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 2yxj_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSWSQFSDXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XSEAVKQALR EAGDEFELRY DATA SEQUENCE RRAFSDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNWGRIV AFFSFGGALC DATA SEQUENCE VESVDKEMQV LVSRIAAWMA TYLNDHLEPW IQENGGWDTF VELYG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.632 174.600 0.053 0.000 1.055 2 S CA 0.000 58.229 58.200 0.048 0.000 1.107 2 S CB 0.000 63.222 63.200 0.037 0.000 0.593 3 Q N 1.365 121.193 119.800 0.047 0.000 2.320 3 Q HA 0.416 4.755 4.340 -0.000 0.000 0.201 3 Q C 1.044 177.071 176.000 0.044 0.000 0.910 3 Q CA 0.264 56.094 55.803 0.046 0.000 0.946 3 Q CB 0.221 28.982 28.738 0.037 0.000 1.062 3 Q HN 0.344 nan 8.270 nan 0.000 0.503 4 S N 1.736 117.466 115.700 0.049 0.000 2.362 4 S HA -0.042 4.428 4.470 -0.000 0.000 0.221 4 S C 1.640 176.264 174.600 0.039 0.000 1.032 4 S CA 0.591 58.814 58.200 0.037 0.000 0.973 4 S CB 0.052 63.283 63.200 0.051 0.000 0.849 4 S HN 0.413 nan 8.310 nan 0.000 0.465 5 N N 1.319 120.073 118.700 0.089 0.000 2.120 5 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 5 N C 1.790 177.376 175.510 0.127 0.000 1.024 5 N CA 0.800 53.930 53.050 0.135 0.000 0.852 5 N CB -0.296 38.301 38.487 0.183 0.000 1.003 5 N HN 0.311 nan 8.380 nan 0.000 0.424 6 R N 1.350 121.909 120.500 0.098 0.000 2.092 6 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 6 R C 1.643 177.971 176.300 0.047 0.000 1.119 6 R CA 1.019 57.170 56.100 0.086 0.000 0.970 6 R CB 0.049 30.395 30.300 0.077 0.000 0.864 6 R HN 0.342 nan 8.270 nan 0.000 0.440 7 E N 0.348 120.562 120.200 0.022 0.000 2.110 7 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 7 E C 2.065 178.645 176.600 -0.034 0.000 0.988 7 E CA 0.901 57.289 56.400 -0.020 0.000 0.804 7 E CB -0.003 29.683 29.700 -0.024 0.000 0.745 7 E HN 0.332 nan 8.360 nan 0.000 0.458 8 L N 0.375 121.593 121.223 -0.008 0.000 2.046 8 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 8 L C 2.418 179.391 176.870 0.172 0.000 1.077 8 L CA 0.829 55.664 54.840 -0.008 0.000 0.747 8 L CB -0.214 41.807 42.059 -0.064 0.000 0.896 8 L HN 0.088 nan 8.230 nan 0.000 0.432 9 V N -0.769 119.283 119.914 0.230 0.000 2.261 9 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 9 V C 2.424 178.559 176.094 0.069 0.000 1.047 9 V CA 1.634 64.084 62.300 0.250 0.000 1.015 9 V CB -0.276 31.641 31.823 0.156 0.000 0.642 9 V HN 0.196 nan 8.190 nan 0.000 0.446 10 V N 0.564 120.398 119.914 -0.132 0.000 2.287 10 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 10 V C 2.283 178.103 176.094 -0.455 0.000 1.053 10 V CA 2.644 64.615 62.300 -0.548 0.000 1.027 10 V CB -0.761 30.750 31.823 -0.519 0.000 0.646 10 V HN 0.747 nan 8.190 nan 0.000 0.447 11 D N -0.888 119.395 120.400 -0.193 0.000 2.104 11 D HA -0.254 4.386 4.640 -0.000 0.000 0.194 11 D C 1.988 178.292 176.300 0.006 0.000 0.994 11 D CA 1.594 55.526 54.000 -0.113 0.000 0.830 11 D CB -0.194 40.559 40.800 -0.078 0.000 0.959 11 D HN 0.368 nan 8.370 nan 0.000 0.452 12 F N 0.570 120.507 119.950 -0.021 0.000 2.102 12 F HA -0.039 4.488 4.527 0.000 0.000 0.298 12 F C 1.943 177.839 175.800 0.160 0.000 1.105 12 F CA 1.201 59.264 58.000 0.105 0.000 1.239 12 F CB -0.142 38.967 39.000 0.182 0.000 0.991 12 F HN 0.003 nan 8.300 nan 0.000 0.474 13 L N -0.775 120.613 121.223 0.276 0.000 2.046 13 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 13 L C 2.469 179.440 176.870 0.168 0.000 1.077 13 L CA 1.434 56.407 54.840 0.222 0.000 0.747 13 L CB -1.012 41.192 42.059 0.242 0.000 0.896 13 L HN 0.079 nan 8.230 nan 0.000 0.432 14 S N -0.992 114.722 115.700 0.023 0.000 2.368 14 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 14 S C 1.866 176.549 174.600 0.138 0.000 1.030 14 S CA 1.183 59.455 58.200 0.119 0.000 0.999 14 S CB -0.456 62.707 63.200 -0.062 0.000 0.844 14 S HN 0.384 nan 8.310 nan 0.000 0.459 15 Y N 2.517 122.773 120.300 -0.074 0.000 2.145 15 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 15 Y C 2.112 177.953 175.900 -0.097 0.000 1.145 15 Y CA 1.604 59.635 58.100 -0.115 0.000 1.148 15 Y CB -0.435 37.885 38.460 -0.232 0.000 0.981 15 Y HN -0.021 nan 8.280 nan 0.000 0.507 16 K N 0.222 120.491 120.400 -0.218 0.000 2.057 16 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 16 K C 2.205 178.772 176.600 -0.055 0.000 1.050 16 K CA 1.482 57.629 56.287 -0.233 0.000 0.935 16 K CB -0.710 31.734 32.500 -0.094 0.000 0.715 16 K HN 0.370 nan 8.250 nan 0.000 0.439 17 L N -0.076 121.208 121.223 0.102 0.000 2.017 17 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 17 L C 2.392 179.356 176.870 0.157 0.000 1.073 17 L CA 1.401 56.385 54.840 0.240 0.000 0.745 17 L CB -0.645 41.656 42.059 0.402 0.000 0.894 17 L HN 0.183 nan 8.230 nan 0.000 0.432 18 S N -0.554 115.203 115.700 0.095 0.000 2.372 18 S HA -0.316 4.154 4.470 -0.000 0.000 0.227 18 S C 1.965 176.521 174.600 -0.074 0.000 1.044 18 S CA 1.766 59.983 58.200 0.029 0.000 1.050 18 S CB -0.192 63.028 63.200 0.034 0.000 0.901 18 S HN 0.448 nan 8.310 nan 0.000 0.447 19 Q N -0.299 119.391 119.800 -0.183 0.000 2.297 19 Q HA -0.043 4.297 4.340 -0.000 0.000 0.208 19 Q C 1.294 177.197 176.000 -0.163 0.000 0.981 19 Q CA 0.931 56.603 55.803 -0.218 0.000 0.876 19 Q CB 0.023 28.559 28.738 -0.337 0.000 0.921 19 Q HN 0.360 nan 8.270 nan 0.000 0.446 20 K N -0.991 119.317 120.400 -0.152 0.000 2.397 20 K HA 0.165 4.485 4.320 -0.000 0.000 0.202 20 K C 0.679 177.013 176.600 -0.445 0.000 1.022 20 K CA 0.610 56.748 56.287 -0.248 0.000 1.141 20 K CB 1.222 33.611 32.500 -0.185 0.000 0.857 20 K HN 0.289 nan 8.250 nan 0.000 0.514 21 G N 1.360 109.999 108.800 -0.269 0.000 2.136 21 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.242 21 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.242 21 G C -0.442 174.366 174.900 -0.153 0.000 0.989 21 G CA 0.073 45.036 45.100 -0.228 0.000 0.682 21 G HN 0.208 nan 8.290 nan 0.000 0.522 22 Y N 0.228 120.586 120.300 0.096 0.000 2.487 22 Y HA 0.763 5.313 4.550 0.000 0.000 0.337 22 Y C 0.529 176.530 175.900 0.167 0.000 1.076 22 Y CA -1.489 56.719 58.100 0.181 0.000 1.115 22 Y CB 2.140 40.784 38.460 0.306 0.000 1.235 22 Y HN 0.127 nan 8.280 nan 0.000 0.468 23 S N 3.151 119.014 115.700 0.271 0.000 2.456 23 S HA 0.117 4.587 4.470 -0.000 0.000 0.316 23 S C 0.649 175.266 174.600 0.028 0.000 1.089 23 S CA -0.806 57.460 58.200 0.110 0.000 1.101 23 S CB 0.297 63.485 63.200 -0.021 0.000 0.995 23 S HN 0.896 nan 8.310 nan 0.000 0.468 24 W N 4.780 126.114 121.300 0.056 0.000 2.305 24 W HA -0.229 4.430 4.660 -0.001 0.000 0.308 24 W C 1.708 178.191 176.519 -0.060 0.000 1.226 24 W CA 2.240 59.642 57.345 0.095 0.000 1.253 24 W CB -0.741 28.777 29.460 0.097 0.000 1.146 24 W HN 0.863 nan 8.180 nan 0.000 0.507 25 S N 0.115 115.764 115.700 -0.085 0.000 2.453 25 S HA -0.209 4.261 4.470 -0.000 0.000 0.231 25 S C 1.672 176.044 174.600 -0.381 0.000 1.005 25 S CA 1.150 59.236 58.200 -0.189 0.000 0.949 25 S CB -0.632 62.556 63.200 -0.020 0.000 0.774 25 S HN 0.479 nan 8.310 nan 0.000 0.510 26 Q N -0.323 119.104 119.800 -0.621 0.000 2.226 26 Q HA -0.028 4.312 4.340 -0.000 0.000 0.204 26 Q C 0.579 176.115 176.000 -0.773 0.000 0.975 26 Q CA 1.398 56.714 55.803 -0.812 0.000 0.866 26 Q CB -0.139 27.824 28.738 -1.291 0.000 0.915 26 Q HN 0.801 nan 8.270 nan 0.000 0.440 27 F N -2.080 117.674 119.950 -0.326 0.000 2.728 27 F HA 0.345 4.872 4.527 -0.000 0.000 0.314 27 F C 0.449 175.950 175.800 -0.499 0.000 1.094 27 F CA -0.328 57.439 58.000 -0.389 0.000 1.217 27 F CB 0.818 39.567 39.000 -0.419 0.000 1.056 27 F HN -0.305 nan 8.300 nan 0.000 0.577 28 S N -0.812 114.593 115.700 -0.491 0.000 2.651 28 S HA 0.485 4.954 4.470 -0.000 0.000 0.279 28 S C -1.158 173.301 174.600 -0.236 0.000 1.148 28 S CA -0.895 57.039 58.200 -0.443 0.000 0.837 28 S CB 1.854 64.580 63.200 -0.789 0.000 1.138 28 S HN 0.050 nan 8.310 nan 0.000 0.478 84 E N 1.982 122.167 120.200 -0.026 0.000 2.153 84 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 84 E C 2.125 178.706 176.600 -0.030 0.000 0.988 84 E CA 1.454 57.832 56.400 -0.036 0.000 0.811 84 E CB -0.437 29.245 29.700 -0.031 0.000 0.746 84 E HN 0.652 nan 8.360 nan 0.000 0.466 85 A N 0.903 123.716 122.820 -0.011 0.000 1.883 85 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 85 A C 2.613 180.215 177.584 0.029 0.000 1.186 85 A CA 1.698 53.738 52.037 0.005 0.000 0.624 85 A CB -0.689 18.321 19.000 0.016 0.000 0.822 85 A HN 0.159 nan 8.150 nan 0.000 0.444 86 V N -0.045 119.889 119.914 0.033 0.000 2.307 86 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 86 V C 2.448 178.522 176.094 -0.033 0.000 1.045 86 V CA 2.310 64.644 62.300 0.058 0.000 1.024 86 V CB -0.692 31.129 31.823 -0.005 0.000 0.651 86 V HN 0.542 nan 8.190 nan 0.000 0.449 87 K N -0.535 119.808 120.400 -0.096 0.000 2.009 87 K HA -0.216 4.103 4.320 -0.000 0.000 0.210 87 K C 2.378 178.926 176.600 -0.086 0.000 1.049 87 K CA 1.510 57.724 56.287 -0.122 0.000 0.929 87 K CB -0.293 32.138 32.500 -0.115 0.000 0.714 87 K HN 0.377 nan 8.250 nan 0.000 0.440 88 Q N 0.220 119.977 119.800 -0.071 0.000 2.029 88 Q HA -0.215 4.125 4.340 -0.000 0.000 0.209 88 Q C 2.259 178.255 176.000 -0.007 0.000 0.999 88 Q CA 2.102 57.861 55.803 -0.073 0.000 0.857 88 Q CB -0.352 28.355 28.738 -0.052 0.000 0.926 88 Q HN 0.379 nan 8.270 nan 0.000 0.415 89 A N 0.444 123.305 122.820 0.067 0.000 1.972 89 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 89 A C 2.039 179.819 177.584 0.325 0.000 1.169 89 A CA 1.256 53.377 52.037 0.140 0.000 0.635 89 A CB -0.513 18.543 19.000 0.094 0.000 0.810 89 A HN 0.350 nan 8.150 nan 0.000 0.446 90 L N -0.370 121.047 121.223 0.323 0.000 2.072 90 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 90 L C 2.431 179.490 176.870 0.315 0.000 1.079 90 L CA 1.659 56.651 54.840 0.255 0.000 0.752 90 L CB -0.514 41.442 42.059 -0.172 0.000 0.906 90 L HN 0.324 nan 8.230 nan 0.000 0.436 91 R N -0.299 120.303 120.500 0.169 0.000 2.096 91 R HA -0.199 4.141 4.340 -0.000 0.000 0.240 91 R C 2.147 178.543 176.300 0.160 0.000 1.139 91 R CA 2.052 58.171 56.100 0.033 0.000 0.952 91 R CB -0.437 29.543 30.300 -0.532 0.000 0.854 91 R HN 0.520 nan 8.270 nan 0.000 0.436 92 E N 0.191 120.460 120.200 0.115 0.000 2.072 92 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 92 E C 2.046 178.779 176.600 0.220 0.000 0.982 92 E CA 0.985 57.469 56.400 0.141 0.000 0.803 92 E CB -0.071 29.677 29.700 0.081 0.000 0.755 92 E HN 0.362 nan 8.360 nan 0.000 0.453 93 A N 1.149 124.134 122.820 0.275 0.000 1.933 93 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 93 A C 2.375 180.194 177.584 0.392 0.000 1.175 93 A CA 1.633 53.862 52.037 0.320 0.000 0.628 93 A CB -1.040 18.213 19.000 0.421 0.000 0.814 93 A HN 0.356 nan 8.150 nan 0.000 0.444 94 G N -0.144 108.938 108.800 0.469 0.000 2.421 94 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 94 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 94 G C 1.149 176.349 174.900 0.499 0.000 1.171 94 G CA 1.153 46.616 45.100 0.606 0.000 0.775 94 G HN 0.438 nan 8.290 nan 0.000 0.543 95 D N 0.539 121.162 120.400 0.371 0.000 2.123 95 D HA -0.076 4.564 4.640 -0.000 0.000 0.196 95 D C 2.397 178.827 176.300 0.217 0.000 0.992 95 D CA 0.922 55.074 54.000 0.253 0.000 0.833 95 D CB -0.153 40.779 40.800 0.220 0.000 0.954 95 D HN 0.459 nan 8.370 nan 0.000 0.455 96 E N -0.468 119.879 120.200 0.245 0.000 2.028 96 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 96 E C 2.020 178.762 176.600 0.237 0.000 0.984 96 E CA 0.270 56.790 56.400 0.201 0.000 0.800 96 E CB -0.232 29.588 29.700 0.200 0.000 0.758 96 E HN 0.252 nan 8.360 nan 0.000 0.448 97 F N 2.331 122.420 119.950 0.232 0.000 2.091 97 F HA -0.244 4.283 4.527 0.000 0.000 0.299 97 F C 2.011 178.007 175.800 0.326 0.000 1.103 97 F CA 1.775 59.965 58.000 0.316 0.000 1.228 97 F CB 0.058 39.239 39.000 0.301 0.000 0.984 97 F HN -0.049 nan 8.300 nan 0.000 0.477 98 E N 0.024 120.373 120.200 0.247 0.000 2.150 98 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 98 E C 2.008 178.571 176.600 -0.061 0.000 0.985 98 E CA 1.202 57.672 56.400 0.116 0.000 0.814 98 E CB -0.300 29.525 29.700 0.209 0.000 0.752 98 E HN 0.430 nan 8.360 nan 0.000 0.466 99 L N 1.063 122.264 121.223 -0.038 0.000 2.072 99 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 99 L C 2.000 178.781 176.870 -0.148 0.000 1.079 99 L CA 1.653 56.442 54.840 -0.086 0.000 0.752 99 L CB -0.045 41.987 42.059 -0.044 0.000 0.906 99 L HN -0.116 nan 8.230 nan 0.000 0.436 100 R N -1.787 118.599 120.500 -0.189 0.000 2.090 100 R HA -0.087 4.253 4.340 -0.000 0.000 0.228 100 R C 0.688 176.608 176.300 -0.633 0.000 1.110 100 R CA 1.324 57.194 56.100 -0.385 0.000 0.973 100 R CB -0.257 29.799 30.300 -0.407 0.000 0.869 100 R HN 0.335 nan 8.270 nan 0.000 0.440 101 Y N 1.245 121.351 120.300 -0.323 0.000 2.801 101 Y HA 0.191 4.741 4.550 0.000 0.000 0.318 101 Y C 1.393 177.190 175.900 -0.172 0.000 1.073 101 Y CA -0.662 57.237 58.100 -0.335 0.000 1.360 101 Y CB -0.099 37.927 38.460 -0.722 0.000 1.220 101 Y HN 0.030 nan 8.280 nan 0.000 0.536 102 R N -0.491 119.969 120.500 -0.067 0.000 2.120 102 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 102 R C 1.964 178.295 176.300 0.053 0.000 1.123 102 R CA 0.993 57.073 56.100 -0.034 0.000 0.975 102 R CB -0.101 30.135 30.300 -0.107 0.000 0.866 102 R HN 0.177 nan 8.270 nan 0.000 0.446 103 R N 1.120 121.642 120.500 0.036 0.000 2.057 103 R HA 0.015 4.354 4.340 -0.000 0.000 0.229 103 R C 2.334 178.697 176.300 0.104 0.000 1.136 103 R CA 1.666 57.799 56.100 0.055 0.000 0.952 103 R CB -0.606 29.709 30.300 0.024 0.000 0.848 103 R HN 0.363 nan 8.270 nan 0.000 0.430 104 A N 0.415 123.308 122.820 0.123 0.000 1.948 104 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 104 A C 2.149 179.823 177.584 0.150 0.000 1.177 104 A CA 1.503 53.611 52.037 0.118 0.000 0.636 104 A CB -0.866 18.212 19.000 0.129 0.000 0.815 104 A HN 0.479 nan 8.150 nan 0.000 0.449 105 F N 1.344 121.322 119.950 0.046 0.000 2.069 105 F HA -0.245 4.283 4.527 0.000 0.000 0.298 105 F C 2.873 178.705 175.800 0.055 0.000 1.113 105 F CA 2.254 60.298 58.000 0.073 0.000 1.214 105 F CB -0.077 38.962 39.000 0.064 0.000 0.978 105 F HN 0.349 nan 8.300 nan 0.000 0.474 106 S N -0.742 115.207 115.700 0.416 0.000 2.414 106 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 106 S C 1.728 176.403 174.600 0.125 0.000 1.022 106 S CA 1.123 59.487 58.200 0.274 0.000 0.958 106 S CB -0.601 62.702 63.200 0.172 0.000 0.797 106 S HN 0.385 nan 8.310 nan 0.000 0.493 107 D N 1.564 122.018 120.400 0.090 0.000 2.104 107 D HA -0.073 4.567 4.640 -0.000 0.000 0.194 107 D C 1.870 178.173 176.300 0.004 0.000 0.994 107 D CA 1.112 55.134 54.000 0.037 0.000 0.830 107 D CB -0.524 40.293 40.800 0.029 0.000 0.959 107 D HN 0.381 nan 8.370 nan 0.000 0.452 108 L N 0.827 122.048 121.223 -0.003 0.000 2.017 108 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 108 L C 2.480 179.320 176.870 -0.050 0.000 1.073 108 L CA 2.254 57.068 54.840 -0.044 0.000 0.745 108 L CB -1.190 40.829 42.059 -0.067 0.000 0.894 108 L HN 0.153 nan 8.230 nan 0.000 0.432 109 T N -3.516 111.015 114.554 -0.037 0.000 2.821 109 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 109 T C 1.993 176.657 174.700 -0.061 0.000 1.046 109 T CA 1.323 63.403 62.100 -0.034 0.000 1.139 109 T CB -1.000 67.893 68.868 0.042 0.000 0.871 109 T HN 0.519 nan 8.240 nan 0.000 0.454 110 S N 0.960 116.633 115.700 -0.045 0.000 2.453 110 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 110 S C 2.090 176.562 174.600 -0.214 0.000 1.005 110 S CA 0.520 58.670 58.200 -0.083 0.000 0.949 110 S CB -0.443 62.750 63.200 -0.012 0.000 0.774 110 S HN 0.625 nan 8.310 nan 0.000 0.510 111 Q N -0.417 119.270 119.800 -0.188 0.000 2.339 111 Q HA 0.333 4.672 4.340 -0.000 0.000 0.205 111 Q C -0.587 175.234 176.000 -0.298 0.000 0.925 111 Q CA 0.035 55.718 55.803 -0.200 0.000 0.898 111 Q CB 0.106 28.797 28.738 -0.078 0.000 1.013 111 Q HN 0.366 nan 8.270 nan 0.000 0.504 112 L N 1.426 122.499 121.223 -0.251 0.000 2.313 112 L HA 0.119 4.459 4.340 -0.000 0.000 0.282 112 L C -0.780 175.923 176.870 -0.278 0.000 1.092 112 L CA 0.496 55.239 54.840 -0.162 0.000 0.831 112 L CB 0.524 42.557 42.059 -0.044 0.000 1.159 112 L HN 0.122 nan 8.230 nan 0.000 0.442 113 H N 4.421 123.504 119.070 0.021 0.000 2.628 113 H HA 0.310 4.866 4.556 -0.000 0.000 0.250 113 H C -0.042 175.299 175.328 0.022 0.000 1.442 113 H CA -0.678 55.382 56.048 0.019 0.000 1.282 113 H CB 0.343 30.113 29.762 0.014 0.000 1.487 113 H HN 0.348 nan 8.280 nan 0.000 0.544 114 I N 3.463 124.081 120.570 0.080 0.000 2.587 114 I HA -0.018 4.152 4.170 -0.000 0.000 0.284 114 I C 0.826 176.982 176.117 0.065 0.000 1.134 114 I CA 0.701 62.039 61.300 0.062 0.000 1.410 114 I CB -0.082 37.935 38.000 0.030 0.000 1.392 114 I HN 0.599 nan 8.210 nan 0.000 0.545 115 T N 4.553 119.148 114.554 0.069 0.000 2.906 115 T HA 0.477 4.827 4.350 -0.000 0.000 0.295 115 T C -2.149 172.593 174.700 0.071 0.000 1.075 115 T CA -1.676 60.459 62.100 0.059 0.000 1.005 115 T CB 2.090 70.990 68.868 0.054 0.000 1.136 115 T HN 0.182 nan 8.240 nan 0.000 0.498 116 P HA 0.062 nan 4.420 nan 0.000 0.218 116 P C 1.655 179.021 177.300 0.109 0.000 1.148 116 P CA 1.144 64.293 63.100 0.082 0.000 0.822 116 P CB -0.258 31.472 31.700 0.050 0.000 0.784 117 G N -1.226 107.622 108.800 0.081 0.000 2.623 117 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.214 117 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.214 117 G C 1.187 176.133 174.900 0.077 0.000 1.138 117 G CA 1.189 46.335 45.100 0.077 0.000 0.794 117 G HN 0.395 nan 8.290 nan 0.000 0.535 118 T N -3.064 111.536 114.554 0.077 0.000 3.044 118 T HA 0.556 4.906 4.350 -0.000 0.000 0.260 118 T C 2.269 177.011 174.700 0.070 0.000 1.019 118 T CA 1.011 63.147 62.100 0.061 0.000 0.921 118 T CB 0.651 69.549 68.868 0.051 0.000 1.053 118 T HN 0.171 nan 8.240 nan 0.000 0.533 119 A N 1.481 124.378 122.820 0.128 0.000 1.873 119 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 119 A C 2.017 179.656 177.584 0.092 0.000 1.193 119 A CA 1.809 53.962 52.037 0.193 0.000 0.629 119 A CB -1.335 17.875 19.000 0.349 0.000 0.826 119 A HN 0.605 nan 8.150 nan 0.000 0.447 120 Y N 0.366 120.522 120.300 -0.239 0.000 2.181 120 Y HA -0.219 4.332 4.550 0.001 0.000 0.288 120 Y C 2.581 178.320 175.900 -0.268 0.000 1.146 120 Y CA 2.186 59.839 58.100 -0.745 0.000 1.164 120 Y CB -0.577 37.265 38.460 -1.029 0.000 0.982 120 Y HN 0.540 nan 8.280 nan 0.000 0.515 121 Q N -0.543 119.057 119.800 -0.334 0.000 2.084 121 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 121 Q C 2.268 178.127 176.000 -0.235 0.000 0.978 121 Q CA 2.214 57.844 55.803 -0.289 0.000 0.844 121 Q CB -0.239 28.440 28.738 -0.098 0.000 0.898 121 Q HN 0.466 nan 8.270 nan 0.000 0.426 122 S N 0.152 115.788 115.700 -0.108 0.000 2.355 122 S HA -0.131 4.339 4.470 -0.000 0.000 0.222 122 S C 1.376 175.984 174.600 0.013 0.000 1.031 122 S CA 1.119 59.303 58.200 -0.026 0.000 0.993 122 S CB -0.534 62.702 63.200 0.060 0.000 0.859 122 S HN 0.498 nan 8.310 nan 0.000 0.453 123 F N 2.771 122.668 119.950 -0.088 0.000 2.015 123 F HA -0.224 4.303 4.527 -0.000 0.000 0.297 123 F C 2.644 178.334 175.800 -0.182 0.000 1.141 123 F CA 2.220 60.225 58.000 0.009 0.000 1.192 123 F CB -0.372 38.605 39.000 -0.037 0.000 0.957 123 F HN 0.133 nan 8.300 nan 0.000 0.491 124 E N 0.384 120.407 120.200 -0.295 0.000 2.153 124 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 124 E C 2.154 178.560 176.600 -0.323 0.000 0.988 124 E CA 1.440 57.631 56.400 -0.349 0.000 0.811 124 E CB -0.527 28.862 29.700 -0.518 0.000 0.746 124 E HN 0.707 nan 8.360 nan 0.000 0.466 125 Q N 0.298 119.922 119.800 -0.294 0.000 2.119 125 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 125 Q C 2.156 177.976 176.000 -0.299 0.000 0.972 125 Q CA 1.461 57.120 55.803 -0.240 0.000 0.847 125 Q CB 0.218 28.846 28.738 -0.184 0.000 0.903 125 Q HN 0.202 nan 8.270 nan 0.000 0.433 126 V N -0.005 119.665 119.914 -0.407 0.000 2.379 126 V HA -0.163 3.956 4.120 -0.000 0.000 0.243 126 V C 2.382 178.077 176.094 -0.665 0.000 1.035 126 V CA 1.043 62.985 62.300 -0.597 0.000 1.035 126 V CB -0.071 31.183 31.823 -0.948 0.000 0.673 126 V HN 0.186 nan 8.190 nan 0.000 0.457 127 V N 0.960 120.461 119.914 -0.688 0.000 2.332 127 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 127 V C 2.334 178.230 176.094 -0.330 0.000 1.055 127 V CA 2.561 64.514 62.300 -0.578 0.000 1.038 127 V CB -1.032 30.345 31.823 -0.744 0.000 0.651 127 V HN 0.716 nan 8.190 nan 0.000 0.450 128 N N 0.384 118.924 118.700 -0.266 0.000 2.036 128 N HA -0.263 4.477 4.740 -0.000 0.000 0.195 128 N C 1.903 177.320 175.510 -0.155 0.000 1.037 128 N CA 2.209 55.176 53.050 -0.138 0.000 0.855 128 N CB -0.248 38.162 38.487 -0.129 0.000 1.033 128 N HN 0.569 nan 8.380 nan 0.000 0.423 129 E N -0.801 119.261 120.200 -0.230 0.000 2.085 129 E HA -0.205 4.144 4.350 -0.000 0.000 0.194 129 E C 1.852 178.277 176.600 -0.292 0.000 0.994 129 E CA 1.050 57.309 56.400 -0.233 0.000 0.801 129 E CB -0.212 29.332 29.700 -0.260 0.000 0.743 129 E HN 0.362 nan 8.360 nan 0.000 0.453 130 L N -0.275 120.683 121.223 -0.442 0.000 2.131 130 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 130 L C 1.118 177.562 176.870 -0.711 0.000 1.092 130 L CA 1.699 56.145 54.840 -0.657 0.000 0.759 130 L CB -0.129 41.359 42.059 -0.952 0.000 0.903 130 L HN 0.107 nan 8.230 nan 0.000 0.435 131 F N -1.515 118.316 119.950 -0.199 0.000 2.668 131 F HA 0.316 4.843 4.527 0.001 0.000 0.301 131 F C 2.043 177.764 175.800 -0.132 0.000 1.106 131 F CA -0.240 57.658 58.000 -0.168 0.000 1.289 131 F CB -0.488 38.430 39.000 -0.136 0.000 1.006 131 F HN -0.049 nan 8.300 nan 0.000 0.535 132 R N 1.405 121.892 120.500 -0.022 0.000 2.112 132 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 132 R C 0.203 176.493 176.300 -0.017 0.000 1.137 132 R CA 2.399 58.479 56.100 -0.033 0.000 0.944 132 R CB -0.347 29.907 30.300 -0.077 0.000 0.857 132 R HN 0.363 nan 8.270 nan 0.000 0.435 133 D N -1.352 119.032 120.400 -0.027 0.000 2.892 133 D HA 0.343 4.982 4.640 -0.000 0.000 0.291 133 D C -0.102 176.193 176.300 -0.009 0.000 1.341 133 D CA 0.181 54.171 54.000 -0.017 0.000 0.844 133 D CB 0.880 41.666 40.800 -0.023 0.000 1.093 133 D HN 0.483 nan 8.370 nan 0.000 0.480 134 G N -1.030 107.773 108.800 0.005 0.000 2.497 134 G HA2 0.083 4.043 3.960 -0.000 0.000 0.686 134 G HA3 0.083 4.043 3.960 -0.000 0.000 0.686 134 G C -1.062 173.819 174.900 -0.031 0.000 1.288 134 G CA -0.679 44.412 45.100 -0.014 0.000 0.899 134 G HN 0.388 nan 8.290 nan 0.000 0.608 135 V N 1.766 121.546 119.914 -0.223 0.000 2.481 135 V HA 0.738 4.858 4.120 -0.000 0.000 0.286 135 V C 0.384 176.076 176.094 -0.670 0.000 1.042 135 V CA 0.073 62.032 62.300 -0.568 0.000 0.928 135 V CB 1.281 32.319 31.823 -1.307 0.000 0.986 135 V HN 1.337 nan 8.190 nan 0.000 0.462 136 N N 1.601 119.969 118.700 -0.555 0.000 2.902 136 N HA 0.359 5.099 4.740 -0.000 0.000 0.268 136 N C -0.087 175.203 175.510 -0.367 0.000 1.450 136 N CA -1.025 51.801 53.050 -0.375 0.000 0.819 136 N CB 0.742 39.233 38.487 0.006 0.000 1.540 136 N HN 0.408 nan 8.380 nan 0.000 0.545 137 W N -0.727 120.605 121.300 0.052 0.000 2.388 137 W HA 0.155 4.815 4.660 0.000 0.000 0.294 137 W C 2.221 178.730 176.519 -0.016 0.000 1.212 137 W CA 0.968 58.366 57.345 0.087 0.000 1.271 137 W CB -0.257 29.454 29.460 0.418 0.000 1.126 137 W HN 0.806 nan 8.180 nan 0.000 0.535 138 G N 0.373 109.272 108.800 0.166 0.000 2.422 138 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 138 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 138 G C 1.484 176.323 174.900 -0.102 0.000 1.146 138 G CA 0.753 45.868 45.100 0.026 0.000 0.769 138 G HN 0.184 nan 8.290 nan 0.000 0.547 139 R N -0.231 120.204 120.500 -0.108 0.000 2.092 139 R HA 0.125 4.465 4.340 -0.000 0.000 0.231 139 R C 2.556 178.828 176.300 -0.047 0.000 1.119 139 R CA 0.794 56.761 56.100 -0.222 0.000 0.970 139 R CB -0.287 29.861 30.300 -0.254 0.000 0.864 139 R HN 0.381 nan 8.270 nan 0.000 0.440 140 I N 0.162 120.812 120.570 0.134 0.000 2.226 140 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 140 I C 2.157 178.515 176.117 0.401 0.000 1.100 140 I CA 1.181 62.673 61.300 0.320 0.000 1.374 140 I CB -0.341 37.782 38.000 0.204 0.000 1.057 140 I HN -0.008 nan 8.210 nan 0.000 0.413 141 V N 1.343 121.361 119.914 0.175 0.000 2.287 141 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 141 V C 2.834 178.840 176.094 -0.145 0.000 1.053 141 V CA 2.048 64.385 62.300 0.062 0.000 1.027 141 V CB -1.148 30.695 31.823 0.034 0.000 0.646 141 V HN 0.508 nan 8.190 nan 0.000 0.447 142 A N -0.078 122.417 122.820 -0.541 0.000 1.927 142 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 142 A C 2.130 179.594 177.584 -0.200 0.000 1.185 142 A CA 2.448 53.998 52.037 -0.813 0.000 0.639 142 A CB -0.836 17.674 19.000 -0.816 0.000 0.820 142 A HN 0.627 nan 8.150 nan 0.000 0.451 143 F N -0.560 119.283 119.950 -0.177 0.000 2.102 143 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 143 F C 1.877 177.661 175.800 -0.028 0.000 1.105 143 F CA 1.758 59.716 58.000 -0.069 0.000 1.239 143 F CB -0.438 38.603 39.000 0.068 0.000 0.991 143 F HN 0.188 nan 8.300 nan 0.000 0.474 144 F N 0.636 120.427 119.950 -0.265 0.000 2.075 144 F HA -0.183 4.344 4.527 0.000 0.000 0.297 144 F C 2.786 178.433 175.800 -0.255 0.000 1.113 144 F CA 1.902 59.556 58.000 -0.576 0.000 1.218 144 F CB -1.146 37.181 39.000 -1.120 0.000 0.984 144 F HN -0.097 nan 8.300 nan 0.000 0.472 145 S N -0.146 115.663 115.700 0.181 0.000 2.383 145 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 145 S C 1.827 176.603 174.600 0.292 0.000 1.030 145 S CA 1.288 59.772 58.200 0.473 0.000 1.002 145 S CB -0.679 62.872 63.200 0.585 0.000 0.829 145 S HN 0.404 nan 8.310 nan 0.000 0.467 146 F N 2.510 122.440 119.950 -0.033 0.000 2.146 146 F HA 0.062 4.589 4.527 -0.001 0.000 0.298 146 F C 2.237 177.963 175.800 -0.124 0.000 1.096 146 F CA 1.269 59.174 58.000 -0.157 0.000 1.275 146 F CB -1.122 37.727 39.000 -0.251 0.000 1.008 146 F HN 0.178 nan 8.300 nan 0.000 0.480 147 G N -0.127 108.411 108.800 -0.436 0.000 2.442 147 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 147 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 147 G C 1.927 176.756 174.900 -0.120 0.000 1.141 147 G CA 0.755 45.637 45.100 -0.363 0.000 0.763 147 G HN 0.655 nan 8.290 nan 0.000 0.554 148 G N 1.074 109.933 108.800 0.098 0.000 2.421 148 G HA2 0.048 4.008 3.960 -0.000 0.000 0.216 148 G HA3 0.048 4.008 3.960 -0.000 0.000 0.216 148 G C 2.076 177.046 174.900 0.116 0.000 1.171 148 G CA 1.536 46.762 45.100 0.211 0.000 0.775 148 G HN 0.643 nan 8.290 nan 0.000 0.543 149 A N 0.283 123.131 122.820 0.047 0.000 1.902 149 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 149 A C 2.368 179.884 177.584 -0.113 0.000 1.181 149 A CA 1.648 53.661 52.037 -0.040 0.000 0.623 149 A CB -0.477 18.231 19.000 -0.487 0.000 0.818 149 A HN 0.353 nan 8.150 nan 0.000 0.443 150 L N -0.336 120.729 121.223 -0.265 0.000 2.017 150 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 150 L C 2.619 179.408 176.870 -0.134 0.000 1.073 150 L CA 1.945 56.632 54.840 -0.255 0.000 0.745 150 L CB -0.834 40.959 42.059 -0.443 0.000 0.894 150 L HN 0.519 nan 8.230 nan 0.000 0.432 151 C N -2.222 117.015 119.300 -0.106 0.000 2.453 151 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 151 C C 2.732 177.658 174.990 -0.108 0.000 1.262 151 C CA 0.792 59.749 59.018 -0.102 0.000 1.718 151 C CB -0.778 26.949 27.740 -0.023 0.000 2.031 151 C HN 0.424 nan 8.230 nan 0.000 0.480 152 V N 1.017 120.935 119.914 0.006 0.000 2.332 152 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 152 V C 2.523 178.641 176.094 0.040 0.000 1.055 152 V CA 2.465 64.818 62.300 0.089 0.000 1.038 152 V CB -0.732 31.208 31.823 0.195 0.000 0.651 152 V HN 0.562 nan 8.190 nan 0.000 0.450 153 E N 0.493 120.702 120.200 0.015 0.000 2.077 153 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 153 E C 2.271 178.842 176.600 -0.049 0.000 0.989 153 E CA 1.823 58.226 56.400 0.005 0.000 0.800 153 E CB -0.358 29.338 29.700 -0.007 0.000 0.746 153 E HN 0.569 nan 8.360 nan 0.000 0.452 154 S N -0.583 115.055 115.700 -0.102 0.000 2.356 154 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 154 S C 2.029 176.498 174.600 -0.219 0.000 1.032 154 S CA 1.282 59.395 58.200 -0.144 0.000 1.005 154 S CB -0.374 62.721 63.200 -0.175 0.000 0.867 154 S HN 0.187 nan 8.310 nan 0.000 0.449 155 V N 2.426 122.127 119.914 -0.356 0.000 2.358 155 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 155 V C 2.096 178.010 176.094 -0.299 0.000 1.047 155 V CA 1.743 63.726 62.300 -0.529 0.000 1.035 155 V CB -0.791 30.406 31.823 -1.043 0.000 0.658 155 V HN 0.337 nan 8.190 nan 0.000 0.452 156 D N 0.249 120.576 120.400 -0.121 0.000 2.123 156 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 156 D C 1.911 178.214 176.300 0.005 0.000 0.992 156 D CA 1.138 55.162 54.000 0.041 0.000 0.833 156 D CB -0.181 40.674 40.800 0.092 0.000 0.954 156 D HN 0.319 nan 8.370 nan 0.000 0.455 157 K N 0.914 121.297 120.400 -0.029 0.000 2.437 157 K HA 0.035 4.355 4.320 -0.000 0.000 0.198 157 K C -0.004 176.575 176.600 -0.035 0.000 1.024 157 K CA 0.058 56.336 56.287 -0.016 0.000 1.148 157 K CB 0.592 33.090 32.500 -0.003 0.000 0.860 157 K HN 0.067 nan 8.250 nan 0.000 0.515 158 E N -0.528 119.632 120.200 -0.066 0.000 2.957 158 E HA -0.193 4.157 4.350 -0.000 0.000 0.287 158 E C -0.371 176.185 176.600 -0.074 0.000 0.976 158 E CA 0.687 57.050 56.400 -0.063 0.000 0.907 158 E CB -2.075 27.611 29.700 -0.024 0.000 1.456 158 E HN 0.356 nan 8.360 nan 0.000 0.421 159 M N 0.505 120.040 119.600 -0.108 0.000 3.157 159 M HA 0.162 4.642 4.480 -0.000 0.000 0.213 159 M C 1.353 177.546 176.300 -0.179 0.000 1.177 159 M CA -0.013 55.224 55.300 -0.105 0.000 1.109 159 M CB 0.622 33.178 32.600 -0.072 0.000 1.262 159 M HN -0.049 nan 8.290 nan 0.000 0.570 160 Q N 0.036 119.721 119.800 -0.193 0.000 2.224 160 Q HA -0.100 4.239 4.340 -0.000 0.000 0.203 160 Q C 2.032 177.892 176.000 -0.233 0.000 0.970 160 Q CA 1.006 56.630 55.803 -0.298 0.000 0.865 160 Q CB 0.199 28.867 28.738 -0.116 0.000 0.922 160 Q HN 0.602 nan 8.270 nan 0.000 0.445 161 V N 1.004 120.830 119.914 -0.145 0.000 2.867 161 V HA -0.184 3.936 4.120 -0.000 0.000 0.260 161 V C 1.669 177.656 176.094 -0.177 0.000 1.099 161 V CA 1.227 63.448 62.300 -0.131 0.000 1.122 161 V CB -0.205 31.567 31.823 -0.085 0.000 0.708 161 V HN 0.369 nan 8.190 nan 0.000 0.490 162 L N -1.265 119.845 121.223 -0.189 0.000 2.395 162 L HA -0.037 4.303 4.340 -0.000 0.000 0.218 162 L C 2.319 179.020 176.870 -0.281 0.000 1.130 162 L CA 0.441 55.154 54.840 -0.211 0.000 0.826 162 L CB -0.507 41.478 42.059 -0.123 0.000 0.941 162 L HN 0.222 nan 8.230 nan 0.000 0.451 163 V N 0.204 119.939 119.914 -0.299 0.000 2.237 163 V HA -0.290 3.829 4.120 -0.000 0.000 0.245 163 V C 2.641 178.594 176.094 -0.236 0.000 1.046 163 V CA 2.295 64.430 62.300 -0.276 0.000 1.007 163 V CB -0.717 30.883 31.823 -0.373 0.000 0.638 163 V HN 0.614 nan 8.190 nan 0.000 0.445 164 S N 0.040 115.576 115.700 -0.274 0.000 2.423 164 S HA -0.179 4.291 4.470 -0.000 0.000 0.231 164 S C 1.985 176.389 174.600 -0.328 0.000 1.014 164 S CA 1.175 59.235 58.200 -0.233 0.000 0.965 164 S CB -0.425 62.642 63.200 -0.222 0.000 0.785 164 S HN 0.560 nan 8.310 nan 0.000 0.495 165 R N 0.791 120.990 120.500 -0.501 0.000 2.062 165 R HA 0.198 4.538 4.340 -0.000 0.000 0.229 165 R C 2.304 177.766 176.300 -1.398 0.000 1.128 165 R CA 1.503 57.034 56.100 -0.948 0.000 0.960 165 R CB -0.575 29.168 30.300 -0.928 0.000 0.855 165 R HN 0.399 nan 8.270 nan 0.000 0.432 166 I N 0.906 120.928 120.570 -0.912 0.000 2.163 166 I HA -0.306 3.863 4.170 -0.000 0.000 0.243 166 I C 2.644 178.576 176.117 -0.308 0.000 1.085 166 I CA 1.419 62.410 61.300 -0.514 0.000 1.347 166 I CB -0.443 37.443 38.000 -0.190 0.000 1.044 166 I HN 0.209 nan 8.210 nan 0.000 0.408 167 A N 0.709 123.429 122.820 -0.167 0.000 1.892 167 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 167 A C 2.523 180.091 177.584 -0.027 0.000 1.188 167 A CA 2.313 54.359 52.037 0.015 0.000 0.631 167 A CB -1.034 18.109 19.000 0.239 0.000 0.822 167 A HN 0.464 nan 8.150 nan 0.000 0.447 168 A N -1.535 121.188 122.820 -0.161 0.000 1.930 168 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 168 A C 1.992 179.574 177.584 -0.004 0.000 1.175 168 A CA 1.351 53.322 52.037 -0.109 0.000 0.627 168 A CB -0.727 18.157 19.000 -0.193 0.000 0.815 168 A HN 0.765 nan 8.150 nan 0.000 0.443 169 W N -0.442 120.784 121.300 -0.124 0.000 2.388 169 W HA -0.033 4.626 4.660 -0.001 0.000 0.294 169 W C 2.292 178.848 176.519 0.061 0.000 1.212 169 W CA 0.779 58.021 57.345 -0.172 0.000 1.271 169 W CB -1.113 27.965 29.460 -0.636 0.000 1.126 169 W HN 0.316 nan 8.180 nan 0.000 0.535 170 M N 0.319 120.079 119.600 0.267 0.000 2.067 170 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 170 M C 2.488 179.090 176.300 0.505 0.000 1.069 170 M CA 2.287 57.904 55.300 0.527 0.000 1.117 170 M CB -0.881 31.816 32.600 0.161 0.000 1.334 170 M HN -0.084 nan 8.290 nan 0.000 0.407 171 A N -0.137 122.853 122.820 0.284 0.000 1.892 171 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 171 A C 2.178 179.903 177.584 0.235 0.000 1.188 171 A CA 2.510 54.684 52.037 0.229 0.000 0.631 171 A CB -1.354 17.738 19.000 0.153 0.000 0.822 171 A HN 0.496 nan 8.150 nan 0.000 0.447 172 T N -1.942 112.765 114.554 0.256 0.000 2.720 172 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 172 T C 1.774 176.642 174.700 0.281 0.000 1.037 172 T CA 1.723 63.966 62.100 0.238 0.000 1.144 172 T CB -0.394 68.637 68.868 0.271 0.000 0.864 172 T HN 0.571 nan 8.240 nan 0.000 0.444 173 Y N 1.247 121.734 120.300 0.312 0.000 2.200 173 Y HA -0.008 4.542 4.550 0.001 0.000 0.290 173 Y C 2.040 177.974 175.900 0.056 0.000 1.137 173 Y CA 0.914 59.191 58.100 0.295 0.000 1.163 173 Y CB -0.350 38.326 38.460 0.361 0.000 0.988 173 Y HN 0.102 nan 8.280 nan 0.000 0.518 174 L N 0.078 121.393 121.223 0.153 0.000 1.971 174 L HA -0.357 3.983 4.340 -0.000 0.000 0.215 174 L C 2.157 179.018 176.870 -0.016 0.000 1.072 174 L CA 1.867 56.728 54.840 0.035 0.000 0.758 174 L CB -0.724 41.448 42.059 0.190 0.000 0.889 174 L HN 0.271 nan 8.230 nan 0.000 0.433 175 N N -0.263 118.455 118.700 0.031 0.000 2.084 175 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 175 N C 1.444 176.888 175.510 -0.110 0.000 1.030 175 N CA 1.577 54.624 53.050 -0.005 0.000 0.849 175 N CB -0.396 38.107 38.487 0.027 0.000 1.012 175 N HN 0.350 nan 8.380 nan 0.000 0.423 176 D N -1.069 119.209 120.400 -0.204 0.000 2.240 176 D HA 0.010 4.650 4.640 -0.000 0.000 0.206 176 D C 1.253 177.160 176.300 -0.654 0.000 0.963 176 D CA 0.948 54.692 54.000 -0.426 0.000 0.863 176 D CB -0.068 40.402 40.800 -0.550 0.000 0.973 176 D HN 0.472 nan 8.370 nan 0.000 0.501 177 H N -1.199 117.579 119.070 -0.487 0.000 3.046 177 H HA 0.223 4.779 4.556 0.001 0.000 0.262 177 H C 1.053 176.013 175.328 -0.613 0.000 1.044 177 H CA 0.039 55.685 56.048 -0.670 0.000 1.209 177 H CB 1.472 30.463 29.762 -1.285 0.000 1.507 177 H HN 0.003 nan 8.280 nan 0.000 0.507 178 L N 0.244 121.225 121.223 -0.403 0.000 2.730 178 L HA 0.102 4.442 4.340 -0.000 0.000 0.236 178 L C 2.269 179.067 176.870 -0.119 0.000 1.061 178 L CA 0.699 55.336 54.840 -0.339 0.000 0.898 178 L CB 0.072 41.905 42.059 -0.376 0.000 1.270 178 L HN -0.004 nan 8.230 nan 0.000 0.500 179 E N 0.729 120.886 120.200 -0.072 0.000 2.110 179 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 179 E C -0.860 175.737 176.600 -0.005 0.000 0.988 179 E CA 1.555 57.963 56.400 0.013 0.000 0.804 179 E CB -0.863 28.854 29.700 0.028 0.000 0.745 179 E HN 0.253 nan 8.360 nan 0.000 0.458 180 P HA -0.105 nan 4.420 nan 0.000 0.216 180 P C 0.909 178.195 177.300 -0.023 0.000 1.153 180 P CA 1.346 64.424 63.100 -0.037 0.000 0.848 180 P CB -0.347 31.320 31.700 -0.055 0.000 0.787 181 W N 0.458 121.628 121.300 -0.217 0.000 2.381 181 W HA -0.123 4.537 4.660 -0.001 0.000 0.301 181 W C 1.891 178.223 176.519 -0.312 0.000 1.205 181 W CA 1.080 58.269 57.345 -0.261 0.000 1.285 181 W CB -0.694 28.574 29.460 -0.320 0.000 1.133 181 W HN -0.230 nan 8.180 nan 0.000 0.521 182 I N 0.876 121.476 120.570 0.051 0.000 2.264 182 I HA -0.385 3.785 4.170 -0.000 0.000 0.248 182 I C 2.531 178.522 176.117 -0.210 0.000 1.111 182 I CA 1.224 62.431 61.300 -0.154 0.000 1.382 182 I CB -0.598 37.367 38.000 -0.058 0.000 1.060 182 I HN 0.103 nan 8.210 nan 0.000 0.418 183 Q N 0.400 120.117 119.800 -0.137 0.000 2.020 183 Q HA -0.186 4.154 4.340 -0.000 0.000 0.198 183 Q C 2.110 177.995 176.000 -0.191 0.000 0.974 183 Q CA 1.278 57.015 55.803 -0.110 0.000 0.829 183 Q CB -0.550 28.154 28.738 -0.057 0.000 0.894 183 Q HN 0.342 nan 8.270 nan 0.000 0.433 184 E N 0.918 120.963 120.200 -0.258 0.000 2.339 184 E HA -0.125 4.225 4.350 -0.000 0.000 0.201 184 E C 0.496 176.838 176.600 -0.429 0.000 1.015 184 E CA 0.811 57.021 56.400 -0.317 0.000 0.841 184 E CB -0.100 29.394 29.700 -0.343 0.000 0.754 184 E HN 0.328 nan 8.360 nan 0.000 0.508 185 N N -1.548 116.810 118.700 -0.569 0.000 2.299 185 N HA 0.168 4.908 4.740 -0.000 0.000 0.246 185 N C 0.229 175.620 175.510 -0.198 0.000 1.254 185 N CA 0.522 53.213 53.050 -0.599 0.000 0.879 185 N CB 1.630 39.247 38.487 -1.449 0.000 1.214 185 N HN 0.189 nan 8.380 nan 0.000 0.510 186 G N 0.803 109.542 108.800 -0.101 0.000 2.159 186 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.227 186 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.227 186 G C 0.536 175.500 174.900 0.107 0.000 0.986 186 G CA 0.192 45.307 45.100 0.026 0.000 0.651 186 G HN 0.699 nan 8.290 nan 0.000 0.523 187 G N -1.620 107.249 108.800 0.115 0.000 2.806 187 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.236 187 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.236 187 G C 0.646 175.725 174.900 0.297 0.000 1.387 187 G CA 0.512 45.727 45.100 0.191 0.000 0.884 187 G HN 1.035 nan 8.290 nan 0.000 0.560 188 W N -0.395 121.092 121.300 0.311 0.000 2.611 188 W HA 0.138 4.797 4.660 -0.001 0.000 0.251 188 W C 2.141 178.733 176.519 0.122 0.000 1.265 188 W CA 0.849 58.325 57.345 0.218 0.000 1.295 188 W CB 0.126 29.690 29.460 0.174 0.000 1.129 188 W HN 0.562 nan 8.180 nan 0.000 0.630 189 D N -0.979 119.586 120.400 0.275 0.000 2.149 189 D HA -0.120 4.519 4.640 -0.000 0.000 0.201 189 D C 2.128 178.463 176.300 0.058 0.000 0.972 189 D CA 1.572 55.662 54.000 0.149 0.000 0.835 189 D CB -0.643 40.223 40.800 0.109 0.000 0.966 189 D HN -0.020 nan 8.370 nan 0.000 0.476 190 T N 0.497 115.084 114.554 0.055 0.000 2.821 190 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 190 T C 1.660 176.236 174.700 -0.207 0.000 1.046 190 T CA 0.480 62.570 62.100 -0.017 0.000 1.139 190 T CB -0.367 68.559 68.868 0.097 0.000 0.871 190 T HN 0.134 nan 8.240 nan 0.000 0.454 191 F N 2.101 121.698 119.950 -0.588 0.000 2.095 191 F HA -0.152 4.375 4.527 0.000 0.000 0.298 191 F C 2.161 177.778 175.800 -0.305 0.000 1.104 191 F CA 0.991 58.464 58.000 -0.878 0.000 1.232 191 F CB -0.667 37.580 39.000 -1.256 0.000 0.987 191 F HN -0.078 nan 8.300 nan 0.000 0.475 192 V N 0.964 120.732 119.914 -0.243 0.000 2.358 192 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 192 V C 2.459 178.392 176.094 -0.268 0.000 1.047 192 V CA 2.176 64.327 62.300 -0.248 0.000 1.035 192 V CB -0.850 30.966 31.823 -0.012 0.000 0.658 192 V HN 0.520 nan 8.190 nan 0.000 0.452 193 E N 0.221 120.293 120.200 -0.214 0.000 2.058 193 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 193 E C 2.231 178.648 176.600 -0.304 0.000 0.997 193 E CA 1.620 57.902 56.400 -0.198 0.000 0.801 193 E CB -0.153 29.464 29.700 -0.137 0.000 0.746 193 E HN 0.573 nan 8.360 nan 0.000 0.450 194 L N -0.817 120.118 121.223 -0.481 0.000 2.109 194 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 194 L C 1.000 177.329 176.870 -0.903 0.000 1.086 194 L CA 1.036 55.403 54.840 -0.787 0.000 0.760 194 L CB 0.057 41.398 42.059 -1.198 0.000 0.910 194 L HN 0.256 nan 8.230 nan 0.000 0.437 195 Y N -1.521 118.519 120.300 -0.432 0.000 2.742 195 Y HA 0.405 4.954 4.550 -0.000 0.000 0.248 195 Y C 0.647 176.305 175.900 -0.403 0.000 1.132 195 Y CA -0.658 57.194 58.100 -0.413 0.000 1.142 195 Y CB 0.450 38.601 38.460 -0.514 0.000 1.222 195 Y HN -0.064 nan 8.280 nan 0.000 0.575 196 G N 0.000 108.666 108.800 -0.224 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.024 45.100 -0.126 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925