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 3fyt_1_H DATA FIRST_RESID 4 DATA SEQUENCE FDLSLEELKK YKPKKTARPD FSDFWKKSLE ELRQVEAEPT LESYDYPVKG DATA SEQUENCE VKVYRLTYQS FGHSKIEGFY AVPDQTGPHP ALVRFHGYNA SYDGGIHDIV DATA SEQUENCE NWALHGYATF GMLVRGQGGS EDTSVTPGGH ALGWMTKGIL SKDTYYYRGV DATA SEQUENCE YLDAVRALEV IQSFPEVDEH RIGVIGGAQG GALAIAAAAL SDIPKVVVAD DATA SEQUENCE YPYLSNFERA VDVALEQPYL EINSYFRRNS DPKVEEKAFE TLSYFDLINL DATA SEQUENCE AGWVKQPTLM AIGLIDKITP PSTVFAAYNH LETDKDLKVY RYFGHEFIPA DATA SEQUENCE FQTEKLSFLQ KHLLL 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.774 175.800 -0.043 0.000 0.967 4 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 4 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 5 D N 2.384 122.291 120.400 -0.821 0.000 2.273 5 D HA 0.222 4.864 4.640 0.004 0.000 0.247 5 D C 0.409 176.499 176.300 -0.350 0.000 1.313 5 D CA 0.184 53.864 54.000 -0.533 0.000 0.974 5 D CB 0.546 40.917 40.800 -0.715 0.000 1.157 5 D HN 0.177 nan 8.370 nan 0.000 0.533 6 L N 0.228 121.256 121.223 -0.327 0.000 2.482 6 L HA 0.019 4.361 4.340 0.004 0.000 0.273 6 L C 1.368 178.066 176.870 -0.286 0.000 1.228 6 L CA -0.209 54.460 54.840 -0.285 0.000 0.827 6 L CB 0.394 42.256 42.059 -0.329 0.000 1.099 6 L HN 0.401 nan 8.230 nan 0.000 0.494 7 S N 0.982 116.546 115.700 -0.228 0.000 2.617 7 S HA 0.031 4.503 4.470 0.004 0.000 0.255 7 S C 0.771 175.218 174.600 -0.255 0.000 1.318 7 S CA -0.436 57.641 58.200 -0.205 0.000 0.978 7 S CB 0.503 63.615 63.200 -0.146 0.000 0.961 7 S HN 0.536 nan 8.310 nan 0.000 0.582 8 L N 0.688 121.785 121.223 -0.210 0.000 2.109 8 L HA 0.109 4.451 4.340 0.004 0.000 0.207 8 L C 2.447 179.187 176.870 -0.217 0.000 1.086 8 L CA 1.776 56.476 54.840 -0.233 0.000 0.760 8 L CB -1.325 40.654 42.059 -0.133 0.000 0.910 8 L HN 0.873 nan 8.230 nan 0.000 0.437 9 E N -0.550 119.562 120.200 -0.146 0.000 2.150 9 E HA -0.212 4.140 4.350 0.004 0.000 0.193 9 E C 1.936 178.464 176.600 -0.121 0.000 0.985 9 E CA 1.333 57.669 56.400 -0.105 0.000 0.814 9 E CB -0.004 29.653 29.700 -0.073 0.000 0.752 9 E HN 0.638 nan 8.360 nan 0.000 0.466 10 E N 0.569 120.674 120.200 -0.158 0.000 2.107 10 E HA -0.110 4.242 4.350 0.004 0.000 0.191 10 E C 2.179 178.668 176.600 -0.185 0.000 0.982 10 E CA 0.456 56.768 56.400 -0.147 0.000 0.809 10 E CB 0.027 29.628 29.700 -0.165 0.000 0.756 10 E HN 0.207 nan 8.360 nan 0.000 0.459 11 L N 1.183 122.186 121.223 -0.368 0.000 2.012 11 L HA -0.226 4.116 4.340 0.004 0.000 0.210 11 L C 2.295 178.909 176.870 -0.426 0.000 1.073 11 L CA 1.399 55.843 54.840 -0.660 0.000 0.748 11 L CB -0.334 40.858 42.059 -1.444 0.000 0.891 11 L HN 0.045 nan 8.230 nan 0.000 0.431 12 K N -0.243 120.009 120.400 -0.246 0.000 2.281 12 K HA -0.141 4.181 4.320 0.004 0.000 0.203 12 K C 1.725 178.382 176.600 0.095 0.000 1.046 12 K CA 0.876 57.218 56.287 0.092 0.000 0.938 12 K CB 0.048 32.593 32.500 0.075 0.000 0.737 12 K HN 0.215 nan 8.250 nan 0.000 0.458 13 K N -0.224 120.194 120.400 0.030 0.000 2.354 13 K HA 0.016 4.338 4.320 0.004 0.000 0.194 13 K C 0.056 176.695 176.600 0.065 0.000 1.038 13 K CA -0.069 56.237 56.287 0.031 0.000 1.052 13 K CB 0.130 32.633 32.500 0.006 0.000 0.861 13 K HN 0.067 nan 8.250 nan 0.000 0.535 14 Y N 3.267 123.535 120.300 -0.053 0.000 2.650 14 Y HA -0.014 4.538 4.550 0.004 0.000 0.342 14 Y C -0.113 175.772 175.900 -0.026 0.000 1.110 14 Y CA -0.053 58.022 58.100 -0.042 0.000 1.438 14 Y CB 0.070 38.499 38.460 -0.052 0.000 1.181 14 Y HN -0.170 nan 8.280 nan 0.000 0.526 15 K N 9.291 129.409 120.400 -0.471 0.000 2.803 15 K HA 0.320 4.642 4.320 0.004 0.000 0.229 15 K C -2.955 173.374 176.600 -0.452 0.000 1.084 15 K CA -1.686 54.276 56.287 -0.541 0.000 1.063 15 K CB 0.779 33.022 32.500 -0.428 0.000 1.254 15 K HN 0.419 nan 8.250 nan 0.000 0.551 16 P HA 0.053 nan 4.420 nan 0.000 0.272 16 P C -0.934 176.362 177.300 -0.007 0.000 1.223 16 P CA -0.229 62.738 63.100 -0.222 0.000 0.784 16 P CB 0.849 32.412 31.700 -0.228 0.000 0.923 17 K N 2.095 122.475 120.400 -0.033 0.000 2.448 17 K HA 0.076 4.398 4.320 0.004 0.000 0.278 17 K C 0.697 177.245 176.600 -0.087 0.000 1.009 17 K CA -0.017 56.252 56.287 -0.032 0.000 0.995 17 K CB 0.374 32.844 32.500 -0.050 0.000 0.917 17 K HN 0.347 nan 8.250 nan 0.000 0.481 18 K N 0.870 121.186 120.400 -0.140 0.000 2.494 18 K HA -0.062 4.260 4.320 0.004 0.000 0.273 18 K C 1.017 177.485 176.600 -0.221 0.000 0.970 18 K CA 0.642 56.757 56.287 -0.286 0.000 0.963 18 K CB 0.306 32.599 32.500 -0.346 0.000 0.913 18 K HN 0.703 nan 8.250 nan 0.000 0.502 19 T N -2.402 112.003 114.554 -0.249 0.000 3.091 19 T HA 0.251 4.603 4.350 0.004 0.000 0.277 19 T C 0.394 174.943 174.700 -0.252 0.000 0.996 19 T CA -0.565 61.421 62.100 -0.189 0.000 0.897 19 T CB 0.455 69.254 68.868 -0.115 0.000 1.109 19 T HN 0.525 nan 8.240 nan 0.000 0.534 20 A N 2.089 124.684 122.820 -0.375 0.000 2.520 20 A HA 0.557 4.879 4.320 0.004 0.000 0.245 20 A C 0.513 177.936 177.584 -0.269 0.000 1.072 20 A CA -0.279 51.477 52.037 -0.468 0.000 0.761 20 A CB 0.083 18.558 19.000 -0.875 0.000 1.004 20 A HN 0.403 nan 8.150 nan 0.000 0.499 21 R N 2.471 122.817 120.500 -0.256 0.000 2.637 21 R HA 0.338 4.680 4.340 0.004 0.000 0.269 21 R C -1.691 174.637 176.300 0.048 0.000 1.089 21 R CA -1.692 54.345 56.100 -0.105 0.000 1.177 21 R CB -0.293 29.947 30.300 -0.101 0.000 1.091 21 R HN 0.450 nan 8.270 nan 0.000 0.540 22 P HA -0.121 nan 4.420 nan 0.000 0.219 22 P C -0.177 177.231 177.300 0.180 0.000 1.146 22 P CA 1.288 64.452 63.100 0.106 0.000 0.808 22 P CB 0.163 31.908 31.700 0.075 0.000 0.779 23 D N -2.092 118.445 120.400 0.228 0.000 2.358 23 D HA -0.022 4.620 4.640 0.004 0.000 0.224 23 D C 1.379 177.922 176.300 0.404 0.000 1.123 23 D CA -0.574 53.586 54.000 0.265 0.000 0.833 23 D CB -1.061 39.861 40.800 0.204 0.000 0.946 23 D HN 0.105 nan 8.370 nan 0.000 0.505 24 F N 1.769 121.897 119.950 0.297 0.000 2.065 24 F HA -0.260 4.269 4.527 0.003 0.000 0.298 24 F C 2.422 178.537 175.800 0.525 0.000 1.112 24 F CA 1.895 60.124 58.000 0.382 0.000 1.212 24 F CB -0.317 38.770 39.000 0.146 0.000 0.975 24 F HN 0.057 nan 8.300 nan 0.000 0.476 25 S N -0.164 115.934 115.700 0.663 0.000 2.368 25 S HA -0.207 4.265 4.470 0.004 0.000 0.225 25 S C 1.846 176.641 174.600 0.326 0.000 1.030 25 S CA 1.720 60.297 58.200 0.629 0.000 0.999 25 S CB -0.649 62.873 63.200 0.536 0.000 0.844 25 S HN 0.501 nan 8.310 nan 0.000 0.459 26 D N 0.374 120.915 120.400 0.236 0.000 2.117 26 D HA -0.100 4.542 4.640 0.004 0.000 0.197 26 D C 1.646 177.973 176.300 0.045 0.000 0.987 26 D CA 1.036 55.109 54.000 0.122 0.000 0.829 26 D CB -0.540 40.327 40.800 0.112 0.000 0.961 26 D HN 0.511 nan 8.370 nan 0.000 0.460 27 F N 0.433 120.314 119.950 -0.115 0.000 2.091 27 F HA -0.224 4.304 4.527 0.002 0.000 0.299 27 F C 2.026 177.572 175.800 -0.424 0.000 1.103 27 F CA 1.562 59.340 58.000 -0.371 0.000 1.228 27 F CB -0.643 37.958 39.000 -0.665 0.000 0.984 27 F HN -0.021 nan 8.300 nan 0.000 0.477 28 W N 0.870 121.948 121.300 -0.370 0.000 2.418 28 W HA -0.070 4.593 4.660 0.005 0.000 0.292 28 W C 2.611 178.961 176.519 -0.282 0.000 1.213 28 W CA 0.908 58.008 57.345 -0.409 0.000 1.283 28 W CB -0.401 29.001 29.460 -0.097 0.000 1.119 28 W HN -0.151 nan 8.180 nan 0.000 0.542 29 K N 1.643 122.066 120.400 0.037 0.000 2.103 29 K HA -0.197 4.125 4.320 0.004 0.000 0.207 29 K C 1.445 178.006 176.600 -0.064 0.000 1.048 29 K CA 1.551 57.830 56.287 -0.013 0.000 0.930 29 K CB -0.270 32.228 32.500 -0.004 0.000 0.716 29 K HN 0.176 nan 8.250 nan 0.000 0.444 30 K N 0.042 120.368 120.400 -0.125 0.000 2.167 30 K HA 0.024 4.346 4.320 0.004 0.000 0.203 30 K C 2.266 178.767 176.600 -0.165 0.000 1.052 30 K CA 0.976 57.187 56.287 -0.126 0.000 0.956 30 K CB 0.089 32.518 32.500 -0.119 0.000 0.735 30 K HN 0.044 nan 8.250 nan 0.000 0.451 31 S N 1.573 117.079 115.700 -0.324 0.000 2.368 31 S HA -0.048 4.424 4.470 0.004 0.000 0.224 31 S C 1.901 176.440 174.600 -0.101 0.000 1.029 31 S CA 0.949 58.953 58.200 -0.327 0.000 0.988 31 S CB -0.162 62.642 63.200 -0.659 0.000 0.838 31 S HN 0.178 nan 8.310 nan 0.000 0.462 32 L N 1.123 122.321 121.223 -0.042 0.000 2.083 32 L HA -0.135 4.207 4.340 0.004 0.000 0.209 32 L C 2.696 179.565 176.870 -0.002 0.000 1.083 32 L CA 1.332 56.173 54.840 0.002 0.000 0.752 32 L CB -0.445 41.615 42.059 0.001 0.000 0.899 32 L HN 0.263 nan 8.230 nan 0.000 0.433 33 E N 0.576 120.766 120.200 -0.017 0.000 2.106 33 E HA -0.257 4.095 4.350 0.004 0.000 0.192 33 E C 1.997 178.604 176.600 0.012 0.000 0.984 33 E CA 1.351 57.746 56.400 -0.009 0.000 0.806 33 E CB 0.004 29.693 29.700 -0.018 0.000 0.750 33 E HN 0.380 nan 8.360 nan 0.000 0.458 34 E N -0.761 119.458 120.200 0.032 0.000 2.204 34 E HA -0.139 4.213 4.350 0.004 0.000 0.194 34 E C 1.921 178.584 176.600 0.105 0.000 0.989 34 E CA 0.801 57.247 56.400 0.077 0.000 0.824 34 E CB -0.080 29.715 29.700 0.158 0.000 0.756 34 E HN 0.302 nan 8.360 nan 0.000 0.477 35 L N 0.926 122.226 121.223 0.128 0.000 2.109 35 L HA -0.072 4.270 4.340 0.004 0.000 0.207 35 L C 2.271 179.167 176.870 0.043 0.000 1.086 35 L CA 1.572 56.489 54.840 0.128 0.000 0.760 35 L CB -0.291 41.838 42.059 0.116 0.000 0.910 35 L HN -0.070 nan 8.230 nan 0.000 0.437 36 R N -0.836 119.678 120.500 0.023 0.000 2.241 36 R HA -0.145 4.197 4.340 0.004 0.000 0.224 36 R C 1.943 178.243 176.300 0.000 0.000 1.101 36 R CA 1.084 57.185 56.100 0.002 0.000 0.995 36 R CB -0.067 30.229 30.300 -0.005 0.000 0.870 36 R HN 0.555 nan 8.270 nan 0.000 0.463 37 Q N -0.077 119.723 119.800 -0.000 0.000 2.224 37 Q HA -0.019 4.324 4.340 0.004 0.000 0.203 37 Q C 0.377 176.374 176.000 -0.004 0.000 0.970 37 Q CA 0.675 56.477 55.803 -0.002 0.000 0.865 37 Q CB 0.139 28.872 28.738 -0.007 0.000 0.922 37 Q HN 0.119 nan 8.270 nan 0.000 0.445 38 V N 2.742 122.631 119.914 -0.041 0.000 2.406 38 V HA 0.070 4.193 4.120 0.004 0.000 0.272 38 V C 0.513 176.617 176.094 0.017 0.000 1.043 38 V CA -0.412 61.860 62.300 -0.047 0.000 0.915 38 V CB 1.366 33.080 31.823 -0.181 0.000 0.988 38 V HN 0.067 nan 8.190 nan 0.000 0.466 39 E N 2.870 123.103 120.200 0.055 0.000 2.344 39 E HA 0.214 4.566 4.350 0.004 0.000 0.270 39 E C 1.056 177.690 176.600 0.058 0.000 1.021 39 E CA 0.333 56.760 56.400 0.046 0.000 0.887 39 E CB 1.780 31.510 29.700 0.050 0.000 0.997 39 E HN 0.766 nan 8.360 nan 0.000 0.429 40 A N 4.344 127.187 122.820 0.037 0.000 1.877 40 A HA -0.206 4.116 4.320 0.004 0.000 0.216 40 A C 0.621 178.257 177.584 0.086 0.000 1.186 40 A CA 1.364 53.436 52.037 0.059 0.000 0.620 40 A CB -0.419 18.567 19.000 -0.024 0.000 0.822 40 A HN 0.887 nan 8.150 nan 0.000 0.443 41 E N -0.709 119.523 120.200 0.054 0.000 2.238 41 E HA -0.155 4.197 4.350 0.004 0.000 0.219 41 E C -2.163 174.479 176.600 0.070 0.000 1.275 41 E CA 0.288 56.720 56.400 0.054 0.000 0.714 41 E CB -1.720 28.013 29.700 0.055 0.000 1.154 41 E HN 0.647 nan 8.360 nan 0.000 0.363 42 P HA -0.030 nan 4.420 nan 0.000 0.268 42 P C -0.023 177.314 177.300 0.062 0.000 1.205 42 P CA 0.427 63.584 63.100 0.096 0.000 0.771 42 P CB 1.185 32.934 31.700 0.083 0.000 0.858 43 T N 0.240 114.831 114.554 0.060 0.000 2.916 43 T HA 0.668 5.020 4.350 0.004 0.000 0.292 43 T C -0.976 173.742 174.700 0.031 0.000 1.055 43 T CA -0.852 61.270 62.100 0.036 0.000 1.009 43 T CB 1.380 70.273 68.868 0.043 0.000 1.118 43 T HN 0.207 nan 8.240 nan 0.000 0.497 44 L N 1.249 122.482 121.223 0.016 0.000 2.470 44 L HA 0.569 4.911 4.340 0.004 0.000 0.268 44 L C -0.918 176.029 176.870 0.129 0.000 0.964 44 L CA -0.359 54.498 54.840 0.028 0.000 0.839 44 L CB 1.986 43.945 42.059 -0.166 0.000 1.276 44 L HN 0.909 nan 8.230 nan 0.000 0.403 45 E N 2.023 122.375 120.200 0.254 0.000 2.238 45 E HA 0.524 4.877 4.350 0.004 0.000 0.267 45 E C -0.840 176.025 176.600 0.442 0.000 0.887 45 E CA -0.818 55.757 56.400 0.291 0.000 0.769 45 E CB 1.909 31.745 29.700 0.226 0.000 1.187 45 E HN 0.481 nan 8.360 nan 0.000 0.416 46 S N 1.528 117.433 115.700 0.342 0.000 2.576 46 S HA 0.156 4.628 4.470 0.004 0.000 0.276 46 S C -1.053 173.666 174.600 0.198 0.000 1.339 46 S CA -0.092 58.208 58.200 0.167 0.000 1.039 46 S CB 0.174 63.418 63.200 0.075 0.000 0.902 46 S HN 0.374 nan 8.310 nan 0.000 0.516 47 Y N 1.766 122.046 120.300 -0.033 0.000 2.373 47 Y HA 0.269 4.822 4.550 0.004 0.000 0.336 47 Y C -0.799 175.099 175.900 -0.004 0.000 0.979 47 Y CA -1.090 57.041 58.100 0.052 0.000 1.080 47 Y CB 1.032 39.596 38.460 0.173 0.000 1.190 47 Y HN 0.536 nan 8.280 nan 0.000 0.446 48 D N 4.995 125.138 120.400 -0.429 0.000 2.351 48 D HA 0.118 4.761 4.640 0.004 0.000 0.251 48 D C -1.401 174.763 176.300 -0.228 0.000 1.137 48 D CA 0.779 54.614 54.000 -0.275 0.000 0.879 48 D CB 1.052 41.702 40.800 -0.251 0.000 1.181 48 D HN 0.569 nan 8.370 nan 0.000 0.448 49 Y N 2.812 123.006 120.300 -0.176 0.000 2.399 49 Y HA 0.204 4.756 4.550 0.004 0.000 0.327 49 Y C -2.297 173.562 175.900 -0.069 0.000 1.111 49 Y CA -1.942 56.098 58.100 -0.100 0.000 1.047 49 Y CB 2.061 40.493 38.460 -0.046 0.000 1.259 49 Y HN 0.169 nan 8.280 nan 0.000 0.434 50 P HA 0.080 nan 4.420 nan 0.000 0.245 50 P C -0.921 176.356 177.300 -0.038 0.000 1.670 50 P CA 0.690 63.664 63.100 -0.209 0.000 1.146 50 P CB 0.280 31.808 31.700 -0.286 0.000 1.954 51 V N 2.036 122.025 119.914 0.125 0.000 2.971 51 V HA 0.430 4.552 4.120 0.004 0.000 0.309 51 V C -0.933 175.199 176.094 0.065 0.000 1.130 51 V CA -1.084 61.310 62.300 0.156 0.000 0.964 51 V CB 3.075 35.071 31.823 0.289 0.000 1.029 51 V HN 0.272 nan 8.190 nan 0.000 0.427 52 K N 3.926 124.346 120.400 0.033 0.000 2.206 52 K HA 0.642 4.964 4.320 0.004 0.000 0.264 52 K C 0.593 177.192 176.600 -0.002 0.000 0.967 52 K CA 0.399 56.691 56.287 0.007 0.000 0.844 52 K CB 1.295 33.793 32.500 -0.003 0.000 1.099 52 K HN 1.706 nan 8.250 nan 0.000 0.441 53 G N 1.543 110.338 108.800 -0.009 0.000 2.143 53 G HA2 -0.190 3.773 3.960 0.004 0.000 0.249 53 G HA3 -0.190 3.773 3.960 0.004 0.000 0.249 53 G C -0.579 174.303 174.900 -0.030 0.000 0.981 53 G CA 0.133 45.222 45.100 -0.018 0.000 0.665 53 G HN 0.504 nan 8.290 nan 0.000 0.528 54 V N 0.005 119.900 119.914 -0.031 0.000 2.808 54 V HA 0.542 4.664 4.120 0.004 0.000 0.308 54 V C -0.129 175.926 176.094 -0.066 0.000 1.099 54 V CA -1.166 61.102 62.300 -0.055 0.000 0.920 54 V CB 2.110 33.895 31.823 -0.063 0.000 1.014 54 V HN 0.245 nan 8.190 nan 0.000 0.425 55 K N 2.776 123.128 120.400 -0.081 0.000 2.235 55 K HA 0.740 5.062 4.320 0.004 0.000 0.266 55 K C -1.171 175.275 176.600 -0.257 0.000 0.980 55 K CA -0.546 55.647 56.287 -0.157 0.000 0.849 55 K CB 2.159 34.626 32.500 -0.054 0.000 1.098 55 K HN 0.451 nan 8.250 nan 0.000 0.445 56 V N 4.242 123.938 119.914 -0.363 0.000 2.483 56 V HA 0.445 4.568 4.120 0.004 0.000 0.295 56 V C -0.947 174.950 176.094 -0.329 0.000 1.035 56 V CA -0.787 61.380 62.300 -0.222 0.000 0.896 56 V CB 0.623 32.412 31.823 -0.057 0.000 0.986 56 V HN 0.615 nan 8.190 nan 0.000 0.447 57 Y N 2.181 122.637 120.300 0.260 0.000 2.609 57 Y HA 0.758 5.311 4.550 0.004 0.000 0.342 57 Y C -0.073 176.064 175.900 0.393 0.000 1.058 57 Y CA -1.214 57.084 58.100 0.331 0.000 1.055 57 Y CB 1.724 40.364 38.460 0.301 0.000 1.292 57 Y HN 0.495 nan 8.280 nan 0.000 0.476 58 R N 1.906 122.683 120.500 0.462 0.000 2.265 58 R HA 0.598 4.940 4.340 0.004 0.000 0.328 58 R C -2.045 174.392 176.300 0.227 0.000 0.969 58 R CA -0.586 55.640 56.100 0.209 0.000 0.832 58 R CB 0.567 30.922 30.300 0.092 0.000 1.139 58 R HN 0.648 nan 8.270 nan 0.000 0.457 59 L N 3.943 125.306 121.223 0.235 0.000 2.322 59 L HA 0.726 5.068 4.340 0.004 0.000 0.281 59 L C -0.857 176.083 176.870 0.116 0.000 1.014 59 L CA 0.150 55.089 54.840 0.165 0.000 0.815 59 L CB 1.990 44.102 42.059 0.088 0.000 1.247 59 L HN 0.883 nan 8.230 nan 0.000 0.421 60 T N 1.647 116.244 114.554 0.071 0.000 2.906 60 T HA 0.818 5.170 4.350 0.004 0.000 0.295 60 T C -0.916 173.836 174.700 0.088 0.000 1.075 60 T CA -0.468 61.635 62.100 0.005 0.000 1.005 60 T CB 1.607 70.465 68.868 -0.015 0.000 1.136 60 T HN 0.779 nan 8.240 nan 0.000 0.498 61 Y N -1.261 119.036 120.300 -0.006 0.000 2.677 61 Y HA 0.686 5.238 4.550 0.003 0.000 0.334 61 Y C -1.206 174.701 175.900 0.012 0.000 1.196 61 Y CA -1.492 56.598 58.100 -0.016 0.000 1.059 61 Y CB 0.947 39.368 38.460 -0.064 0.000 1.315 61 Y HN 0.541 nan 8.280 nan 0.000 0.455 62 Q N 1.769 121.711 119.800 0.238 0.000 2.235 62 Q HA 0.613 4.955 4.340 0.004 0.000 0.250 62 Q C -0.723 175.414 176.000 0.228 0.000 0.909 62 Q CA -0.298 55.597 55.803 0.153 0.000 0.910 62 Q CB 2.056 30.872 28.738 0.130 0.000 1.223 62 Q HN 0.851 nan 8.270 nan 0.000 0.432 63 S N 0.969 116.752 115.700 0.140 0.000 2.911 63 S HA 0.528 5.000 4.470 0.004 0.000 0.319 63 S C -0.921 173.729 174.600 0.084 0.000 1.154 63 S CA -0.680 57.624 58.200 0.173 0.000 0.857 63 S CB 0.394 63.743 63.200 0.249 0.000 1.279 63 S HN 0.475 nan 8.310 nan 0.000 0.593 64 F N 2.229 122.166 119.950 -0.021 0.000 2.594 64 F HA 0.314 4.843 4.527 0.003 0.000 0.384 64 F C 1.581 177.329 175.800 -0.087 0.000 1.060 64 F CA 1.794 59.756 58.000 -0.064 0.000 1.278 64 F CB -0.163 38.828 39.000 -0.014 0.000 0.977 64 F HN 0.903 nan 8.300 nan 0.000 0.576 65 G N 5.038 113.314 108.800 -0.873 0.000 2.180 65 G HA2 -0.369 3.593 3.960 0.004 0.000 0.263 65 G HA3 -0.369 3.593 3.960 0.004 0.000 0.263 65 G C 0.318 175.093 174.900 -0.210 0.000 0.989 65 G CA 0.444 45.178 45.100 -0.609 0.000 0.692 65 G HN 1.496 nan 8.290 nan 0.000 0.526 66 H N -1.558 117.437 119.070 -0.125 0.000 2.839 66 H HA -0.161 4.397 4.556 0.003 0.000 0.298 66 H C 0.628 175.933 175.328 -0.038 0.000 1.224 66 H CA 1.156 57.170 56.048 -0.057 0.000 1.144 66 H CB -1.896 27.828 29.762 -0.063 0.000 1.372 66 H HN 0.597 nan 8.280 nan 0.000 0.408 67 S N 0.709 116.425 115.700 0.028 0.000 2.537 67 S HA 0.239 4.711 4.470 0.004 0.000 0.275 67 S C 0.839 175.435 174.600 -0.007 0.000 1.272 67 S CA -0.709 57.502 58.200 0.018 0.000 1.050 67 S CB 2.134 65.345 63.200 0.019 0.000 0.961 67 S HN 0.302 nan 8.310 nan 0.000 0.496 68 K N 4.108 124.492 120.400 -0.026 0.000 2.273 68 K HA 0.216 4.538 4.320 0.004 0.000 0.287 68 K C -0.632 175.878 176.600 -0.149 0.000 1.089 68 K CA -0.384 55.859 56.287 -0.074 0.000 0.909 68 K CB 0.058 32.533 32.500 -0.042 0.000 1.123 68 K HN 0.400 nan 8.250 nan 0.000 0.473 69 I N 4.591 124.969 120.570 -0.319 0.000 2.440 69 I HA 0.204 4.376 4.170 0.004 0.000 0.294 69 I C 0.515 176.403 176.117 -0.381 0.000 0.995 69 I CA -0.257 60.800 61.300 -0.405 0.000 1.306 69 I CB 1.080 38.680 38.000 -0.668 0.000 1.407 69 I HN 0.779 nan 8.210 nan 0.000 0.501 70 E N 3.883 123.991 120.200 -0.154 0.000 2.450 70 E HA 0.902 5.254 4.350 0.004 0.000 0.272 70 E C -0.638 175.995 176.600 0.055 0.000 0.967 70 E CA -1.142 55.237 56.400 -0.035 0.000 0.818 70 E CB 2.741 32.384 29.700 -0.095 0.000 1.401 70 E HN 0.703 nan 8.360 nan 0.000 0.450 71 G N -0.245 108.589 108.800 0.056 0.000 2.328 71 G HA2 0.300 4.262 3.960 0.004 0.000 0.299 71 G HA3 0.300 4.262 3.960 0.004 0.000 0.299 71 G C -1.716 173.189 174.900 0.008 0.000 1.435 71 G CA -1.135 43.903 45.100 -0.104 0.000 0.865 71 G HN 0.324 nan 8.290 nan 0.000 0.601 72 F N 0.102 120.099 119.950 0.079 0.000 2.375 72 F HA 0.604 5.133 4.527 0.004 0.000 0.333 72 F C 0.025 176.062 175.800 0.395 0.000 1.104 72 F CA -0.222 57.867 58.000 0.148 0.000 1.149 72 F CB 1.510 40.489 39.000 -0.035 0.000 1.190 72 F HN 0.480 nan 8.300 nan 0.000 0.533 73 Y N 2.535 123.150 120.300 0.527 0.000 2.329 73 Y HA 0.676 5.229 4.550 0.004 0.000 0.328 73 Y C -1.091 175.048 175.900 0.397 0.000 0.992 73 Y CA -1.444 56.950 58.100 0.490 0.000 1.151 73 Y CB 0.891 39.644 38.460 0.488 0.000 1.150 73 Y HN 0.633 nan 8.280 nan 0.000 0.450 74 A N 5.417 128.193 122.820 -0.073 0.000 2.330 74 A HA 0.862 5.184 4.320 0.004 0.000 0.327 74 A C -1.658 175.732 177.584 -0.325 0.000 1.155 74 A CA -0.633 51.305 52.037 -0.165 0.000 0.803 74 A CB 1.130 20.083 19.000 -0.078 0.000 1.208 74 A HN 0.544 nan 8.150 nan 0.000 0.477 75 V N 3.161 122.926 119.914 -0.248 0.000 2.656 75 V HA 0.397 4.520 4.120 0.004 0.000 0.307 75 V C -2.594 173.395 176.094 -0.175 0.000 1.051 75 V CA -1.935 60.235 62.300 -0.217 0.000 0.893 75 V CB 2.017 33.760 31.823 -0.134 0.000 0.999 75 V HN 0.772 nan 8.190 nan 0.000 0.426 76 P HA 0.062 nan 4.420 nan 0.000 0.264 76 P C -0.629 176.562 177.300 -0.181 0.000 1.193 76 P CA 0.071 62.997 63.100 -0.290 0.000 0.763 76 P CB 0.290 31.686 31.700 -0.507 0.000 0.810 77 D N 4.333 124.691 120.400 -0.068 0.000 2.508 77 D HA 0.082 4.724 4.640 0.004 0.000 0.224 77 D C -0.377 175.946 176.300 0.039 0.000 1.171 77 D CA 0.234 54.236 54.000 0.002 0.000 1.006 77 D CB -0.402 40.398 40.800 -0.001 0.000 1.073 77 D HN 0.335 nan 8.370 nan 0.000 0.513 78 Q N 0.128 119.992 119.800 0.107 0.000 2.791 78 Q HA 0.176 4.518 4.340 0.004 0.000 0.280 78 Q C -1.043 175.089 176.000 0.219 0.000 0.928 78 Q CA -1.166 54.718 55.803 0.135 0.000 0.819 78 Q CB -0.317 28.490 28.738 0.114 0.000 1.552 78 Q HN 0.179 nan 8.270 nan 0.000 0.410 79 T N -0.345 114.274 114.554 0.108 0.000 2.905 79 T HA 0.412 4.764 4.350 0.004 0.000 0.299 79 T C 0.688 175.325 174.700 -0.106 0.000 1.024 79 T CA 0.496 62.613 62.100 0.028 0.000 1.151 79 T CB 0.554 69.424 68.868 0.003 0.000 0.987 79 T HN 0.768 nan 8.240 nan 0.000 0.535 80 G N 3.186 111.780 108.800 -0.343 0.000 2.849 80 G HA2 0.640 4.602 3.960 0.004 0.000 0.174 80 G HA3 0.640 4.602 3.960 0.004 0.000 0.174 80 G C -2.268 172.453 174.900 -0.299 0.000 1.370 80 G CA -1.357 43.299 45.100 -0.739 0.000 1.040 80 G HN 0.702 nan 8.290 nan 0.000 0.582 81 P HA 0.267 nan 4.420 nan 0.000 0.269 81 P C -0.752 176.375 177.300 -0.288 0.000 1.209 81 P CA 0.125 63.083 63.100 -0.238 0.000 0.776 81 P CB 0.501 32.156 31.700 -0.074 0.000 0.876 82 H N 1.506 120.613 119.070 0.062 0.000 2.573 82 H HA 0.340 4.898 4.556 0.003 0.000 0.351 82 H C -2.194 173.183 175.328 0.081 0.000 1.163 82 H CA -2.097 53.985 56.048 0.056 0.000 1.205 82 H CB 1.060 30.863 29.762 0.069 0.000 1.605 82 H HN 0.331 nan 8.280 nan 0.000 0.525 83 P HA 0.287 nan 4.420 nan 0.000 0.274 83 P C -0.864 176.613 177.300 0.295 0.000 1.237 83 P CA -0.358 62.868 63.100 0.209 0.000 0.793 83 P CB 1.174 32.994 31.700 0.200 0.000 0.977 84 A N 2.262 125.230 122.820 0.247 0.000 2.423 84 A HA 0.813 5.135 4.320 0.004 0.000 0.304 84 A C -1.128 176.519 177.584 0.105 0.000 1.104 84 A CA -0.841 51.331 52.037 0.225 0.000 0.757 84 A CB 1.178 20.288 19.000 0.183 0.000 1.313 84 A HN 0.485 nan 8.150 nan 0.000 0.423 85 L N 0.955 122.201 121.223 0.037 0.000 2.436 85 L HA 0.525 4.867 4.340 0.004 0.000 0.268 85 L C -1.181 175.603 176.870 -0.143 0.000 0.974 85 L CA -0.928 53.811 54.840 -0.168 0.000 0.826 85 L CB 2.259 44.045 42.059 -0.456 0.000 1.291 85 L HN 0.428 nan 8.230 nan 0.000 0.406 86 V N 3.218 122.998 119.914 -0.223 0.000 2.347 86 V HA 0.424 4.546 4.120 0.004 0.000 0.280 86 V C 0.059 175.778 176.094 -0.626 0.000 1.021 86 V CA -0.534 61.574 62.300 -0.320 0.000 0.847 86 V CB 1.481 33.130 31.823 -0.291 0.000 0.990 86 V HN 0.677 nan 8.190 nan 0.000 0.444 87 R N 4.584 124.720 120.500 -0.607 0.000 2.346 87 R HA 0.582 4.924 4.340 0.004 0.000 0.311 87 R C -1.559 174.375 176.300 -0.609 0.000 0.983 87 R CA -0.413 55.366 56.100 -0.535 0.000 0.880 87 R CB 0.898 31.014 30.300 -0.307 0.000 1.100 87 R HN 0.521 nan 8.270 nan 0.000 0.453 88 F N 3.698 123.601 119.950 -0.078 0.000 2.458 88 F HA 0.277 4.806 4.527 0.004 0.000 0.336 88 F C 0.527 176.317 175.800 -0.017 0.000 1.114 88 F CA -0.899 57.047 58.000 -0.090 0.000 0.987 88 F CB 1.266 40.208 39.000 -0.096 0.000 1.130 88 F HN 0.684 nan 8.300 nan 0.000 0.458 89 H N 0.379 119.565 119.070 0.193 0.000 2.509 89 H HA 0.716 5.274 4.556 0.004 0.000 0.359 89 H C 0.275 175.713 175.328 0.183 0.000 1.253 89 H CA -0.972 55.169 56.048 0.157 0.000 1.373 89 H CB 0.322 30.148 29.762 0.108 0.000 1.555 89 H HN 0.693 nan 8.280 nan 0.000 0.586 90 G N -0.858 108.199 108.800 0.428 0.000 2.537 90 G HA2 0.142 4.104 3.960 0.004 0.000 0.273 90 G HA3 0.142 4.104 3.960 0.004 0.000 0.273 90 G C -1.121 174.031 174.900 0.419 0.000 1.189 90 G CA -0.795 44.526 45.100 0.367 0.000 0.881 90 G HN 0.739 nan 8.290 nan 0.000 0.535 91 Y N 1.104 121.519 120.300 0.191 0.000 2.815 91 Y HA -0.080 4.472 4.550 0.003 0.000 0.346 91 Y C 1.384 177.394 175.900 0.184 0.000 1.267 91 Y CA 1.119 59.316 58.100 0.162 0.000 1.604 91 Y CB -0.014 38.474 38.460 0.047 0.000 1.218 91 Y HN 0.848 nan 8.280 nan 0.000 0.527 92 N N 2.780 121.355 118.700 -0.209 0.000 2.693 92 N HA -0.266 4.476 4.740 0.004 0.000 0.249 92 N C -0.456 175.078 175.510 0.041 0.000 1.119 92 N CA 1.175 54.167 53.050 -0.096 0.000 0.717 92 N CB -1.139 37.363 38.487 0.025 0.000 1.071 92 N HN 0.706 nan 8.380 nan 0.000 0.555 93 A N -1.179 121.704 122.820 0.106 0.000 2.574 93 A HA 0.428 4.750 4.320 0.004 0.000 0.283 93 A C 0.491 178.166 177.584 0.152 0.000 1.270 93 A CA 0.326 52.488 52.037 0.209 0.000 0.945 93 A CB 0.316 19.483 19.000 0.279 0.000 1.127 93 A HN 0.382 nan 8.150 nan 0.000 0.522 94 S N 0.222 115.829 115.700 -0.154 0.000 2.429 94 S HA 0.633 5.106 4.470 0.004 0.000 0.302 94 S C -1.340 173.192 174.600 -0.114 0.000 1.115 94 S CA -0.224 57.831 58.200 -0.242 0.000 1.095 94 S CB 0.044 62.765 63.200 -0.798 0.000 0.987 94 S HN 0.289 nan 8.310 nan 0.000 0.474 95 Y N 2.742 123.008 120.300 -0.056 0.000 2.328 95 Y HA 0.297 4.849 4.550 0.004 0.000 0.337 95 Y C 0.513 176.428 175.900 0.025 0.000 0.966 95 Y CA -0.936 57.165 58.100 0.001 0.000 1.136 95 Y CB 1.190 39.672 38.460 0.036 0.000 1.170 95 Y HN 0.685 nan 8.280 nan 0.000 0.470 96 D N 2.677 123.162 120.400 0.141 0.000 2.737 96 D HA -0.192 4.451 4.640 0.004 0.000 0.233 96 D C 1.365 177.782 176.300 0.194 0.000 1.155 96 D CA 1.873 55.964 54.000 0.151 0.000 0.667 96 D CB -1.042 39.848 40.800 0.151 0.000 1.060 96 D HN 1.085 nan 8.370 nan 0.000 0.427 97 G N -1.205 107.668 108.800 0.122 0.000 2.180 97 G HA2 -0.111 3.851 3.960 0.004 0.000 0.263 97 G HA3 -0.111 3.851 3.960 0.004 0.000 0.263 97 G C 1.141 176.150 174.900 0.180 0.000 0.989 97 G CA 0.983 46.167 45.100 0.140 0.000 0.692 97 G HN 1.634 nan 8.290 nan 0.000 0.526 98 G N -0.609 108.267 108.800 0.126 0.000 2.341 98 G HA2 -0.293 3.669 3.960 0.004 0.000 0.292 98 G HA3 -0.293 3.669 3.960 0.004 0.000 0.292 98 G C 1.168 176.100 174.900 0.052 0.000 1.021 98 G CA 0.920 46.085 45.100 0.108 0.000 0.905 98 G HN 1.635 nan 8.290 nan 0.000 0.508 99 I N -0.894 119.632 120.570 -0.074 0.000 2.264 99 I HA -0.231 3.941 4.170 0.004 0.000 0.248 99 I C 2.505 178.424 176.117 -0.329 0.000 1.111 99 I CA 1.876 62.966 61.300 -0.350 0.000 1.382 99 I CB -0.090 37.410 38.000 -0.833 0.000 1.060 99 I HN 0.446 nan 8.210 nan 0.000 0.418 100 H N 0.964 120.023 119.070 -0.019 0.000 2.321 100 H HA -0.161 4.398 4.556 0.004 0.000 0.300 100 H C 1.819 177.125 175.328 -0.036 0.000 1.087 100 H CA 1.777 57.829 56.048 0.007 0.000 1.319 100 H CB -0.601 29.208 29.762 0.077 0.000 1.379 100 H HN 0.478 nan 8.280 nan 0.000 0.501 101 D N 0.818 121.287 120.400 0.114 0.000 2.117 101 D HA -0.118 4.524 4.640 0.004 0.000 0.197 101 D C 2.293 178.681 176.300 0.147 0.000 0.987 101 D CA 0.533 54.584 54.000 0.085 0.000 0.829 101 D CB 0.020 40.911 40.800 0.151 0.000 0.961 101 D HN 0.240 nan 8.370 nan 0.000 0.460 102 I N 1.142 121.797 120.570 0.142 0.000 2.163 102 I HA -0.190 3.982 4.170 0.004 0.000 0.243 102 I C 2.689 178.859 176.117 0.088 0.000 1.085 102 I CA 0.704 62.107 61.300 0.172 0.000 1.347 102 I CB -1.290 36.764 38.000 0.090 0.000 1.044 102 I HN -0.087 nan 8.210 nan 0.000 0.408 103 V N 1.657 121.508 119.914 -0.105 0.000 2.407 103 V HA -0.266 3.856 4.120 0.004 0.000 0.248 103 V C 2.292 178.368 176.094 -0.031 0.000 1.055 103 V CA 1.780 63.973 62.300 -0.178 0.000 1.049 103 V CB -0.862 30.658 31.823 -0.506 0.000 0.662 103 V HN 0.408 nan 8.190 nan 0.000 0.455 104 N N -0.908 117.785 118.700 -0.011 0.000 2.120 104 N HA -0.176 4.566 4.740 0.004 0.000 0.188 104 N C 1.513 177.084 175.510 0.101 0.000 1.024 104 N CA 1.489 54.537 53.050 -0.003 0.000 0.852 104 N CB -0.436 37.990 38.487 -0.102 0.000 1.003 104 N HN 0.625 nan 8.380 nan 0.000 0.424 105 W N 1.520 122.907 121.300 0.145 0.000 2.363 105 W HA -0.053 4.609 4.660 0.004 0.000 0.296 105 W C 2.432 179.098 176.519 0.244 0.000 1.212 105 W CA 1.162 58.615 57.345 0.180 0.000 1.260 105 W CB -0.228 29.272 29.460 0.067 0.000 1.131 105 W HN 0.062 nan 8.180 nan 0.000 0.530 106 A N 0.057 123.074 122.820 0.328 0.000 1.877 106 A HA -0.186 4.136 4.320 0.004 0.000 0.216 106 A C 1.876 179.525 177.584 0.108 0.000 1.186 106 A CA 1.377 53.516 52.037 0.169 0.000 0.620 106 A CB -1.092 17.928 19.000 0.034 0.000 0.822 106 A HN 0.277 nan 8.150 nan 0.000 0.443 107 L N -0.962 120.303 121.223 0.071 0.000 2.349 107 L HA -0.182 4.160 4.340 0.004 0.000 0.220 107 L C 2.108 178.950 176.870 -0.047 0.000 1.130 107 L CA 0.870 55.698 54.840 -0.019 0.000 0.791 107 L CB -0.573 41.445 42.059 -0.067 0.000 0.918 107 L HN 0.507 nan 8.230 nan 0.000 0.444 108 H N -0.422 118.695 119.070 0.078 0.000 2.547 108 H HA 0.069 4.627 4.556 0.004 0.000 0.266 108 H C 1.576 176.905 175.328 0.001 0.000 0.988 108 H CA 0.895 57.011 56.048 0.114 0.000 1.147 108 H CB 0.645 30.581 29.762 0.289 0.000 1.365 108 H HN 0.464 nan 8.280 nan 0.000 0.589 109 G N 0.174 108.998 108.800 0.040 0.000 2.163 109 G HA2 -0.226 3.736 3.960 0.004 0.000 0.213 109 G HA3 -0.226 3.736 3.960 0.004 0.000 0.213 109 G C -0.608 174.137 174.900 -0.258 0.000 0.991 109 G CA -0.408 44.592 45.100 -0.166 0.000 0.653 109 G HN 0.298 nan 8.290 nan 0.000 0.518 110 Y N 0.641 121.025 120.300 0.140 0.000 2.377 110 Y HA 0.680 5.232 4.550 0.004 0.000 0.339 110 Y C 0.652 176.605 175.900 0.088 0.000 1.011 110 Y CA -0.480 57.699 58.100 0.132 0.000 1.093 110 Y CB 1.926 40.484 38.460 0.163 0.000 1.201 110 Y HN 0.414 nan 8.280 nan 0.000 0.455 111 A N 2.697 125.667 122.820 0.250 0.000 2.395 111 A HA 0.512 4.834 4.320 0.004 0.000 0.286 111 A C -0.232 177.534 177.584 0.304 0.000 1.193 111 A CA -0.147 52.010 52.037 0.200 0.000 0.852 111 A CB -0.473 18.727 19.000 0.333 0.000 1.118 111 A HN 0.707 nan 8.150 nan 0.000 0.524 112 T N 2.689 117.386 114.554 0.239 0.000 2.807 112 T HA 0.532 4.885 4.350 0.004 0.000 0.279 112 T C -1.024 173.962 174.700 0.477 0.000 0.993 112 T CA -0.121 62.150 62.100 0.284 0.000 0.970 112 T CB 0.854 69.842 68.868 0.201 0.000 0.950 112 T HN 0.483 nan 8.240 nan 0.000 0.441 113 F N 2.377 122.480 119.950 0.256 0.000 2.460 113 F HA 0.647 5.176 4.527 0.003 0.000 0.341 113 F C 0.182 176.012 175.800 0.051 0.000 1.130 113 F CA -1.144 57.005 58.000 0.248 0.000 0.962 113 F CB 1.113 40.206 39.000 0.154 0.000 1.171 113 F HN 0.643 nan 8.300 nan 0.000 0.436 114 G N 7.641 116.130 108.800 -0.520 0.000 2.571 114 G HA2 0.320 4.282 3.960 0.004 0.000 0.327 114 G HA3 0.320 4.282 3.960 0.004 0.000 0.327 114 G C -0.416 173.953 174.900 -0.885 0.000 1.008 114 G CA -0.710 44.073 45.100 -0.528 0.000 1.136 114 G HN 0.782 nan 8.290 nan 0.000 0.444 115 M N 3.387 122.406 119.600 -0.967 0.000 2.219 115 M HA 0.286 4.768 4.480 0.004 0.000 0.353 115 M C -0.497 175.736 176.300 -0.112 0.000 1.304 115 M CA -0.102 54.856 55.300 -0.569 0.000 1.115 115 M CB 0.402 32.975 32.600 -0.044 0.000 1.664 115 M HN 0.198 nan 8.290 nan 0.000 0.459 116 L N 6.171 127.373 121.223 -0.035 0.000 2.265 116 L HA 0.334 4.676 4.340 0.004 0.000 0.288 116 L C -0.462 176.467 176.870 0.098 0.000 1.058 116 L CA -0.979 53.937 54.840 0.126 0.000 0.809 116 L CB 1.092 43.159 42.059 0.013 0.000 1.179 116 L HN 0.456 nan 8.230 nan 0.000 0.429 117 V N 4.295 124.290 119.914 0.135 0.000 2.521 117 V HA 0.068 4.190 4.120 0.004 0.000 0.286 117 V C 0.846 176.891 176.094 -0.081 0.000 1.034 117 V CA -0.544 61.726 62.300 -0.050 0.000 1.045 117 V CB 0.252 31.962 31.823 -0.188 0.000 0.974 117 V HN 0.735 nan 8.190 nan 0.000 0.480 118 R N 4.342 124.778 120.500 -0.108 0.000 3.411 118 R HA -0.103 4.239 4.340 0.004 0.000 0.241 118 R C 1.514 177.776 176.300 -0.062 0.000 0.689 118 R CA 0.913 56.968 56.100 -0.076 0.000 1.022 118 R CB -0.798 29.439 30.300 -0.104 0.000 0.958 118 R HN 1.242 nan 8.270 nan 0.000 0.361 119 G N 1.962 110.757 108.800 -0.009 0.000 2.257 119 G HA2 -0.385 3.577 3.960 0.004 0.000 0.267 119 G HA3 -0.385 3.577 3.960 0.004 0.000 0.267 119 G C 0.726 175.617 174.900 -0.014 0.000 0.984 119 G CA 0.876 46.020 45.100 0.074 0.000 0.626 119 G HN 0.646 nan 8.290 nan 0.000 0.540 120 Q N -0.744 118.882 119.800 -0.289 0.000 1.865 120 Q HA 0.343 4.686 4.340 0.004 0.000 0.268 120 Q C 2.769 178.665 176.000 -0.174 0.000 0.961 120 Q CA 0.593 56.154 55.803 -0.404 0.000 0.870 120 Q CB -0.415 27.971 28.738 -0.587 0.000 0.929 120 Q HN 0.424 nan 8.270 nan 0.000 0.450 121 G N -0.464 108.238 108.800 -0.163 0.000 2.598 121 G HA2 0.282 4.244 3.960 0.004 0.000 0.215 121 G HA3 0.282 4.244 3.960 0.004 0.000 0.215 121 G C 0.374 175.205 174.900 -0.115 0.000 1.131 121 G CA 0.718 45.675 45.100 -0.237 0.000 0.785 121 G HN 0.520 nan 8.290 nan 0.000 0.539 122 G N -2.017 106.747 108.800 -0.061 0.000 2.344 122 G HA2 0.492 4.454 3.960 0.004 0.000 0.282 122 G HA3 0.492 4.454 3.960 0.004 0.000 0.282 122 G C -0.551 174.324 174.900 -0.042 0.000 1.281 122 G CA 0.235 45.300 45.100 -0.058 0.000 0.877 122 G HN 1.043 nan 8.290 nan 0.000 0.494 123 S N -1.204 114.464 115.700 -0.053 0.000 3.349 123 S HA -0.088 4.384 4.470 0.004 0.000 0.854 123 S C -0.126 174.456 174.600 -0.029 0.000 1.140 123 S CA 0.866 59.033 58.200 -0.055 0.000 1.044 123 S CB -0.280 62.885 63.200 -0.058 0.000 0.716 123 S HN 1.209 nan 8.310 nan 0.000 0.271 124 E N 0.787 120.970 120.200 -0.028 0.000 2.266 124 E HA 0.435 4.787 4.350 0.004 0.000 0.277 124 E C -1.019 175.588 176.600 0.012 0.000 1.018 124 E CA -0.596 55.803 56.400 -0.001 0.000 0.840 124 E CB 0.955 30.653 29.700 -0.004 0.000 1.082 124 E HN 0.479 nan 8.360 nan 0.000 0.395 125 D N 2.881 123.305 120.400 0.040 0.000 2.462 125 D HA 0.096 4.739 4.640 0.004 0.000 0.245 125 D C 0.488 176.820 176.300 0.054 0.000 1.122 125 D CA -0.450 53.584 54.000 0.057 0.000 0.864 125 D CB 1.471 42.338 40.800 0.112 0.000 1.098 125 D HN 0.484 nan 8.370 nan 0.000 0.541 126 T N -0.311 114.265 114.554 0.036 0.000 3.081 126 T HA 0.041 4.393 4.350 0.004 0.000 0.255 126 T C 0.915 175.629 174.700 0.023 0.000 1.113 126 T CA -0.084 62.030 62.100 0.022 0.000 1.082 126 T CB -0.299 68.572 68.868 0.004 0.000 0.939 126 T HN 0.300 nan 8.240 nan 0.000 0.506 127 S N 1.781 117.508 115.700 0.045 0.000 2.537 127 S HA 0.352 4.824 4.470 0.004 0.000 0.286 127 S C 0.282 174.914 174.600 0.054 0.000 1.299 127 S CA -0.884 57.349 58.200 0.056 0.000 1.067 127 S CB 0.359 63.615 63.200 0.093 0.000 0.864 127 S HN 0.232 nan 8.310 nan 0.000 0.494 128 V N 3.573 123.513 119.914 0.043 0.000 2.924 128 V HA 0.175 4.297 4.120 0.004 0.000 0.305 128 V C 0.886 177.009 176.094 0.049 0.000 1.073 128 V CA -0.230 62.095 62.300 0.042 0.000 1.098 128 V CB 1.157 33.000 31.823 0.034 0.000 1.000 128 V HN 1.027 nan 8.190 nan 0.000 0.484 129 T N 6.213 120.800 114.554 0.054 0.000 2.832 129 T HA 0.253 4.605 4.350 0.004 0.000 0.313 129 T C -1.448 173.296 174.700 0.073 0.000 1.035 129 T CA -0.677 61.464 62.100 0.069 0.000 0.950 129 T CB 1.186 70.117 68.868 0.104 0.000 0.984 129 T HN 0.618 nan 8.240 nan 0.000 0.486 130 P HA 0.007 nan 4.420 nan 0.000 0.214 130 P C 0.896 178.243 177.300 0.078 0.000 1.169 130 P CA 1.002 64.142 63.100 0.067 0.000 0.908 130 P CB 0.191 31.930 31.700 0.065 0.000 0.791 131 G N -2.937 105.929 108.800 0.109 0.000 2.815 131 G HA2 0.520 4.482 3.960 0.004 0.000 0.305 131 G HA3 0.520 4.482 3.960 0.004 0.000 0.305 131 G C -0.623 174.371 174.900 0.157 0.000 1.277 131 G CA -0.210 44.957 45.100 0.112 0.000 0.795 131 G HN 0.251 nan 8.290 nan 0.000 0.528 132 G N -1.153 107.718 108.800 0.120 0.000 2.554 132 G HA2 0.549 4.511 3.960 0.004 0.000 0.238 132 G HA3 0.549 4.511 3.960 0.004 0.000 0.238 132 G C -0.171 174.881 174.900 0.252 0.000 1.259 132 G CA 0.840 45.991 45.100 0.086 0.000 0.843 132 G HN 1.454 nan 8.290 nan 0.000 0.582 133 H N -1.984 117.177 119.070 0.152 0.000 2.967 133 H HA 0.694 5.252 4.556 0.003 0.000 0.318 133 H C -0.165 175.246 175.328 0.138 0.000 1.375 133 H CA -0.541 55.639 56.048 0.220 0.000 1.132 133 H CB 0.703 30.465 29.762 0.001 0.000 1.848 133 H HN 0.758 nan 8.280 nan 0.000 0.524 134 A N 1.257 124.252 122.820 0.292 0.000 2.386 134 A HA 0.344 4.666 4.320 0.004 0.000 0.248 134 A C 0.186 177.812 177.584 0.069 0.000 1.082 134 A CA -0.726 51.386 52.037 0.123 0.000 0.789 134 A CB 0.036 19.119 19.000 0.139 0.000 1.025 134 A HN 0.831 nan 8.150 nan 0.000 0.490 135 L N 1.761 122.967 121.223 -0.029 0.000 2.667 135 L HA 0.348 4.690 4.340 0.004 0.000 0.278 135 L C 0.824 177.659 176.870 -0.059 0.000 1.217 135 L CA 1.503 56.296 54.840 -0.079 0.000 0.935 135 L CB -0.605 41.409 42.059 -0.074 0.000 1.193 135 L HN 1.350 nan 8.230 nan 0.000 0.493 136 G N 4.332 113.023 108.800 -0.183 0.000 2.353 136 G HA2 -0.172 3.791 3.960 0.004 0.000 0.615 136 G HA3 -0.172 3.791 3.960 0.004 0.000 0.615 136 G C -0.322 174.351 174.900 -0.378 0.000 1.280 136 G CA -0.154 44.772 45.100 -0.290 0.000 1.000 136 G HN 0.642 nan 8.290 nan 0.000 0.516 137 W N -0.267 120.983 121.300 -0.085 0.000 2.762 137 W HA 0.130 4.792 4.660 0.003 0.000 0.265 137 W C 2.504 178.781 176.519 -0.403 0.000 1.263 137 W CA 0.652 57.674 57.345 -0.538 0.000 1.411 137 W CB -0.361 28.462 29.460 -1.062 0.000 1.065 137 W HN 0.369 nan 8.180 nan 0.000 0.609 138 M N 0.464 120.183 119.600 0.199 0.000 2.192 138 M HA -0.151 4.332 4.480 0.004 0.000 0.259 138 M C 1.650 178.007 176.300 0.095 0.000 1.071 138 M CA 2.148 57.573 55.300 0.209 0.000 1.082 138 M CB -2.042 30.664 32.600 0.178 0.000 1.373 138 M HN -0.011 nan 8.290 nan 0.000 0.408 139 T N -3.886 110.616 114.554 -0.086 0.000 3.132 139 T HA 0.185 4.537 4.350 0.004 0.000 0.274 139 T C 0.474 174.972 174.700 -0.336 0.000 1.011 139 T CA -0.457 61.500 62.100 -0.239 0.000 0.899 139 T CB 0.270 68.868 68.868 -0.449 0.000 1.089 139 T HN 0.215 nan 8.240 nan 0.000 0.543 140 K N 1.768 121.875 120.400 -0.488 0.000 2.402 140 K HA 0.375 4.697 4.320 0.004 0.000 0.285 140 K C 1.278 177.746 176.600 -0.221 0.000 1.054 140 K CA 0.868 56.770 56.287 -0.642 0.000 1.001 140 K CB -0.512 31.622 32.500 -0.610 0.000 0.946 140 K HN 0.427 nan 8.250 nan 0.000 0.473 141 G N 4.568 113.299 108.800 -0.115 0.000 2.225 141 G HA2 -0.276 3.686 3.960 0.004 0.000 0.267 141 G HA3 -0.276 3.686 3.960 0.004 0.000 0.267 141 G C 0.495 175.446 174.900 0.086 0.000 1.024 141 G CA 0.403 45.511 45.100 0.013 0.000 0.784 141 G HN 0.814 nan 8.290 nan 0.000 0.507 142 I N -0.495 120.083 120.570 0.014 0.000 2.916 142 I HA 0.058 4.230 4.170 0.004 0.000 0.267 142 I C 2.053 178.100 176.117 -0.117 0.000 1.263 142 I CA 0.683 61.922 61.300 -0.100 0.000 1.471 142 I CB 0.032 37.819 38.000 -0.356 0.000 1.089 142 I HN 0.357 nan 8.210 nan 0.000 0.468 143 L N -0.321 120.889 121.223 -0.021 0.000 2.627 143 L HA 0.117 4.459 4.340 0.004 0.000 0.233 143 L C 0.505 177.379 176.870 0.007 0.000 1.144 143 L CA 0.091 54.944 54.840 0.021 0.000 0.892 143 L CB -0.296 41.811 42.059 0.080 0.000 1.039 143 L HN 0.150 nan 8.230 nan 0.000 0.442 144 S N -0.471 115.224 115.700 -0.008 0.000 2.584 144 S HA 0.175 4.647 4.470 0.004 0.000 0.280 144 S C 0.663 175.243 174.600 -0.033 0.000 1.162 144 S CA -0.875 57.310 58.200 -0.025 0.000 0.951 144 S CB 1.212 64.413 63.200 0.002 0.000 1.108 144 S HN 0.351 nan 8.310 nan 0.000 0.464 145 K N 2.531 122.829 120.400 -0.169 0.000 2.211 145 K HA -0.091 4.231 4.320 0.004 0.000 0.204 145 K C 0.483 177.065 176.600 -0.031 0.000 1.047 145 K CA 1.647 57.767 56.287 -0.280 0.000 0.935 145 K CB -0.217 31.514 32.500 -1.282 0.000 0.728 145 K HN 0.498 nan 8.250 nan 0.000 0.452 146 D N 1.179 121.584 120.400 0.009 0.000 2.234 146 D HA -0.076 4.566 4.640 0.004 0.000 0.205 146 D C 1.684 178.087 176.300 0.173 0.000 0.962 146 D CA 1.785 55.880 54.000 0.158 0.000 0.855 146 D CB 0.248 41.112 40.800 0.107 0.000 0.951 146 D HN 0.570 nan 8.370 nan 0.000 0.500 147 T N -2.775 111.855 114.554 0.126 0.000 3.040 147 T HA -0.019 4.333 4.350 0.004 0.000 0.250 147 T C 0.766 175.527 174.700 0.101 0.000 1.058 147 T CA -0.531 61.638 62.100 0.114 0.000 0.988 147 T CB -0.322 68.593 68.868 0.079 0.000 0.993 147 T HN -0.104 nan 8.240 nan 0.000 0.519 148 Y N 2.403 122.663 120.300 -0.065 0.000 2.712 148 Y HA 0.147 4.699 4.550 0.003 0.000 0.333 148 Y C 1.401 177.166 175.900 -0.225 0.000 1.225 148 Y CA -1.780 56.196 58.100 -0.207 0.000 1.499 148 Y CB 0.152 38.352 38.460 -0.434 0.000 1.288 148 Y HN 0.210 nan 8.280 nan 0.000 0.575 149 Y N 5.039 124.731 120.300 -1.014 0.000 2.069 149 Y HA -0.381 4.171 4.550 0.003 0.000 0.278 149 Y C 1.388 176.761 175.900 -0.878 0.000 1.175 149 Y CA 2.363 59.935 58.100 -0.880 0.000 1.134 149 Y CB -0.741 37.159 38.460 -0.934 0.000 0.965 149 Y HN 0.745 nan 8.280 nan 0.000 0.498 150 Y N 0.320 119.940 120.300 -1.134 0.000 2.632 150 Y HA -0.041 4.511 4.550 0.003 0.000 0.301 150 Y C 2.565 178.123 175.900 -0.570 0.000 1.172 150 Y CA 1.031 58.639 58.100 -0.820 0.000 1.328 150 Y CB -0.482 37.587 38.460 -0.653 0.000 1.016 150 Y HN 0.154 nan 8.280 nan 0.000 0.529 151 R N -0.070 120.250 120.500 -0.301 0.000 2.066 151 R HA -0.099 4.244 4.340 0.004 0.000 0.232 151 R C 2.493 178.712 176.300 -0.135 0.000 1.131 151 R CA 1.370 57.546 56.100 0.127 0.000 0.955 151 R CB -0.694 29.683 30.300 0.128 0.000 0.851 151 R HN 0.416 nan 8.270 nan 0.000 0.432 152 G N 0.239 108.896 108.800 -0.238 0.000 2.421 152 G HA2 -0.202 3.760 3.960 0.004 0.000 0.216 152 G HA3 -0.202 3.760 3.960 0.004 0.000 0.216 152 G C 1.441 176.301 174.900 -0.067 0.000 1.171 152 G CA 0.887 45.913 45.100 -0.123 0.000 0.775 152 G HN 0.216 nan 8.290 nan 0.000 0.543 153 V N 0.154 119.957 119.914 -0.186 0.000 2.287 153 V HA -0.239 3.884 4.120 0.004 0.000 0.248 153 V C 2.495 178.703 176.094 0.190 0.000 1.053 153 V CA 1.663 63.921 62.300 -0.070 0.000 1.027 153 V CB -0.763 30.939 31.823 -0.201 0.000 0.646 153 V HN 0.370 nan 8.190 nan 0.000 0.447 154 Y N 0.019 120.353 120.300 0.056 0.000 2.165 154 Y HA -0.175 4.377 4.550 0.004 0.000 0.286 154 Y C 2.333 178.243 175.900 0.016 0.000 1.155 154 Y CA 1.002 59.132 58.100 0.049 0.000 1.164 154 Y CB -0.929 37.642 38.460 0.185 0.000 0.978 154 Y HN 0.169 nan 8.280 nan 0.000 0.513 155 L N -0.498 120.853 121.223 0.214 0.000 2.141 155 L HA -0.211 4.131 4.340 0.004 0.000 0.209 155 L C 1.909 178.866 176.870 0.145 0.000 1.094 155 L CA 1.254 56.166 54.840 0.119 0.000 0.763 155 L CB -0.485 41.576 42.059 0.004 0.000 0.908 155 L HN 0.138 nan 8.230 nan 0.000 0.437 156 D N 0.308 120.811 120.400 0.172 0.000 2.178 156 D HA -0.131 4.512 4.640 0.004 0.000 0.202 156 D C 2.234 178.715 176.300 0.302 0.000 0.974 156 D CA 1.404 55.559 54.000 0.259 0.000 0.841 156 D CB 0.050 40.970 40.800 0.199 0.000 0.953 156 D HN 0.318 nan 8.370 nan 0.000 0.478 157 A N 0.738 123.681 122.820 0.206 0.000 1.898 157 A HA -0.105 4.217 4.320 0.004 0.000 0.216 157 A C 2.538 180.228 177.584 0.177 0.000 1.181 157 A CA 1.003 53.185 52.037 0.243 0.000 0.620 157 A CB -0.694 18.235 19.000 -0.117 0.000 0.819 157 A HN 0.127 nan 8.150 nan 0.000 0.442 158 V N 0.244 120.201 119.914 0.072 0.000 2.295 158 V HA -0.238 3.884 4.120 0.004 0.000 0.246 158 V C 2.682 178.762 176.094 -0.025 0.000 1.049 158 V CA 2.346 64.653 62.300 0.013 0.000 1.024 158 V CB -0.811 31.008 31.823 -0.007 0.000 0.648 158 V HN 0.634 nan 8.190 nan 0.000 0.447 159 R N 1.180 121.675 120.500 -0.009 0.000 2.120 159 R HA -0.089 4.254 4.340 0.004 0.000 0.234 159 R C 2.062 178.119 176.300 -0.405 0.000 1.123 159 R CA 1.811 57.828 56.100 -0.139 0.000 0.975 159 R CB -0.978 29.323 30.300 0.002 0.000 0.866 159 R HN 0.462 nan 8.270 nan 0.000 0.446 160 A N 0.213 122.898 122.820 -0.224 0.000 1.933 160 A HA -0.066 4.256 4.320 0.004 0.000 0.218 160 A C 2.220 179.632 177.584 -0.286 0.000 1.175 160 A CA 1.395 53.270 52.037 -0.271 0.000 0.628 160 A CB -0.477 18.706 19.000 0.305 0.000 0.814 160 A HN 0.359 nan 8.150 nan 0.000 0.444 161 L N -0.732 120.399 121.223 -0.153 0.000 2.109 161 L HA -0.161 4.181 4.340 0.004 0.000 0.207 161 L C 2.534 179.253 176.870 -0.253 0.000 1.086 161 L CA 1.433 56.176 54.840 -0.162 0.000 0.760 161 L CB -0.526 41.489 42.059 -0.073 0.000 0.910 161 L HN 0.459 nan 8.230 nan 0.000 0.437 162 E N -0.447 119.597 120.200 -0.258 0.000 2.106 162 E HA -0.172 4.180 4.350 0.004 0.000 0.192 162 E C 2.258 178.634 176.600 -0.374 0.000 0.984 162 E CA 1.137 57.380 56.400 -0.262 0.000 0.806 162 E CB -0.073 29.502 29.700 -0.208 0.000 0.750 162 E HN 0.268 nan 8.360 nan 0.000 0.458 163 V N 1.567 121.164 119.914 -0.529 0.000 2.323 163 V HA -0.213 3.909 4.120 0.004 0.000 0.244 163 V C 2.227 177.694 176.094 -1.046 0.000 1.041 163 V CA 1.106 62.994 62.300 -0.687 0.000 1.025 163 V CB -0.273 31.050 31.823 -0.833 0.000 0.656 163 V HN 0.266 nan 8.190 nan 0.000 0.451 164 I N 0.381 120.361 120.570 -0.983 0.000 2.226 164 I HA -0.280 3.892 4.170 0.004 0.000 0.245 164 I C 2.605 178.291 176.117 -0.719 0.000 1.100 164 I CA 1.927 62.581 61.300 -1.077 0.000 1.374 164 I CB -1.273 36.409 38.000 -0.530 0.000 1.057 164 I HN 0.512 nan 8.210 nan 0.000 0.413 165 Q N 1.049 120.581 119.800 -0.446 0.000 2.297 165 Q HA -0.186 4.156 4.340 0.004 0.000 0.208 165 Q C 1.851 177.710 176.000 -0.236 0.000 0.981 165 Q CA 2.008 57.647 55.803 -0.274 0.000 0.876 165 Q CB -0.031 28.579 28.738 -0.213 0.000 0.921 165 Q HN 0.543 nan 8.270 nan 0.000 0.446 166 S N -0.726 114.792 115.700 -0.303 0.000 2.605 166 S HA 0.161 4.633 4.470 0.004 0.000 0.217 166 S C -0.075 174.554 174.600 0.048 0.000 0.958 166 S CA -0.746 57.370 58.200 -0.139 0.000 0.919 166 S CB 0.013 63.135 63.200 -0.130 0.000 0.780 166 S HN 0.173 nan 8.310 nan 0.000 0.507 167 F N 3.389 123.271 119.950 -0.113 0.000 2.412 167 F HA 0.398 4.927 4.527 0.004 0.000 0.348 167 F C -1.045 174.729 175.800 -0.042 0.000 1.102 167 F CA -3.008 54.943 58.000 -0.081 0.000 1.196 167 F CB 0.541 39.499 39.000 -0.071 0.000 1.144 167 F HN 0.021 nan 8.300 nan 0.000 0.541 168 P HA -0.172 nan 4.420 nan 0.000 0.217 168 P C 0.933 178.274 177.300 0.068 0.000 1.151 168 P CA 1.477 64.619 63.100 0.070 0.000 0.828 168 P CB 0.057 31.775 31.700 0.029 0.000 0.788 169 E N 0.426 120.692 120.200 0.111 0.000 2.516 169 E HA 0.004 4.356 4.350 0.004 0.000 0.199 169 E C 0.281 176.972 176.600 0.151 0.000 1.069 169 E CA 0.269 56.735 56.400 0.110 0.000 0.876 169 E CB -0.670 29.151 29.700 0.200 0.000 0.843 169 E HN 0.093 nan 8.360 nan 0.000 0.530 170 V N 2.525 122.545 119.914 0.178 0.000 2.427 170 V HA 0.096 4.218 4.120 0.004 0.000 0.286 170 V C -0.218 175.905 176.094 0.047 0.000 1.034 170 V CA -0.857 61.536 62.300 0.155 0.000 0.893 170 V CB 1.579 33.502 31.823 0.165 0.000 0.982 170 V HN 0.041 nan 8.190 nan 0.000 0.452 171 D N 4.464 124.887 120.400 0.039 0.000 2.422 171 D HA 0.056 4.698 4.640 0.004 0.000 0.227 171 D C 1.468 177.727 176.300 -0.068 0.000 1.190 171 D CA -0.329 53.666 54.000 -0.010 0.000 0.905 171 D CB 1.017 41.840 40.800 0.038 0.000 1.034 171 D HN 0.726 nan 8.370 nan 0.000 0.507 172 E N 3.468 123.548 120.200 -0.199 0.000 2.333 172 E HA -0.253 4.099 4.350 0.004 0.000 0.200 172 E C 0.258 176.689 176.600 -0.282 0.000 1.010 172 E CA 1.178 57.412 56.400 -0.276 0.000 0.841 172 E CB -0.352 29.127 29.700 -0.368 0.000 0.757 172 E HN 0.617 nan 8.360 nan 0.000 0.508 173 H N 0.639 119.712 119.070 0.005 0.000 2.539 173 H HA 0.311 4.869 4.556 0.003 0.000 0.269 173 H C 0.259 175.597 175.328 0.017 0.000 0.980 173 H CA 0.130 56.181 56.048 0.005 0.000 1.152 173 H CB 0.373 30.137 29.762 0.003 0.000 1.407 173 H HN 0.124 nan 8.280 nan 0.000 0.564 174 R N 0.820 121.379 120.500 0.099 0.000 2.655 174 R HA 0.375 4.718 4.340 0.004 0.000 0.261 174 R C -0.809 175.544 176.300 0.088 0.000 1.624 174 R CA -0.095 56.065 56.100 0.101 0.000 1.655 174 R CB 0.942 31.312 30.300 0.117 0.000 1.356 174 R HN 0.021 nan 8.270 nan 0.000 0.684 175 I N 0.296 120.895 120.570 0.049 0.000 2.474 175 I HA 0.542 4.714 4.170 0.004 0.000 0.294 175 I C 0.504 176.623 176.117 0.004 0.000 1.005 175 I CA -0.876 60.440 61.300 0.026 0.000 1.113 175 I CB 2.218 40.210 38.000 -0.013 0.000 1.289 175 I HN 0.300 nan 8.210 nan 0.000 0.436 176 G N 4.286 113.068 108.800 -0.029 0.000 2.498 176 G HA2 0.698 4.660 3.960 0.004 0.000 0.312 176 G HA3 0.698 4.660 3.960 0.004 0.000 0.312 176 G C -1.089 173.749 174.900 -0.103 0.000 1.230 176 G CA -0.560 44.504 45.100 -0.061 0.000 0.968 176 G HN 0.484 nan 8.290 nan 0.000 0.481 177 V N -0.589 119.286 119.914 -0.064 0.000 2.487 177 V HA 0.838 4.960 4.120 0.004 0.000 0.298 177 V C -0.080 175.980 176.094 -0.056 0.000 1.028 177 V CA -0.951 61.323 62.300 -0.043 0.000 0.860 177 V CB 0.690 32.586 31.823 0.122 0.000 0.991 177 V HN 0.937 nan 8.190 nan 0.000 0.427 178 I N 1.415 121.904 120.570 -0.135 0.000 2.934 178 I HA 1.131 5.303 4.170 0.004 0.000 0.306 178 I C 0.059 176.172 176.117 -0.006 0.000 1.110 178 I CA -0.806 60.425 61.300 -0.114 0.000 1.019 178 I CB 2.437 40.261 38.000 -0.295 0.000 1.227 178 I HN 1.088 nan 8.210 nan 0.000 0.434 179 G N 1.185 110.007 108.800 0.036 0.000 2.340 179 G HA2 0.528 4.491 3.960 0.004 0.000 0.298 179 G HA3 0.528 4.491 3.960 0.004 0.000 0.298 179 G C -1.544 173.379 174.900 0.038 0.000 1.498 179 G CA -0.255 44.903 45.100 0.096 0.000 0.847 179 G HN 1.055 nan 8.290 nan 0.000 0.594 180 G N -0.796 108.037 108.800 0.054 0.000 2.495 180 G HA2 0.891 4.853 3.960 0.004 0.000 0.318 180 G HA3 0.891 4.853 3.960 0.004 0.000 0.318 180 G C 0.660 175.627 174.900 0.112 0.000 1.257 180 G CA 1.417 46.477 45.100 -0.066 0.000 0.962 180 G HN 2.411 nan 8.290 nan 0.000 0.483 181 A N 1.225 124.147 122.820 0.170 0.000 5.122 181 A HA -0.360 3.962 4.320 0.004 0.000 0.315 181 A C 2.043 179.796 177.584 0.282 0.000 1.926 181 A CA 2.180 54.452 52.037 0.391 0.000 0.712 181 A CB -1.684 17.619 19.000 0.505 0.000 1.325 181 A HN 1.213 nan 8.150 nan 0.000 0.371 182 Q N -0.052 119.905 119.800 0.260 0.000 2.096 182 Q HA -0.048 4.295 4.340 0.004 0.000 0.204 182 Q C 2.063 178.159 176.000 0.161 0.000 0.982 182 Q CA 2.655 58.631 55.803 0.288 0.000 0.850 182 Q CB -0.725 28.224 28.738 0.352 0.000 0.901 182 Q HN 1.203 nan 8.270 nan 0.000 0.422 183 G N -0.249 108.646 108.800 0.159 0.000 2.432 183 G HA2 -0.200 3.763 3.960 0.004 0.000 0.219 183 G HA3 -0.200 3.763 3.960 0.004 0.000 0.219 183 G C 1.294 176.259 174.900 0.108 0.000 1.135 183 G CA 0.650 45.845 45.100 0.159 0.000 0.767 183 G HN 0.526 nan 8.290 nan 0.000 0.550 184 G N 0.913 109.757 108.800 0.073 0.000 2.408 184 G HA2 0.111 4.073 3.960 0.004 0.000 0.217 184 G HA3 0.111 4.073 3.960 0.004 0.000 0.217 184 G C 1.990 176.880 174.900 -0.018 0.000 1.150 184 G CA 1.370 46.482 45.100 0.019 0.000 0.776 184 G HN 0.591 nan 8.290 nan 0.000 0.542 185 A N 0.581 123.397 122.820 -0.007 0.000 1.930 185 A HA 0.168 4.490 4.320 0.004 0.000 0.217 185 A C 2.385 179.813 177.584 -0.259 0.000 1.175 185 A CA 0.974 52.965 52.037 -0.076 0.000 0.627 185 A CB -0.312 18.684 19.000 -0.007 0.000 0.815 185 A HN 0.338 nan 8.150 nan 0.000 0.443 186 L N -0.907 120.116 121.223 -0.333 0.000 2.093 186 L HA -0.149 4.194 4.340 0.004 0.000 0.208 186 L C 3.086 179.566 176.870 -0.650 0.000 1.085 186 L CA 0.947 55.369 54.840 -0.697 0.000 0.755 186 L CB -0.720 40.710 42.059 -1.048 0.000 0.904 186 L HN 0.448 nan 8.230 nan 0.000 0.435 187 A N 0.738 123.392 122.820 -0.278 0.000 1.883 187 A HA -0.195 4.127 4.320 0.004 0.000 0.217 187 A C 2.204 179.738 177.584 -0.083 0.000 1.186 187 A CA 1.605 53.645 52.037 0.006 0.000 0.624 187 A CB -0.617 18.447 19.000 0.106 0.000 0.822 187 A HN 0.331 nan 8.150 nan 0.000 0.444 188 I N -0.449 120.047 120.570 -0.123 0.000 2.252 188 I HA -0.239 3.933 4.170 0.004 0.000 0.245 188 I C 2.971 178.979 176.117 -0.182 0.000 1.102 188 I CA 0.930 62.162 61.300 -0.112 0.000 1.385 188 I CB -0.348 37.601 38.000 -0.085 0.000 1.064 188 I HN 0.368 nan 8.210 nan 0.000 0.414 189 A N 0.862 123.478 122.820 -0.340 0.000 1.902 189 A HA -0.183 4.139 4.320 0.004 0.000 0.217 189 A C 2.552 179.915 177.584 -0.369 0.000 1.181 189 A CA 1.905 53.649 52.037 -0.489 0.000 0.623 189 A CB -0.828 17.498 19.000 -1.124 0.000 0.818 189 A HN 0.428 nan 8.150 nan 0.000 0.443 190 A N -0.173 122.452 122.820 -0.326 0.000 1.902 190 A HA 0.147 4.470 4.320 0.004 0.000 0.217 190 A C 2.480 180.008 177.584 -0.094 0.000 1.181 190 A CA 2.110 54.042 52.037 -0.176 0.000 0.623 190 A CB -0.986 17.973 19.000 -0.069 0.000 0.818 190 A HN 1.106 nan 8.150 nan 0.000 0.443 191 A N -0.531 122.247 122.820 -0.070 0.000 2.015 191 A HA 0.249 4.571 4.320 0.004 0.000 0.219 191 A C 2.349 179.923 177.584 -0.016 0.000 1.163 191 A CA 1.800 53.819 52.037 -0.030 0.000 0.646 191 A CB -0.670 18.322 19.000 -0.013 0.000 0.806 191 A HN 0.986 nan 8.150 nan 0.000 0.448 192 A N -0.752 122.056 122.820 -0.019 0.000 2.021 192 A HA 0.264 4.586 4.320 0.004 0.000 0.216 192 A C 1.852 179.485 177.584 0.081 0.000 1.163 192 A CA 0.945 53.036 52.037 0.091 0.000 0.676 192 A CB -0.262 18.804 19.000 0.111 0.000 0.818 192 A HN 0.428 nan 8.150 nan 0.000 0.453 193 L N -0.996 120.195 121.223 -0.053 0.000 2.585 193 L HA 0.198 4.540 4.340 0.004 0.000 0.226 193 L C 0.789 177.600 176.870 -0.098 0.000 1.113 193 L CA 0.211 54.988 54.840 -0.105 0.000 0.876 193 L CB 0.352 42.292 42.059 -0.199 0.000 1.072 193 L HN 0.312 nan 8.230 nan 0.000 0.468 194 S N -0.542 115.112 115.700 -0.076 0.000 2.549 194 S HA 0.260 4.732 4.470 0.004 0.000 0.280 194 S C -0.167 174.401 174.600 -0.053 0.000 1.109 194 S CA -0.697 57.462 58.200 -0.067 0.000 0.905 194 S CB 1.510 64.675 63.200 -0.058 0.000 1.081 194 S HN 0.280 nan 8.310 nan 0.000 0.477 195 D N 3.519 123.887 120.400 -0.054 0.000 2.350 195 D HA 0.085 4.727 4.640 0.004 0.000 0.213 195 D C 1.605 177.888 176.300 -0.029 0.000 1.031 195 D CA 0.110 54.086 54.000 -0.040 0.000 0.861 195 D CB -0.226 40.548 40.800 -0.044 0.000 0.926 195 D HN 0.545 nan 8.370 nan 0.000 0.520 196 I N 1.195 121.742 120.570 -0.038 0.000 2.099 196 I HA -0.083 4.089 4.170 0.004 0.000 0.239 196 I C -1.067 175.036 176.117 -0.024 0.000 1.066 196 I CA 0.555 61.831 61.300 -0.040 0.000 1.324 196 I CB -1.676 36.286 38.000 -0.065 0.000 1.037 196 I HN 0.015 nan 8.210 nan 0.000 0.401 197 P HA -0.087 nan 4.420 nan 0.000 0.266 197 P C 0.051 177.350 177.300 -0.001 0.000 1.195 197 P CA 0.659 63.755 63.100 -0.008 0.000 0.768 197 P CB 0.929 32.630 31.700 0.001 0.000 0.838 198 K N 2.012 122.413 120.400 0.003 0.000 2.202 198 K HA 0.076 4.398 4.320 0.004 0.000 0.201 198 K C 0.633 177.215 176.600 -0.030 0.000 1.051 198 K CA 0.692 56.977 56.287 -0.003 0.000 0.977 198 K CB 0.316 32.825 32.500 0.014 0.000 0.792 198 K HN 0.472 nan 8.250 nan 0.000 0.469 199 V N -1.630 118.277 119.914 -0.013 0.000 3.130 199 V HA 0.643 4.765 4.120 0.004 0.000 0.310 199 V C -0.897 175.251 176.094 0.091 0.000 1.158 199 V CA -1.017 61.297 62.300 0.023 0.000 1.029 199 V CB 2.061 33.871 31.823 -0.021 0.000 1.057 199 V HN -0.228 nan 8.190 nan 0.000 0.436 200 V N 1.397 121.403 119.914 0.153 0.000 2.709 200 V HA 0.711 4.833 4.120 0.004 0.000 0.308 200 V C -0.728 175.380 176.094 0.022 0.000 1.062 200 V CA -0.483 61.861 62.300 0.074 0.000 0.901 200 V CB 1.970 33.812 31.823 0.032 0.000 1.003 200 V HN 0.845 nan 8.190 nan 0.000 0.425 201 V N 3.177 123.079 119.914 -0.019 0.000 2.443 201 V HA 0.859 4.981 4.120 0.004 0.000 0.293 201 V C -0.035 176.044 176.094 -0.025 0.000 1.021 201 V CA -0.425 61.827 62.300 -0.079 0.000 0.848 201 V CB 1.699 33.467 31.823 -0.092 0.000 0.998 201 V HN 1.040 nan 8.190 nan 0.000 0.424 202 A N 3.260 126.066 122.820 -0.024 0.000 2.357 202 A HA 0.753 5.075 4.320 0.004 0.000 0.295 202 A C -0.976 176.518 177.584 -0.151 0.000 1.121 202 A CA -0.663 51.343 52.037 -0.053 0.000 0.742 202 A CB 0.771 19.743 19.000 -0.046 0.000 1.181 202 A HN 0.768 nan 8.150 nan 0.000 0.454 203 D N 2.432 122.669 120.400 -0.271 0.000 2.312 203 D HA 0.381 5.024 4.640 0.004 0.000 0.252 203 D C -0.068 175.701 176.300 -0.885 0.000 1.150 203 D CA 0.464 54.017 54.000 -0.746 0.000 0.870 203 D CB -0.009 40.204 40.800 -0.978 0.000 1.153 203 D HN 0.569 nan 8.370 nan 0.000 0.457 204 Y N -0.052 120.182 120.300 -0.110 0.000 3.027 204 Y HA -0.204 4.348 4.550 0.003 0.000 0.213 204 Y C -2.133 173.826 175.900 0.099 0.000 1.196 204 Y CA -1.313 56.785 58.100 -0.002 0.000 0.780 204 Y CB -2.158 36.334 38.460 0.053 0.000 1.183 204 Y HN 0.283 nan 8.280 nan 0.000 0.395 205 P HA -0.066 nan 4.420 nan 0.000 0.265 205 P C 0.122 177.583 177.300 0.269 0.000 1.193 205 P CA 0.388 63.583 63.100 0.158 0.000 0.765 205 P CB 0.925 32.661 31.700 0.060 0.000 0.823 206 Y N 4.846 125.205 120.300 0.098 0.000 2.378 206 Y HA 0.229 4.782 4.550 0.004 0.000 0.351 206 Y C 1.288 177.181 175.900 -0.011 0.000 1.351 206 Y CA -0.849 57.270 58.100 0.031 0.000 1.616 206 Y CB -0.009 38.427 38.460 -0.040 0.000 1.622 206 Y HN 0.276 nan 8.280 nan 0.000 0.568 207 L N 1.750 122.545 121.223 -0.714 0.000 3.739 207 L HA -0.252 4.090 4.340 0.004 0.000 0.442 207 L C -0.357 176.162 176.870 -0.585 0.000 1.241 207 L CA 0.984 55.442 54.840 -0.638 0.000 0.819 207 L CB -2.048 39.882 42.059 -0.215 0.000 1.679 207 L HN 0.439 nan 8.230 nan 0.000 0.889 208 S N 0.502 115.902 115.700 -0.500 0.000 2.594 208 S HA 0.606 5.078 4.470 0.004 0.000 0.296 208 S C 0.377 174.782 174.600 -0.325 0.000 1.124 208 S CA -0.201 57.808 58.200 -0.319 0.000 1.011 208 S CB 1.516 64.677 63.200 -0.065 0.000 1.016 208 S HN 0.510 nan 8.310 nan 0.000 0.485 209 N N 3.132 121.688 118.700 -0.239 0.000 2.708 209 N HA -0.163 4.579 4.740 0.004 0.000 0.255 209 N C 0.070 175.516 175.510 -0.107 0.000 1.046 209 N CA 0.742 53.733 53.050 -0.098 0.000 0.715 209 N CB -1.832 36.661 38.487 0.011 0.000 0.895 209 N HN 0.597 nan 8.380 nan 0.000 0.545 210 F N 0.496 120.478 119.950 0.054 0.000 2.087 210 F HA -0.208 4.321 4.527 0.004 0.000 0.299 210 F C 2.130 178.036 175.800 0.176 0.000 1.100 210 F CA 2.025 60.092 58.000 0.111 0.000 1.226 210 F CB -0.245 38.917 39.000 0.271 0.000 0.983 210 F HN 0.415 nan 8.300 nan 0.000 0.479 211 E N -0.639 119.720 120.200 0.265 0.000 2.204 211 E HA -0.215 4.137 4.350 0.004 0.000 0.195 211 E C 2.237 178.824 176.600 -0.023 0.000 0.990 211 E CA 0.907 57.255 56.400 -0.087 0.000 0.821 211 E CB -0.173 29.318 29.700 -0.347 0.000 0.750 211 E HN 0.379 nan 8.360 nan 0.000 0.477 212 R N 0.366 120.875 120.500 0.015 0.000 2.128 212 R HA 0.084 4.426 4.340 0.004 0.000 0.211 212 R C 2.244 178.528 176.300 -0.027 0.000 1.067 212 R CA 0.843 56.948 56.100 0.009 0.000 1.010 212 R CB -0.021 30.315 30.300 0.060 0.000 0.922 212 R HN 0.107 nan 8.270 nan 0.000 0.457 213 A N 1.122 123.867 122.820 -0.125 0.000 1.917 213 A HA -0.172 4.150 4.320 0.004 0.000 0.219 213 A C 2.143 179.628 177.584 -0.164 0.000 1.182 213 A CA 1.979 53.799 52.037 -0.362 0.000 0.633 213 A CB -0.918 17.431 19.000 -1.085 0.000 0.819 213 A HN 0.333 nan 8.150 nan 0.000 0.448 214 V N -2.705 117.227 119.914 0.031 0.000 2.913 214 V HA -0.111 4.011 4.120 0.004 0.000 0.260 214 V C 1.095 177.268 176.094 0.132 0.000 1.098 214 V CA 2.312 64.707 62.300 0.159 0.000 1.121 214 V CB -0.600 31.432 31.823 0.348 0.000 0.714 214 V HN 0.402 nan 8.190 nan 0.000 0.487 215 D N -0.324 120.128 120.400 0.086 0.000 2.360 215 D HA 0.211 4.853 4.640 0.004 0.000 0.210 215 D C 1.755 178.089 176.300 0.057 0.000 1.047 215 D CA 0.739 54.781 54.000 0.069 0.000 0.854 215 D CB 1.346 42.174 40.800 0.046 0.000 0.936 215 D HN 0.508 nan 8.370 nan 0.000 0.514 216 V N 0.230 120.177 119.914 0.055 0.000 3.484 216 V HA 0.282 4.404 4.120 0.004 0.000 0.252 216 V C 0.939 177.091 176.094 0.095 0.000 1.282 216 V CA 0.046 62.403 62.300 0.095 0.000 1.104 216 V CB 0.466 32.355 31.823 0.111 0.000 0.868 216 V HN 0.076 nan 8.190 nan 0.000 0.457 217 A N 0.337 123.203 122.820 0.076 0.000 2.462 217 A HA 0.412 4.734 4.320 0.004 0.000 0.243 217 A C 0.713 178.305 177.584 0.012 0.000 1.076 217 A CA 0.308 52.398 52.037 0.090 0.000 0.773 217 A CB 0.167 19.292 19.000 0.207 0.000 1.010 217 A HN 0.428 nan 8.150 nan 0.000 0.493 218 L N 0.660 121.839 121.223 -0.074 0.000 2.664 218 L HA 0.248 4.590 4.340 0.004 0.000 0.233 218 L C 0.658 177.499 176.870 -0.049 0.000 1.113 218 L CA 0.457 55.233 54.840 -0.107 0.000 0.896 218 L CB -0.064 41.843 42.059 -0.253 0.000 1.163 218 L HN 0.803 nan 8.230 nan 0.000 0.497 219 E N -1.220 118.973 120.200 -0.012 0.000 2.459 219 E HA 0.313 4.666 4.350 0.004 0.000 0.275 219 E C -0.866 175.755 176.600 0.034 0.000 0.987 219 E CA -0.932 55.469 56.400 0.001 0.000 0.828 219 E CB 1.356 31.040 29.700 -0.026 0.000 1.428 219 E HN -0.114 nan 8.360 nan 0.000 0.457 220 Q N 1.364 121.178 119.800 0.024 0.000 2.492 220 Q HA 0.118 4.461 4.340 0.004 0.000 0.238 220 Q C -1.708 174.257 176.000 -0.059 0.000 1.045 220 Q CA -1.019 54.800 55.803 0.027 0.000 0.934 220 Q CB 0.220 28.989 28.738 0.052 0.000 1.276 220 Q HN 0.359 nan 8.270 nan 0.000 0.521 221 P HA 0.059 nan 4.420 nan 0.000 0.275 221 P C 0.445 177.796 177.300 0.084 0.000 1.310 221 P CA 0.223 63.275 63.100 -0.080 0.000 0.904 221 P CB 0.255 31.718 31.700 -0.395 0.000 1.381 222 Y N 1.209 121.625 120.300 0.194 0.000 2.207 222 Y HA -0.128 4.424 4.550 0.003 0.000 0.287 222 Y C 2.304 178.279 175.900 0.126 0.000 1.156 222 Y CA 1.194 59.429 58.100 0.225 0.000 1.182 222 Y CB -1.282 37.316 38.460 0.230 0.000 0.979 222 Y HN -0.127 nan 8.280 nan 0.000 0.521 223 L N -0.262 121.114 121.223 0.255 0.000 2.549 223 L HA -0.199 4.144 4.340 0.004 0.000 0.230 223 L C 1.991 178.917 176.870 0.094 0.000 1.162 223 L CA 0.969 55.900 54.840 0.151 0.000 0.834 223 L CB -0.498 41.628 42.059 0.112 0.000 0.947 223 L HN 0.309 nan 8.230 nan 0.000 0.452 224 E N 0.532 120.788 120.200 0.094 0.000 2.153 224 E HA -0.208 4.144 4.350 0.004 0.000 0.194 224 E C 2.245 178.838 176.600 -0.012 0.000 0.988 224 E CA 1.048 57.481 56.400 0.056 0.000 0.811 224 E CB -0.019 29.725 29.700 0.074 0.000 0.746 224 E HN 0.562 nan 8.360 nan 0.000 0.466 225 I N 1.369 121.902 120.570 -0.061 0.000 2.252 225 I HA -0.267 3.905 4.170 0.004 0.000 0.245 225 I C 1.702 177.542 176.117 -0.462 0.000 1.102 225 I CA 0.974 62.078 61.300 -0.327 0.000 1.385 225 I CB -0.339 37.475 38.000 -0.309 0.000 1.064 225 I HN 0.066 nan 8.210 nan 0.000 0.414 226 N N 0.780 119.399 118.700 -0.135 0.000 2.104 226 N HA -0.152 4.590 4.740 0.004 0.000 0.190 226 N C 1.900 177.420 175.510 0.017 0.000 1.024 226 N CA 1.672 54.731 53.050 0.014 0.000 0.853 226 N CB -0.368 38.181 38.487 0.105 0.000 1.008 226 N HN 0.205 nan 8.380 nan 0.000 0.424 227 S N -0.359 115.347 115.700 0.009 0.000 2.402 227 S HA -0.130 4.342 4.470 0.004 0.000 0.229 227 S C 1.653 176.266 174.600 0.022 0.000 1.021 227 S CA 0.574 58.790 58.200 0.027 0.000 0.974 227 S CB -0.442 62.778 63.200 0.034 0.000 0.800 227 S HN 0.431 nan 8.310 nan 0.000 0.484 228 Y N 1.859 122.065 120.300 -0.157 0.000 2.163 228 Y HA -0.108 4.444 4.550 0.003 0.000 0.288 228 Y C 1.674 177.557 175.900 -0.029 0.000 1.136 228 Y CA 1.155 59.162 58.100 -0.155 0.000 1.147 228 Y CB -0.526 37.747 38.460 -0.312 0.000 0.987 228 Y HN 0.166 nan 8.280 nan 0.000 0.509 229 F N 0.295 120.234 119.950 -0.019 0.000 2.293 229 F HA -0.073 4.456 4.527 0.003 0.000 0.300 229 F C 2.371 178.112 175.800 -0.100 0.000 1.086 229 F CA 1.112 59.055 58.000 -0.095 0.000 1.375 229 F CB -0.966 38.053 39.000 0.032 0.000 1.045 229 F HN 0.004 nan 8.300 nan 0.000 0.516 230 R N 0.048 120.611 120.500 0.105 0.000 2.075 230 R HA -0.076 4.266 4.340 0.004 0.000 0.232 230 R C 2.214 178.507 176.300 -0.013 0.000 1.126 230 R CA 1.184 57.314 56.100 0.049 0.000 0.963 230 R CB -0.263 30.062 30.300 0.042 0.000 0.858 230 R HN 0.206 nan 8.270 nan 0.000 0.435 231 R N -0.002 120.459 120.500 -0.065 0.000 2.193 231 R HA 0.015 4.357 4.340 0.004 0.000 0.213 231 R C -0.140 176.078 176.300 -0.137 0.000 1.055 231 R CA 0.727 56.769 56.100 -0.096 0.000 0.995 231 R CB 0.063 30.302 30.300 -0.101 0.000 0.893 231 R HN 0.166 nan 8.270 nan 0.000 0.459 232 N N -0.461 118.119 118.700 -0.200 0.000 2.746 232 N HA 0.029 4.771 4.740 0.004 0.000 0.250 232 N C -0.063 175.391 175.510 -0.094 0.000 1.146 232 N CA -0.208 52.730 53.050 -0.187 0.000 0.828 232 N CB 1.827 40.101 38.487 -0.356 0.000 1.158 232 N HN -0.037 nan 8.380 nan 0.000 0.519 233 S N -0.669 115.000 115.700 -0.053 0.000 2.474 233 S HA -0.129 4.343 4.470 0.004 0.000 0.235 233 S C 0.743 175.322 174.600 -0.036 0.000 0.997 233 S CA 0.154 58.336 58.200 -0.030 0.000 0.949 233 S CB -0.181 63.007 63.200 -0.020 0.000 0.766 233 S HN 0.508 nan 8.310 nan 0.000 0.517 234 D N 3.569 123.948 120.400 -0.035 0.000 2.520 234 D HA 0.119 4.761 4.640 0.004 0.000 0.243 234 D C -1.542 174.733 176.300 -0.040 0.000 1.160 234 D CA -1.733 52.251 54.000 -0.028 0.000 0.877 234 D CB 0.949 41.739 40.800 -0.015 0.000 1.150 234 D HN 0.047 nan 8.370 nan 0.000 0.494 235 P HA -0.183 nan 4.420 nan 0.000 0.216 235 P C 1.149 178.420 177.300 -0.050 0.000 1.150 235 P CA 1.266 64.329 63.100 -0.061 0.000 0.843 235 P CB 0.199 31.874 31.700 -0.043 0.000 0.787 236 K N -0.479 119.909 120.400 -0.021 0.000 2.152 236 K HA -0.083 4.240 4.320 0.004 0.000 0.206 236 K C 1.974 178.583 176.600 0.016 0.000 1.048 236 K CA 1.066 57.353 56.287 -0.000 0.000 0.933 236 K CB -1.325 31.180 32.500 0.009 0.000 0.721 236 K HN 0.145 nan 8.250 nan 0.000 0.447 237 V N 1.325 121.250 119.914 0.018 0.000 2.427 237 V HA -0.214 3.909 4.120 0.004 0.000 0.248 237 V C 2.446 178.593 176.094 0.089 0.000 1.051 237 V CA 1.747 64.097 62.300 0.083 0.000 1.048 237 V CB -0.393 31.483 31.823 0.088 0.000 0.666 237 V HN 0.401 nan 8.190 nan 0.000 0.456 238 E N 0.059 120.192 120.200 -0.112 0.000 2.047 238 E HA -0.268 4.084 4.350 0.004 0.000 0.191 238 E C 2.295 178.880 176.600 -0.027 0.000 0.987 238 E CA 1.435 57.596 56.400 -0.398 0.000 0.799 238 E CB -0.074 29.247 29.700 -0.632 0.000 0.752 238 E HN 0.692 nan 8.360 nan 0.000 0.449 239 E N 0.333 120.540 120.200 0.012 0.000 2.058 239 E HA -0.280 4.072 4.350 0.004 0.000 0.194 239 E C 1.992 178.652 176.600 0.100 0.000 0.997 239 E CA 1.523 57.968 56.400 0.075 0.000 0.801 239 E CB 0.033 29.750 29.700 0.028 0.000 0.746 239 E HN -0.073 nan 8.360 nan 0.000 0.450 240 K N 0.348 120.793 120.400 0.075 0.000 2.155 240 K HA -0.013 4.309 4.320 0.004 0.000 0.203 240 K C 1.655 178.288 176.600 0.056 0.000 1.052 240 K CA 1.235 57.564 56.287 0.070 0.000 0.948 240 K CB -0.316 32.223 32.500 0.065 0.000 0.728 240 K HN 0.182 nan 8.250 nan 0.000 0.448 241 A N -0.231 122.629 122.820 0.067 0.000 1.873 241 A HA -0.060 4.263 4.320 0.004 0.000 0.215 241 A C 2.088 179.578 177.584 -0.157 0.000 1.186 241 A CA 1.370 53.381 52.037 -0.043 0.000 0.616 241 A CB -0.900 18.172 19.000 0.120 0.000 0.823 241 A HN 0.365 nan 8.150 nan 0.000 0.442 242 F N -0.106 119.882 119.950 0.065 0.000 2.365 242 F HA -0.092 4.437 4.527 0.003 0.000 0.300 242 F C 2.348 178.135 175.800 -0.022 0.000 1.090 242 F CA 1.376 59.386 58.000 0.017 0.000 1.408 242 F CB 0.051 39.080 39.000 0.047 0.000 1.060 242 F HN 0.412 nan 8.300 nan 0.000 0.534 243 E N 0.051 120.336 120.200 0.142 0.000 2.028 243 E HA -0.170 4.182 4.350 0.004 0.000 0.191 243 E C 2.020 178.682 176.600 0.103 0.000 0.988 243 E CA 1.791 58.243 56.400 0.086 0.000 0.799 243 E CB -0.088 29.667 29.700 0.091 0.000 0.755 243 E HN 0.213 nan 8.360 nan 0.000 0.447 244 T N 1.774 116.365 114.554 0.062 0.000 2.684 244 T HA -0.176 4.177 4.350 0.004 0.000 0.267 244 T C 1.920 176.661 174.700 0.069 0.000 1.036 244 T CA 1.445 63.575 62.100 0.050 0.000 1.148 244 T CB -0.307 68.456 68.868 -0.175 0.000 0.863 244 T HN 0.156 nan 8.240 nan 0.000 0.436 245 L N 1.649 122.761 121.223 -0.185 0.000 2.079 245 L HA -0.150 4.192 4.340 0.004 0.000 0.210 245 L C 2.871 179.842 176.870 0.169 0.000 1.081 245 L CA 1.522 56.198 54.840 -0.274 0.000 0.752 245 L CB -0.872 40.754 42.059 -0.721 0.000 0.896 245 L HN 0.402 nan 8.230 nan 0.000 0.433 246 S N -1.135 114.643 115.700 0.130 0.000 2.465 246 S HA -0.219 4.253 4.470 0.004 0.000 0.241 246 S C 1.683 176.346 174.600 0.105 0.000 1.000 246 S CA 0.967 59.220 58.200 0.089 0.000 0.964 246 S CB -0.694 62.442 63.200 -0.106 0.000 0.763 246 S HN 0.451 nan 8.310 nan 0.000 0.512 247 Y N 0.153 120.503 120.300 0.085 0.000 2.546 247 Y HA 0.323 4.876 4.550 0.004 0.000 0.287 247 Y C 0.895 176.698 175.900 -0.161 0.000 1.158 247 Y CA 0.059 58.075 58.100 -0.139 0.000 1.307 247 Y CB -0.147 37.724 38.460 -0.981 0.000 1.036 247 Y HN 0.344 nan 8.280 nan 0.000 0.532 248 F N -1.947 118.338 119.950 0.559 0.000 2.798 248 F HA 0.166 4.695 4.527 0.003 0.000 0.328 248 F C 0.501 176.648 175.800 0.578 0.000 1.098 248 F CA -0.772 57.581 58.000 0.589 0.000 1.172 248 F CB 0.378 39.593 39.000 0.358 0.000 1.072 248 F HN -0.237 nan 8.300 nan 0.000 0.555 249 D N 1.776 122.554 120.400 0.631 0.000 2.390 249 D HA 0.088 4.730 4.640 0.004 0.000 0.249 249 D C 1.360 177.756 176.300 0.161 0.000 1.144 249 D CA 0.285 54.522 54.000 0.395 0.000 0.880 249 D CB 1.240 42.233 40.800 0.322 0.000 1.182 249 D HN 0.185 nan 8.370 nan 0.000 0.451 250 L N 4.432 125.679 121.223 0.039 0.000 2.131 250 L HA -0.164 4.178 4.340 0.004 0.000 0.210 250 L C 2.336 179.135 176.870 -0.118 0.000 1.092 250 L CA 0.730 55.555 54.840 -0.026 0.000 0.759 250 L CB -0.450 41.587 42.059 -0.036 0.000 0.903 250 L HN 0.614 nan 8.230 nan 0.000 0.435 251 I N -2.876 117.591 120.570 -0.171 0.000 2.700 251 I HA -0.182 3.990 4.170 0.004 0.000 0.261 251 I C 1.789 177.564 176.117 -0.571 0.000 1.219 251 I CA 1.334 62.412 61.300 -0.370 0.000 1.463 251 I CB -0.359 37.423 38.000 -0.363 0.000 1.092 251 I HN 0.256 nan 8.210 nan 0.000 0.452 252 N N 1.128 119.577 118.700 -0.418 0.000 2.432 252 N HA 0.180 4.922 4.740 0.004 0.000 0.174 252 N C 1.837 176.969 175.510 -0.630 0.000 1.037 252 N CA 0.790 53.462 53.050 -0.630 0.000 0.892 252 N CB 0.239 38.284 38.487 -0.737 0.000 1.049 252 N HN 0.404 nan 8.380 nan 0.000 0.442 253 L N 0.635 121.674 121.223 -0.307 0.000 2.307 253 L HA 0.184 4.526 4.340 0.004 0.000 0.211 253 L C 2.308 179.043 176.870 -0.225 0.000 1.099 253 L CA 0.259 54.935 54.840 -0.274 0.000 0.816 253 L CB -0.274 41.738 42.059 -0.078 0.000 0.952 253 L HN 0.016 nan 8.230 nan 0.000 0.455 254 A N 0.749 123.462 122.820 -0.179 0.000 1.948 254 A HA -0.207 4.116 4.320 0.004 0.000 0.220 254 A C 2.366 179.911 177.584 -0.064 0.000 1.177 254 A CA 1.882 53.864 52.037 -0.092 0.000 0.636 254 A CB -1.239 17.725 19.000 -0.059 0.000 0.815 254 A HN 0.445 nan 8.150 nan 0.000 0.449 255 G N -1.845 106.869 108.800 -0.143 0.000 2.450 255 G HA2 -0.224 3.739 3.960 0.004 0.000 0.220 255 G HA3 -0.224 3.739 3.960 0.004 0.000 0.220 255 G C 1.090 176.078 174.900 0.147 0.000 1.130 255 G CA 0.872 45.941 45.100 -0.051 0.000 0.760 255 G HN 0.638 nan 8.290 nan 0.000 0.557 256 W N 0.549 121.840 121.300 -0.015 0.000 3.180 256 W HA 0.365 5.027 4.660 0.003 0.000 0.254 256 W C 0.239 176.739 176.519 -0.031 0.000 1.318 256 W CA -1.141 56.196 57.345 -0.013 0.000 1.608 256 W CB -0.753 28.704 29.460 -0.005 0.000 1.124 256 W HN -0.170 nan 8.180 nan 0.000 0.694 257 V N 2.868 122.879 119.914 0.161 0.000 2.432 257 V HA 0.114 4.237 4.120 0.004 0.000 0.271 257 V C 0.981 177.107 176.094 0.053 0.000 1.046 257 V CA -0.032 62.315 62.300 0.078 0.000 0.945 257 V CB 1.223 33.067 31.823 0.035 0.000 0.992 257 V HN -0.157 nan 8.190 nan 0.000 0.471 258 K N 2.751 123.174 120.400 0.038 0.000 2.402 258 K HA 0.264 4.586 4.320 0.004 0.000 0.204 258 K C 0.391 176.998 176.600 0.011 0.000 1.056 258 K CA -0.083 56.218 56.287 0.023 0.000 1.069 258 K CB 0.763 33.273 32.500 0.017 0.000 0.888 258 K HN 0.651 nan 8.250 nan 0.000 0.546 259 Q N 0.884 120.691 119.800 0.010 0.000 2.256 259 Q HA 0.267 4.609 4.340 0.004 0.000 0.232 259 Q C -2.520 173.487 176.000 0.012 0.000 0.965 259 Q CA -1.852 53.951 55.803 0.000 0.000 0.908 259 Q CB 0.197 28.936 28.738 0.002 0.000 1.209 259 Q HN -0.145 nan 8.270 nan 0.000 0.489 260 P HA 0.070 nan 4.420 nan 0.000 0.271 260 P C -1.117 176.287 177.300 0.174 0.000 1.220 260 P CA 0.135 63.264 63.100 0.048 0.000 0.768 260 P CB 0.795 32.406 31.700 -0.148 0.000 0.848 261 T N 3.977 118.611 114.554 0.134 0.000 2.848 261 T HA 0.497 4.849 4.350 0.004 0.000 0.285 261 T C -0.834 173.807 174.700 -0.099 0.000 0.995 261 T CA -0.400 61.724 62.100 0.039 0.000 0.970 261 T CB 0.768 69.659 68.868 0.038 0.000 0.976 261 T HN 0.108 nan 8.240 nan 0.000 0.441 262 L N 4.193 125.197 121.223 -0.365 0.000 2.313 262 L HA 0.772 5.114 4.340 0.004 0.000 0.283 262 L C -0.961 175.827 176.870 -0.136 0.000 1.013 262 L CA -0.354 54.236 54.840 -0.416 0.000 0.816 262 L CB 1.010 42.467 42.059 -1.004 0.000 1.236 262 L HN 0.703 nan 8.230 nan 0.000 0.419 263 M N 3.767 123.302 119.600 -0.109 0.000 2.690 263 M HA 0.865 5.347 4.480 0.004 0.000 0.302 263 M C -0.904 175.145 176.300 -0.419 0.000 1.234 263 M CA -0.690 54.490 55.300 -0.201 0.000 0.853 263 M CB 2.407 34.865 32.600 -0.236 0.000 1.748 263 M HN 0.711 nan 8.290 nan 0.000 0.469 264 A N 1.638 124.062 122.820 -0.660 0.000 2.498 264 A HA 0.960 5.282 4.320 0.004 0.000 0.298 264 A C -1.863 175.509 177.584 -0.355 0.000 1.075 264 A CA -0.560 51.000 52.037 -0.796 0.000 0.714 264 A CB 1.830 19.751 19.000 -1.798 0.000 1.299 264 A HN 0.744 nan 8.150 nan 0.000 0.407 265 I N 0.194 120.670 120.570 -0.157 0.000 2.722 265 I HA 0.640 4.813 4.170 0.004 0.000 0.292 265 I C -0.057 176.152 176.117 0.153 0.000 1.267 265 I CA 0.010 61.338 61.300 0.046 0.000 1.036 265 I CB 2.042 40.003 38.000 -0.065 0.000 1.281 265 I HN 0.932 nan 8.210 nan 0.000 0.423 266 G N 6.633 115.559 108.800 0.211 0.000 2.343 266 G HA2 0.476 4.438 3.960 0.004 0.000 0.319 266 G HA3 0.476 4.438 3.960 0.004 0.000 0.319 266 G C 0.450 175.453 174.900 0.172 0.000 1.126 266 G CA -0.569 44.676 45.100 0.241 0.000 0.889 266 G HN 0.747 nan 8.290 nan 0.000 0.457 267 L N 2.374 123.673 121.223 0.126 0.000 2.549 267 L HA 0.037 4.379 4.340 0.004 0.000 0.229 267 L C 1.745 178.646 176.870 0.052 0.000 1.158 267 L CA 0.838 55.708 54.840 0.049 0.000 0.842 267 L CB -0.265 41.777 42.059 -0.029 0.000 0.952 267 L HN 0.741 nan 8.230 nan 0.000 0.452 268 I N -4.769 115.886 120.570 0.142 0.000 3.927 268 I HA 0.248 4.420 4.170 0.004 0.000 0.332 268 I C 0.199 176.503 176.117 0.311 0.000 1.485 268 I CA -0.514 60.931 61.300 0.241 0.000 1.131 268 I CB 0.022 38.123 38.000 0.169 0.000 1.092 268 I HN -0.117 nan 8.210 nan 0.000 0.410 269 D N 3.095 123.664 120.400 0.283 0.000 2.401 269 D HA 0.049 4.691 4.640 0.004 0.000 0.254 269 D C 0.498 177.002 176.300 0.341 0.000 1.192 269 D CA 0.386 54.533 54.000 0.245 0.000 0.885 269 D CB 1.229 42.145 40.800 0.194 0.000 1.147 269 D HN 0.382 nan 8.370 nan 0.000 0.478 270 K N 3.194 123.671 120.400 0.128 0.000 2.353 270 K HA 0.205 4.527 4.320 0.004 0.000 0.195 270 K C 1.503 178.101 176.600 -0.004 0.000 1.031 270 K CA 0.015 56.269 56.287 -0.055 0.000 1.079 270 K CB 0.944 33.318 32.500 -0.209 0.000 0.857 270 K HN 0.434 nan 8.250 nan 0.000 0.535 271 I N 0.752 121.309 120.570 -0.022 0.000 2.512 271 I HA -0.078 4.094 4.170 0.004 0.000 0.247 271 I C 0.674 176.834 176.117 0.073 0.000 1.094 271 I CA 0.790 62.012 61.300 -0.130 0.000 1.427 271 I CB 0.268 37.904 38.000 -0.605 0.000 1.149 271 I HN 0.021 nan 8.210 nan 0.000 0.438 272 T N 0.170 114.797 114.554 0.122 0.000 3.154 272 T HA 0.416 4.768 4.350 0.004 0.000 0.381 272 T C -2.580 172.324 174.700 0.339 0.000 1.368 272 T CA -2.067 60.251 62.100 0.363 0.000 1.155 272 T CB 0.446 69.566 68.868 0.420 0.000 1.120 272 T HN -0.171 nan 8.240 nan 0.000 0.570 273 P HA 0.084 nan 4.420 nan 0.000 0.264 273 P C -1.741 175.708 177.300 0.249 0.000 1.183 273 P CA -0.975 62.327 63.100 0.338 0.000 0.763 273 P CB 0.235 32.123 31.700 0.314 0.000 0.807 274 P HA -0.278 nan 4.420 nan 0.000 0.216 274 P C 1.519 179.007 177.300 0.313 0.000 1.154 274 P CA 2.085 65.324 63.100 0.232 0.000 0.865 274 P CB -0.294 31.452 31.700 0.076 0.000 0.789 275 S N -1.410 114.362 115.700 0.119 0.000 2.399 275 S HA -0.175 4.297 4.470 0.004 0.000 0.231 275 S C 1.970 176.773 174.600 0.338 0.000 1.022 275 S CA 1.957 60.228 58.200 0.118 0.000 0.983 275 S CB -2.109 60.963 63.200 -0.214 0.000 0.803 275 S HN 0.317 nan 8.310 nan 0.000 0.480 276 T N 0.182 114.883 114.554 0.245 0.000 2.821 276 T HA 0.044 4.396 4.350 0.004 0.000 0.267 276 T C 1.793 176.628 174.700 0.225 0.000 1.046 276 T CA 1.089 63.317 62.100 0.214 0.000 1.139 276 T CB -0.919 68.023 68.868 0.124 0.000 0.871 276 T HN 0.248 nan 8.240 nan 0.000 0.454 277 V N 0.340 120.403 119.914 0.249 0.000 2.379 277 V HA 0.026 4.148 4.120 0.004 0.000 0.245 277 V C 2.365 178.551 176.094 0.153 0.000 1.044 277 V CA 1.349 63.753 62.300 0.173 0.000 1.036 277 V CB -0.949 30.952 31.823 0.130 0.000 0.664 277 V HN 0.352 nan 8.190 nan 0.000 0.453 278 F N 0.887 120.923 119.950 0.143 0.000 2.171 278 F HA -0.134 4.395 4.527 0.003 0.000 0.300 278 F C 2.419 178.321 175.800 0.170 0.000 1.090 278 F CA 1.363 59.465 58.000 0.171 0.000 1.293 278 F CB -0.754 38.346 39.000 0.167 0.000 1.013 278 F HN 0.084 nan 8.300 nan 0.000 0.486 279 A N 0.032 123.054 122.820 0.336 0.000 1.865 279 A HA -0.164 4.158 4.320 0.004 0.000 0.217 279 A C 2.433 180.100 177.584 0.138 0.000 1.191 279 A CA 2.041 54.142 52.037 0.106 0.000 0.623 279 A CB -1.383 17.662 19.000 0.075 0.000 0.826 279 A HN 0.320 nan 8.150 nan 0.000 0.444 280 A N -1.700 121.202 122.820 0.136 0.000 1.902 280 A HA -0.101 4.222 4.320 0.004 0.000 0.217 280 A C 2.170 179.820 177.584 0.109 0.000 1.181 280 A CA 1.729 53.827 52.037 0.101 0.000 0.623 280 A CB -0.867 18.170 19.000 0.062 0.000 0.818 280 A HN 0.743 nan 8.150 nan 0.000 0.443 281 Y N 1.578 121.866 120.300 -0.020 0.000 2.128 281 Y HA -0.201 4.351 4.550 0.004 0.000 0.284 281 Y C 1.844 177.717 175.900 -0.045 0.000 1.154 281 Y CA 2.091 60.153 58.100 -0.063 0.000 1.149 281 Y CB -0.273 38.094 38.460 -0.156 0.000 0.976 281 Y HN 0.323 nan 8.280 nan 0.000 0.505 282 N N -0.753 117.893 118.700 -0.090 0.000 2.609 282 N HA -0.138 4.605 4.740 0.004 0.000 0.190 282 N C 0.932 176.243 175.510 -0.332 0.000 1.157 282 N CA 0.890 53.796 53.050 -0.240 0.000 0.918 282 N CB -0.344 38.059 38.487 -0.139 0.000 0.978 282 N HN 0.545 nan 8.380 nan 0.000 0.448 283 H N -0.363 118.602 119.070 -0.176 0.000 2.586 283 H HA 0.260 4.818 4.556 0.004 0.000 0.273 283 H C 0.240 175.470 175.328 -0.163 0.000 0.997 283 H CA -0.144 55.806 56.048 -0.164 0.000 1.177 283 H CB 0.906 30.574 29.762 -0.156 0.000 1.471 283 H HN 0.078 nan 8.280 nan 0.000 0.538 284 L N 1.713 122.868 121.223 -0.113 0.000 2.331 284 L HA 0.150 4.492 4.340 0.004 0.000 0.278 284 L C 0.281 177.069 176.870 -0.137 0.000 1.106 284 L CA 0.211 54.980 54.840 -0.119 0.000 0.824 284 L CB 0.988 42.949 42.059 -0.164 0.000 1.142 284 L HN 0.015 nan 8.230 nan 0.000 0.443 285 E N 2.549 122.708 120.200 -0.069 0.000 2.916 285 E HA 0.303 4.655 4.350 0.004 0.000 0.217 285 E C -0.714 175.868 176.600 -0.031 0.000 1.100 285 E CA -0.147 56.219 56.400 -0.057 0.000 0.891 285 E CB 1.547 31.230 29.700 -0.029 0.000 1.311 285 E HN 0.547 nan 8.360 nan 0.000 0.421 286 T N 0.476 115.006 114.554 -0.041 0.000 2.718 286 T HA 0.110 4.462 4.350 0.004 0.000 0.306 286 T C -1.558 173.139 174.700 -0.005 0.000 1.485 286 T CA -0.813 61.280 62.100 -0.012 0.000 0.997 286 T CB 1.120 69.989 68.868 0.001 0.000 1.504 286 T HN 0.111 nan 8.240 nan 0.000 0.497 287 D N 2.279 122.693 120.400 0.022 0.000 2.434 287 D HA 0.423 5.065 4.640 0.004 0.000 0.252 287 D C 0.061 176.407 176.300 0.077 0.000 1.185 287 D CA 0.598 54.629 54.000 0.053 0.000 0.886 287 D CB 0.323 41.165 40.800 0.070 0.000 1.148 287 D HN 0.612 nan 8.370 nan 0.000 0.483 288 K N 0.594 121.049 120.400 0.092 0.000 2.556 288 K HA 0.707 5.029 4.320 0.004 0.000 0.274 288 K C -1.753 174.981 176.600 0.223 0.000 0.966 288 K CA -1.073 55.304 56.287 0.149 0.000 0.865 288 K CB 2.281 34.844 32.500 0.106 0.000 1.444 288 K HN 0.162 nan 8.250 nan 0.000 0.433 289 D N 1.084 121.619 120.400 0.224 0.000 2.947 289 D HA 0.375 5.017 4.640 0.004 0.000 0.224 289 D C -2.056 174.169 176.300 -0.126 0.000 1.230 289 D CA -0.561 53.505 54.000 0.110 0.000 0.871 289 D CB 2.019 42.858 40.800 0.065 0.000 1.671 289 D HN 0.495 nan 8.370 nan 0.000 0.507 290 L N 3.242 124.217 121.223 -0.413 0.000 2.316 290 L HA 0.517 4.859 4.340 0.004 0.000 0.280 290 L C -1.013 175.579 176.870 -0.464 0.000 1.006 290 L CA -0.532 53.868 54.840 -0.732 0.000 0.836 290 L CB 1.068 42.206 42.059 -1.536 0.000 1.221 290 L HN 0.176 nan 8.230 nan 0.000 0.418 291 K N 4.671 124.845 120.400 -0.376 0.000 2.276 291 K HA 0.448 4.770 4.320 0.004 0.000 0.285 291 K C -0.939 175.283 176.600 -0.630 0.000 1.062 291 K CA -0.375 55.669 56.287 -0.405 0.000 0.918 291 K CB 1.692 34.116 32.500 -0.127 0.000 1.055 291 K HN 0.423 nan 8.250 nan 0.000 0.477 292 V N 4.671 124.188 119.914 -0.661 0.000 2.398 292 V HA 0.284 4.407 4.120 0.004 0.000 0.286 292 V C -0.937 174.759 176.094 -0.664 0.000 1.026 292 V CA -0.839 61.163 62.300 -0.496 0.000 0.868 292 V CB 0.624 32.326 31.823 -0.201 0.000 0.982 292 V HN 0.508 nan 8.190 nan 0.000 0.443 293 Y N 4.175 124.473 120.300 -0.003 0.000 2.447 293 Y HA 0.449 5.001 4.550 0.003 0.000 0.325 293 Y C 1.068 177.017 175.900 0.083 0.000 0.976 293 Y CA -0.937 57.210 58.100 0.079 0.000 1.280 293 Y CB 1.233 39.752 38.460 0.098 0.000 1.104 293 Y HN 0.614 nan 8.280 nan 0.000 0.486 294 R N 1.508 122.032 120.500 0.039 0.000 2.096 294 R HA -0.216 4.126 4.340 0.004 0.000 0.240 294 R C 0.443 176.572 176.300 -0.285 0.000 1.139 294 R CA 2.094 58.048 56.100 -0.243 0.000 0.952 294 R CB -0.583 29.366 30.300 -0.586 0.000 0.854 294 R HN 0.682 nan 8.270 nan 0.000 0.436 295 Y N -1.267 119.144 120.300 0.185 0.000 2.490 295 Y HA 0.280 4.832 4.550 0.004 0.000 0.281 295 Y C -0.197 175.580 175.900 -0.206 0.000 1.174 295 Y CA -0.379 57.714 58.100 -0.011 0.000 1.295 295 Y CB 0.016 38.415 38.460 -0.102 0.000 1.062 295 Y HN -0.117 nan 8.280 nan 0.000 0.522 296 F N -0.951 119.105 119.950 0.177 0.000 2.523 296 F HA 0.692 5.221 4.527 0.004 0.000 0.329 296 F C 0.944 176.796 175.800 0.086 0.000 1.061 296 F CA -1.074 56.996 58.000 0.117 0.000 0.967 296 F CB 1.283 40.322 39.000 0.066 0.000 1.218 296 F HN -0.131 nan 8.300 nan 0.000 0.480 297 G N -1.082 107.857 108.800 0.231 0.000 3.135 297 G HA2 0.176 4.138 3.960 0.004 0.000 0.159 297 G HA3 0.176 4.138 3.960 0.004 0.000 0.159 297 G C -1.368 173.536 174.900 0.007 0.000 1.244 297 G CA -0.537 44.644 45.100 0.135 0.000 0.965 297 G HN 0.620 nan 8.290 nan 0.000 0.599 298 H N 1.229 120.203 119.070 -0.160 0.000 3.356 298 H HA 0.373 4.931 4.556 0.004 0.000 0.260 298 H C 0.287 175.488 175.328 -0.212 0.000 1.570 298 H CA 0.546 56.339 56.048 -0.425 0.000 1.547 298 H CB -0.633 28.979 29.762 -0.251 0.000 1.774 298 H HN 0.552 nan 8.280 nan 0.000 0.542 299 E N 2.494 122.534 120.200 -0.266 0.000 2.442 299 E HA 0.073 4.425 4.350 0.004 0.000 0.278 299 E C -1.276 175.444 176.600 0.201 0.000 1.082 299 E CA -1.145 55.287 56.400 0.054 0.000 0.861 299 E CB 0.420 30.221 29.700 0.170 0.000 1.462 299 E HN 0.215 nan 8.360 nan 0.000 0.458 300 F N 2.039 122.055 119.950 0.110 0.000 2.541 300 F HA 0.333 4.863 4.527 0.003 0.000 0.378 300 F C -0.410 175.389 175.800 -0.002 0.000 1.068 300 F CA -0.041 58.010 58.000 0.085 0.000 1.199 300 F CB 0.273 39.310 39.000 0.063 0.000 1.091 300 F HN 0.289 nan 8.300 nan 0.000 0.555 301 I N 9.942 130.053 120.570 -0.765 0.000 2.337 301 I HA 0.190 4.362 4.170 0.004 0.000 0.285 301 I C -1.721 173.683 176.117 -1.188 0.000 1.041 301 I CA -1.864 58.801 61.300 -1.059 0.000 1.199 301 I CB 1.176 38.519 38.000 -1.095 0.000 1.370 301 I HN 0.493 nan 8.210 nan 0.000 0.470 302 P HA -0.296 nan 4.420 nan 0.000 0.216 302 P C 1.653 178.703 177.300 -0.417 0.000 1.167 302 P CA 1.792 64.552 63.100 -0.566 0.000 0.914 302 P CB 0.298 31.904 31.700 -0.157 0.000 0.793 303 A N -1.405 121.163 122.820 -0.418 0.000 1.917 303 A HA -0.249 4.074 4.320 0.004 0.000 0.219 303 A C 2.146 179.639 177.584 -0.151 0.000 1.182 303 A CA 1.834 53.736 52.037 -0.225 0.000 0.633 303 A CB -1.901 17.009 19.000 -0.151 0.000 0.819 303 A HN 0.185 nan 8.150 nan 0.000 0.448 304 F N 0.314 119.961 119.950 -0.505 0.000 2.293 304 F HA -0.084 4.445 4.527 0.003 0.000 0.300 304 F C 2.264 177.948 175.800 -0.194 0.000 1.086 304 F CA 1.774 59.616 58.000 -0.262 0.000 1.375 304 F CB -0.309 38.486 39.000 -0.341 0.000 1.045 304 F HN 0.319 nan 8.300 nan 0.000 0.516 305 Q N 0.175 119.791 119.800 -0.307 0.000 2.135 305 Q HA -0.152 4.190 4.340 0.004 0.000 0.204 305 Q C 2.025 177.910 176.000 -0.192 0.000 0.981 305 Q CA 2.579 58.237 55.803 -0.241 0.000 0.856 305 Q CB -0.826 27.838 28.738 -0.124 0.000 0.902 305 Q HN 0.361 nan 8.270 nan 0.000 0.425 306 T N 1.018 115.487 114.554 -0.143 0.000 2.777 306 T HA -0.108 4.245 4.350 0.004 0.000 0.266 306 T C 1.358 176.005 174.700 -0.088 0.000 1.040 306 T CA 1.328 63.385 62.100 -0.072 0.000 1.141 306 T CB -0.158 68.694 68.868 -0.027 0.000 0.868 306 T HN 0.348 nan 8.240 nan 0.000 0.444 307 E N 1.311 121.414 120.200 -0.162 0.000 2.077 307 E HA -0.118 4.234 4.350 0.004 0.000 0.193 307 E C 2.191 178.651 176.600 -0.234 0.000 0.989 307 E CA 0.962 57.262 56.400 -0.166 0.000 0.800 307 E CB -0.247 29.347 29.700 -0.177 0.000 0.746 307 E HN 0.467 nan 8.360 nan 0.000 0.452 308 K N 0.887 120.993 120.400 -0.489 0.000 2.009 308 K HA -0.120 4.202 4.320 0.004 0.000 0.210 308 K C 2.418 179.022 176.600 0.008 0.000 1.049 308 K CA 0.946 57.034 56.287 -0.332 0.000 0.929 308 K CB -0.154 32.108 32.500 -0.396 0.000 0.714 308 K HN 0.027 nan 8.250 nan 0.000 0.440 309 L N 0.312 121.546 121.223 0.019 0.000 2.012 309 L HA -0.206 4.136 4.340 0.004 0.000 0.210 309 L C 2.709 179.667 176.870 0.146 0.000 1.073 309 L CA 1.342 56.250 54.840 0.113 0.000 0.748 309 L CB -0.536 41.551 42.059 0.046 0.000 0.891 309 L HN 0.281 nan 8.230 nan 0.000 0.431 310 S N -0.405 115.356 115.700 0.101 0.000 2.356 310 S HA -0.236 4.236 4.470 0.004 0.000 0.223 310 S C 1.960 176.644 174.600 0.140 0.000 1.032 310 S CA 1.414 59.676 58.200 0.104 0.000 1.005 310 S CB -0.355 62.891 63.200 0.077 0.000 0.867 310 S HN 0.404 nan 8.310 nan 0.000 0.449 311 F N 1.886 121.848 119.950 0.020 0.000 2.134 311 F HA -0.024 4.505 4.527 0.003 0.000 0.299 311 F C 1.795 177.684 175.800 0.147 0.000 1.097 311 F CA 1.527 59.576 58.000 0.080 0.000 1.264 311 F CB -0.269 38.771 39.000 0.066 0.000 1.001 311 F HN 0.184 nan 8.300 nan 0.000 0.479 312 L N -0.133 121.243 121.223 0.254 0.000 2.141 312 L HA -0.195 4.147 4.340 0.004 0.000 0.209 312 L C 2.559 179.550 176.870 0.201 0.000 1.094 312 L CA 1.404 56.340 54.840 0.159 0.000 0.763 312 L CB -0.831 41.274 42.059 0.077 0.000 0.908 312 L HN 0.282 nan 8.230 nan 0.000 0.437 313 Q N 0.610 120.527 119.800 0.196 0.000 2.079 313 Q HA -0.251 4.091 4.340 0.004 0.000 0.200 313 Q C 2.295 178.301 176.000 0.010 0.000 0.974 313 Q CA 1.596 57.491 55.803 0.153 0.000 0.840 313 Q CB 0.095 28.910 28.738 0.129 0.000 0.898 313 Q HN 0.336 nan 8.270 nan 0.000 0.430 314 K N -0.740 119.594 120.400 -0.110 0.000 2.057 314 K HA -0.182 4.140 4.320 0.004 0.000 0.207 314 K C 1.565 177.934 176.600 -0.385 0.000 1.049 314 K CA 1.482 57.594 56.287 -0.291 0.000 0.931 314 K CB -0.025 32.197 32.500 -0.463 0.000 0.714 314 K HN 0.398 nan 8.250 nan 0.000 0.440 315 H N -0.663 118.292 119.070 -0.193 0.000 2.562 315 H HA 0.116 4.674 4.556 0.004 0.000 0.267 315 H C 1.607 176.898 175.328 -0.062 0.000 0.959 315 H CA 0.764 56.703 56.048 -0.182 0.000 1.204 315 H CB 0.610 30.154 29.762 -0.363 0.000 1.430 315 H HN 0.224 nan 8.280 nan 0.000 0.545 316 L N -1.285 120.004 121.223 0.109 0.000 2.713 316 L HA 0.050 4.392 4.340 0.004 0.000 0.223 316 L C 1.755 178.701 176.870 0.128 0.000 1.040 316 L CA 0.089 55.027 54.840 0.164 0.000 0.894 316 L CB 0.258 42.496 42.059 0.298 0.000 1.361 316 L HN -0.000 nan 8.230 nan 0.000 0.490 317 L N 0.428 121.716 121.223 0.108 0.000 2.062 317 L HA 0.171 4.513 4.340 0.004 0.000 0.202 317 L C 1.223 178.094 176.870 0.002 0.000 1.079 317 L CA 1.324 56.164 54.840 -0.001 0.000 0.755 317 L CB -0.119 41.923 42.059 -0.028 0.000 0.913 317 L HN -0.033 nan 8.230 nan 0.000 0.445 318 L N 0.000 121.224 121.223 0.002 0.000 2.949 318 L HA 0.000 4.342 4.340 0.004 0.000 0.249 318 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 318 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502