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_K 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 0.000 177.768 177.584 0.306 0.000 1.274 2 A CA 0.000 52.148 52.037 0.185 0.000 0.836 2 A CB 0.000 19.105 19.000 0.175 0.000 0.831 3 F N 3.222 123.275 119.950 0.171 0.000 2.602 3 F HA 0.455 4.982 4.527 -0.000 0.000 0.385 3 F C -0.411 175.547 175.800 0.264 0.000 1.063 3 F CA 0.061 58.164 58.000 0.170 0.000 1.233 3 F CB 0.046 39.095 39.000 0.083 0.000 1.067 3 F HN 0.443 nan 8.300 nan 0.000 0.564 4 F N 4.805 124.201 119.950 -0.924 0.000 2.615 4 F HA 0.460 4.987 4.527 -0.000 0.000 0.312 4 F C -1.383 173.867 175.800 -0.916 0.000 1.119 4 F CA -1.295 56.211 58.000 -0.822 0.000 0.979 4 F CB 0.587 39.376 39.000 -0.351 0.000 1.266 4 F HN 0.360 nan 8.300 nan 0.000 0.444 5 D N 2.085 122.013 120.400 -0.787 0.000 2.589 5 D HA 0.510 5.150 4.640 -0.000 0.000 0.268 5 D C -0.095 176.037 176.300 -0.281 0.000 1.182 5 D CA -0.515 53.163 54.000 -0.536 0.000 1.087 5 D CB 1.378 42.013 40.800 -0.275 0.000 1.186 5 D HN 0.721 nan 8.370 nan 0.000 0.620 6 L N 1.172 122.247 121.223 -0.247 0.000 2.506 6 L HA 0.139 4.479 4.340 -0.000 0.000 0.281 6 L C -1.754 175.027 176.870 -0.149 0.000 1.228 6 L CA -1.177 53.547 54.840 -0.194 0.000 0.850 6 L CB -0.283 41.605 42.059 -0.285 0.000 1.110 6 L HN 0.273 nan 8.230 nan 0.000 0.496 7 P HA -0.045 nan 4.420 nan 0.000 0.269 7 P C 0.477 177.676 177.300 -0.168 0.000 1.215 7 P CA -0.430 62.604 63.100 -0.110 0.000 0.780 7 P CB 0.565 32.215 31.700 -0.082 0.000 0.898 8 L N 2.986 124.108 121.223 -0.168 0.000 2.079 8 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 8 L C 2.471 179.197 176.870 -0.240 0.000 1.081 8 L CA 2.784 57.486 54.840 -0.229 0.000 0.752 8 L CB -1.740 40.219 42.059 -0.166 0.000 0.896 8 L HN 0.516 nan 8.230 nan 0.000 0.433 9 E N -0.649 119.458 120.200 -0.156 0.000 2.150 9 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 9 E C 1.986 178.509 176.600 -0.128 0.000 0.985 9 E CA 1.430 57.757 56.400 -0.123 0.000 0.814 9 E CB -0.723 28.929 29.700 -0.080 0.000 0.752 9 E HN 0.769 nan 8.360 nan 0.000 0.466 10 E N -0.189 119.928 120.200 -0.137 0.000 2.072 10 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 10 E C 2.333 178.838 176.600 -0.159 0.000 0.982 10 E CA 0.791 57.119 56.400 -0.119 0.000 0.803 10 E CB -0.143 29.488 29.700 -0.115 0.000 0.755 10 E HN 0.480 nan 8.360 nan 0.000 0.453 11 L N 1.033 122.069 121.223 -0.311 0.000 2.042 11 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 11 L C 2.275 178.825 176.870 -0.535 0.000 1.076 11 L CA 1.353 55.881 54.840 -0.520 0.000 0.749 11 L CB -0.305 41.167 42.059 -0.978 0.000 0.893 11 L HN 0.036 nan 8.230 nan 0.000 0.432 12 K N -0.072 120.059 120.400 -0.448 0.000 2.362 12 K HA -0.115 4.205 4.320 -0.000 0.000 0.200 12 K C 1.539 178.128 176.600 -0.017 0.000 1.046 12 K CA 0.895 57.077 56.287 -0.175 0.000 0.952 12 K CB 0.092 32.532 32.500 -0.100 0.000 0.753 12 K HN 0.303 nan 8.250 nan 0.000 0.466 13 K N -0.402 119.980 120.400 -0.029 0.000 2.358 13 K HA 0.034 4.354 4.320 -0.000 0.000 0.200 13 K C -0.425 176.197 176.600 0.037 0.000 1.030 13 K CA -0.294 55.990 56.287 -0.005 0.000 1.097 13 K CB 0.421 32.913 32.500 -0.013 0.000 0.862 13 K HN -0.003 nan 8.250 nan 0.000 0.534 14 Y N 2.659 122.916 120.300 -0.072 0.000 2.587 14 Y HA 0.054 4.604 4.550 -0.000 0.000 0.344 14 Y C -0.369 175.496 175.900 -0.058 0.000 1.061 14 Y CA -0.152 57.925 58.100 -0.039 0.000 1.370 14 Y CB 0.228 38.687 38.460 -0.003 0.000 1.163 14 Y HN -0.159 nan 8.280 nan 0.000 0.527 15 R N 7.731 127.997 120.500 -0.390 0.000 2.639 15 R HA 0.250 4.590 4.340 -0.000 0.000 0.273 15 R C -2.583 173.511 176.300 -0.344 0.000 1.732 15 R CA -1.663 54.144 56.100 -0.488 0.000 1.586 15 R CB 0.687 30.692 30.300 -0.492 0.000 1.263 15 R HN 0.542 nan 8.270 nan 0.000 0.615 16 P HA -0.022 nan 4.420 nan 0.000 0.270 16 P C -0.397 176.863 177.300 -0.067 0.000 1.223 16 P CA -0.166 62.759 63.100 -0.291 0.000 0.785 16 P CB 0.904 32.361 31.700 -0.404 0.000 0.923 17 E N 1.540 121.718 120.200 -0.038 0.000 2.415 17 E HA -0.012 4.338 4.350 -0.000 0.000 0.263 17 E C 0.021 176.570 176.600 -0.085 0.000 0.995 17 E CA -0.017 56.368 56.400 -0.025 0.000 0.915 17 E CB 0.443 30.135 29.700 -0.014 0.000 0.951 17 E HN 0.255 nan 8.360 nan 0.000 0.449 18 R N 2.667 123.070 120.500 -0.162 0.000 2.410 18 R HA 0.162 4.502 4.340 -0.000 0.000 0.288 18 R C -0.674 175.574 176.300 -0.088 0.000 1.051 18 R CA -0.495 55.455 56.100 -0.250 0.000 1.021 18 R CB 0.695 30.702 30.300 -0.489 0.000 1.032 18 R HN 0.427 nan 8.270 nan 0.000 0.481 19 Y N 2.705 122.892 120.300 -0.188 0.000 2.331 19 Y HA 0.291 4.841 4.550 0.000 0.000 0.334 19 Y C -0.937 174.855 175.900 -0.180 0.000 0.960 19 Y CA -1.188 56.826 58.100 -0.144 0.000 1.130 19 Y CB 1.005 39.418 38.460 -0.078 0.000 1.164 19 Y HN 0.742 nan 8.280 nan 0.000 0.458 20 E N 3.818 123.753 120.200 -0.442 0.000 2.433 20 E HA 0.400 4.750 4.350 -0.000 0.000 0.278 20 E C -1.358 175.017 176.600 -0.375 0.000 0.976 20 E CA -1.105 54.889 56.400 -0.678 0.000 0.793 20 E CB 1.783 31.134 29.700 -0.581 0.000 1.311 20 E HN 0.441 nan 8.360 nan 0.000 0.460 21 E N 1.078 121.014 120.200 -0.440 0.000 2.373 21 E HA 0.108 4.458 4.350 -0.000 0.000 0.263 21 E C 0.399 176.954 176.600 -0.075 0.000 1.073 21 E CA -0.268 56.023 56.400 -0.182 0.000 0.894 21 E CB 1.088 30.645 29.700 -0.238 0.000 1.008 21 E HN 0.472 nan 8.360 nan 0.000 0.420 22 K N 0.886 121.292 120.400 0.010 0.000 2.281 22 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 22 K C 0.695 177.345 176.600 0.083 0.000 1.046 22 K CA 1.322 57.631 56.287 0.037 0.000 0.938 22 K CB 0.096 32.620 32.500 0.041 0.000 0.737 22 K HN 0.402 nan 8.250 nan 0.000 0.458 23 D N -0.474 119.998 120.400 0.119 0.000 2.358 23 D HA -0.066 4.574 4.640 -0.000 0.000 0.224 23 D C 1.211 177.681 176.300 0.283 0.000 1.123 23 D CA -0.356 53.755 54.000 0.185 0.000 0.833 23 D CB -0.424 40.486 40.800 0.184 0.000 0.946 23 D HN 0.015 nan 8.370 nan 0.000 0.505 24 F N 2.169 122.154 119.950 0.059 0.000 2.043 24 F HA -0.264 4.263 4.527 -0.000 0.000 0.297 24 F C 1.594 177.583 175.800 0.315 0.000 1.118 24 F CA 2.011 60.068 58.000 0.095 0.000 1.202 24 F CB -0.002 38.922 39.000 -0.127 0.000 0.965 24 F HN -0.120 nan 8.300 nan 0.000 0.482 25 D N -0.216 120.483 120.400 0.498 0.000 2.144 25 D HA -0.199 4.441 4.640 -0.000 0.000 0.200 25 D C 2.159 178.625 176.300 0.276 0.000 0.978 25 D CA 1.434 55.679 54.000 0.408 0.000 0.833 25 D CB -0.472 40.507 40.800 0.298 0.000 0.961 25 D HN 0.551 nan 8.370 nan 0.000 0.470 26 E N -0.018 120.313 120.200 0.217 0.000 2.077 26 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 26 E C 2.026 178.695 176.600 0.115 0.000 0.989 26 E CA 0.494 56.983 56.400 0.149 0.000 0.800 26 E CB -0.170 29.609 29.700 0.131 0.000 0.746 26 E HN 0.155 nan 8.360 nan 0.000 0.452 27 F N -0.186 119.742 119.950 -0.037 0.000 2.091 27 F HA -0.220 4.307 4.527 0.000 0.000 0.299 27 F C 1.573 177.201 175.800 -0.287 0.000 1.103 27 F CA 1.923 59.781 58.000 -0.237 0.000 1.228 27 F CB -0.495 38.260 39.000 -0.408 0.000 0.984 27 F HN 0.113 nan 8.300 nan 0.000 0.477 28 W N 0.718 121.960 121.300 -0.097 0.000 2.453 28 W HA -0.021 4.639 4.660 0.000 0.000 0.289 28 W C 2.451 178.920 176.519 -0.084 0.000 1.215 28 W CA 1.066 58.328 57.345 -0.137 0.000 1.297 28 W CB -0.467 29.015 29.460 0.037 0.000 1.113 28 W HN 0.002 nan 8.180 nan 0.000 0.551 29 E N 0.533 120.844 120.200 0.186 0.000 2.049 29 E HA -0.259 4.091 4.350 -0.000 0.000 0.198 29 E C 1.825 178.445 176.600 0.032 0.000 1.007 29 E CA 1.845 58.312 56.400 0.111 0.000 0.809 29 E CB -0.255 29.504 29.700 0.099 0.000 0.749 29 E HN 0.366 nan 8.360 nan 0.000 0.450 30 E N -0.198 119.980 120.200 -0.035 0.000 2.051 30 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 30 E C 2.206 178.733 176.600 -0.121 0.000 0.991 30 E CA 1.544 57.897 56.400 -0.079 0.000 0.799 30 E CB -0.045 29.592 29.700 -0.106 0.000 0.748 30 E HN 0.197 nan 8.360 nan 0.000 0.449 31 T N 1.661 116.069 114.554 -0.244 0.000 2.652 31 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 31 T C 1.958 176.651 174.700 -0.013 0.000 1.039 31 T CA 1.013 62.986 62.100 -0.211 0.000 1.153 31 T CB -0.254 68.366 68.868 -0.414 0.000 0.863 31 T HN 0.092 nan 8.240 nan 0.000 0.428 32 L N 0.643 121.911 121.223 0.074 0.000 2.056 32 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 32 L C 3.111 180.014 176.870 0.055 0.000 1.078 32 L CA 1.229 56.133 54.840 0.106 0.000 0.749 32 L CB -0.786 41.357 42.059 0.140 0.000 0.901 32 L HN 0.253 nan 8.230 nan 0.000 0.433 33 A N 0.047 122.886 122.820 0.032 0.000 1.908 33 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 33 A C 2.160 179.748 177.584 0.007 0.000 1.181 33 A CA 1.805 53.852 52.037 0.017 0.000 0.627 33 A CB -0.475 18.528 19.000 0.006 0.000 0.818 33 A HN 0.436 nan 8.150 nan 0.000 0.445 34 E N -0.310 119.884 120.200 -0.009 0.000 2.077 34 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 34 E C 2.254 178.896 176.600 0.071 0.000 0.989 34 E CA 1.397 57.794 56.400 -0.004 0.000 0.800 34 E CB -0.098 29.574 29.700 -0.047 0.000 0.746 34 E HN 0.583 nan 8.360 nan 0.000 0.452 35 S N 0.506 116.224 115.700 0.030 0.000 2.428 35 S HA -0.098 4.372 4.470 -0.000 0.000 0.230 35 S C 1.615 176.319 174.600 0.174 0.000 1.014 35 S CA 0.631 58.873 58.200 0.071 0.000 0.957 35 S CB -0.043 63.130 63.200 -0.045 0.000 0.784 35 S HN 0.225 nan 8.310 nan 0.000 0.499 36 E N 1.148 121.409 120.200 0.102 0.000 2.338 36 E HA -0.042 4.308 4.350 -0.000 0.000 0.197 36 E C 1.746 178.376 176.600 0.050 0.000 1.007 36 E CA 0.623 57.070 56.400 0.078 0.000 0.849 36 E CB 0.045 29.773 29.700 0.046 0.000 0.774 36 E HN 0.377 nan 8.360 nan 0.000 0.506 37 K N -0.074 120.334 120.400 0.013 0.000 2.362 37 K HA -0.050 4.270 4.320 -0.000 0.000 0.200 37 K C -0.149 176.295 176.600 -0.260 0.000 1.046 37 K CA 0.426 56.623 56.287 -0.148 0.000 0.952 37 K CB 0.064 32.401 32.500 -0.271 0.000 0.753 37 K HN 0.042 nan 8.250 nan 0.000 0.466 38 F N 1.731 121.647 119.950 -0.057 0.000 2.394 38 F HA 0.224 4.751 4.527 -0.000 0.000 0.340 38 F C -1.936 173.847 175.800 -0.028 0.000 1.105 38 F CA -3.203 54.764 58.000 -0.054 0.000 1.124 38 F CB 0.377 39.329 39.000 -0.080 0.000 1.145 38 F HN -0.155 nan 8.300 nan 0.000 0.505 39 P HA 0.013 nan 4.420 nan 0.000 0.271 39 P C 0.706 178.069 177.300 0.105 0.000 1.216 39 P CA -0.273 62.877 63.100 0.084 0.000 0.776 39 P CB 0.846 32.578 31.700 0.053 0.000 0.881 40 L N 2.356 123.638 121.223 0.098 0.000 2.042 40 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 40 L C 0.114 177.055 176.870 0.118 0.000 1.076 40 L CA 1.681 56.594 54.840 0.122 0.000 0.749 40 L CB -1.238 40.885 42.059 0.107 0.000 0.893 40 L HN 0.418 nan 8.230 nan 0.000 0.432 41 D N -0.220 120.232 120.400 0.087 0.000 2.740 41 D HA -0.146 4.494 4.640 -0.000 0.000 0.231 41 D C -2.147 174.194 176.300 0.068 0.000 1.194 41 D CA 0.763 54.804 54.000 0.069 0.000 0.673 41 D CB -1.050 39.778 40.800 0.047 0.000 0.995 41 D HN 0.347 nan 8.370 nan 0.000 0.411 42 P HA 0.124 nan 4.420 nan 0.000 0.271 42 P C -0.194 177.068 177.300 -0.063 0.000 1.226 42 P CA -0.217 62.893 63.100 0.016 0.000 0.765 42 P CB 1.202 32.966 31.700 0.108 0.000 0.835 43 V N 5.143 124.933 119.914 -0.208 0.000 2.487 43 V HA 0.378 4.498 4.120 -0.000 0.000 0.298 43 V C -0.361 175.552 176.094 -0.301 0.000 1.028 43 V CA -0.339 61.887 62.300 -0.122 0.000 0.860 43 V CB 1.049 32.855 31.823 -0.027 0.000 0.991 43 V HN 0.320 nan 8.190 nan 0.000 0.427 44 F N 2.806 122.849 119.950 0.155 0.000 2.430 44 F HA 0.435 4.962 4.527 0.000 0.000 0.362 44 F C 0.365 176.340 175.800 0.291 0.000 1.103 44 F CA -0.452 57.659 58.000 0.185 0.000 1.045 44 F CB 1.366 40.434 39.000 0.113 0.000 1.276 44 F HN 0.488 nan 8.300 nan 0.000 0.444 45 E N 3.985 124.445 120.200 0.433 0.000 2.081 45 E HA 0.351 4.701 4.350 -0.000 0.000 0.276 45 E C 0.280 177.113 176.600 0.389 0.000 0.950 45 E CA -0.883 55.733 56.400 0.361 0.000 0.776 45 E CB 0.812 30.637 29.700 0.208 0.000 1.094 45 E HN 0.511 nan 8.360 nan 0.000 0.402 49 S N 2.144 117.748 115.700 -0.159 0.000 2.556 49 S HA 0.398 4.868 4.470 -0.000 0.000 0.271 49 S C -0.335 174.137 174.600 -0.214 0.000 1.135 49 S CA -0.485 57.619 58.200 -0.159 0.000 0.858 49 S CB 0.702 63.840 63.200 -0.104 0.000 1.114 49 S HN 0.650 nan 8.310 nan 0.000 0.468 50 H N 1.486 120.531 119.070 -0.042 0.000 2.547 50 H HA 0.340 4.896 4.556 -0.000 0.000 0.272 50 H C 0.157 175.457 175.328 -0.047 0.000 0.989 50 H CA 0.331 56.351 56.048 -0.047 0.000 1.214 50 H CB 0.035 29.760 29.762 -0.061 0.000 1.389 50 H HN 0.259 nan 8.280 nan 0.000 0.577 51 L N 1.276 122.526 121.223 0.045 0.000 2.490 51 L HA -0.046 4.294 4.340 -0.000 0.000 0.274 51 L C 1.062 177.935 176.870 0.004 0.000 1.201 51 L CA 0.127 54.979 54.840 0.019 0.000 0.869 51 L CB 0.727 42.791 42.059 0.008 0.000 1.123 51 L HN 0.181 nan 8.230 nan 0.000 0.484 52 K N 0.507 120.911 120.400 0.008 0.000 2.350 52 K HA 0.066 4.386 4.320 -0.000 0.000 0.196 52 K C 1.684 178.288 176.600 0.006 0.000 1.084 52 K CA 0.967 57.256 56.287 0.004 0.000 0.967 52 K CB 0.233 32.735 32.500 0.004 0.000 0.950 52 K HN 0.763 nan 8.250 nan 0.000 0.512 53 T N -1.464 113.096 114.554 0.011 0.000 3.107 53 T HA 0.203 4.553 4.350 -0.000 0.000 0.249 53 T C 0.641 175.358 174.700 0.029 0.000 1.096 53 T CA -0.159 61.952 62.100 0.017 0.000 1.012 53 T CB 0.111 68.989 68.868 0.016 0.000 0.977 53 T HN -0.222 nan 8.240 nan 0.000 0.527 54 V N 1.171 121.101 119.914 0.027 0.000 2.760 54 V HA 0.406 4.526 4.120 -0.000 0.000 0.309 54 V C -0.905 175.197 176.094 0.013 0.000 1.077 54 V CA -1.199 61.125 62.300 0.039 0.000 0.910 54 V CB 2.382 34.235 31.823 0.051 0.000 1.008 54 V HN 0.329 nan 8.190 nan 0.000 0.424 55 E N 2.613 122.828 120.200 0.025 0.000 2.200 55 E HA 0.658 5.008 4.350 -0.000 0.000 0.283 55 E C -0.256 176.294 176.600 -0.084 0.000 1.015 55 E CA -0.292 56.079 56.400 -0.049 0.000 0.819 55 E CB 1.686 31.393 29.700 0.012 0.000 1.081 55 E HN 0.832 nan 8.360 nan 0.000 0.397 56 A N 3.735 126.431 122.820 -0.208 0.000 2.304 56 A HA 0.559 4.879 4.320 -0.000 0.000 0.323 56 A C -1.444 175.967 177.584 -0.288 0.000 1.195 56 A CA -0.504 51.446 52.037 -0.145 0.000 0.826 56 A CB 0.370 19.282 19.000 -0.146 0.000 1.184 56 A HN 0.561 nan 8.150 nan 0.000 0.496 57 Y N 0.655 121.032 120.300 0.128 0.000 2.429 57 Y HA 0.376 4.926 4.550 -0.000 0.000 0.342 57 Y C 0.099 176.210 175.900 0.352 0.000 1.004 57 Y CA -0.851 57.381 58.100 0.220 0.000 1.075 57 Y CB 1.676 40.289 38.460 0.255 0.000 1.214 57 Y HN 0.681 nan 8.280 nan 0.000 0.455 58 D N 2.283 122.976 120.400 0.489 0.000 2.317 58 D HA 0.298 4.938 4.640 -0.000 0.000 0.252 58 D C -0.990 175.400 176.300 0.150 0.000 1.174 58 D CA 0.179 54.411 54.000 0.388 0.000 0.866 58 D CB 1.063 42.045 40.800 0.304 0.000 1.127 58 D HN 0.268 nan 8.370 nan 0.000 0.467 59 V N 3.613 123.492 119.914 -0.059 0.000 2.547 59 V HA 0.517 4.637 4.120 -0.000 0.000 0.299 59 V C 0.342 176.321 176.094 -0.191 0.000 1.040 59 V CA -0.532 61.650 62.300 -0.197 0.000 0.913 59 V CB 2.058 33.682 31.823 -0.332 0.000 0.992 59 V HN 0.620 nan 8.190 nan 0.000 0.449 60 T N 5.273 119.731 114.554 -0.161 0.000 2.886 60 T HA 0.783 5.133 4.350 -0.000 0.000 0.292 60 T C -0.863 173.831 174.700 -0.009 0.000 1.012 60 T CA -0.327 61.701 62.100 -0.121 0.000 0.982 60 T CB 1.344 70.141 68.868 -0.118 0.000 1.018 60 T HN 0.626 nan 8.240 nan 0.000 0.451 61 F N -0.927 118.967 119.950 -0.094 0.000 2.662 61 F HA 0.812 5.339 4.527 0.000 0.000 0.312 61 F C -0.784 174.997 175.800 -0.032 0.000 1.113 61 F CA -1.202 56.768 58.000 -0.050 0.000 0.951 61 F CB 1.010 40.013 39.000 0.006 0.000 1.344 61 F HN 0.338 nan 8.300 nan 0.000 0.462 62 S N 1.110 116.846 115.700 0.060 0.000 2.452 62 S HA 0.614 5.084 4.470 -0.000 0.000 0.284 62 S C 0.367 174.999 174.600 0.053 0.000 1.171 62 S CA -0.089 58.079 58.200 -0.053 0.000 1.064 62 S CB 0.848 64.058 63.200 0.016 0.000 0.967 62 S HN 1.083 nan 8.310 nan 0.000 0.484 63 G N 1.282 110.015 108.800 -0.112 0.000 3.365 63 G HA2 0.266 4.226 3.960 -0.000 0.000 0.185 63 G HA3 0.266 4.226 3.960 -0.000 0.000 0.185 63 G C -0.489 174.422 174.900 0.018 0.000 1.565 63 G CA -0.513 44.623 45.100 0.060 0.000 0.984 63 G HN 0.615 nan 8.290 nan 0.000 0.604 64 Y N 2.046 122.296 120.300 -0.082 0.000 2.802 64 Y HA 0.107 4.657 4.550 -0.000 0.000 0.333 64 Y C 1.378 177.112 175.900 -0.277 0.000 1.244 64 Y CA 0.633 58.662 58.100 -0.119 0.000 1.558 64 Y CB -0.032 38.369 38.460 -0.099 0.000 1.233 64 Y HN 0.504 nan 8.280 nan 0.000 0.547 65 R N 4.029 124.034 120.500 -0.825 0.000 3.405 65 R HA -0.246 4.094 4.340 -0.000 0.000 0.258 65 R C 1.107 176.474 176.300 -1.554 0.000 1.030 65 R CA 0.809 56.218 56.100 -1.151 0.000 0.691 65 R CB -2.045 27.659 30.300 -0.994 0.000 1.093 65 R HN 1.304 nan 8.270 nan 0.000 0.448 66 G N -0.549 107.606 108.800 -1.075 0.000 2.184 66 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.264 66 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.264 66 G C 0.134 174.756 174.900 -0.464 0.000 0.975 66 G CA 0.650 45.330 45.100 -0.700 0.000 0.642 66 G HN 0.523 nan 8.290 nan 0.000 0.536 67 Q N 0.291 119.811 119.800 -0.467 0.000 2.332 67 Q HA 0.408 4.748 4.340 -0.000 0.000 0.263 67 Q C 0.424 176.249 176.000 -0.291 0.000 0.979 67 Q CA -0.156 55.394 55.803 -0.422 0.000 0.885 67 Q CB 0.564 29.072 28.738 -0.382 0.000 1.218 67 Q HN 0.184 nan 8.270 nan 0.000 0.405 68 R N 2.617 122.975 120.500 -0.238 0.000 2.221 68 R HA 0.365 4.705 4.340 -0.000 0.000 0.327 68 R C -0.423 175.704 176.300 -0.289 0.000 1.033 68 R CA -0.343 55.606 56.100 -0.252 0.000 0.887 68 R CB 0.470 30.669 30.300 -0.169 0.000 1.057 68 R HN 0.528 nan 8.270 nan 0.000 0.455 69 I N 3.431 123.670 120.570 -0.552 0.000 2.404 69 I HA 0.309 4.479 4.170 -0.000 0.000 0.293 69 I C 0.619 176.438 176.117 -0.496 0.000 0.992 69 I CA -0.984 59.959 61.300 -0.595 0.000 1.149 69 I CB 1.398 38.813 38.000 -0.975 0.000 1.315 69 I HN 0.150 nan 8.210 nan 0.000 0.446 70 K N 3.513 123.720 120.400 -0.321 0.000 2.090 70 K HA 0.796 5.116 4.320 -0.000 0.000 0.250 70 K C 0.287 176.701 176.600 -0.311 0.000 1.004 70 K CA -0.448 55.644 56.287 -0.324 0.000 0.919 70 K CB 1.702 33.973 32.500 -0.383 0.000 1.045 70 K HN 0.936 nan 8.250 nan 0.000 0.471 71 G N -0.193 108.315 108.800 -0.487 0.000 2.506 71 G HA2 0.485 4.445 3.960 -0.000 0.000 0.292 71 G HA3 0.485 4.445 3.960 -0.000 0.000 0.292 71 G C -2.023 172.440 174.900 -0.729 0.000 1.425 71 G CA -0.957 43.787 45.100 -0.593 0.000 0.788 71 G HN 0.459 nan 8.290 nan 0.000 0.490 72 W N -0.543 120.534 121.300 -0.371 0.000 2.666 72 W HA 0.673 5.333 4.660 -0.000 0.000 0.334 72 W C -0.590 175.736 176.519 -0.322 0.000 1.051 72 W CA -0.968 56.234 57.345 -0.239 0.000 1.224 72 W CB 2.481 31.865 29.460 -0.126 0.000 1.405 72 W HN 0.441 nan 8.180 nan 0.000 0.513 73 L N 4.412 125.731 121.223 0.160 0.000 2.325 73 L HA 0.582 4.922 4.340 -0.000 0.000 0.281 73 L C -1.151 175.823 176.870 0.173 0.000 1.004 73 L CA -0.525 54.354 54.840 0.065 0.000 0.823 73 L CB 0.700 42.755 42.059 -0.008 0.000 1.236 73 L HN 0.322 nan 8.230 nan 0.000 0.415 74 L N 6.257 127.552 121.223 0.119 0.000 2.325 74 L HA 0.609 4.949 4.340 -0.000 0.000 0.281 74 L C -0.930 176.009 176.870 0.114 0.000 1.004 74 L CA -0.927 53.994 54.840 0.136 0.000 0.823 74 L CB 1.786 43.941 42.059 0.160 0.000 1.236 74 L HN 0.269 nan 8.230 nan 0.000 0.415 75 V N 4.539 124.528 119.914 0.126 0.000 2.378 75 V HA 0.352 4.472 4.120 -0.000 0.000 0.288 75 V C -2.032 174.131 176.094 0.116 0.000 1.016 75 V CA -1.707 60.666 62.300 0.121 0.000 0.840 75 V CB 1.704 33.639 31.823 0.187 0.000 0.994 75 V HN 0.582 nan 8.190 nan 0.000 0.431 76 P HA 0.171 nan 4.420 nan 0.000 0.271 76 P C -0.612 176.730 177.300 0.071 0.000 1.216 76 P CA -0.411 62.739 63.100 0.084 0.000 0.771 76 P CB 0.818 32.569 31.700 0.085 0.000 0.864 77 K N 3.598 124.032 120.400 0.056 0.000 2.166 77 K HA 0.289 4.609 4.320 -0.000 0.000 0.273 77 K C -0.052 176.569 176.600 0.035 0.000 1.095 77 K CA 0.077 56.392 56.287 0.047 0.000 0.985 77 K CB -0.354 32.167 32.500 0.035 0.000 1.172 77 K HN 0.465 nan 8.250 nan 0.000 0.401 78 L N 0.400 121.644 121.223 0.034 0.000 2.393 78 L HA 0.128 4.468 4.340 -0.000 0.000 0.260 78 L C 1.604 178.483 176.870 0.015 0.000 1.002 78 L CA -0.607 54.245 54.840 0.020 0.000 0.818 78 L CB 1.840 43.907 42.059 0.015 0.000 1.369 78 L HN 0.403 nan 8.230 nan 0.000 0.412 79 E N 0.757 120.961 120.200 0.007 0.000 2.058 79 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 79 E C 0.594 177.192 176.600 -0.003 0.000 0.997 79 E CA 1.246 57.647 56.400 0.002 0.000 0.801 79 E CB -0.021 29.678 29.700 -0.001 0.000 0.746 79 E HN 0.630 nan 8.360 nan 0.000 0.450 80 E N 0.127 120.322 120.200 -0.009 0.000 2.708 80 E HA -0.109 4.241 4.350 -0.000 0.000 0.260 80 E C 1.020 177.610 176.600 -0.015 0.000 0.937 80 E CA 0.130 56.519 56.400 -0.019 0.000 0.953 80 E CB 0.526 30.207 29.700 -0.033 0.000 0.915 80 E HN 0.323 nan 8.360 nan 0.000 0.487 81 E N 2.526 122.713 120.200 -0.022 0.000 2.033 81 E HA -0.019 4.331 4.350 -0.000 0.000 0.189 81 E C -0.084 176.500 176.600 -0.027 0.000 0.979 81 E CA 1.167 57.553 56.400 -0.023 0.000 0.802 81 E CB 0.269 29.951 29.700 -0.030 0.000 0.763 81 E HN 0.251 nan 8.360 nan 0.000 0.449 82 K N 1.201 121.576 120.400 -0.041 0.000 2.240 82 K HA 0.393 4.713 4.320 -0.000 0.000 0.271 82 K C -0.085 176.476 176.600 -0.065 0.000 1.018 82 K CA -0.289 55.968 56.287 -0.050 0.000 0.874 82 K CB 1.337 33.798 32.500 -0.064 0.000 1.098 82 K HN -0.004 nan 8.250 nan 0.000 0.458 83 L N 4.782 125.972 121.223 -0.055 0.000 2.330 83 L HA 0.479 4.819 4.340 -0.000 0.000 0.271 83 L C -2.024 174.768 176.870 -0.129 0.000 1.013 83 L CA -2.183 52.603 54.840 -0.091 0.000 0.816 83 L CB 1.945 43.980 42.059 -0.040 0.000 1.287 83 L HN 0.365 nan 8.230 nan 0.000 0.435 84 P HA 0.066 nan 4.420 nan 0.000 0.274 84 P C -1.181 176.102 177.300 -0.029 0.000 1.246 84 P CA -0.468 62.493 63.100 -0.232 0.000 0.795 84 P CB 1.326 32.744 31.700 -0.469 0.000 1.006 85 C N 1.942 121.298 119.300 0.093 0.000 2.535 85 C HA 0.518 4.978 4.460 -0.000 0.000 0.319 85 C C -0.830 174.194 174.990 0.058 0.000 1.171 85 C CA -0.347 58.734 59.018 0.105 0.000 1.394 85 C CB 0.700 28.450 27.740 0.018 0.000 1.990 85 C HN 0.340 nan 8.230 nan 0.000 0.466 86 V N 6.596 126.487 119.914 -0.039 0.000 2.370 86 V HA 0.389 4.509 4.120 -0.000 0.000 0.283 86 V C -0.022 175.964 176.094 -0.180 0.000 1.023 86 V CA -0.430 61.700 62.300 -0.284 0.000 0.857 86 V CB 1.530 32.853 31.823 -0.834 0.000 0.985 86 V HN 0.716 nan 8.190 nan 0.000 0.443 87 V N 4.981 124.758 119.914 -0.227 0.000 2.389 87 V HA 0.292 4.412 4.120 -0.000 0.000 0.264 87 V C 0.104 175.895 176.094 -0.504 0.000 1.049 87 V CA -0.319 61.796 62.300 -0.308 0.000 0.932 87 V CB 1.150 32.736 31.823 -0.394 0.000 1.011 87 V HN 0.947 nan 8.190 nan 0.000 0.475 88 Q N 4.802 124.355 119.800 -0.412 0.000 2.314 88 Q HA 0.465 4.805 4.340 -0.000 0.000 0.259 88 Q C -1.442 174.286 176.000 -0.454 0.000 0.951 88 Q CA -0.212 55.385 55.803 -0.343 0.000 0.909 88 Q CB 0.960 29.626 28.738 -0.121 0.000 1.236 88 Q HN 0.623 nan 8.270 nan 0.000 0.444 89 Y N 2.873 123.197 120.300 0.040 0.000 2.453 89 Y HA 0.572 5.122 4.550 0.000 0.000 0.326 89 Y C 0.021 176.000 175.900 0.132 0.000 1.186 89 Y CA -1.002 57.139 58.100 0.068 0.000 1.200 89 Y CB 1.084 39.596 38.460 0.087 0.000 1.247 89 Y HN 0.476 nan 8.280 nan 0.000 0.482 90 I N 0.883 121.657 120.570 0.339 0.000 2.562 90 I HA 0.534 4.704 4.170 -0.000 0.000 0.301 90 I C 0.717 177.082 176.117 0.414 0.000 1.003 90 I CA -1.082 60.440 61.300 0.369 0.000 1.127 90 I CB 1.743 39.904 38.000 0.269 0.000 1.304 90 I HN 0.762 nan 8.210 nan 0.000 0.446 91 G N 2.434 111.565 108.800 0.551 0.000 2.636 91 G HA2 0.064 4.024 3.960 -0.000 0.000 0.246 91 G HA3 0.064 4.024 3.960 -0.000 0.000 0.246 91 G C -0.793 174.444 174.900 0.562 0.000 1.216 91 G CA -0.086 45.333 45.100 0.533 0.000 0.854 91 G HN 0.528 nan 8.290 nan 0.000 0.572 92 Y N 0.911 121.415 120.300 0.341 0.000 2.712 92 Y HA -0.065 4.485 4.550 -0.000 0.000 0.333 92 Y C 1.452 177.579 175.900 0.378 0.000 1.225 92 Y CA 1.349 59.617 58.100 0.280 0.000 1.499 92 Y CB 0.357 38.895 38.460 0.130 0.000 1.288 92 Y HN 0.717 nan 8.280 nan 0.000 0.575 93 N N 1.663 120.252 118.700 -0.185 0.000 2.828 93 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 93 N C -0.183 175.200 175.510 -0.211 0.000 1.044 93 N CA 1.117 54.121 53.050 -0.078 0.000 0.851 93 N CB -1.227 37.399 38.487 0.232 0.000 1.136 93 N HN 0.855 nan 8.380 nan 0.000 0.572 94 G N -1.709 106.924 108.800 -0.278 0.000 2.552 94 G HA2 0.792 4.752 3.960 -0.000 0.000 0.318 94 G HA3 0.792 4.752 3.960 -0.000 0.000 0.318 94 G C 0.304 174.958 174.900 -0.411 0.000 1.240 94 G CA 0.152 44.776 45.100 -0.794 0.000 1.002 94 G HN 0.386 nan 8.290 nan 0.000 0.493 95 G N -1.710 106.856 108.800 -0.391 0.000 2.663 95 G HA2 0.451 4.411 3.960 -0.000 0.000 0.299 95 G HA3 0.451 4.411 3.960 -0.000 0.000 0.299 95 G C 0.671 175.549 174.900 -0.037 0.000 1.372 95 G CA -0.073 44.909 45.100 -0.195 0.000 0.781 95 G HN 0.757 nan 8.290 nan 0.000 0.491 96 R N -0.556 119.915 120.500 -0.049 0.000 2.241 96 R HA 0.266 4.606 4.340 -0.000 0.000 0.224 96 R C 1.582 178.202 176.300 0.534 0.000 1.101 96 R CA 1.276 57.428 56.100 0.086 0.000 0.995 96 R CB -0.675 29.409 30.300 -0.359 0.000 0.870 96 R HN 1.690 nan 8.270 nan 0.000 0.463 97 G N 0.897 109.821 108.800 0.207 0.000 2.634 97 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.309 97 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.309 97 G C -0.245 174.748 174.900 0.154 0.000 1.265 97 G CA 0.665 45.803 45.100 0.063 0.000 0.998 97 G HN 0.282 nan 8.290 nan 0.000 0.551 98 F N 1.327 121.370 119.950 0.155 0.000 2.483 98 F HA 0.554 5.081 4.527 -0.000 0.000 0.329 98 F C -1.015 174.569 175.800 -0.361 0.000 1.064 98 F CA -1.571 56.340 58.000 -0.149 0.000 0.986 98 F CB 1.774 40.482 39.000 -0.486 0.000 1.218 98 F HN 0.121 nan 8.300 nan 0.000 0.484 99 P HA -0.211 nan 4.420 nan 0.000 0.216 99 P C 1.054 178.322 177.300 -0.052 0.000 1.150 99 P CA 1.886 64.678 63.100 -0.514 0.000 0.843 99 P CB -0.276 31.055 31.700 -0.616 0.000 0.787 100 H N -2.209 116.848 119.070 -0.023 0.000 2.559 100 H HA 0.028 4.584 4.556 -0.000 0.000 0.273 100 H C 1.038 176.328 175.328 -0.064 0.000 1.000 100 H CA 0.741 56.773 56.048 -0.027 0.000 1.195 100 H CB -1.317 28.400 29.762 -0.075 0.000 1.368 100 H HN 0.089 nan 8.280 nan 0.000 0.592 101 D N -0.105 120.072 120.400 -0.373 0.000 2.363 101 D HA -0.074 4.566 4.640 -0.000 0.000 0.220 101 D C -0.287 175.540 176.300 -0.788 0.000 0.994 101 D CA 0.552 54.184 54.000 -0.612 0.000 0.890 101 D CB -0.058 40.202 40.800 -0.901 0.000 0.906 101 D HN 0.671 nan 8.370 nan 0.000 0.530 102 W N 0.565 121.935 121.300 0.116 0.000 1.433 102 W HA 0.346 5.006 4.660 -0.000 0.000 0.307 102 W C 1.010 177.634 176.519 0.176 0.000 0.846 102 W CA -0.386 57.060 57.345 0.169 0.000 2.535 102 W CB -0.332 29.243 29.460 0.191 0.000 1.570 102 W HN -0.210 nan 8.180 nan 0.000 0.544 103 L N 0.201 121.574 121.223 0.250 0.000 2.509 103 L HA 0.013 4.353 4.340 -0.000 0.000 0.222 103 L C 2.262 179.236 176.870 0.174 0.000 1.123 103 L CA 0.476 55.433 54.840 0.194 0.000 0.856 103 L CB -0.335 41.794 42.059 0.117 0.000 0.985 103 L HN 0.184 nan 8.230 nan 0.000 0.456 104 F N 0.465 120.430 119.950 0.025 0.000 2.010 104 F HA -0.250 4.277 4.527 0.000 0.000 0.296 104 F C 2.041 177.771 175.800 -0.118 0.000 1.146 104 F CA 1.837 59.751 58.000 -0.143 0.000 1.181 104 F CB -0.469 38.324 39.000 -0.346 0.000 0.965 104 F HN -0.034 nan 8.300 nan 0.000 0.480 105 W N 0.560 121.999 121.300 0.231 0.000 2.358 105 W HA -0.121 4.539 4.660 -0.000 0.000 0.303 105 W C -0.395 176.187 176.519 0.105 0.000 1.208 105 W CA 1.072 58.473 57.345 0.093 0.000 1.274 105 W CB -2.052 27.515 29.460 0.178 0.000 1.138 105 W HN 0.090 nan 8.180 nan 0.000 0.515 106 P HA -0.137 nan 4.420 nan 0.000 0.216 106 P C 0.725 178.097 177.300 0.121 0.000 1.153 106 P CA 1.639 64.875 63.100 0.227 0.000 0.858 106 P CB -0.112 31.703 31.700 0.192 0.000 0.789 110 Y N 0.774 121.169 120.300 0.159 0.000 2.360 110 Y HA 0.609 5.159 4.550 0.000 0.000 0.337 110 Y C 1.009 176.989 175.900 0.133 0.000 1.039 110 Y CA -1.138 57.053 58.100 0.151 0.000 1.109 110 Y CB 1.228 39.816 38.460 0.213 0.000 1.201 110 Y HN -0.019 nan 8.280 nan 0.000 0.458 111 I N 2.921 123.609 120.570 0.196 0.000 2.710 111 I HA -0.061 4.109 4.170 -0.000 0.000 0.286 111 I C -0.023 176.200 176.117 0.178 0.000 1.181 111 I CA 0.414 61.797 61.300 0.138 0.000 1.430 111 I CB 0.237 38.264 38.000 0.045 0.000 1.367 111 I HN 0.557 nan 8.210 nan 0.000 0.577 112 C N 7.868 127.269 119.300 0.167 0.000 2.346 112 C HA 0.436 4.896 4.460 -0.000 0.000 0.326 112 C C -0.424 174.644 174.990 0.131 0.000 1.224 112 C CA -0.741 58.382 59.018 0.175 0.000 1.408 112 C CB 0.070 27.985 27.740 0.292 0.000 2.089 112 C HN 0.627 nan 8.230 nan 0.000 0.456 113 F N 7.137 127.051 119.950 -0.060 0.000 2.334 113 F HA 0.623 5.150 4.527 -0.000 0.000 0.367 113 F C 0.075 175.767 175.800 -0.180 0.000 1.115 113 F CA -0.157 57.790 58.000 -0.089 0.000 1.116 113 F CB 0.808 39.739 39.000 -0.116 0.000 1.230 113 F HN 0.469 nan 8.300 nan 0.000 0.484 117 T N 2.333 116.834 114.554 -0.090 0.000 2.743 117 T HA 0.394 4.744 4.350 -0.000 0.000 0.292 117 T C 0.083 174.692 174.700 -0.152 0.000 0.972 117 T CA -0.747 61.301 62.100 -0.087 0.000 0.967 117 T CB 0.404 69.225 68.868 -0.079 0.000 0.926 117 T HN 0.316 nan 8.240 nan 0.000 0.459 118 R N 2.249 122.668 120.500 -0.135 0.000 2.486 118 R HA 0.345 4.685 4.340 -0.000 0.000 0.303 118 R C 1.218 177.445 176.300 -0.120 0.000 0.958 118 R CA 0.546 56.570 56.100 -0.127 0.000 1.077 118 R CB -0.597 29.634 30.300 -0.116 0.000 0.921 118 R HN 0.839 nan 8.270 nan 0.000 0.406 119 G N 1.523 110.238 108.800 -0.142 0.000 2.212 119 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.266 119 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.266 119 G C 0.375 175.160 174.900 -0.191 0.000 0.978 119 G CA 0.701 45.742 45.100 -0.098 0.000 0.632 119 G HN 0.700 nan 8.290 nan 0.000 0.537 120 Q N -0.897 118.644 119.800 -0.432 0.000 2.986 120 Q HA 0.463 4.803 4.340 -0.000 0.000 0.310 120 Q C 1.791 177.641 176.000 -0.250 0.000 1.148 120 Q CA -0.058 55.425 55.803 -0.534 0.000 0.373 120 Q CB -0.339 27.932 28.738 -0.779 0.000 5.539 120 Q HN 1.359 nan 8.270 nan 0.000 0.325 121 G N 0.492 109.130 108.800 -0.270 0.000 2.305 121 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.287 121 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.287 121 G C 0.249 175.043 174.900 -0.177 0.000 1.036 121 G CA 0.739 45.697 45.100 -0.236 0.000 0.887 121 G HN 0.299 nan 8.290 nan 0.000 0.505 122 S N -2.122 113.497 115.700 -0.136 0.000 2.820 122 S HA 0.366 4.836 4.470 -0.000 0.000 0.265 122 S C 1.913 176.503 174.600 -0.016 0.000 1.043 122 S CA 0.820 58.982 58.200 -0.064 0.000 1.245 122 S CB 0.657 63.843 63.200 -0.023 0.000 1.187 122 S HN 0.993 nan 8.310 nan 0.000 0.673 123 G N 1.104 109.896 108.800 -0.012 0.000 2.692 123 G HA2 0.088 4.048 3.960 -0.000 0.000 0.209 123 G HA3 0.088 4.048 3.960 -0.000 0.000 0.209 123 G C 1.039 176.055 174.900 0.195 0.000 1.166 123 G CA 0.490 45.659 45.100 0.115 0.000 0.844 123 G HN 0.590 nan 8.290 nan 0.000 0.596 124 W N -1.486 119.845 121.300 0.052 0.000 2.592 124 W HA 0.627 5.287 4.660 -0.000 0.000 0.306 124 W C -0.952 175.598 176.519 0.053 0.000 0.991 124 W CA -0.251 57.125 57.345 0.052 0.000 1.430 124 W CB 0.379 29.873 29.460 0.056 0.000 1.017 124 W HN 0.069 nan 8.180 nan 0.000 0.557 125 L N 3.028 123.920 121.223 -0.551 0.000 2.565 125 L HA 0.365 4.705 4.340 -0.000 0.000 0.261 125 L C -0.031 176.608 176.870 -0.385 0.000 0.932 125 L CA -1.212 53.347 54.840 -0.469 0.000 0.878 125 L CB 1.689 43.271 42.059 -0.795 0.000 1.333 125 L HN 0.066 nan 8.230 nan 0.000 0.409 126 K N 2.714 122.978 120.400 -0.227 0.000 2.295 126 K HA 0.722 5.042 4.320 -0.000 0.000 0.270 126 K C -0.210 176.267 176.600 -0.206 0.000 1.011 126 K CA 0.034 56.202 56.287 -0.199 0.000 0.953 126 K CB 1.002 33.396 32.500 -0.177 0.000 0.956 126 K HN 0.725 nan 8.250 nan 0.000 0.477 127 G N 0.721 109.408 108.800 -0.189 0.000 2.658 127 G HA2 0.313 4.273 3.960 -0.000 0.000 0.292 127 G HA3 0.313 4.273 3.960 -0.000 0.000 0.292 127 G C -0.876 173.919 174.900 -0.176 0.000 1.320 127 G CA -0.674 44.312 45.100 -0.191 0.000 0.933 127 G HN 0.716 nan 8.290 nan 0.000 0.476 128 D N -0.442 119.841 120.400 -0.196 0.000 2.520 128 D HA 0.129 4.769 4.640 -0.000 0.000 0.223 128 D C 0.107 176.303 176.300 -0.174 0.000 1.186 128 D CA 0.375 54.267 54.000 -0.181 0.000 0.821 128 D CB 1.273 41.948 40.800 -0.209 0.000 1.072 128 D HN 0.236 nan 8.370 nan 0.000 0.518 129 T N 3.711 118.157 114.554 -0.180 0.000 2.758 129 T HA 0.359 4.709 4.350 -0.000 0.000 0.285 129 T C -2.463 172.139 174.700 -0.163 0.000 0.981 129 T CA -1.272 60.728 62.100 -0.167 0.000 0.965 129 T CB 2.620 71.384 68.868 -0.174 0.000 0.927 129 T HN -0.072 nan 8.240 nan 0.000 0.448 130 P HA 0.310 nan 4.420 nan 0.000 0.276 130 P C -0.537 176.588 177.300 -0.291 0.000 1.252 130 P CA -0.450 62.487 63.100 -0.272 0.000 0.802 130 P CB 0.843 32.295 31.700 -0.413 0.000 1.035 131 D N -0.216 120.017 120.400 -0.278 0.000 2.340 131 D HA 0.300 4.940 4.640 -0.000 0.000 0.251 131 D C -1.228 174.809 176.300 -0.438 0.000 1.080 131 D CA -0.143 53.747 54.000 -0.183 0.000 0.971 131 D CB 0.300 41.097 40.800 -0.005 0.000 1.137 131 D HN 0.205 nan 8.370 nan 0.000 0.475 132 Y N 1.040 121.317 120.300 -0.039 0.000 2.333 132 Y HA 0.317 4.867 4.550 -0.000 0.000 0.324 132 Y C -1.906 173.981 175.900 -0.022 0.000 1.033 132 Y CA -1.829 56.254 58.100 -0.028 0.000 1.224 132 Y CB 1.881 40.326 38.460 -0.025 0.000 1.120 132 Y HN 0.191 nan 8.280 nan 0.000 0.457 133 P HA 0.045 nan 4.420 nan 0.000 0.272 133 P C -0.435 176.914 177.300 0.082 0.000 1.223 133 P CA -0.295 62.839 63.100 0.056 0.000 0.784 133 P CB 1.191 32.905 31.700 0.023 0.000 0.923 134 E N 1.750 121.986 120.200 0.060 0.000 1.833 134 E HA 0.166 4.516 4.350 -0.000 0.000 0.258 134 E C 1.468 178.096 176.600 0.047 0.000 1.257 134 E CA 0.558 57.000 56.400 0.070 0.000 1.003 134 E CB -0.974 28.768 29.700 0.070 0.000 1.068 134 E HN 0.758 nan 8.360 nan 0.000 0.422 135 G N 5.470 114.299 108.800 0.048 0.000 2.602 135 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.310 135 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.310 135 G C -1.918 172.997 174.900 0.024 0.000 1.183 135 G CA -0.271 44.849 45.100 0.034 0.000 0.979 135 G HN 0.492 nan 8.290 nan 0.000 0.545 136 P HA 0.530 nan 4.420 nan 0.000 0.275 136 P C -0.346 176.960 177.300 0.009 0.000 1.227 136 P CA -0.486 62.621 63.100 0.012 0.000 0.781 136 P CB 1.440 33.148 31.700 0.013 0.000 0.906 137 V N 3.624 123.539 119.914 0.002 0.000 2.304 137 V HA 0.084 4.204 4.120 -0.000 0.000 0.262 137 V C 0.398 176.496 176.094 0.006 0.000 1.061 137 V CA -0.431 61.867 62.300 -0.005 0.000 0.872 137 V CB -0.141 31.669 31.823 -0.022 0.000 1.077 137 V HN 0.526 nan 8.190 nan 0.000 0.480 138 D N 5.944 126.354 120.400 0.016 0.000 2.390 138 D HA 0.120 4.760 4.640 -0.000 0.000 0.236 138 D C -2.063 174.272 176.300 0.059 0.000 1.189 138 D CA -0.824 53.196 54.000 0.033 0.000 0.887 138 D CB 0.488 41.310 40.800 0.037 0.000 1.198 138 D HN 0.303 nan 8.370 nan 0.000 0.444 139 P HA -0.029 nan 4.420 nan 0.000 0.261 139 P C -0.617 176.830 177.300 0.245 0.000 1.165 139 P CA 0.579 63.755 63.100 0.127 0.000 0.759 139 P CB 0.203 31.984 31.700 0.135 0.000 0.772 140 Q N 1.623 121.571 119.800 0.247 0.000 2.511 140 Q HA 0.452 4.792 4.340 -0.000 0.000 0.289 140 Q C -1.483 174.710 176.000 0.322 0.000 1.021 140 Q CA -1.121 54.899 55.803 0.361 0.000 0.785 140 Q CB 0.893 29.712 28.738 0.136 0.000 1.472 140 Q HN 0.270 nan 8.270 nan 0.000 0.411 141 Y N 1.608 122.099 120.300 0.318 0.000 2.346 141 Y HA 0.336 4.886 4.550 -0.000 0.000 0.330 141 Y C -2.185 173.755 175.900 0.066 0.000 1.178 141 Y CA -1.703 56.512 58.100 0.192 0.000 1.331 141 Y CB 1.006 39.615 38.460 0.249 0.000 1.253 141 Y HN 0.518 nan 8.280 nan 0.000 0.529 142 P HA 0.158 nan 4.420 nan 0.000 0.261 142 P C -0.059 177.160 177.300 -0.134 0.000 1.173 142 P CA 1.692 64.593 63.100 -0.331 0.000 0.760 142 P CB 0.113 31.569 31.700 -0.406 0.000 0.783 143 G N 1.583 110.194 108.800 -0.315 0.000 2.352 143 G HA2 0.015 3.975 3.960 -0.000 0.000 0.324 143 G HA3 0.015 3.975 3.960 -0.000 0.000 0.324 143 G C -1.217 173.224 174.900 -0.764 0.000 1.249 143 G CA -0.940 43.895 45.100 -0.442 0.000 1.053 143 G HN 0.282 nan 8.290 nan 0.000 0.492 147 R N 1.730 122.201 120.500 -0.048 0.000 2.357 147 R HA 0.475 4.815 4.340 -0.000 0.000 0.330 147 R C 1.415 177.703 176.300 -0.020 0.000 1.102 147 R CA 1.384 57.428 56.100 -0.093 0.000 0.974 147 R CB -0.752 29.416 30.300 -0.220 0.000 1.002 147 R HN 0.778 nan 8.270 nan 0.000 0.463 148 G N 4.340 113.148 108.800 0.014 0.000 2.147 148 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 148 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 148 G C 0.477 175.446 174.900 0.116 0.000 1.005 148 G CA 0.213 45.347 45.100 0.056 0.000 0.713 148 G HN 0.720 nan 8.290 nan 0.000 0.515 149 I N 0.017 120.597 120.570 0.015 0.000 3.001 149 I HA 0.089 4.259 4.170 -0.000 0.000 0.268 149 I C 2.247 178.218 176.117 -0.244 0.000 1.267 149 I CA 0.626 61.794 61.300 -0.220 0.000 1.472 149 I CB 0.009 37.725 38.000 -0.473 0.000 1.089 149 I HN 0.354 nan 8.210 nan 0.000 0.468 150 L N 0.078 121.225 121.223 -0.126 0.000 2.622 150 L HA 0.032 4.372 4.340 -0.000 0.000 0.233 150 L C -0.097 176.736 176.870 -0.061 0.000 1.156 150 L CA 0.403 55.199 54.840 -0.074 0.000 0.866 150 L CB -0.447 41.599 42.059 -0.021 0.000 0.980 150 L HN 0.250 nan 8.230 nan 0.000 0.448 151 D N -1.344 119.016 120.400 -0.067 0.000 2.871 151 D HA 0.149 4.789 4.640 -0.000 0.000 0.209 151 D C -2.161 174.101 176.300 -0.063 0.000 1.292 151 D CA -1.437 52.523 54.000 -0.066 0.000 0.869 151 D CB 2.070 42.852 40.800 -0.030 0.000 1.663 151 D HN -0.345 nan 8.370 nan 0.000 0.557 152 P HA -0.112 nan 4.420 nan 0.000 0.218 152 P C 1.119 178.480 177.300 0.101 0.000 1.148 152 P CA 0.895 63.904 63.100 -0.150 0.000 0.822 152 P CB 0.435 31.469 31.700 -1.110 0.000 0.784 153 R N -0.322 120.217 120.500 0.065 0.000 2.148 153 R HA -0.031 4.309 4.340 -0.000 0.000 0.227 153 R C 2.092 178.466 176.300 0.123 0.000 1.103 153 R CA 1.876 58.088 56.100 0.187 0.000 0.983 153 R CB -0.825 29.545 30.300 0.116 0.000 0.874 153 R HN 0.341 nan 8.270 nan 0.000 0.451 154 T N -3.400 111.200 114.554 0.077 0.000 3.086 154 T HA 0.028 4.378 4.350 -0.000 0.000 0.250 154 T C 0.205 174.919 174.700 0.024 0.000 1.074 154 T CA -0.326 61.798 62.100 0.040 0.000 0.988 154 T CB -0.080 68.806 68.868 0.031 0.000 0.988 154 T HN 0.019 nan 8.240 nan 0.000 0.530 155 Y N 2.188 122.407 120.300 -0.134 0.000 2.442 155 Y HA 0.260 4.810 4.550 -0.000 0.000 0.330 155 Y C 1.268 176.973 175.900 -0.325 0.000 1.129 155 Y CA -2.281 55.663 58.100 -0.260 0.000 1.365 155 Y CB 0.388 38.571 38.460 -0.462 0.000 1.233 155 Y HN 0.194 nan 8.280 nan 0.000 0.529 156 Y N 4.867 124.554 120.300 -1.021 0.000 2.102 156 Y HA -0.374 4.176 4.550 0.000 0.000 0.280 156 Y C 1.198 176.500 175.900 -0.998 0.000 1.178 156 Y CA 2.254 59.796 58.100 -0.930 0.000 1.146 156 Y CB -0.551 37.365 38.460 -0.907 0.000 0.968 156 Y HN 0.749 nan 8.280 nan 0.000 0.504 157 Y N 0.125 119.687 120.300 -1.230 0.000 2.571 157 Y HA -0.044 4.506 4.550 -0.000 0.000 0.294 157 Y C 2.630 178.076 175.900 -0.757 0.000 1.141 157 Y CA 1.122 58.561 58.100 -1.101 0.000 1.308 157 Y CB -0.516 37.315 38.460 -1.048 0.000 1.002 157 Y HN 0.125 nan 8.280 nan 0.000 0.551 158 R N 0.752 121.080 120.500 -0.287 0.000 2.091 158 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 158 R C 2.023 178.268 176.300 -0.092 0.000 1.136 158 R CA 1.658 57.882 56.100 0.207 0.000 0.959 158 R CB 0.007 30.402 30.300 0.157 0.000 0.856 158 R HN 0.292 nan 8.270 nan 0.000 0.437 159 R N -0.339 119.826 120.500 -0.559 0.000 2.075 159 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 159 R C 2.365 178.490 176.300 -0.292 0.000 1.114 159 R CA 1.250 56.946 56.100 -0.673 0.000 0.972 159 R CB -0.351 29.421 30.300 -0.880 0.000 0.869 159 R HN 0.071 nan 8.270 nan 0.000 0.437 160 V N 1.266 120.905 119.914 -0.458 0.000 2.255 160 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 160 V C 2.188 178.350 176.094 0.114 0.000 1.051 160 V CA 1.797 63.951 62.300 -0.243 0.000 1.018 160 V CB -0.593 31.022 31.823 -0.347 0.000 0.641 160 V HN 0.117 nan 8.190 nan 0.000 0.445 161 F N 0.935 120.922 119.950 0.062 0.000 2.171 161 F HA -0.131 4.396 4.527 0.000 0.000 0.300 161 F C 2.628 178.458 175.800 0.049 0.000 1.090 161 F CA 1.509 59.522 58.000 0.021 0.000 1.293 161 F CB -1.967 37.064 39.000 0.052 0.000 1.013 161 F HN 0.153 nan 8.300 nan 0.000 0.486 162 T N -0.265 114.513 114.554 0.374 0.000 2.708 162 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 162 T C 1.512 176.357 174.700 0.241 0.000 1.037 162 T CA 1.606 63.898 62.100 0.320 0.000 1.146 162 T CB -0.383 68.739 68.868 0.424 0.000 0.865 162 T HN 0.101 nan 8.240 nan 0.000 0.435 163 D N 1.588 122.122 120.400 0.224 0.000 2.133 163 D HA -0.109 4.531 4.640 -0.000 0.000 0.192 163 D C 2.324 178.816 176.300 0.320 0.000 1.001 163 D CA 1.492 55.659 54.000 0.279 0.000 0.844 163 D CB -0.548 40.365 40.800 0.189 0.000 0.944 163 D HN 0.433 nan 8.370 nan 0.000 0.447 164 A N 0.451 123.379 122.820 0.179 0.000 1.930 164 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 164 A C 2.553 180.167 177.584 0.050 0.000 1.175 164 A CA 1.117 53.200 52.037 0.076 0.000 0.627 164 A CB -0.643 18.153 19.000 -0.341 0.000 0.815 164 A HN 0.156 nan 8.150 nan 0.000 0.443 165 V N 0.321 120.249 119.914 0.022 0.000 2.343 165 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 165 V C 2.651 178.738 176.094 -0.010 0.000 1.051 165 V CA 1.966 64.263 62.300 -0.005 0.000 1.036 165 V CB -0.763 31.065 31.823 0.008 0.000 0.654 165 V HN 0.466 nan 8.190 nan 0.000 0.451 166 R N 0.184 120.714 120.500 0.049 0.000 2.148 166 R HA 0.012 4.352 4.340 -0.000 0.000 0.227 166 R C 2.329 178.453 176.300 -0.292 0.000 1.103 166 R CA 1.298 57.409 56.100 0.018 0.000 0.983 166 R CB -0.884 29.559 30.300 0.238 0.000 0.874 166 R HN 0.542 nan 8.270 nan 0.000 0.451 167 A N 0.803 123.379 122.820 -0.407 0.000 1.933 167 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 167 A C 2.397 179.442 177.584 -0.899 0.000 1.175 167 A CA 1.290 52.749 52.037 -0.963 0.000 0.628 167 A CB -0.401 18.342 19.000 -0.427 0.000 0.814 167 A HN 0.088 nan 8.150 nan 0.000 0.444 168 V N 0.278 119.923 119.914 -0.449 0.000 2.343 168 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 168 V C 2.498 178.408 176.094 -0.306 0.000 1.051 168 V CA 2.022 64.113 62.300 -0.349 0.000 1.036 168 V CB -0.731 30.997 31.823 -0.160 0.000 0.654 168 V HN 0.503 nan 8.190 nan 0.000 0.451 169 E N 0.541 120.595 120.200 -0.245 0.000 2.072 169 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 169 E C 2.396 178.901 176.600 -0.158 0.000 0.985 169 E CA 1.524 57.834 56.400 -0.149 0.000 0.801 169 E CB -0.506 29.145 29.700 -0.082 0.000 0.750 169 E HN 0.575 nan 8.360 nan 0.000 0.452 170 A N 1.587 124.227 122.820 -0.299 0.000 1.902 170 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 170 A C 2.447 180.039 177.584 0.014 0.000 1.181 170 A CA 2.069 54.006 52.037 -0.167 0.000 0.623 170 A CB -0.622 18.148 19.000 -0.384 0.000 0.818 170 A HN 0.265 nan 8.150 nan 0.000 0.443 171 A N -0.028 122.553 122.820 -0.398 0.000 1.908 171 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 171 A C 2.495 180.067 177.584 -0.020 0.000 1.181 171 A CA 2.211 54.147 52.037 -0.169 0.000 0.627 171 A CB -1.071 17.672 19.000 -0.428 0.000 0.818 171 A HN 1.146 nan 8.150 nan 0.000 0.445 172 A N 0.164 122.937 122.820 -0.079 0.000 2.024 172 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 172 A C 2.409 179.999 177.584 0.009 0.000 1.164 172 A CA 2.222 54.237 52.037 -0.036 0.000 0.643 172 A CB -0.848 18.118 19.000 -0.057 0.000 0.806 172 A HN 1.087 nan 8.150 nan 0.000 0.451 173 S N -1.742 113.994 115.700 0.060 0.000 2.522 173 S HA 0.084 4.554 4.470 -0.000 0.000 0.227 173 S C 0.420 175.056 174.600 0.060 0.000 0.986 173 S CA -0.246 58.007 58.200 0.088 0.000 0.929 173 S CB -0.527 62.775 63.200 0.169 0.000 0.769 173 S HN 0.337 nan 8.310 nan 0.000 0.529 174 F N 3.652 123.507 119.950 -0.159 0.000 2.467 174 F HA 0.401 4.928 4.527 0.000 0.000 0.362 174 F C -1.801 173.852 175.800 -0.245 0.000 1.090 174 F CA -2.342 55.410 58.000 -0.412 0.000 1.202 174 F CB 1.215 39.809 39.000 -0.677 0.000 1.113 174 F HN -0.017 nan 8.300 nan 0.000 0.541 175 P HA -0.173 nan 4.420 nan 0.000 0.218 175 P C 0.537 177.689 177.300 -0.248 0.000 1.149 175 P CA 1.490 64.361 63.100 -0.382 0.000 0.817 175 P CB 0.050 31.496 31.700 -0.425 0.000 0.785 176 Q N -0.846 118.810 119.800 -0.239 0.000 2.482 176 Q HA 0.074 4.414 4.340 -0.000 0.000 0.209 176 Q C 0.111 176.149 176.000 0.063 0.000 0.961 176 Q CA 0.114 55.912 55.803 -0.008 0.000 0.945 176 Q CB -0.073 28.738 28.738 0.121 0.000 1.012 176 Q HN 0.107 nan 8.270 nan 0.000 0.515 177 V N 2.463 122.427 119.914 0.083 0.000 2.488 177 V HA 0.007 4.127 4.120 -0.000 0.000 0.277 177 V C 0.026 176.102 176.094 -0.031 0.000 1.046 177 V CA -0.464 61.859 62.300 0.039 0.000 0.986 177 V CB 1.080 32.938 31.823 0.058 0.000 0.989 177 V HN 0.123 nan 8.190 nan 0.000 0.475 178 D N 4.294 124.655 120.400 -0.065 0.000 2.352 178 D HA 0.111 4.751 4.640 -0.000 0.000 0.245 178 D C 1.063 177.296 176.300 -0.112 0.000 1.224 178 D CA 0.114 54.053 54.000 -0.102 0.000 0.879 178 D CB 1.191 41.903 40.800 -0.147 0.000 1.057 178 D HN 0.590 nan 8.370 nan 0.000 0.491 179 Q N 2.133 121.880 119.800 -0.087 0.000 2.437 179 Q HA -0.092 4.248 4.340 -0.000 0.000 0.210 179 Q C 0.694 176.643 176.000 -0.086 0.000 0.972 179 Q CA 0.685 56.443 55.803 -0.075 0.000 0.903 179 Q CB 0.451 29.157 28.738 -0.053 0.000 0.967 179 Q HN 0.503 nan 8.270 nan 0.000 0.486 180 E N 0.410 120.538 120.200 -0.119 0.000 2.481 180 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 180 E C 0.366 176.808 176.600 -0.264 0.000 1.047 180 E CA 0.489 56.809 56.400 -0.133 0.000 0.867 180 E CB 0.291 29.917 29.700 -0.123 0.000 0.858 180 E HN 0.243 nan 8.360 nan 0.000 0.513 181 R N 0.543 120.829 120.500 -0.357 0.000 2.795 181 R HA 0.390 4.730 4.340 -0.000 0.000 0.320 181 R C -0.261 175.914 176.300 -0.208 0.000 1.223 181 R CA -0.140 55.563 56.100 -0.661 0.000 1.305 181 R CB 0.557 30.250 30.300 -1.011 0.000 1.318 181 R HN -0.030 nan 8.270 nan 0.000 0.636 182 I N 1.512 122.052 120.570 -0.051 0.000 2.315 182 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 182 I C -0.004 176.160 176.117 0.078 0.000 1.006 182 I CA -0.854 60.446 61.300 0.001 0.000 1.265 182 I CB 1.654 39.631 38.000 -0.038 0.000 1.387 182 I HN -0.144 nan 8.210 nan 0.000 0.475 183 V N 7.180 127.122 119.914 0.047 0.000 2.581 183 V HA 0.482 4.602 4.120 -0.000 0.000 0.303 183 V C 0.064 176.106 176.094 -0.087 0.000 1.041 183 V CA -0.710 61.598 62.300 0.014 0.000 0.907 183 V CB 1.933 33.724 31.823 -0.054 0.000 0.994 183 V HN 0.533 nan 8.190 nan 0.000 0.442 184 I N 1.630 122.168 120.570 -0.053 0.000 2.412 184 I HA 0.992 5.162 4.170 -0.000 0.000 0.296 184 I C -0.155 175.929 176.117 -0.055 0.000 0.987 184 I CA -0.623 60.647 61.300 -0.050 0.000 1.180 184 I CB 1.811 39.859 38.000 0.081 0.000 1.340 184 I HN 0.641 nan 8.210 nan 0.000 0.455 185 A N 3.892 126.670 122.820 -0.070 0.000 2.520 185 A HA 0.993 5.313 4.320 -0.000 0.000 0.298 185 A C -0.430 177.206 177.584 0.086 0.000 1.051 185 A CA -0.226 51.795 52.037 -0.027 0.000 0.690 185 A CB 1.731 20.688 19.000 -0.072 0.000 1.281 185 A HN 1.300 nan 8.150 nan 0.000 0.402 186 G N -0.576 108.286 108.800 0.103 0.000 2.489 186 G HA2 0.658 4.618 3.960 -0.000 0.000 0.291 186 G HA3 0.658 4.618 3.960 -0.000 0.000 0.291 186 G C -0.534 174.429 174.900 0.105 0.000 1.487 186 G CA 0.223 45.421 45.100 0.164 0.000 0.795 186 G HN 1.502 nan 8.290 nan 0.000 0.513 187 G N -0.747 108.132 108.800 0.132 0.000 2.452 187 G HA2 0.674 4.634 3.960 -0.000 0.000 0.324 187 G HA3 0.674 4.634 3.960 -0.000 0.000 0.324 187 G C 0.523 175.508 174.900 0.142 0.000 1.214 187 G CA 1.101 46.248 45.100 0.078 0.000 0.947 187 G HN 2.058 nan 8.290 nan 0.000 0.478 188 S N 0.386 116.182 115.700 0.160 0.000 4.139 188 S HA -0.393 4.077 4.470 -0.000 0.000 0.603 188 S C 1.990 176.792 174.600 0.337 0.000 1.897 188 S CA 2.048 60.413 58.200 0.276 0.000 4.241 188 S CB -1.590 61.781 63.200 0.283 0.000 0.221 188 S HN 1.067 nan 8.310 nan 0.000 0.488 189 Q N 1.060 121.077 119.800 0.362 0.000 2.112 189 Q HA -0.100 4.240 4.340 -0.000 0.000 0.206 189 Q C 2.196 178.412 176.000 0.360 0.000 0.987 189 Q CA 2.303 58.398 55.803 0.486 0.000 0.858 189 Q CB -1.158 27.921 28.738 0.568 0.000 0.905 189 Q HN 0.818 nan 8.270 nan 0.000 0.420 190 G N -0.349 108.644 108.800 0.323 0.000 2.422 190 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 190 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 190 G C 1.276 176.307 174.900 0.219 0.000 1.146 190 G CA 0.714 45.998 45.100 0.307 0.000 0.769 190 G HN 0.532 nan 8.290 nan 0.000 0.547 191 G N 0.598 109.498 108.800 0.167 0.000 2.403 191 G HA2 0.138 4.098 3.960 -0.000 0.000 0.216 191 G HA3 0.138 4.098 3.960 -0.000 0.000 0.216 191 G C 1.740 176.664 174.900 0.041 0.000 1.154 191 G CA 1.227 46.369 45.100 0.070 0.000 0.784 191 G HN 0.542 nan 8.290 nan 0.000 0.538 192 G N 1.204 110.072 108.800 0.114 0.000 2.418 192 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 192 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 192 G C 1.759 176.587 174.900 -0.120 0.000 1.158 192 G CA 0.830 45.971 45.100 0.070 0.000 0.771 192 G HN 0.427 nan 8.290 nan 0.000 0.545 193 I N 1.395 121.922 120.570 -0.071 0.000 2.179 193 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 193 I C 3.304 179.102 176.117 -0.531 0.000 1.088 193 I CA 1.111 62.213 61.300 -0.330 0.000 1.357 193 I CB -0.231 37.636 38.000 -0.222 0.000 1.051 193 I HN 0.243 nan 8.210 nan 0.000 0.409 194 A N 0.424 123.085 122.820 -0.265 0.000 1.933 194 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 194 A C 2.225 179.692 177.584 -0.194 0.000 1.175 194 A CA 1.393 53.356 52.037 -0.124 0.000 0.628 194 A CB -0.742 18.306 19.000 0.080 0.000 0.814 194 A HN 0.358 nan 8.150 nan 0.000 0.444 195 L N -0.225 120.877 121.223 -0.202 0.000 2.046 195 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 195 L C 2.751 179.439 176.870 -0.303 0.000 1.077 195 L CA 2.046 56.812 54.840 -0.123 0.000 0.747 195 L CB -1.042 41.015 42.059 -0.004 0.000 0.896 195 L HN 0.376 nan 8.230 nan 0.000 0.432 196 A N -1.309 121.054 122.820 -0.763 0.000 1.877 196 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 196 A C 2.263 179.268 177.584 -0.964 0.000 1.186 196 A CA 2.060 53.158 52.037 -1.564 0.000 0.620 196 A CB -1.059 16.485 19.000 -2.426 0.000 0.822 196 A HN 0.280 nan 8.150 nan 0.000 0.443 197 V N 1.142 120.671 119.914 -0.643 0.000 2.490 197 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 197 V C 2.933 178.916 176.094 -0.185 0.000 1.061 197 V CA 2.229 64.315 62.300 -0.356 0.000 1.064 197 V CB -0.997 30.684 31.823 -0.236 0.000 0.670 197 V HN 0.829 nan 8.190 nan 0.000 0.461 198 S N 1.051 116.676 115.700 -0.125 0.000 2.419 198 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 198 S C 1.944 176.546 174.600 0.004 0.000 1.016 198 S CA 1.358 59.564 58.200 0.009 0.000 0.974 198 S CB -0.329 62.959 63.200 0.148 0.000 0.786 198 S HN 0.580 nan 8.310 nan 0.000 0.492 199 A N 1.008 123.800 122.820 -0.047 0.000 1.984 199 A HA 0.473 4.793 4.320 -0.000 0.000 0.214 199 A C 2.168 179.749 177.584 -0.006 0.000 1.173 199 A CA 0.525 52.573 52.037 0.018 0.000 0.673 199 A CB -0.345 18.761 19.000 0.177 0.000 0.830 199 A HN 0.512 nan 8.150 nan 0.000 0.453 200 L N -1.075 120.082 121.223 -0.109 0.000 2.357 200 L HA 0.131 4.471 4.340 -0.000 0.000 0.211 200 L C 1.310 178.152 176.870 -0.048 0.000 1.075 200 L CA 0.206 54.991 54.840 -0.092 0.000 0.830 200 L CB 0.038 41.956 42.059 -0.236 0.000 0.996 200 L HN 0.308 nan 8.230 nan 0.000 0.467 201 S N 0.180 115.843 115.700 -0.061 0.000 2.565 201 S HA 0.134 4.604 4.470 -0.000 0.000 0.274 201 S C 0.878 175.473 174.600 -0.008 0.000 1.309 201 S CA -0.399 57.782 58.200 -0.032 0.000 1.043 201 S CB 0.834 64.011 63.200 -0.038 0.000 0.939 201 S HN 0.155 nan 8.310 nan 0.000 0.504 202 K N 2.794 123.193 120.400 -0.002 0.000 2.374 202 K HA 0.186 4.506 4.320 -0.000 0.000 0.196 202 K C 1.155 177.757 176.600 0.003 0.000 1.023 202 K CA -0.062 56.228 56.287 0.006 0.000 1.103 202 K CB 0.255 32.761 32.500 0.011 0.000 0.848 202 K HN 0.464 nan 8.250 nan 0.000 0.528 203 K N 0.753 121.149 120.400 -0.008 0.000 2.308 203 K HA 0.157 4.477 4.320 -0.000 0.000 0.197 203 K C 0.774 177.371 176.600 -0.005 0.000 1.049 203 K CA 0.069 56.347 56.287 -0.015 0.000 0.991 203 K CB 0.565 33.042 32.500 -0.039 0.000 0.836 203 K HN 0.004 nan 8.250 nan 0.000 0.500 204 A N 2.048 124.870 122.820 0.004 0.000 2.440 204 A HA 0.109 4.429 4.320 -0.000 0.000 0.251 204 A C 0.829 178.453 177.584 0.065 0.000 1.089 204 A CA 0.117 52.170 52.037 0.026 0.000 0.779 204 A CB 0.439 19.455 19.000 0.026 0.000 1.022 204 A HN -0.007 nan 8.150 nan 0.000 0.492 205 K N 0.404 120.869 120.400 0.107 0.000 2.370 205 K HA 0.405 4.725 4.320 -0.000 0.000 0.194 205 K C 0.306 177.031 176.600 0.208 0.000 1.070 205 K CA 1.181 57.572 56.287 0.174 0.000 0.998 205 K CB 0.612 33.251 32.500 0.232 0.000 0.911 205 K HN 0.876 nan 8.250 nan 0.000 0.533 206 A N 0.960 123.892 122.820 0.186 0.000 2.604 206 A HA 0.594 4.914 4.320 -0.000 0.000 0.295 206 A C -1.962 175.684 177.584 0.103 0.000 1.067 206 A CA -0.753 51.380 52.037 0.161 0.000 0.683 206 A CB 1.288 20.365 19.000 0.129 0.000 1.281 206 A HN 0.071 nan 8.150 nan 0.000 0.407 207 L N 1.704 122.973 121.223 0.076 0.000 2.333 207 L HA 0.745 5.085 4.340 -0.000 0.000 0.280 207 L C -1.437 175.335 176.870 -0.164 0.000 1.004 207 L CA -0.341 54.471 54.840 -0.047 0.000 0.820 207 L CB 1.181 43.195 42.059 -0.075 0.000 1.247 207 L HN 0.584 nan 8.230 nan 0.000 0.416 208 L N 5.734 126.854 121.223 -0.173 0.000 2.276 208 L HA 0.458 4.798 4.340 -0.000 0.000 0.286 208 L C -0.793 175.918 176.870 -0.264 0.000 1.024 208 L CA -0.457 54.253 54.840 -0.218 0.000 0.826 208 L CB 1.456 43.464 42.059 -0.084 0.000 1.211 208 L HN 0.702 nan 8.230 nan 0.000 0.422 209 C N 3.464 122.487 119.300 -0.462 0.000 2.437 209 C HA 0.438 4.898 4.460 -0.000 0.000 0.307 209 C C -0.544 174.242 174.990 -0.339 0.000 1.093 209 C CA -0.604 58.101 59.018 -0.522 0.000 1.463 209 C CB 0.085 27.163 27.740 -1.103 0.000 1.926 209 C HN 0.676 nan 8.230 nan 0.000 0.420 210 D N 3.696 124.015 120.400 -0.135 0.000 2.168 210 D HA 0.316 4.956 4.640 -0.000 0.000 0.246 210 D C 0.769 177.073 176.300 0.006 0.000 1.050 210 D CA 0.266 54.233 54.000 -0.055 0.000 0.857 210 D CB 2.023 42.792 40.800 -0.051 0.000 1.169 210 D HN 1.073 nan 8.370 nan 0.000 0.453 211 V N -0.101 119.841 119.914 0.047 0.000 5.482 211 V HA -0.165 3.955 4.120 -0.000 0.000 0.262 211 V C -2.415 173.810 176.094 0.219 0.000 0.664 211 V CA -0.635 61.741 62.300 0.126 0.000 0.609 211 V CB -2.074 29.780 31.823 0.052 0.000 0.306 211 V HN 0.471 nan 8.190 nan 0.000 0.731 212 P HA 0.333 nan 4.420 nan 0.000 0.271 212 P C -0.320 177.179 177.300 0.331 0.000 1.216 212 P CA 0.044 63.282 63.100 0.229 0.000 0.771 212 P CB 1.065 32.874 31.700 0.182 0.000 0.864 213 F N 4.540 124.574 119.950 0.140 0.000 2.410 213 F HA 0.371 4.898 4.527 -0.000 0.000 0.324 213 F C 0.954 176.807 175.800 0.087 0.000 1.093 213 F CA -0.747 57.310 58.000 0.094 0.000 1.028 213 F CB 0.394 39.402 39.000 0.013 0.000 1.309 213 F HN 0.240 nan 8.300 nan 0.000 0.499 214 L N 1.511 122.368 121.223 -0.609 0.000 3.730 214 L HA -0.277 4.063 4.340 -0.000 0.000 0.410 214 L C -1.167 175.393 176.870 -0.516 0.000 1.234 214 L CA -0.246 54.256 54.840 -0.564 0.000 0.911 214 L CB -2.535 39.470 42.059 -0.091 0.000 1.942 214 L HN 0.509 nan 8.230 nan 0.000 0.860 215 C N -0.339 118.702 119.300 -0.431 0.000 2.441 215 C HA 0.590 5.050 4.460 -0.000 0.000 0.318 215 C C 1.053 175.939 174.990 -0.173 0.000 1.222 215 C CA -0.454 58.456 59.018 -0.181 0.000 1.474 215 C CB 1.094 28.884 27.740 0.082 0.000 2.125 215 C HN 0.576 nan 8.230 nan 0.000 0.479 216 H N 1.708 120.665 119.070 -0.187 0.000 2.672 216 H HA -0.166 4.390 4.556 -0.000 0.000 0.325 216 H C 0.293 175.587 175.328 -0.057 0.000 1.158 216 H CA 0.238 56.257 56.048 -0.049 0.000 1.134 216 H CB -1.432 28.348 29.762 0.031 0.000 1.553 216 H HN 0.746 nan 8.280 nan 0.000 0.419 217 F N 0.488 120.541 119.950 0.170 0.000 2.126 217 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 217 F C 2.679 178.505 175.800 0.042 0.000 1.096 217 F CA 1.901 59.958 58.000 0.096 0.000 1.255 217 F CB -0.309 38.868 39.000 0.295 0.000 0.997 217 F HN 0.256 nan 8.300 nan 0.000 0.479 218 R N 0.652 121.266 120.500 0.189 0.000 2.081 218 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 218 R C 2.258 178.432 176.300 -0.211 0.000 1.131 218 R CA 1.489 57.485 56.100 -0.172 0.000 0.960 218 R CB -0.383 29.749 30.300 -0.279 0.000 0.856 218 R HN 0.108 nan 8.270 nan 0.000 0.436 219 R N 0.038 120.304 120.500 -0.391 0.000 2.062 219 R HA 0.111 4.451 4.340 -0.000 0.000 0.229 219 R C 1.979 178.082 176.300 -0.329 0.000 1.128 219 R CA 1.741 57.563 56.100 -0.463 0.000 0.960 219 R CB -0.841 28.854 30.300 -1.008 0.000 0.855 219 R HN 0.252 nan 8.270 nan 0.000 0.432 220 A N 0.044 122.626 122.820 -0.397 0.000 1.892 220 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 220 A C 2.337 179.733 177.584 -0.312 0.000 1.188 220 A CA 2.042 53.777 52.037 -0.504 0.000 0.631 220 A CB -0.973 17.293 19.000 -1.223 0.000 0.822 220 A HN 0.221 nan 8.150 nan 0.000 0.447 221 V N -0.104 119.705 119.914 -0.175 0.000 2.626 221 V HA -0.223 3.897 4.120 -0.000 0.000 0.252 221 V C 2.616 178.704 176.094 -0.010 0.000 1.067 221 V CA 2.081 64.378 62.300 -0.005 0.000 1.081 221 V CB -0.498 31.426 31.823 0.168 0.000 0.686 221 V HN 0.732 nan 8.190 nan 0.000 0.468 222 Q N -1.044 118.723 119.800 -0.055 0.000 2.245 222 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 222 Q C 2.075 178.046 176.000 -0.050 0.000 0.955 222 Q CA 1.172 56.945 55.803 -0.050 0.000 0.870 222 Q CB 0.183 28.872 28.738 -0.081 0.000 0.945 222 Q HN 0.526 nan 8.270 nan 0.000 0.461 223 L N -0.235 120.949 121.223 -0.065 0.000 2.221 223 L HA 0.098 4.438 4.340 -0.000 0.000 0.202 223 L C 0.620 177.490 176.870 0.000 0.000 1.074 223 L CA 0.605 55.425 54.840 -0.033 0.000 0.795 223 L CB 0.781 42.824 42.059 -0.027 0.000 0.960 223 L HN 0.062 nan 8.230 nan 0.000 0.458 224 V N -3.120 116.780 119.914 -0.024 0.000 2.914 224 V HA 0.531 4.651 4.120 -0.000 0.000 0.314 224 V C -0.415 175.679 176.094 -0.000 0.000 1.084 224 V CA -0.327 61.956 62.300 -0.028 0.000 0.963 224 V CB 1.658 33.437 31.823 -0.072 0.000 1.025 224 V HN 0.306 nan 8.190 nan 0.000 0.432 225 D N 0.403 120.802 120.400 -0.001 0.000 2.501 225 D HA 0.111 4.751 4.640 -0.000 0.000 0.226 225 D C 0.644 176.952 176.300 0.012 0.000 1.198 225 D CA 0.421 54.425 54.000 0.006 0.000 0.830 225 D CB 0.006 40.816 40.800 0.017 0.000 1.014 225 D HN 0.840 nan 8.370 nan 0.000 0.496 226 T N -2.317 112.244 114.554 0.011 0.000 2.904 226 T HA 0.177 4.527 4.350 -0.000 0.000 0.290 226 T C 0.419 175.126 174.700 0.012 0.000 1.018 226 T CA -0.489 61.629 62.100 0.031 0.000 1.075 226 T CB 1.185 70.036 68.868 -0.028 0.000 0.986 226 T HN 0.092 nan 8.240 nan 0.000 0.523 227 H N 1.981 121.038 119.070 -0.021 0.000 2.551 227 H HA 0.196 4.752 4.556 -0.000 0.000 0.358 227 H C -1.522 173.680 175.328 -0.210 0.000 1.151 227 H CA -1.584 54.432 56.048 -0.053 0.000 1.374 227 H CB 1.391 31.142 29.762 -0.019 0.000 1.473 227 H HN 0.538 nan 8.280 nan 0.000 0.574 228 P HA -0.000 nan 4.420 nan 0.000 0.255 228 P C 0.707 178.008 177.300 0.003 0.000 1.248 228 P CA 0.411 63.382 63.100 -0.216 0.000 0.807 228 P CB 0.095 31.362 31.700 -0.723 0.000 1.150 229 Y N 1.169 121.573 120.300 0.174 0.000 2.207 229 Y HA -0.140 4.410 4.550 -0.000 0.000 0.287 229 Y C 2.576 178.473 175.900 -0.005 0.000 1.156 229 Y CA 1.075 59.281 58.100 0.175 0.000 1.182 229 Y CB -1.535 37.034 38.460 0.182 0.000 0.979 229 Y HN -0.033 nan 8.280 nan 0.000 0.521 230 A N 0.050 122.850 122.820 -0.034 0.000 2.076 230 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 230 A C 2.059 179.452 177.584 -0.318 0.000 1.160 230 A CA 1.689 53.586 52.037 -0.233 0.000 0.653 230 A CB -0.618 18.117 19.000 -0.442 0.000 0.801 230 A HN 0.574 nan 8.150 nan 0.000 0.455 231 E N -0.254 119.805 120.200 -0.235 0.000 2.118 231 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 231 E C 1.766 178.322 176.600 -0.072 0.000 0.992 231 E CA 1.334 57.668 56.400 -0.109 0.000 0.804 231 E CB -0.302 29.517 29.700 0.197 0.000 0.741 231 E HN 0.755 nan 8.360 nan 0.000 0.458 232 I N 0.876 121.458 120.570 0.020 0.000 2.163 232 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 232 I C 2.431 178.569 176.117 0.034 0.000 1.081 232 I CA 1.226 62.540 61.300 0.023 0.000 1.353 232 I CB -0.523 37.509 38.000 0.053 0.000 1.054 232 I HN 0.088 nan 8.210 nan 0.000 0.407 233 T N 0.969 115.534 114.554 0.018 0.000 2.665 233 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 233 T C 1.692 176.368 174.700 -0.040 0.000 1.035 233 T CA 1.752 63.861 62.100 0.015 0.000 1.151 233 T CB -0.420 68.446 68.868 -0.004 0.000 0.862 233 T HN 0.280 nan 8.240 nan 0.000 0.438 234 N N 0.617 119.203 118.700 -0.190 0.000 2.166 234 N HA -0.005 4.735 4.740 -0.000 0.000 0.186 234 N C 1.471 176.899 175.510 -0.136 0.000 1.019 234 N CA 0.690 53.554 53.050 -0.310 0.000 0.856 234 N CB -0.637 37.316 38.487 -0.890 0.000 0.993 234 N HN 0.386 nan 8.380 nan 0.000 0.426 235 F N 1.532 121.381 119.950 -0.167 0.000 2.134 235 F HA -0.055 4.472 4.527 0.000 0.000 0.299 235 F C 1.948 177.800 175.800 0.088 0.000 1.097 235 F CA 1.126 59.168 58.000 0.069 0.000 1.264 235 F CB -0.191 38.867 39.000 0.097 0.000 1.001 235 F HN -0.049 nan 8.300 nan 0.000 0.479 236 L N -0.033 121.340 121.223 0.250 0.000 2.141 236 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 236 L C 2.329 179.226 176.870 0.045 0.000 1.094 236 L CA 1.211 56.145 54.840 0.157 0.000 0.763 236 L CB -0.682 41.468 42.059 0.152 0.000 0.908 236 L HN 0.051 nan 8.230 nan 0.000 0.437 237 K N -0.642 119.760 120.400 0.004 0.000 2.211 237 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 237 K C 1.923 178.475 176.600 -0.080 0.000 1.047 237 K CA 1.671 57.940 56.287 -0.029 0.000 0.935 237 K CB -0.104 32.373 32.500 -0.037 0.000 0.728 237 K HN 0.325 nan 8.250 nan 0.000 0.452 238 T N -0.704 113.752 114.554 -0.162 0.000 2.988 238 T HA 0.017 4.367 4.350 -0.000 0.000 0.240 238 T C 0.541 175.011 174.700 -0.383 0.000 1.014 238 T CA 0.407 62.323 62.100 -0.306 0.000 1.155 238 T CB 0.062 68.651 68.868 -0.464 0.000 0.872 238 T HN 0.165 nan 8.240 nan 0.000 0.440 239 H N 2.581 121.492 119.070 -0.265 0.000 2.855 239 H HA 0.310 4.866 4.556 -0.000 0.000 0.238 239 H C 1.024 176.293 175.328 -0.098 0.000 1.847 239 H CA -0.058 55.843 56.048 -0.246 0.000 1.368 239 H CB 0.050 29.529 29.762 -0.472 0.000 1.758 239 H HN 0.264 nan 8.280 nan 0.000 0.546 240 R N 0.539 121.041 120.500 0.004 0.000 2.237 240 R HA -0.086 4.254 4.340 -0.000 0.000 0.219 240 R C 1.087 177.418 176.300 0.051 0.000 1.080 240 R CA 1.110 57.227 56.100 0.028 0.000 0.995 240 R CB 0.203 30.506 30.300 0.004 0.000 0.875 240 R HN 0.499 nan 8.270 nan 0.000 0.462 241 D N 0.209 120.642 120.400 0.055 0.000 2.355 241 D HA -0.087 4.553 4.640 -0.000 0.000 0.218 241 D C 0.818 177.161 176.300 0.071 0.000 1.004 241 D CA 0.568 54.601 54.000 0.056 0.000 0.880 241 D CB 0.159 40.986 40.800 0.045 0.000 0.911 241 D HN -0.000 nan 8.370 nan 0.000 0.528 242 K N 0.572 121.030 120.400 0.097 0.000 2.414 242 K HA 0.091 4.411 4.320 -0.000 0.000 0.204 242 K C 1.406 178.073 176.600 0.112 0.000 1.026 242 K CA -0.162 56.188 56.287 0.105 0.000 1.108 242 K CB 0.960 33.542 32.500 0.137 0.000 0.855 242 K HN 0.309 nan 8.250 nan 0.000 0.517 243 E N 2.068 122.345 120.200 0.127 0.000 2.038 243 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 243 E C 1.658 178.390 176.600 0.220 0.000 1.000 243 E CA 1.376 57.885 56.400 0.182 0.000 0.803 243 E CB 0.214 30.040 29.700 0.209 0.000 0.750 243 E HN 0.321 nan 8.360 nan 0.000 0.448 244 E N 0.159 120.454 120.200 0.159 0.000 2.051 244 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 244 E C 2.250 178.932 176.600 0.137 0.000 0.991 244 E CA 1.237 57.724 56.400 0.144 0.000 0.799 244 E CB -0.108 29.638 29.700 0.077 0.000 0.748 244 E HN 0.356 nan 8.360 nan 0.000 0.449 245 I N 0.289 120.910 120.570 0.085 0.000 2.179 245 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 245 I C 2.436 178.551 176.117 -0.004 0.000 1.088 245 I CA 0.691 62.021 61.300 0.050 0.000 1.357 245 I CB -0.139 37.878 38.000 0.028 0.000 1.051 245 I HN 0.040 nan 8.210 nan 0.000 0.409 246 V N 0.354 120.224 119.914 -0.073 0.000 2.295 246 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 246 V C 2.175 178.068 176.094 -0.335 0.000 1.049 246 V CA 2.046 64.172 62.300 -0.290 0.000 1.024 246 V CB -0.596 30.983 31.823 -0.407 0.000 0.648 246 V HN 0.255 nan 8.190 nan 0.000 0.447 247 F N -0.064 119.899 119.950 0.022 0.000 2.367 247 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 247 F C 2.457 178.377 175.800 0.200 0.000 1.094 247 F CA 1.327 59.378 58.000 0.085 0.000 1.409 247 F CB -0.518 38.560 39.000 0.130 0.000 1.064 247 F HN -0.007 nan 8.300 nan 0.000 0.528 248 R N 0.076 120.791 120.500 0.358 0.000 2.073 248 R HA -0.148 4.191 4.340 -0.000 0.000 0.234 248 R C 2.010 178.430 176.300 0.200 0.000 1.134 248 R CA 2.091 58.395 56.100 0.339 0.000 0.952 248 R CB -0.614 29.846 30.300 0.267 0.000 0.850 248 R HN 0.148 nan 8.270 nan 0.000 0.433 249 T N 1.667 116.277 114.554 0.093 0.000 2.652 249 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 249 T C 1.790 176.562 174.700 0.122 0.000 1.039 249 T CA 1.581 63.709 62.100 0.048 0.000 1.153 249 T CB -0.175 68.575 68.868 -0.197 0.000 0.863 249 T HN 0.194 nan 8.240 nan 0.000 0.428 250 L N 1.695 122.867 121.223 -0.085 0.000 2.191 250 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 250 L C 2.897 179.888 176.870 0.202 0.000 1.103 250 L CA 1.288 56.050 54.840 -0.131 0.000 0.769 250 L CB -0.847 40.855 42.059 -0.595 0.000 0.908 250 L HN 0.408 nan 8.230 nan 0.000 0.438 251 S N -0.375 115.372 115.700 0.079 0.000 2.387 251 S HA -0.267 4.203 4.470 -0.000 0.000 0.230 251 S C 1.832 176.390 174.600 -0.071 0.000 1.035 251 S CA 1.283 59.396 58.200 -0.145 0.000 1.014 251 S CB -0.819 61.905 63.200 -0.793 0.000 0.836 251 S HN 0.476 nan 8.310 nan 0.000 0.466 252 Y N 0.372 120.583 120.300 -0.148 0.000 2.571 252 Y HA 0.241 4.791 4.550 -0.000 0.000 0.294 252 Y C 1.054 176.768 175.900 -0.311 0.000 1.141 252 Y CA 0.362 58.205 58.100 -0.428 0.000 1.308 252 Y CB -0.264 37.473 38.460 -1.205 0.000 1.002 252 Y HN 0.340 nan 8.280 nan 0.000 0.551 253 F N -1.694 118.681 119.950 0.709 0.000 2.746 253 F HA 0.170 4.697 4.527 -0.000 0.000 0.320 253 F C 0.438 176.851 175.800 1.021 0.000 1.097 253 F CA -0.839 57.802 58.000 1.069 0.000 1.195 253 F CB 0.333 39.854 39.000 0.867 0.000 1.056 253 F HN -0.210 nan 8.300 nan 0.000 0.562 254 D N 0.916 121.784 120.400 0.780 0.000 2.343 254 D HA 0.102 4.742 4.640 -0.000 0.000 0.255 254 D C 1.511 178.037 176.300 0.378 0.000 1.187 254 D CA 0.415 54.752 54.000 0.561 0.000 0.875 254 D CB 1.895 42.922 40.800 0.379 0.000 1.136 254 D HN 0.330 nan 8.370 nan 0.000 0.469 255 G N 2.912 111.910 108.800 0.330 0.000 2.450 255 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 255 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 255 G C 1.648 176.681 174.900 0.221 0.000 1.130 255 G CA 0.562 45.854 45.100 0.319 0.000 0.760 255 G HN 0.498 nan 8.290 nan 0.000 0.557 256 V N 1.468 121.441 119.914 0.098 0.000 2.407 256 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 256 V C 2.581 178.574 176.094 -0.169 0.000 1.055 256 V CA 1.881 64.175 62.300 -0.011 0.000 1.049 256 V CB -0.413 31.342 31.823 -0.113 0.000 0.662 256 V HN 0.332 nan 8.190 nan 0.000 0.455 257 N N -0.203 118.341 118.700 -0.260 0.000 2.216 257 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 257 N C 1.633 176.850 175.510 -0.489 0.000 1.017 257 N CA 1.215 53.939 53.050 -0.543 0.000 0.861 257 N CB -0.397 37.605 38.487 -0.808 0.000 0.986 257 N HN 0.439 nan 8.380 nan 0.000 0.428 258 F N 1.556 121.463 119.950 -0.072 0.000 2.186 258 F HA 0.026 4.553 4.527 0.000 0.000 0.299 258 F C 2.397 178.172 175.800 -0.041 0.000 1.090 258 F CA 0.668 58.651 58.000 -0.028 0.000 1.307 258 F CB -0.858 38.131 39.000 -0.018 0.000 1.019 258 F HN -0.008 nan 8.300 nan 0.000 0.489 259 A N 0.228 123.164 122.820 0.193 0.000 1.908 259 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 259 A C 2.412 179.972 177.584 -0.039 0.000 1.181 259 A CA 1.875 54.036 52.037 0.207 0.000 0.627 259 A CB -1.351 17.838 19.000 0.316 0.000 0.818 259 A HN 0.300 nan 8.150 nan 0.000 0.445 260 A N -0.682 122.093 122.820 -0.075 0.000 2.125 260 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 260 A C 2.123 179.619 177.584 -0.147 0.000 1.156 260 A CA 1.496 53.457 52.037 -0.126 0.000 0.671 260 A CB -0.338 18.518 19.000 -0.241 0.000 0.794 260 A HN 0.592 nan 8.150 nan 0.000 0.459 261 R N -1.094 119.331 120.500 -0.126 0.000 2.308 261 R HA 0.356 4.696 4.340 -0.000 0.000 0.202 261 R C 0.544 176.782 176.300 -0.102 0.000 0.898 261 R CA 0.420 56.469 56.100 -0.085 0.000 1.046 261 R CB 0.237 30.532 30.300 -0.007 0.000 1.026 261 R HN 0.370 nan 8.270 nan 0.000 0.512 262 A N 1.215 123.915 122.820 -0.200 0.000 2.331 262 A HA 0.299 4.619 4.320 -0.000 0.000 0.283 262 A C 0.405 177.767 177.584 -0.371 0.000 1.142 262 A CA -0.321 51.576 52.037 -0.232 0.000 0.812 262 A CB 0.627 19.512 19.000 -0.192 0.000 1.074 262 A HN -0.025 nan 8.150 nan 0.000 0.497 263 K N 1.611 121.918 120.400 -0.154 0.000 2.412 263 K HA 0.171 4.491 4.320 -0.000 0.000 0.202 263 K C 0.678 177.297 176.600 0.031 0.000 1.102 263 K CA 0.231 56.465 56.287 -0.088 0.000 1.027 263 K CB -0.018 32.459 32.500 -0.037 0.000 0.931 263 K HN 0.874 nan 8.250 nan 0.000 0.557 264 I N 0.580 121.220 120.570 0.116 0.000 2.720 264 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 264 I C -2.427 173.874 176.117 0.307 0.000 1.090 264 I CA -2.269 59.142 61.300 0.186 0.000 1.384 264 I CB 0.281 38.383 38.000 0.169 0.000 1.420 264 I HN -0.254 nan 8.210 nan 0.000 0.575 265 P HA 0.195 nan 4.420 nan 0.000 0.266 265 P C -1.034 176.466 177.300 0.332 0.000 1.195 265 P CA 0.028 63.309 63.100 0.301 0.000 0.768 265 P CB 0.752 32.574 31.700 0.202 0.000 0.838 266 A N 3.021 126.025 122.820 0.307 0.000 2.486 266 A HA 0.667 4.987 4.320 -0.000 0.000 0.300 266 A C -1.735 175.771 177.584 -0.129 0.000 1.048 266 A CA -0.604 51.453 52.037 0.034 0.000 0.696 266 A CB 1.147 20.006 19.000 -0.236 0.000 1.278 266 A HN 0.488 nan 8.150 nan 0.000 0.405 267 L N 2.106 123.026 121.223 -0.504 0.000 2.319 267 L HA 0.806 5.146 4.340 -0.000 0.000 0.281 267 L C -1.638 175.059 176.870 -0.289 0.000 1.005 267 L CA -0.292 54.199 54.840 -0.581 0.000 0.828 267 L CB 0.382 41.717 42.059 -1.207 0.000 1.227 267 L HN 0.565 nan 8.230 nan 0.000 0.415 268 F N 2.296 122.078 119.950 -0.279 0.000 2.450 268 F HA 0.781 5.308 4.527 -0.000 0.000 0.328 268 F C 0.613 176.277 175.800 -0.227 0.000 1.068 268 F CA -0.157 57.700 58.000 -0.237 0.000 1.007 268 F CB 2.129 40.973 39.000 -0.260 0.000 1.251 268 F HN 0.570 nan 8.300 nan 0.000 0.492 269 S N 0.518 116.236 115.700 0.031 0.000 2.569 269 S HA 0.854 5.324 4.470 -0.000 0.000 0.280 269 S C -1.506 173.116 174.600 0.038 0.000 1.111 269 S CA -0.809 57.419 58.200 0.047 0.000 0.887 269 S CB 1.742 65.035 63.200 0.154 0.000 1.095 269 S HN 0.714 nan 8.310 nan 0.000 0.476 270 V N 0.666 120.620 119.914 0.066 0.000 2.932 270 V HA 0.817 4.937 4.120 -0.000 0.000 0.307 270 V C -0.159 176.045 176.094 0.182 0.000 1.147 270 V CA 0.038 62.380 62.300 0.071 0.000 0.951 270 V CB 1.976 33.748 31.823 -0.085 0.000 1.031 270 V HN 1.447 nan 8.190 nan 0.000 0.426 271 G N 5.857 114.767 108.800 0.183 0.000 2.370 271 G HA2 0.593 4.553 3.960 -0.000 0.000 0.317 271 G HA3 0.593 4.553 3.960 -0.000 0.000 0.317 271 G C -0.511 174.505 174.900 0.194 0.000 1.162 271 G CA -0.563 44.650 45.100 0.189 0.000 0.922 271 G HN 0.786 nan 8.290 nan 0.000 0.454 275 N N 3.803 122.280 118.700 -0.372 0.000 2.214 275 N HA 0.019 4.759 4.740 -0.000 0.000 0.214 275 N C 0.691 175.980 175.510 -0.368 0.000 1.132 275 N CA -0.132 52.448 53.050 -0.782 0.000 0.856 275 N CB 0.410 38.337 38.487 -0.934 0.000 1.020 275 N HN 0.289 nan 8.380 nan 0.000 0.509 276 I N 0.278 120.692 120.570 -0.261 0.000 2.729 276 I HA 0.121 4.291 4.170 -0.000 0.000 0.256 276 I C 0.228 176.324 176.117 -0.035 0.000 1.115 276 I CA 0.173 61.308 61.300 -0.274 0.000 1.446 276 I CB -0.673 36.900 38.000 -0.712 0.000 1.176 276 I HN 0.068 nan 8.210 nan 0.000 0.446 277 C N 3.601 122.908 119.300 0.010 0.000 2.492 277 C HA 0.424 4.884 4.460 -0.000 0.000 0.284 277 C C -2.277 172.853 174.990 0.232 0.000 1.082 277 C CA -1.291 57.890 59.018 0.271 0.000 1.555 277 C CB 0.160 28.095 27.740 0.325 0.000 1.798 277 C HN 0.120 nan 8.230 nan 0.000 0.413 278 P HA 0.100 nan 4.420 nan 0.000 0.267 278 P C -1.852 175.618 177.300 0.285 0.000 1.200 278 P CA -0.591 62.658 63.100 0.248 0.000 0.772 278 P CB 0.364 32.189 31.700 0.208 0.000 0.855 279 P HA -0.211 nan 4.420 nan 0.000 0.216 279 P C 1.423 178.959 177.300 0.393 0.000 1.150 279 P CA 1.803 65.112 63.100 0.348 0.000 0.837 279 P CB -0.425 31.459 31.700 0.306 0.000 0.786 280 S N -0.911 114.936 115.700 0.245 0.000 2.399 280 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 280 S C 1.990 176.872 174.600 0.469 0.000 1.022 280 S CA 1.958 60.298 58.200 0.234 0.000 0.983 280 S CB -2.131 61.023 63.200 -0.077 0.000 0.803 280 S HN 0.342 nan 8.310 nan 0.000 0.480 281 T N 0.278 115.040 114.554 0.345 0.000 2.857 281 T HA 0.045 4.395 4.350 -0.000 0.000 0.266 281 T C 1.801 176.691 174.700 0.316 0.000 1.048 281 T CA 1.041 63.348 62.100 0.346 0.000 1.139 281 T CB -0.956 68.017 68.868 0.175 0.000 0.874 281 T HN 0.231 nan 8.240 nan 0.000 0.455 282 V N 0.504 120.588 119.914 0.282 0.000 2.307 282 V HA -0.023 4.097 4.120 -0.000 0.000 0.245 282 V C 2.410 178.576 176.094 0.120 0.000 1.045 282 V CA 1.604 64.021 62.300 0.195 0.000 1.024 282 V CB -0.976 30.917 31.823 0.116 0.000 0.651 282 V HN 0.368 nan 8.190 nan 0.000 0.449 283 F N 0.746 120.821 119.950 0.208 0.000 2.171 283 F HA -0.094 4.433 4.527 0.000 0.000 0.300 283 F C 2.424 178.346 175.800 0.204 0.000 1.090 283 F CA 1.297 59.417 58.000 0.200 0.000 1.293 283 F CB -0.816 38.300 39.000 0.193 0.000 1.013 283 F HN 0.075 nan 8.300 nan 0.000 0.486 284 A N 0.028 123.094 122.820 0.410 0.000 1.883 284 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 284 A C 2.428 180.135 177.584 0.205 0.000 1.186 284 A CA 2.014 54.174 52.037 0.204 0.000 0.624 284 A CB -1.351 17.710 19.000 0.102 0.000 0.822 284 A HN 0.321 nan 8.150 nan 0.000 0.444 285 A N -1.647 121.297 122.820 0.206 0.000 1.873 285 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 285 A C 2.180 179.826 177.584 0.102 0.000 1.186 285 A CA 1.687 53.850 52.037 0.210 0.000 0.616 285 A CB -0.854 18.314 19.000 0.280 0.000 0.823 285 A HN 0.765 nan 8.150 nan 0.000 0.442 286 Y N 1.415 121.574 120.300 -0.234 0.000 2.181 286 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 286 Y C 2.067 177.806 175.900 -0.268 0.000 1.146 286 Y CA 2.072 59.779 58.100 -0.656 0.000 1.164 286 Y CB -0.232 37.726 38.460 -0.836 0.000 0.982 286 Y HN 0.317 nan 8.280 nan 0.000 0.515 287 N N -0.844 117.785 118.700 -0.119 0.000 2.244 287 N HA -0.174 4.566 4.740 -0.000 0.000 0.183 287 N C 1.264 176.585 175.510 -0.315 0.000 1.016 287 N CA 1.386 54.308 53.050 -0.213 0.000 0.866 287 N CB -0.589 37.833 38.487 -0.109 0.000 0.980 287 N HN 0.449 nan 8.380 nan 0.000 0.430 288 Y N -0.526 119.700 120.300 -0.124 0.000 2.523 288 Y HA 0.072 4.622 4.550 -0.000 0.000 0.279 288 Y C 0.246 176.080 175.900 -0.110 0.000 1.139 288 Y CA -0.466 57.562 58.100 -0.120 0.000 1.296 288 Y CB -0.469 37.921 38.460 -0.117 0.000 1.045 288 Y HN 0.004 nan 8.280 nan 0.000 0.538 289 Y N 0.812 121.053 120.300 -0.099 0.000 2.729 289 Y HA 0.158 4.708 4.550 -0.000 0.000 0.331 289 Y C 1.171 177.011 175.900 -0.100 0.000 1.208 289 Y CA -0.275 57.770 58.100 -0.091 0.000 1.521 289 Y CB 0.796 39.148 38.460 -0.180 0.000 1.233 289 Y HN 0.087 nan 8.280 nan 0.000 0.539 290 A N 4.627 127.117 122.820 -0.550 0.000 2.267 290 A HA 0.326 4.646 4.320 -0.000 0.000 0.213 290 A C 1.158 178.588 177.584 -0.257 0.000 1.192 290 A CA 0.518 52.371 52.037 -0.307 0.000 0.851 290 A CB -0.563 18.289 19.000 -0.247 0.000 0.881 290 A HN 0.855 nan 8.150 nan 0.000 0.494 291 G N -0.025 108.559 108.800 -0.360 0.000 2.535 291 G HA2 0.513 4.473 3.960 -0.000 0.000 0.303 291 G HA3 0.513 4.473 3.960 -0.000 0.000 0.303 291 G C -2.984 172.036 174.900 0.201 0.000 1.237 291 G CA -1.679 43.427 45.100 0.012 0.000 0.986 291 G HN 0.069 nan 8.290 nan 0.000 0.494 292 P HA 0.230 nan 4.420 nan 0.000 0.268 292 P C -0.665 176.801 177.300 0.277 0.000 1.204 292 P CA 0.148 63.362 63.100 0.190 0.000 0.768 292 P CB 0.648 32.441 31.700 0.154 0.000 0.842 293 K N 0.977 121.513 120.400 0.227 0.000 2.546 293 K HA 0.635 4.955 4.320 -0.000 0.000 0.264 293 K C -1.240 175.530 176.600 0.284 0.000 0.937 293 K CA -0.939 55.495 56.287 0.246 0.000 0.833 293 K CB 2.270 34.833 32.500 0.105 0.000 1.378 293 K HN 0.301 nan 8.250 nan 0.000 0.432 294 E N 1.575 121.963 120.200 0.314 0.000 2.393 294 E HA 0.533 4.883 4.350 -0.000 0.000 0.273 294 E C -1.454 175.199 176.600 0.087 0.000 0.918 294 E CA -1.076 55.465 56.400 0.236 0.000 0.773 294 E CB 2.998 32.790 29.700 0.153 0.000 1.275 294 E HN 0.541 nan 8.360 nan 0.000 0.451 295 I N 0.935 121.394 120.570 -0.186 0.000 2.533 295 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 295 I C -1.246 174.716 176.117 -0.259 0.000 1.056 295 I CA -0.793 60.242 61.300 -0.441 0.000 1.057 295 I CB 1.047 38.338 38.000 -1.182 0.000 1.240 295 I HN 0.305 nan 8.210 nan 0.000 0.423 296 R N 7.862 128.237 120.500 -0.208 0.000 2.265 296 R HA 0.552 4.892 4.340 -0.000 0.000 0.319 296 R C -1.068 175.002 176.300 -0.384 0.000 1.006 296 R CA -0.549 55.391 56.100 -0.266 0.000 0.880 296 R CB 1.208 31.415 30.300 -0.157 0.000 1.077 296 R HN 0.583 nan 8.270 nan 0.000 0.454 297 I N 3.829 124.114 120.570 -0.474 0.000 2.354 297 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 297 I C -0.684 175.106 176.117 -0.545 0.000 0.989 297 I CA -0.775 60.323 61.300 -0.336 0.000 1.188 297 I CB 1.014 38.938 38.000 -0.127 0.000 1.342 297 I HN 0.387 nan 8.210 nan 0.000 0.457 298 Y N 7.339 127.619 120.300 -0.034 0.000 2.575 298 Y HA 0.319 4.869 4.550 -0.000 0.000 0.326 298 Y C -1.866 173.985 175.900 -0.082 0.000 0.979 298 Y CA -2.171 55.898 58.100 -0.052 0.000 1.286 298 Y CB 0.732 39.166 38.460 -0.044 0.000 1.093 298 Y HN 0.449 nan 8.280 nan 0.000 0.501 299 P HA -0.111 nan 4.420 nan 0.000 0.221 299 P C 0.281 177.277 177.300 -0.506 0.000 1.150 299 P CA 1.536 64.409 63.100 -0.380 0.000 0.800 299 P CB 0.174 31.476 31.700 -0.664 0.000 0.787 300 Y N -1.786 118.557 120.300 0.073 0.000 2.467 300 Y HA 0.251 4.801 4.550 -0.000 0.000 0.250 300 Y C 0.493 176.432 175.900 0.064 0.000 1.155 300 Y CA -0.613 57.521 58.100 0.057 0.000 1.249 300 Y CB -0.759 37.717 38.460 0.027 0.000 1.146 300 Y HN -0.109 nan 8.280 nan 0.000 0.524 301 N N 0.496 119.292 118.700 0.160 0.000 2.509 301 N HA 0.089 4.829 4.740 -0.000 0.000 0.287 301 N C 0.178 175.761 175.510 0.121 0.000 1.121 301 N CA -0.435 52.683 53.050 0.113 0.000 0.977 301 N CB 0.711 39.233 38.487 0.058 0.000 1.167 301 N HN 0.074 nan 8.380 nan 0.000 0.476 302 N N 0.248 119.009 118.700 0.102 0.000 2.477 302 N HA -0.012 4.728 4.740 -0.000 0.000 0.284 302 N C 0.828 176.412 175.510 0.124 0.000 1.353 302 N CA 0.143 53.267 53.050 0.122 0.000 0.907 302 N CB -0.013 38.533 38.487 0.099 0.000 1.096 302 N HN 0.569 nan 8.380 nan 0.000 0.479 303 H N 0.450 119.517 119.070 -0.004 0.000 2.521 303 H HA 0.005 4.561 4.556 0.000 0.000 0.286 303 H C 1.584 176.883 175.328 -0.049 0.000 1.034 303 H CA 1.460 57.494 56.048 -0.023 0.000 1.278 303 H CB 0.012 29.744 29.762 -0.050 0.000 1.386 303 H HN 0.509 nan 8.280 nan 0.000 0.567 304 E N 0.423 120.564 120.200 -0.099 0.000 2.333 304 E HA -0.071 4.279 4.350 -0.000 0.000 0.198 304 E C 1.492 177.964 176.600 -0.212 0.000 1.007 304 E CA 0.836 57.130 56.400 -0.177 0.000 0.845 304 E CB -0.697 28.934 29.700 -0.114 0.000 0.766 304 E HN 0.522 nan 8.360 nan 0.000 0.507 305 G N 0.740 109.442 108.800 -0.163 0.000 2.611 305 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.301 305 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.301 305 G C 1.035 175.635 174.900 -0.501 0.000 1.233 305 G CA 1.057 46.038 45.100 -0.199 0.000 0.993 305 G HN 0.622 nan 8.290 nan 0.000 0.553 306 G N 0.494 108.762 108.800 -0.887 0.000 2.650 306 G HA2 0.459 4.419 3.960 -0.000 0.000 0.214 306 G HA3 0.459 4.419 3.960 -0.000 0.000 0.214 306 G C 1.950 176.564 174.900 -0.477 0.000 1.136 306 G CA 1.572 45.853 45.100 -1.365 0.000 0.789 306 G HN 2.508 nan 8.290 nan 0.000 0.536 307 G N 0.548 109.164 108.800 -0.306 0.000 2.652 307 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.318 307 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.318 307 G C 1.503 176.330 174.900 -0.122 0.000 1.295 307 G CA 0.923 45.920 45.100 -0.172 0.000 0.999 307 G HN 0.563 nan 8.290 nan 0.000 0.548 308 S N 0.207 115.874 115.700 -0.055 0.000 2.447 308 S HA 0.075 4.545 4.470 -0.000 0.000 0.233 308 S C 2.034 176.608 174.600 -0.043 0.000 1.006 308 S CA 1.899 60.048 58.200 -0.084 0.000 0.957 308 S CB -0.272 62.876 63.200 -0.087 0.000 0.773 308 S HN 0.425 nan 8.310 nan 0.000 0.507 309 F N 1.879 121.775 119.950 -0.090 0.000 2.134 309 F HA -0.126 4.401 4.527 0.000 0.000 0.299 309 F C 2.698 178.508 175.800 0.016 0.000 1.097 309 F CA 1.311 59.303 58.000 -0.013 0.000 1.264 309 F CB -0.599 38.420 39.000 0.032 0.000 1.001 309 F HN 0.163 nan 8.300 nan 0.000 0.479 310 Q N 0.617 120.498 119.800 0.135 0.000 2.167 310 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 310 Q C 2.101 178.126 176.000 0.041 0.000 0.970 310 Q CA 1.557 57.427 55.803 0.112 0.000 0.855 310 Q CB -0.467 28.276 28.738 0.009 0.000 0.911 310 Q HN 0.304 nan 8.270 nan 0.000 0.438 311 A N -0.454 122.321 122.820 -0.075 0.000 1.908 311 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 311 A C 2.246 179.855 177.584 0.042 0.000 1.181 311 A CA 1.760 53.683 52.037 -0.189 0.000 0.627 311 A CB -0.903 17.768 19.000 -0.549 0.000 0.818 311 A HN 0.278 nan 8.150 nan 0.000 0.445 312 V N 0.261 120.216 119.914 0.069 0.000 2.343 312 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 312 V C 2.516 178.703 176.094 0.155 0.000 1.051 312 V CA 2.049 64.416 62.300 0.111 0.000 1.036 312 V CB -0.716 31.133 31.823 0.042 0.000 0.654 312 V HN 0.515 nan 8.190 nan 0.000 0.451 313 E N -0.057 120.242 120.200 0.165 0.000 2.153 313 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 313 E C 2.254 178.990 176.600 0.227 0.000 0.988 313 E CA 1.204 57.717 56.400 0.188 0.000 0.811 313 E CB -0.202 29.608 29.700 0.183 0.000 0.746 313 E HN 0.697 nan 8.360 nan 0.000 0.466 314 Q N 0.137 120.074 119.800 0.229 0.000 2.046 314 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 314 Q C 2.405 178.676 176.000 0.451 0.000 0.975 314 Q CA 1.246 57.244 55.803 0.325 0.000 0.836 314 Q CB -0.021 28.941 28.738 0.373 0.000 0.896 314 Q HN 0.085 nan 8.270 nan 0.000 0.428 315 V N 1.494 121.657 119.914 0.416 0.000 2.287 315 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 315 V C 2.046 178.325 176.094 0.309 0.000 1.053 315 V CA 1.906 64.444 62.300 0.396 0.000 1.027 315 V CB -0.465 31.519 31.823 0.268 0.000 0.646 315 V HN 0.317 nan 8.190 nan 0.000 0.447 316 K N -0.767 119.783 120.400 0.251 0.000 2.057 316 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 316 K C 2.122 178.838 176.600 0.193 0.000 1.050 316 K CA 1.787 58.192 56.287 0.196 0.000 0.935 316 K CB -0.389 32.212 32.500 0.168 0.000 0.715 316 K HN 0.459 nan 8.250 nan 0.000 0.439 317 F N 2.046 122.053 119.950 0.096 0.000 2.095 317 F HA -0.191 4.336 4.527 0.000 0.000 0.298 317 F C 1.766 177.559 175.800 -0.012 0.000 1.104 317 F CA 1.410 59.438 58.000 0.047 0.000 1.232 317 F CB -0.155 38.876 39.000 0.050 0.000 0.987 317 F HN -0.116 nan 8.300 nan 0.000 0.475 318 L N 0.126 121.396 121.223 0.078 0.000 2.109 318 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 318 L C 2.573 179.395 176.870 -0.080 0.000 1.086 318 L CA 1.420 56.173 54.840 -0.145 0.000 0.760 318 L CB -0.786 41.375 42.059 0.169 0.000 0.910 318 L HN 0.113 nan 8.230 nan 0.000 0.437 319 K N 0.977 121.445 120.400 0.113 0.000 2.032 319 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 319 K C 2.250 178.870 176.600 0.033 0.000 1.048 319 K CA 1.738 58.106 56.287 0.136 0.000 0.927 319 K CB -0.004 32.583 32.500 0.144 0.000 0.712 319 K HN 0.094 nan 8.250 nan 0.000 0.441 320 K N 0.544 120.914 120.400 -0.049 0.000 2.057 320 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 320 K C 2.242 178.740 176.600 -0.171 0.000 1.049 320 K CA 1.264 57.497 56.287 -0.090 0.000 0.931 320 K CB -0.180 32.260 32.500 -0.101 0.000 0.714 320 K HN 0.142 nan 8.250 nan 0.000 0.440 321 L N 0.356 121.343 121.223 -0.392 0.000 2.046 321 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 321 L C 1.650 178.384 176.870 -0.226 0.000 1.077 321 L CA 1.771 56.315 54.840 -0.494 0.000 0.747 321 L CB -0.380 41.107 42.059 -0.954 0.000 0.896 321 L HN 0.121 nan 8.230 nan 0.000 0.432 322 F N -0.351 119.559 119.950 -0.067 0.000 2.698 322 F HA 0.230 4.757 4.527 0.000 0.000 0.295 322 F C 1.497 177.285 175.800 -0.021 0.000 1.124 322 F CA -0.480 57.502 58.000 -0.028 0.000 1.426 322 F CB -0.429 38.570 39.000 -0.002 0.000 1.120 322 F HN 0.167 nan 8.300 nan 0.000 0.583 323 E N 0.000 120.284 120.200 0.140 0.000 2.725 323 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 323 E CA 0.000 56.448 56.400 0.080 0.000 0.976 323 E CB 0.000 29.736 29.700 0.061 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440