E CA 0.816 57.098 56.400 -0.196 0.000 0.845 304 E CB -0.730 28.892 29.700 -0.129 0.000 0.766 304 E HN 0.526 nan 8.360 nan 0.000 0.507 305 G N 0.698 109.389 108.800 -0.182 0.000 2.634 305 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.309 305 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.309 305 G C 0.996 175.592 174.900 -0.506 0.000 1.265 305 G CA 0.985 45.952 45.100 -0.222 0.000 0.998 305 G HN 0.632 nan 8.290 nan 0.000 0.551 306 G N 0.436 108.695 108.800 -0.902 0.000 2.880 306 G HA2 0.489 4.449 3.960 -0.000 0.000 0.209 306 G HA3 0.489 4.449 3.960 -0.000 0.000 0.209 306 G C 1.851 176.464 174.900 -0.479 0.000 1.157 306 G CA 1.507 45.796 45.100 -1.350 0.000 0.779 306 G HN 2.481 nan 8.290 nan 0.000 0.539 307 G N 0.647 109.257 108.800 -0.316 0.000 2.651 307 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.315 307 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.315 307 G C 1.515 176.332 174.900 -0.139 0.000 1.258 307 G CA 0.872 45.864 45.100 -0.182 0.000 1.002 307 G HN 0.557 nan 8.290 nan 0.000 0.551 308 S N 0.276 115.932 115.700 -0.072 0.000 2.423 308 S HA 0.084 4.553 4.470 -0.000 0.000 0.231 308 S C 2.049 176.597 174.600 -0.086 0.000 1.014 308 S CA 1.932 60.060 58.200 -0.120 0.000 0.965 308 S CB -0.276 62.845 63.200 -0.131 0.000 0.785 308 S HN 0.428 nan 8.310 nan 0.000 0.495 309 F N 1.938 121.827 119.950 -0.101 0.000 2.134 309 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 309 F C 2.704 178.510 175.800 0.010 0.000 1.097 309 F CA 1.227 59.216 58.000 -0.019 0.000 1.264 309 F CB -0.650 38.371 39.000 0.036 0.000 1.001 309 F HN 0.159 nan 8.300 nan 0.000 0.479 310 Q N 0.700 120.570 119.800 0.117 0.000 2.119 310 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 310 Q C 2.134 178.149 176.000 0.025 0.000 0.972 310 Q CA 1.646 57.505 55.803 0.094 0.000 0.847 310 Q CB -0.545 28.172 28.738 -0.035 0.000 0.903 310 Q HN 0.305 nan 8.270 nan 0.000 0.433 311 A N -0.498 122.262 122.820 -0.101 0.000 1.908 311 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 311 A C 2.268 179.860 177.584 0.012 0.000 1.181 311 A CA 1.705 53.606 52.037 -0.227 0.000 0.627 311 A CB -0.898 17.729 19.000 -0.622 0.000 0.818 311 A HN 0.273 nan 8.150 nan 0.000 0.445 312 V N 0.334 120.276 119.914 0.045 0.000 2.295 312 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 312 V C 2.565 178.745 176.094 0.144 0.000 1.049 312 V CA 2.140 64.498 62.300 0.096 0.000 1.024 312 V CB -0.719 31.127 31.823 0.037 0.000 0.648 312 V HN 0.531 nan 8.190 nan 0.000 0.447 313 E N -0.055 120.237 120.200 0.154 0.000 2.118 313 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 313 E C 2.251 178.980 176.600 0.214 0.000 0.992 313 E CA 1.412 57.918 56.400 0.176 0.000 0.804 313 E CB -0.274 29.529 29.700 0.173 0.000 0.741 313 E HN 0.703 nan 8.360 nan 0.000 0.458 314 Q N 0.177 120.108 119.800 0.218 0.000 2.046 314 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 314 Q C 2.431 178.700 176.000 0.449 0.000 0.975 314 Q CA 1.164 57.157 55.803 0.318 0.000 0.836 314 Q CB -0.051 28.909 28.738 0.369 0.000 0.896 314 Q HN 0.085 nan 8.270 nan 0.000 0.428 315 V N 1.530 121.685 119.914 0.402 0.000 2.287 315 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 315 V C 2.069 178.338 176.094 0.292 0.000 1.053 315 V CA 1.920 64.443 62.300 0.372 0.000 1.027 315 V CB -0.431 31.520 31.823 0.213 0.000 0.646 315 V HN 0.322 nan 8.190 nan 0.000 0.447 316 K N -0.811 119.731 120.400 0.236 0.000 2.057 316 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 316 K C 2.120 178.832 176.600 0.187 0.000 1.049 316 K CA 1.849 58.248 56.287 0.186 0.000 0.931 316 K CB -0.398 32.198 32.500 0.160 0.000 0.714 316 K HN 0.468 nan 8.250 nan 0.000 0.440 317 F N 2.004 122.004 119.950 0.083 0.000 2.126 317 F HA -0.183 4.344 4.527 0.000 0.000 0.299 317 F C 1.762 177.542 175.800 -0.034 0.000 1.096 317 F CA 1.354 59.374 58.000 0.034 0.000 1.255 317 F CB -0.111 38.914 39.000 0.041 0.000 0.997 317 F HN -0.109 nan 8.300 nan 0.000 0.479 318 L N 0.158 121.415 121.223 0.056 0.000 2.072 318 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 318 L C 2.571 179.341 176.870 -0.167 0.000 1.079 318 L CA 1.514 56.229 54.840 -0.208 0.000 0.752 318 L CB -0.780 41.329 42.059 0.084 0.000 0.906 318 L HN 0.118 nan 8.230 nan 0.000 0.436 319 K N 0.976 121.420 120.400 0.073 0.000 2.020 319 K HA -0.283 4.037 4.320 -0.000 0.000 0.212 319 K C 2.243 178.849 176.600 0.011 0.000 1.050 319 K CA 1.904 58.255 56.287 0.108 0.000 0.929 319 K CB -0.030 32.550 32.500 0.133 0.000 0.714 319 K HN 0.071 nan 8.250 nan 0.000 0.443 320 K N 0.399 120.765 120.400 -0.056 0.000 2.026 320 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 320 K C 2.230 178.731 176.600 -0.166 0.000 1.048 320 K CA 1.347 57.581 56.287 -0.089 0.000 0.929 320 K CB -0.229 32.219 32.500 -0.086 0.000 0.713 320 K HN 0.136 nan 8.250 nan 0.000 0.439 321 L N 0.534 121.533 121.223 -0.373 0.000 2.012 321 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 321 L C 1.672 178.428 176.870 -0.190 0.000 1.073 321 L CA 1.793 56.375 54.840 -0.430 0.000 0.748 321 L CB -0.488 41.079 42.059 -0.821 0.000 0.891 321 L HN 0.158 nan 8.230 nan 0.000 0.431 322 F N -0.205 119.709 119.950 -0.059 0.000 2.811 322 F HA 0.186 4.713 4.527 0.000 0.000 0.301 322 F C 1.464 177.252 175.800 -0.020 0.000 1.151 322 F CA -0.450 57.534 58.000 -0.026 0.000 1.412 322 F CB -0.973 38.024 39.000 -0.004 0.000 1.113 322 F HN 0.202 nan 8.300 nan 0.000 0.579 323 E N 0.000 120.272 120.200 0.120 0.000 2.725 323 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 323 E CA 0.000 56.443 56.400 0.071 0.000 0.976 323 E CB 0.000 29.724 29.700 0.040 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440