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 3pkv_1_A DATA FIRST_RESID 2 DATA SEQUENCE TSIKQLTLYT AELDRMLAFY TNMLGAQHVH EQADAFTIQL GVSQIQFRAA DATA SEQUENCE ADGTKPFYHI AINIAANHFQ EGKAWLSGFG ELLTENDEDQ AYFPFFNAYS DATA SEQUENCE CYVEDPSGNI IELISRQQAA PVLDKPFSAD QLLSIGEINI TTSDVEQAAT DATA SEQUENCE RLKQAELPVK LDQIEPAGLN FIGDQDLFLL LGPPGRRWLF SERVAVIYPL DATA SEQUENCE QMELDNGVSL AITETGELVI L 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.660 174.700 -0.067 0.000 1.109 2 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 2 T CB 0.000 68.835 68.868 -0.055 0.000 0.612 3 S N 1.572 117.238 115.700 -0.058 0.000 2.634 3 S HA 0.808 5.277 4.470 -0.001 0.000 0.296 3 S C -0.550 174.015 174.600 -0.059 0.000 1.104 3 S CA -0.946 57.219 58.200 -0.058 0.000 0.920 3 S CB 1.085 64.254 63.200 -0.052 0.000 1.111 3 S HN 0.735 nan 8.310 nan 0.000 0.493 4 I N 2.204 122.736 120.570 -0.062 0.000 2.379 4 I HA 0.239 4.408 4.170 -0.001 0.000 0.290 4 I C 1.429 177.501 176.117 -0.074 0.000 1.063 4 I CA -0.305 60.953 61.300 -0.070 0.000 1.351 4 I CB 1.019 38.973 38.000 -0.078 0.000 1.410 4 I HN 0.892 nan 8.210 nan 0.000 0.505 5 K N 5.179 125.535 120.400 -0.073 0.000 2.067 5 K HA 0.066 4.386 4.320 -0.001 0.000 0.203 5 K C 0.594 177.138 176.600 -0.093 0.000 1.048 5 K CA 0.945 57.188 56.287 -0.074 0.000 0.954 5 K CB 0.395 32.858 32.500 -0.063 0.000 0.737 5 K HN 0.636 nan 8.250 nan 0.000 0.444 6 Q N 0.477 120.214 119.800 -0.106 0.000 2.309 6 Q HA 0.348 4.688 4.340 -0.001 0.000 0.273 6 Q C -1.916 173.985 176.000 -0.165 0.000 1.040 6 Q CA -0.588 55.131 55.803 -0.139 0.000 0.834 6 Q CB 1.753 30.414 28.738 -0.129 0.000 1.345 6 Q HN 0.134 nan 8.270 nan 0.000 0.414 7 L N 2.162 123.247 121.223 -0.229 0.000 2.346 7 L HA 0.600 4.940 4.340 -0.001 0.000 0.276 7 L C -0.683 175.960 176.870 -0.378 0.000 1.006 7 L CA -0.624 54.046 54.840 -0.283 0.000 0.817 7 L CB 2.389 44.253 42.059 -0.326 0.000 1.272 7 L HN 0.635 nan 8.230 nan 0.000 0.421 8 T N 4.578 118.917 114.554 -0.358 0.000 2.770 8 T HA 0.633 4.982 4.350 -0.001 0.000 0.283 8 T C -0.242 174.131 174.700 -0.546 0.000 0.988 8 T CA -0.338 61.494 62.100 -0.447 0.000 0.957 8 T CB 0.955 69.636 68.868 -0.311 0.000 0.930 8 T HN 0.265 nan 8.240 nan 0.000 0.443 9 L N 2.559 123.334 121.223 -0.747 0.000 2.301 9 L HA 0.661 5.001 4.340 -0.001 0.000 0.264 9 L C -1.110 175.440 176.870 -0.534 0.000 1.016 9 L CA -1.344 53.086 54.840 -0.684 0.000 0.821 9 L CB 1.697 43.235 42.059 -0.868 0.000 1.346 9 L HN 0.562 nan 8.230 nan 0.000 0.429 10 Y N -0.517 119.898 120.300 0.191 0.000 2.487 10 Y HA 0.617 5.167 4.550 -0.001 0.000 0.337 10 Y C 0.287 176.356 175.900 0.280 0.000 1.076 10 Y CA -0.530 57.704 58.100 0.223 0.000 1.115 10 Y CB 2.292 40.860 38.460 0.180 0.000 1.235 10 Y HN 0.410 nan 8.280 nan 0.000 0.468 11 T N 0.190 114.930 114.554 0.309 0.000 2.993 11 T HA 0.574 4.923 4.350 -0.001 0.000 0.312 11 T C -0.086 174.693 174.700 0.133 0.000 1.115 11 T CA -0.189 62.023 62.100 0.188 0.000 1.027 11 T CB 1.044 69.981 68.868 0.115 0.000 1.116 11 T HN 0.759 nan 8.240 nan 0.000 0.464 12 A N 2.886 125.752 122.820 0.076 0.000 2.238 12 A HA 0.317 4.636 4.320 -0.001 0.000 0.208 12 A C 0.829 178.441 177.584 0.047 0.000 1.177 12 A CA 0.298 52.370 52.037 0.059 0.000 0.804 12 A CB 0.070 19.089 19.000 0.033 0.000 0.823 12 A HN 0.702 nan 8.150 nan 0.000 0.482 13 E N -0.232 119.994 120.200 0.043 0.000 3.858 13 E HA 0.237 4.587 4.350 -0.001 0.000 0.208 13 E C 0.666 177.298 176.600 0.053 0.000 1.041 13 E CA -0.206 56.210 56.400 0.026 0.000 1.368 13 E CB 0.129 29.821 29.700 -0.014 0.000 1.176 13 E HN 0.481 nan 8.360 nan 0.000 0.448 14 L N 0.335 121.618 121.223 0.099 0.000 2.013 14 L HA -0.257 4.083 4.340 -0.001 0.000 0.212 14 L C 1.686 178.624 176.870 0.115 0.000 1.073 14 L CA 1.487 56.434 54.840 0.179 0.000 0.753 14 L CB -0.026 42.147 42.059 0.190 0.000 0.890 14 L HN 0.135 nan 8.230 nan 0.000 0.432 15 D N -0.383 120.046 120.400 0.048 0.000 2.097 15 D HA -0.163 4.476 4.640 -0.001 0.000 0.195 15 D C 2.325 178.604 176.300 -0.035 0.000 0.989 15 D CA 1.246 55.242 54.000 -0.007 0.000 0.827 15 D CB -0.137 40.662 40.800 -0.001 0.000 0.966 15 D HN 0.278 nan 8.370 nan 0.000 0.456 16 R N -0.167 120.324 120.500 -0.016 0.000 2.092 16 R HA 0.012 4.352 4.340 -0.001 0.000 0.231 16 R C 2.398 178.687 176.300 -0.018 0.000 1.119 16 R CA 0.726 56.812 56.100 -0.023 0.000 0.970 16 R CB -0.076 30.205 30.300 -0.031 0.000 0.864 16 R HN 0.181 nan 8.270 nan 0.000 0.440 17 M N 0.275 119.874 119.600 -0.002 0.000 2.117 17 M HA -0.137 4.343 4.480 -0.001 0.000 0.262 17 M C 2.296 178.606 176.300 0.016 0.000 1.065 17 M CA 1.251 56.601 55.300 0.084 0.000 1.114 17 M CB -0.717 31.971 32.600 0.148 0.000 1.361 17 M HN 0.170 nan 8.290 nan 0.000 0.408 18 L N 0.914 121.909 121.223 -0.380 0.000 2.042 18 L HA -0.107 4.233 4.340 -0.001 0.000 0.210 18 L C 2.518 179.196 176.870 -0.320 0.000 1.076 18 L CA 2.210 56.550 54.840 -0.832 0.000 0.749 18 L CB -0.915 40.700 42.059 -0.741 0.000 0.893 18 L HN 0.229 nan 8.230 nan 0.000 0.432 19 A N -1.010 121.714 122.820 -0.159 0.000 1.902 19 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 19 A C 2.294 179.847 177.584 -0.052 0.000 1.181 19 A CA 1.799 53.785 52.037 -0.084 0.000 0.623 19 A CB -1.202 17.771 19.000 -0.045 0.000 0.818 19 A HN 0.579 nan 8.150 nan 0.000 0.443 20 F N -0.799 119.035 119.950 -0.195 0.000 2.102 20 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 20 F C 2.098 177.675 175.800 -0.371 0.000 1.105 20 F CA 1.946 59.770 58.000 -0.293 0.000 1.239 20 F CB -0.265 38.494 39.000 -0.402 0.000 0.991 20 F HN 0.289 nan 8.300 nan 0.000 0.474 21 Y N 0.121 120.415 120.300 -0.011 0.000 2.337 21 Y HA -0.110 4.439 4.550 -0.001 0.000 0.293 21 Y C 2.621 178.450 175.900 -0.117 0.000 1.123 21 Y CA 1.566 59.627 58.100 -0.065 0.000 1.201 21 Y CB -1.172 37.414 38.460 0.210 0.000 1.011 21 Y HN -0.009 nan 8.280 nan 0.000 0.545 22 T N -0.153 114.397 114.554 -0.006 0.000 2.746 22 T HA -0.218 4.132 4.350 -0.001 0.000 0.267 22 T C 1.739 176.404 174.700 -0.057 0.000 1.039 22 T CA 1.722 63.807 62.100 -0.026 0.000 1.142 22 T CB -0.443 68.386 68.868 -0.063 0.000 0.866 22 T HN 0.331 nan 8.240 nan 0.000 0.444 23 N N 0.737 119.361 118.700 -0.127 0.000 2.188 23 N HA -0.002 4.738 4.740 -0.001 0.000 0.184 23 N C 1.852 177.266 175.510 -0.160 0.000 1.018 23 N CA 1.094 54.081 53.050 -0.105 0.000 0.858 23 N CB -0.254 38.174 38.487 -0.099 0.000 0.989 23 N HN 0.378 nan 8.380 nan 0.000 0.426 24 M N -0.541 118.744 119.600 -0.525 0.000 2.123 24 M HA -0.016 4.464 4.480 -0.001 0.000 0.263 24 M C 1.085 177.248 176.300 -0.228 0.000 1.069 24 M CA 1.405 56.095 55.300 -1.016 0.000 1.133 24 M CB 0.098 31.822 32.600 -1.460 0.000 1.356 24 M HN 0.199 nan 8.290 nan 0.000 0.415 25 L N -0.260 120.955 121.223 -0.013 0.000 2.515 25 L HA 0.379 4.719 4.340 -0.001 0.000 0.223 25 L C 0.794 177.810 176.870 0.243 0.000 1.079 25 L CA 0.192 55.152 54.840 0.201 0.000 0.857 25 L CB 0.051 42.250 42.059 0.234 0.000 1.050 25 L HN 0.587 nan 8.230 nan 0.000 0.476 26 G N -0.328 108.543 108.800 0.118 0.000 2.692 26 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.686 26 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.686 26 G C 0.537 175.452 174.900 0.025 0.000 1.243 26 G CA -0.333 44.801 45.100 0.057 0.000 0.782 26 G HN 0.127 nan 8.290 nan 0.000 0.625 27 A N 0.815 123.629 122.820 -0.011 0.000 2.024 27 A HA -0.063 4.257 4.320 -0.001 0.000 0.220 27 A C 2.397 179.965 177.584 -0.027 0.000 1.164 27 A CA 2.416 54.446 52.037 -0.011 0.000 0.643 27 A CB -0.303 18.685 19.000 -0.021 0.000 0.806 27 A HN 1.577 nan 8.150 nan 0.000 0.451 28 Q N -0.701 119.029 119.800 -0.117 0.000 2.437 28 Q HA -0.165 4.175 4.340 -0.001 0.000 0.210 28 Q C 0.561 176.441 176.000 -0.200 0.000 0.972 28 Q CA 1.442 57.132 55.803 -0.189 0.000 0.903 28 Q CB -0.556 28.003 28.738 -0.299 0.000 0.967 28 Q HN 0.784 nan 8.270 nan 0.000 0.486 29 H N -0.217 118.880 119.070 0.045 0.000 2.594 29 H HA 0.412 4.968 4.556 -0.001 0.000 0.279 29 H C -0.243 175.140 175.328 0.091 0.000 1.042 29 H CA -0.139 55.941 56.048 0.053 0.000 1.177 29 H CB 1.028 30.817 29.762 0.045 0.000 1.524 29 H HN -0.030 nan 8.280 nan 0.000 0.537 30 V N 1.208 121.237 119.914 0.192 0.000 2.656 30 V HA 0.198 4.318 4.120 -0.001 0.000 0.307 30 V C -0.300 175.922 176.094 0.212 0.000 1.051 30 V CA -0.899 61.530 62.300 0.214 0.000 0.893 30 V CB 3.080 35.005 31.823 0.170 0.000 0.999 30 V HN 0.332 nan 8.190 nan 0.000 0.426 31 H N 3.551 122.713 119.070 0.154 0.000 2.727 31 H HA 0.411 4.967 4.556 -0.001 0.000 0.330 31 H C -0.763 174.662 175.328 0.163 0.000 0.986 31 H CA -0.371 55.746 56.048 0.115 0.000 1.251 31 H CB 1.778 31.586 29.762 0.077 0.000 1.493 31 H HN 0.861 nan 8.280 nan 0.000 0.515 32 E N 4.392 124.397 120.200 -0.325 0.000 2.313 32 E HA 0.191 4.540 4.350 -0.001 0.000 0.276 32 E C -0.830 175.622 176.600 -0.247 0.000 1.031 32 E CA -0.357 55.945 56.400 -0.164 0.000 0.857 32 E CB 1.072 30.685 29.700 -0.146 0.000 1.040 32 E HN 0.642 nan 8.360 nan 0.000 0.408 33 Q N 1.892 121.701 119.800 0.015 0.000 2.572 33 Q HA 0.503 4.843 4.340 -0.001 0.000 0.284 33 Q C 0.445 176.479 176.000 0.057 0.000 1.091 33 Q CA -0.471 55.364 55.803 0.052 0.000 0.840 33 Q CB 1.413 30.228 28.738 0.128 0.000 1.433 33 Q HN 0.662 nan 8.270 nan 0.000 0.471 34 A N 0.768 123.621 122.820 0.055 0.000 2.015 34 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 34 A C 0.771 178.394 177.584 0.066 0.000 1.163 34 A CA 2.103 54.169 52.037 0.050 0.000 0.646 34 A CB -0.241 18.785 19.000 0.043 0.000 0.806 34 A HN 0.786 nan 8.150 nan 0.000 0.448 35 D N -2.813 117.634 120.400 0.079 0.000 2.556 35 D HA 0.546 5.186 4.640 -0.001 0.000 0.237 35 D C 0.009 176.370 176.300 0.101 0.000 1.296 35 D CA 0.640 54.692 54.000 0.086 0.000 0.807 35 D CB -0.242 40.602 40.800 0.073 0.000 1.084 35 D HN 0.514 nan 8.370 nan 0.000 0.510 36 A N -0.245 122.651 122.820 0.127 0.000 2.544 36 A HA 0.669 4.989 4.320 -0.001 0.000 0.291 36 A C -1.939 175.787 177.584 0.237 0.000 1.055 36 A CA -1.056 51.054 52.037 0.120 0.000 0.651 36 A CB 0.788 19.803 19.000 0.026 0.000 1.296 36 A HN 0.354 nan 8.150 nan 0.000 0.431 37 F N -1.470 118.531 119.950 0.085 0.000 2.645 37 F HA 0.877 5.404 4.527 -0.001 0.000 0.310 37 F C -0.548 175.311 175.800 0.097 0.000 1.102 37 F CA -0.401 57.654 58.000 0.092 0.000 0.952 37 F CB 1.472 40.523 39.000 0.085 0.000 1.326 37 F HN 0.714 nan 8.300 nan 0.000 0.456 38 T N 2.921 117.602 114.554 0.211 0.000 2.885 38 T HA 0.790 5.139 4.350 -0.001 0.000 0.285 38 T C -0.881 173.929 174.700 0.184 0.000 1.019 38 T CA -0.672 61.455 62.100 0.045 0.000 1.010 38 T CB 1.080 69.969 68.868 0.034 0.000 1.022 38 T HN 0.863 nan 8.240 nan 0.000 0.466 39 I N 1.308 121.906 120.570 0.047 0.000 2.689 39 I HA 0.760 4.929 4.170 -0.001 0.000 0.299 39 I C -1.043 175.076 176.117 0.004 0.000 1.059 39 I CA -1.223 60.132 61.300 0.091 0.000 1.055 39 I CB 2.268 40.309 38.000 0.069 0.000 1.243 39 I HN 0.424 nan 8.210 nan 0.000 0.425 40 Q N 4.969 124.792 119.800 0.037 0.000 2.290 40 Q HA 0.615 4.954 4.340 -0.001 0.000 0.259 40 Q C -1.613 174.321 176.000 -0.109 0.000 0.941 40 Q CA -0.296 55.493 55.803 -0.025 0.000 0.912 40 Q CB 1.663 30.426 28.738 0.041 0.000 1.244 40 Q HN 0.809 nan 8.270 nan 0.000 0.441 41 L N 4.806 125.965 121.223 -0.108 0.000 2.445 41 L HA 0.570 4.910 4.340 -0.001 0.000 0.252 41 L C 0.867 177.672 176.870 -0.108 0.000 1.105 41 L CA -0.307 54.465 54.840 -0.113 0.000 0.943 41 L CB 0.447 42.465 42.059 -0.068 0.000 1.277 41 L HN 0.977 nan 8.230 nan 0.000 0.465 42 G N 1.631 110.347 108.800 -0.141 0.000 2.596 42 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.304 42 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.304 42 G C 0.818 175.675 174.900 -0.072 0.000 1.189 42 G CA 0.647 45.687 45.100 -0.099 0.000 0.986 42 G HN 0.666 nan 8.290 nan 0.000 0.548 43 V N -1.673 118.207 119.914 -0.058 0.000 3.573 43 V HA 0.518 4.638 4.120 -0.001 0.000 0.270 43 V C 0.991 177.049 176.094 -0.060 0.000 1.221 43 V CA 1.598 63.867 62.300 -0.051 0.000 1.163 43 V CB -0.127 31.670 31.823 -0.044 0.000 0.847 43 V HN 0.873 nan 8.190 nan 0.000 0.468 44 S N 0.826 116.484 115.700 -0.070 0.000 2.549 44 S HA 0.646 5.116 4.470 -0.001 0.000 0.297 44 S C -0.505 174.036 174.600 -0.097 0.000 1.115 44 S CA -0.546 57.603 58.200 -0.084 0.000 1.059 44 S CB 1.763 64.911 63.200 -0.087 0.000 1.046 44 S HN 0.643 nan 8.310 nan 0.000 0.506 45 Q N 1.270 121.000 119.800 -0.116 0.000 2.377 45 Q HA 0.607 4.946 4.340 -0.001 0.000 0.271 45 Q C -1.127 174.745 176.000 -0.213 0.000 1.077 45 Q CA -0.549 55.172 55.803 -0.137 0.000 0.820 45 Q CB 2.200 30.869 28.738 -0.115 0.000 1.347 45 Q HN 0.565 nan 8.270 nan 0.000 0.444 46 I N 1.636 122.037 120.570 -0.282 0.000 2.436 46 I HA 0.256 4.425 4.170 -0.001 0.000 0.289 46 I C -0.545 175.249 176.117 -0.539 0.000 1.010 46 I CA -0.650 60.360 61.300 -0.483 0.000 1.098 46 I CB 2.031 39.623 38.000 -0.680 0.000 1.266 46 I HN 0.459 nan 8.210 nan 0.000 0.434 47 Q N 5.976 125.441 119.800 -0.559 0.000 2.314 47 Q HA 0.455 4.795 4.340 -0.001 0.000 0.259 47 Q C -1.622 173.926 176.000 -0.753 0.000 0.951 47 Q CA -0.559 54.931 55.803 -0.523 0.000 0.909 47 Q CB 1.160 29.698 28.738 -0.332 0.000 1.236 47 Q HN 0.469 nan 8.270 nan 0.000 0.444 48 F N 3.158 122.700 119.950 -0.679 0.000 2.404 48 F HA 0.464 4.990 4.527 -0.001 0.000 0.345 48 F C 0.545 176.074 175.800 -0.451 0.000 1.110 48 F CA -0.414 57.205 58.000 -0.635 0.000 1.130 48 F CB 1.104 39.606 39.000 -0.830 0.000 1.129 48 F HN 0.383 nan 8.300 nan 0.000 0.500 49 R N 1.548 121.919 120.500 -0.216 0.000 2.892 49 R HA 0.759 5.098 4.340 -0.001 0.000 0.265 49 R C -0.755 175.604 176.300 0.098 0.000 1.025 49 R CA -1.434 54.602 56.100 -0.107 0.000 0.982 49 R CB 1.581 31.734 30.300 -0.246 0.000 1.185 49 R HN 0.681 nan 8.270 nan 0.000 0.484 50 A N 1.235 124.162 122.820 0.178 0.000 2.520 50 A HA 0.433 4.752 4.320 -0.001 0.000 0.245 50 A C 0.225 178.002 177.584 0.322 0.000 1.072 50 A CA -0.066 52.099 52.037 0.212 0.000 0.761 50 A CB 0.125 19.218 19.000 0.155 0.000 1.004 50 A HN 0.760 nan 8.150 nan 0.000 0.499 51 A N 2.220 125.197 122.820 0.262 0.000 2.366 51 A HA 0.598 4.918 4.320 -0.001 0.000 0.249 51 A C 0.950 178.601 177.584 0.111 0.000 1.084 51 A CA 0.120 52.283 52.037 0.210 0.000 0.794 51 A CB -0.107 18.982 19.000 0.148 0.000 1.034 51 A HN 2.253 nan 8.150 nan 0.000 0.491 52 A N 1.715 124.565 122.820 0.050 0.000 2.540 52 A HA 0.361 4.681 4.320 -0.001 0.000 0.239 52 A C 0.015 177.630 177.584 0.051 0.000 1.061 52 A CA -0.230 51.830 52.037 0.037 0.000 0.758 52 A CB -0.272 18.735 19.000 0.012 0.000 0.991 52 A HN 0.815 nan 8.150 nan 0.000 0.502 53 D N 0.888 121.316 120.400 0.046 0.000 2.506 53 D HA 0.353 4.993 4.640 -0.001 0.000 0.234 53 D C 1.409 177.736 176.300 0.045 0.000 1.143 53 D CA 1.981 56.007 54.000 0.044 0.000 0.871 53 D CB 0.476 41.298 40.800 0.037 0.000 1.190 53 D HN 1.154 nan 8.370 nan 0.000 0.459 54 G N 1.076 109.904 108.800 0.046 0.000 2.179 54 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 54 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 54 G C 0.472 175.414 174.900 0.070 0.000 0.977 54 G CA 0.736 45.866 45.100 0.050 0.000 0.641 54 G HN 0.872 nan 8.290 nan 0.000 0.533 55 T N -2.620 111.982 114.554 0.079 0.000 2.908 55 T HA 0.746 5.096 4.350 -0.001 0.000 0.290 55 T C -0.462 174.275 174.700 0.061 0.000 1.034 55 T CA -0.674 61.496 62.100 0.117 0.000 1.010 55 T CB 2.367 71.331 68.868 0.161 0.000 1.068 55 T HN 0.196 nan 8.240 nan 0.000 0.481 56 K N 2.327 122.747 120.400 0.034 0.000 2.920 56 K HA 0.336 4.655 4.320 -0.001 0.000 0.175 56 K C -2.881 173.530 176.600 -0.315 0.000 1.099 56 K CA -1.611 54.640 56.287 -0.060 0.000 0.939 56 K CB 1.280 33.782 32.500 0.003 0.000 1.148 56 K HN 0.429 nan 8.250 nan 0.000 0.613 57 P HA 0.042 nan 4.420 nan 0.000 0.269 57 P C -0.803 176.172 177.300 -0.542 0.000 1.209 57 P CA -0.065 62.241 63.100 -1.324 0.000 0.776 57 P CB 0.310 31.630 31.700 -0.633 0.000 0.876 58 F N 0.820 120.258 119.950 -0.854 0.000 2.685 58 F HA 0.764 5.290 4.527 -0.001 0.000 0.315 58 F C -1.822 173.583 175.800 -0.657 0.000 1.126 58 F CA -1.412 56.337 58.000 -0.419 0.000 0.950 58 F CB 0.972 39.883 39.000 -0.149 0.000 1.360 58 F HN 0.245 nan 8.300 nan 0.000 0.469 59 Y N -0.764 119.409 120.300 -0.213 0.000 2.625 59 Y HA 0.427 4.976 4.550 -0.001 0.000 0.338 59 Y C -1.175 174.609 175.900 -0.193 0.000 1.123 59 Y CA -1.235 56.687 58.100 -0.296 0.000 1.046 59 Y CB 1.553 39.954 38.460 -0.098 0.000 1.299 59 Y HN 0.929 nan 8.280 nan 0.000 0.464 60 H N 1.960 120.866 119.070 -0.274 0.000 2.597 60 H HA 0.679 5.235 4.556 -0.001 0.000 0.303 60 H C -1.494 173.777 175.328 -0.095 0.000 1.057 60 H CA -0.333 55.524 56.048 -0.317 0.000 1.261 60 H CB 0.309 29.560 29.762 -0.852 0.000 1.397 60 H HN 0.531 nan 8.280 nan 0.000 0.461 61 I N 5.053 125.475 120.570 -0.246 0.000 2.410 61 I HA 0.454 4.624 4.170 -0.001 0.000 0.286 61 I C -0.454 175.541 176.117 -0.204 0.000 1.009 61 I CA -0.760 60.468 61.300 -0.120 0.000 1.111 61 I CB 1.705 39.697 38.000 -0.012 0.000 1.262 61 I HN 0.664 nan 8.210 nan 0.000 0.443 62 A N 7.622 130.362 122.820 -0.134 0.000 2.317 62 A HA 0.866 5.186 4.320 -0.001 0.000 0.327 62 A C -0.599 176.956 177.584 -0.048 0.000 1.178 62 A CA -0.470 51.498 52.037 -0.115 0.000 0.817 62 A CB 0.736 19.684 19.000 -0.086 0.000 1.189 62 A HN 0.695 nan 8.150 nan 0.000 0.489 63 I N 2.711 123.267 120.570 -0.023 0.000 2.362 63 I HA 0.193 4.363 4.170 -0.001 0.000 0.289 63 I C -0.355 175.777 176.117 0.024 0.000 0.994 63 I CA -0.781 60.527 61.300 0.013 0.000 1.158 63 I CB 1.536 39.573 38.000 0.062 0.000 1.315 63 I HN 0.562 nan 8.210 nan 0.000 0.451 64 N N 7.417 126.127 118.700 0.017 0.000 2.483 64 N HA 0.314 5.054 4.740 -0.001 0.000 0.264 64 N C -0.477 175.077 175.510 0.073 0.000 1.197 64 N CA 0.272 53.342 53.050 0.032 0.000 0.927 64 N CB 0.987 39.483 38.487 0.016 0.000 1.065 64 N HN 0.552 nan 8.380 nan 0.000 0.461 65 I N -1.771 118.861 120.570 0.104 0.000 3.108 65 I HA 0.728 4.898 4.170 -0.001 0.000 0.312 65 I C 0.149 176.344 176.117 0.130 0.000 1.095 65 I CA -1.400 59.999 61.300 0.165 0.000 1.000 65 I CB 1.640 39.755 38.000 0.191 0.000 1.229 65 I HN 0.290 nan 8.210 nan 0.000 0.454 66 A N 1.936 124.834 122.820 0.131 0.000 2.448 66 A HA 0.501 4.821 4.320 -0.001 0.000 0.239 66 A C 1.417 179.008 177.584 0.011 0.000 1.080 66 A CA 0.374 52.397 52.037 -0.024 0.000 0.779 66 A CB 0.217 19.024 19.000 -0.322 0.000 1.026 66 A HN 1.175 nan 8.150 nan 0.000 0.499 67 A N 1.336 124.153 122.820 -0.006 0.000 1.978 67 A HA -0.176 4.144 4.320 -0.001 0.000 0.220 67 A C 1.591 179.207 177.584 0.055 0.000 1.170 67 A CA 1.861 53.925 52.037 0.045 0.000 0.636 67 A CB -0.596 18.423 19.000 0.033 0.000 0.810 67 A HN 1.003 nan 8.150 nan 0.000 0.448 68 N N -1.554 117.135 118.700 -0.018 0.000 2.270 68 N HA -0.002 4.737 4.740 -0.001 0.000 0.198 68 N C 0.556 176.147 175.510 0.135 0.000 1.117 68 N CA 0.339 53.405 53.050 0.025 0.000 0.845 68 N CB -0.623 37.855 38.487 -0.015 0.000 0.980 68 N HN 0.739 nan 8.380 nan 0.000 0.486 69 H N -1.162 117.942 119.070 0.058 0.000 2.594 69 H HA 0.157 4.713 4.556 -0.001 0.000 0.279 69 H C 0.543 175.796 175.328 -0.125 0.000 1.042 69 H CA -0.504 55.533 56.048 -0.019 0.000 1.177 69 H CB 0.284 30.061 29.762 0.025 0.000 1.524 69 H HN 0.046 nan 8.280 nan 0.000 0.537 70 F N 1.919 121.858 119.950 -0.019 0.000 2.075 70 F HA -0.248 4.278 4.527 -0.001 0.000 0.297 70 F C 2.251 177.979 175.800 -0.119 0.000 1.113 70 F CA 1.533 59.486 58.000 -0.078 0.000 1.218 70 F CB 0.116 39.086 39.000 -0.050 0.000 0.984 70 F HN 0.101 nan 8.300 nan 0.000 0.472 71 Q N 0.447 120.151 119.800 -0.160 0.000 2.119 71 Q HA -0.177 4.162 4.340 -0.001 0.000 0.201 71 Q C 2.165 178.006 176.000 -0.264 0.000 0.972 71 Q CA 1.713 57.370 55.803 -0.243 0.000 0.847 71 Q CB -0.496 28.203 28.738 -0.065 0.000 0.903 71 Q HN 0.613 nan 8.270 nan 0.000 0.433 72 E N -0.233 119.831 120.200 -0.226 0.000 2.072 72 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 72 E C 1.992 178.350 176.600 -0.403 0.000 0.985 72 E CA 0.928 57.197 56.400 -0.218 0.000 0.801 72 E CB -0.194 29.409 29.700 -0.163 0.000 0.750 72 E HN 0.443 nan 8.360 nan 0.000 0.452 73 G N 1.730 110.049 108.800 -0.802 0.000 2.418 73 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.217 73 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.217 73 G C 1.495 176.196 174.900 -0.333 0.000 1.158 73 G CA 0.868 45.401 45.100 -0.945 0.000 0.771 73 G HN 0.121 nan 8.290 nan 0.000 0.545 74 K N 0.542 120.644 120.400 -0.496 0.000 2.026 74 K HA 0.022 4.342 4.320 -0.001 0.000 0.208 74 K C 2.800 179.319 176.600 -0.135 0.000 1.048 74 K CA 1.295 57.364 56.287 -0.363 0.000 0.929 74 K CB -0.324 31.829 32.500 -0.578 0.000 0.713 74 K HN 0.200 nan 8.250 nan 0.000 0.439 75 A N 0.609 123.361 122.820 -0.114 0.000 1.902 75 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 75 A C 1.933 179.540 177.584 0.038 0.000 1.181 75 A CA 1.518 53.534 52.037 -0.034 0.000 0.623 75 A CB -1.127 17.858 19.000 -0.024 0.000 0.818 75 A HN 0.738 nan 8.150 nan 0.000 0.443 76 W N 0.295 121.558 121.300 -0.061 0.000 2.335 76 W HA -0.177 4.482 4.660 -0.001 0.000 0.311 76 W C 1.706 178.288 176.519 0.105 0.000 1.213 76 W CA 1.880 59.262 57.345 0.062 0.000 1.274 76 W CB -0.466 29.163 29.460 0.282 0.000 1.148 76 W HN 0.270 nan 8.180 nan 0.000 0.498 77 L N 1.514 122.837 121.223 0.167 0.000 2.083 77 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 77 L C 2.849 179.683 176.870 -0.061 0.000 1.083 77 L CA 2.637 57.489 54.840 0.019 0.000 0.752 77 L CB -1.229 40.914 42.059 0.139 0.000 0.899 77 L HN 0.199 nan 8.230 nan 0.000 0.433 78 S N -1.453 114.197 115.700 -0.084 0.000 2.469 78 S HA -0.067 4.403 4.470 -0.001 0.000 0.238 78 S C 1.967 176.430 174.600 -0.227 0.000 0.998 78 S CA 0.656 58.797 58.200 -0.098 0.000 0.957 78 S CB -1.099 62.063 63.200 -0.064 0.000 0.764 78 S HN 0.469 nan 8.310 nan 0.000 0.514 79 G N -0.323 108.193 108.800 -0.474 0.000 2.598 79 G HA2 0.136 4.095 3.960 -0.001 0.000 0.215 79 G HA3 0.136 4.095 3.960 -0.001 0.000 0.215 79 G C 0.679 175.055 174.900 -0.874 0.000 1.131 79 G CA 0.258 44.915 45.100 -0.739 0.000 0.785 79 G HN 0.613 nan 8.290 nan 0.000 0.539 80 F N 0.097 119.889 119.950 -0.263 0.000 2.706 80 F HA 0.464 4.991 4.527 -0.001 0.000 0.308 80 F C 1.248 177.033 175.800 -0.025 0.000 1.095 80 F CA 0.024 57.879 58.000 -0.241 0.000 1.244 80 F CB 1.028 39.742 39.000 -0.476 0.000 1.063 80 F HN 0.224 nan 8.300 nan 0.000 0.582 81 G N -0.477 108.375 108.800 0.086 0.000 2.368 81 G HA2 0.247 4.207 3.960 -0.001 0.000 0.293 81 G HA3 0.247 4.207 3.960 -0.001 0.000 0.293 81 G C -1.550 173.380 174.900 0.051 0.000 1.467 81 G CA -0.992 44.164 45.100 0.093 0.000 0.804 81 G HN -0.248 nan 8.290 nan 0.000 0.535 82 E N 0.648 120.878 120.200 0.049 0.000 2.376 82 E HA 0.165 4.514 4.350 -0.001 0.000 0.266 82 E C 0.597 177.249 176.600 0.086 0.000 1.009 82 E CA -0.091 56.340 56.400 0.051 0.000 0.902 82 E CB 1.132 30.859 29.700 0.046 0.000 0.972 82 E HN 0.380 nan 8.360 nan 0.000 0.439 83 L N 3.575 124.854 121.223 0.094 0.000 2.490 83 L HA -0.000 4.339 4.340 -0.001 0.000 0.274 83 L C 0.801 177.785 176.870 0.190 0.000 1.201 83 L CA -0.024 54.904 54.840 0.146 0.000 0.869 83 L CB -0.038 42.107 42.059 0.144 0.000 1.123 83 L HN 0.282 nan 8.230 nan 0.000 0.484 84 L N 2.739 124.118 121.223 0.260 0.000 2.452 84 L HA 0.264 4.604 4.340 -0.001 0.000 0.267 84 L C 0.625 177.765 176.870 0.449 0.000 1.188 84 L CA -0.084 54.945 54.840 0.315 0.000 0.821 84 L CB 0.847 43.122 42.059 0.360 0.000 1.102 84 L HN 0.699 nan 8.230 nan 0.000 0.470 85 T N -1.122 113.613 114.554 0.302 0.000 2.916 85 T HA 0.650 5.000 4.350 -0.001 0.000 0.292 85 T C -0.801 173.756 174.700 -0.239 0.000 1.055 85 T CA -0.859 61.352 62.100 0.185 0.000 1.009 85 T CB 2.533 71.463 68.868 0.104 0.000 1.118 85 T HN 0.512 nan 8.240 nan 0.000 0.497 86 E N 1.096 120.967 120.200 -0.549 0.000 2.263 86 E HA 0.456 4.806 4.350 -0.001 0.000 0.268 86 E C -0.260 176.158 176.600 -0.302 0.000 0.884 86 E CA -0.314 55.684 56.400 -0.670 0.000 0.766 86 E CB 1.114 29.973 29.700 -1.402 0.000 1.196 86 E HN 0.748 nan 8.360 nan 0.000 0.416 87 N N 4.181 122.775 118.700 -0.177 0.000 2.721 87 N HA -0.217 4.523 4.740 -0.001 0.000 0.249 87 N C -0.852 174.634 175.510 -0.040 0.000 1.072 87 N CA 1.458 54.458 53.050 -0.084 0.000 0.710 87 N CB -0.933 37.514 38.487 -0.066 0.000 0.993 87 N HN 0.737 nan 8.380 nan 0.000 0.547 88 D N -2.346 118.033 120.400 -0.035 0.000 3.079 88 D HA -0.199 4.441 4.640 -0.001 0.000 0.214 88 D C -0.725 175.604 176.300 0.049 0.000 1.145 88 D CA 1.351 55.357 54.000 0.010 0.000 0.958 88 D CB -0.861 39.946 40.800 0.012 0.000 1.117 88 D HN 0.641 nan 8.370 nan 0.000 0.416 89 E N 0.822 121.060 120.200 0.064 0.000 2.179 89 E HA 0.245 4.595 4.350 -0.001 0.000 0.275 89 E C 0.788 177.551 176.600 0.272 0.000 0.945 89 E CA -0.374 56.115 56.400 0.149 0.000 0.792 89 E CB 1.256 31.051 29.700 0.157 0.000 1.125 89 E HN 0.145 nan 8.360 nan 0.000 0.397 90 D N 1.238 121.809 120.400 0.284 0.000 2.358 90 D HA -0.035 4.604 4.640 -0.001 0.000 0.224 90 D C 0.201 176.742 176.300 0.403 0.000 1.123 90 D CA -0.011 54.199 54.000 0.351 0.000 0.833 90 D CB 0.205 41.140 40.800 0.226 0.000 0.946 90 D HN 0.450 nan 8.370 nan 0.000 0.505 91 Q N -1.785 118.288 119.800 0.454 0.000 2.630 91 Q HA 0.725 5.065 4.340 -0.001 0.000 0.295 91 Q C -1.958 174.322 176.000 0.466 0.000 0.944 91 Q CA -1.436 54.653 55.803 0.477 0.000 0.766 91 Q CB 1.507 30.558 28.738 0.522 0.000 1.471 91 Q HN -0.002 nan 8.270 nan 0.000 0.416 92 A N 0.700 123.742 122.820 0.371 0.000 2.498 92 A HA 0.693 5.012 4.320 -0.001 0.000 0.298 92 A C -2.286 175.265 177.584 -0.055 0.000 1.075 92 A CA -0.593 51.532 52.037 0.146 0.000 0.714 92 A CB 1.666 20.732 19.000 0.110 0.000 1.299 92 A HN 0.669 nan 8.150 nan 0.000 0.407 93 Y N 0.817 120.893 120.300 -0.372 0.000 2.335 93 Y HA 0.694 5.243 4.550 -0.001 0.000 0.338 93 Y C -1.659 173.890 175.900 -0.585 0.000 0.977 93 Y CA -1.349 56.433 58.100 -0.531 0.000 1.114 93 Y CB 1.203 39.363 38.460 -0.499 0.000 1.182 93 Y HN 0.474 nan 8.280 nan 0.000 0.463 94 F N 8.597 128.048 119.950 -0.833 0.000 2.347 94 F HA 0.375 4.901 4.527 -0.001 0.000 0.366 94 F C -1.610 173.678 175.800 -0.852 0.000 1.107 94 F CA -2.124 55.552 58.000 -0.540 0.000 1.058 94 F CB 1.367 40.303 39.000 -0.108 0.000 1.236 94 F HN 0.458 nan 8.300 nan 0.000 0.456 95 P HA -0.230 nan 4.420 nan 0.000 0.218 95 P C 1.866 179.072 177.300 -0.156 0.000 1.149 95 P CA 1.275 64.207 63.100 -0.280 0.000 0.817 95 P CB 0.088 31.802 31.700 0.023 0.000 0.785 96 F N 0.151 119.908 119.950 -0.321 0.000 2.171 96 F HA -0.089 4.437 4.527 -0.001 0.000 0.300 96 F C 1.639 177.070 175.800 -0.615 0.000 1.090 96 F CA 1.417 59.124 58.000 -0.487 0.000 1.293 96 F CB -0.585 38.003 39.000 -0.687 0.000 1.013 96 F HN -0.277 nan 8.300 nan 0.000 0.486 97 F N -0.018 119.753 119.950 -0.299 0.000 2.749 97 F HA 0.178 4.705 4.527 -0.001 0.000 0.300 97 F C 0.926 176.567 175.800 -0.264 0.000 1.103 97 F CA 0.124 57.892 58.000 -0.388 0.000 1.342 97 F CB -1.253 37.515 39.000 -0.385 0.000 1.098 97 F HN -0.078 nan 8.300 nan 0.000 0.586 98 N N 1.279 119.885 118.700 -0.156 0.000 2.669 98 N HA -0.197 4.543 4.740 -0.001 0.000 0.266 98 N C -0.828 174.657 175.510 -0.042 0.000 1.024 98 N CA 0.718 53.715 53.050 -0.090 0.000 0.766 98 N CB -0.788 37.720 38.487 0.035 0.000 0.898 98 N HN 0.386 nan 8.380 nan 0.000 0.548 99 A N 1.338 124.023 122.820 -0.224 0.000 2.515 99 A HA 0.666 4.986 4.320 -0.001 0.000 0.298 99 A C -1.318 176.131 177.584 -0.225 0.000 1.059 99 A CA -0.620 51.366 52.037 -0.085 0.000 0.698 99 A CB 1.034 20.041 19.000 0.012 0.000 1.289 99 A HN 0.244 nan 8.150 nan 0.000 0.404 100 Y N 1.023 121.258 120.300 -0.109 0.000 2.361 100 Y HA 0.608 5.157 4.550 -0.001 0.000 0.332 100 Y C 0.929 176.613 175.900 -0.359 0.000 1.101 100 Y CA 0.214 58.050 58.100 -0.441 0.000 1.137 100 Y CB 2.216 39.932 38.460 -1.241 0.000 1.207 100 Y HN 0.806 nan 8.280 nan 0.000 0.463 101 S N 1.447 117.170 115.700 0.038 0.000 2.569 101 S HA 0.872 5.341 4.470 -0.001 0.000 0.280 101 S C -0.841 173.932 174.600 0.288 0.000 1.111 101 S CA -0.856 57.464 58.200 0.199 0.000 0.887 101 S CB 1.093 64.353 63.200 0.099 0.000 1.095 101 S HN 0.946 nan 8.310 nan 0.000 0.476 102 C N 0.067 119.385 119.300 0.030 0.000 3.080 102 C HA 0.980 5.440 4.460 -0.001 0.000 0.307 102 C C -1.945 172.821 174.990 -0.372 0.000 1.311 102 C CA -0.912 58.099 59.018 -0.013 0.000 1.533 102 C CB -0.050 27.744 27.740 0.090 0.000 1.970 102 C HN 0.918 nan 8.230 nan 0.000 0.467 103 Y N -0.410 119.870 120.300 -0.033 0.000 2.513 103 Y HA 0.796 5.345 4.550 -0.001 0.000 0.340 103 Y C -0.171 175.766 175.900 0.062 0.000 1.055 103 Y CA -0.858 57.230 58.100 -0.020 0.000 1.020 103 Y CB 1.843 40.235 38.460 -0.112 0.000 1.301 103 Y HN 0.837 nan 8.280 nan 0.000 0.453 104 V N 1.477 121.531 119.914 0.233 0.000 3.114 104 V HA 0.500 4.619 4.120 -0.001 0.000 0.308 104 V C -1.375 174.810 176.094 0.152 0.000 1.168 104 V CA -0.754 61.659 62.300 0.188 0.000 1.015 104 V CB 2.404 34.333 31.823 0.177 0.000 1.050 104 V HN 0.862 nan 8.190 nan 0.000 0.433 105 E N 2.324 122.578 120.200 0.089 0.000 2.216 105 E HA 0.407 4.756 4.350 -0.001 0.000 0.279 105 E C -1.058 175.446 176.600 -0.160 0.000 0.997 105 E CA -0.663 55.741 56.400 0.005 0.000 0.817 105 E CB 1.228 30.925 29.700 -0.005 0.000 1.096 105 E HN 0.858 nan 8.360 nan 0.000 0.393 106 D N 3.217 123.451 120.400 -0.277 0.000 2.451 106 D HA 0.157 4.796 4.640 -0.001 0.000 0.259 106 D C -1.905 174.068 176.300 -0.545 0.000 1.201 106 D CA -1.845 51.689 54.000 -0.775 0.000 1.028 106 D CB 0.111 40.483 40.800 -0.714 0.000 1.095 106 D HN 0.144 nan 8.370 nan 0.000 0.539 107 P HA 0.011 nan 4.420 nan 0.000 0.225 107 P C 0.676 177.869 177.300 -0.178 0.000 1.148 107 P CA 0.993 63.903 63.100 -0.317 0.000 0.779 107 P CB 0.162 31.704 31.700 -0.263 0.000 0.780 108 S N -2.020 113.590 115.700 -0.149 0.000 2.548 108 S HA 0.296 4.766 4.470 -0.001 0.000 0.215 108 S C 1.573 176.150 174.600 -0.038 0.000 0.976 108 S CA 0.561 58.725 58.200 -0.060 0.000 0.908 108 S CB -0.300 62.897 63.200 -0.004 0.000 0.781 108 S HN 0.303 nan 8.310 nan 0.000 0.519 109 G N 2.364 111.124 108.800 -0.067 0.000 2.141 109 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.242 109 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.242 109 G C -0.210 174.726 174.900 0.061 0.000 0.982 109 G CA -0.469 44.591 45.100 -0.065 0.000 0.662 109 G HN 0.428 nan 8.290 nan 0.000 0.527 110 N N 0.203 118.989 118.700 0.144 0.000 2.454 110 N HA 0.220 4.960 4.740 -0.001 0.000 0.254 110 N C 0.685 176.297 175.510 0.170 0.000 1.228 110 N CA 0.356 53.557 53.050 0.252 0.000 0.900 110 N CB 0.555 39.206 38.487 0.274 0.000 1.089 110 N HN 0.358 nan 8.380 nan 0.000 0.449 111 I N 3.211 123.886 120.570 0.174 0.000 2.291 111 I HA 0.133 4.302 4.170 -0.001 0.000 0.292 111 I C 0.059 176.202 176.117 0.044 0.000 1.064 111 I CA -0.330 61.045 61.300 0.124 0.000 1.269 111 I CB 0.365 38.442 38.000 0.129 0.000 1.418 111 I HN 0.155 nan 8.210 nan 0.000 0.485 112 I N 6.681 127.315 120.570 0.106 0.000 2.291 112 I HA 0.261 4.430 4.170 -0.001 0.000 0.290 112 I C 0.320 176.454 176.117 0.027 0.000 1.050 112 I CA -0.154 61.201 61.300 0.092 0.000 1.245 112 I CB 0.757 38.878 38.000 0.202 0.000 1.405 112 I HN 0.653 nan 8.210 nan 0.000 0.478 113 E N 7.155 127.282 120.200 -0.122 0.000 2.179 113 E HA 0.529 4.879 4.350 -0.001 0.000 0.275 113 E C -1.357 175.140 176.600 -0.171 0.000 0.945 113 E CA -0.682 55.520 56.400 -0.332 0.000 0.792 113 E CB 1.647 31.039 29.700 -0.512 0.000 1.125 113 E HN 0.480 nan 8.360 nan 0.000 0.397 114 L N 5.821 126.962 121.223 -0.137 0.000 2.289 114 L HA 0.508 4.848 4.340 -0.001 0.000 0.285 114 L C 0.000 176.881 176.870 0.018 0.000 1.049 114 L CA -0.719 54.119 54.840 -0.003 0.000 0.804 114 L CB 1.223 43.315 42.059 0.054 0.000 1.195 114 L HN 0.590 nan 8.230 nan 0.000 0.428 115 I N 2.333 122.926 120.570 0.039 0.000 2.418 115 I HA 0.270 4.440 4.170 -0.001 0.000 0.287 115 I C -0.339 175.844 176.117 0.110 0.000 1.008 115 I CA -0.013 61.319 61.300 0.052 0.000 1.104 115 I CB 1.852 39.816 38.000 -0.060 0.000 1.264 115 I HN 0.537 nan 8.210 nan 0.000 0.438 116 S N 7.861 123.667 115.700 0.177 0.000 2.488 116 S HA 0.467 4.937 4.470 -0.001 0.000 0.310 116 S C -0.201 174.477 174.600 0.131 0.000 1.093 116 S CA -0.750 57.562 58.200 0.186 0.000 1.129 116 S CB 0.109 63.502 63.200 0.322 0.000 0.989 116 S HN 0.633 nan 8.310 nan 0.000 0.479 117 R N 3.295 123.847 120.500 0.086 0.000 2.316 117 R HA 0.185 4.524 4.340 -0.001 0.000 0.314 117 R C 0.996 177.350 176.300 0.090 0.000 1.069 117 R CA -0.521 55.622 56.100 0.072 0.000 0.959 117 R CB 0.460 30.789 30.300 0.049 0.000 0.987 117 R HN 0.598 nan 8.270 nan 0.000 0.446 118 Q N 1.649 121.517 119.800 0.113 0.000 2.230 118 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 118 Q C 0.903 176.951 176.000 0.081 0.000 0.963 118 Q CA 1.555 57.434 55.803 0.126 0.000 0.866 118 Q CB 0.367 29.214 28.738 0.182 0.000 0.931 118 Q HN 0.658 nan 8.270 nan 0.000 0.452 119 Q N -1.670 118.168 119.800 0.062 0.000 2.245 119 Q HA 0.291 4.630 4.340 -0.001 0.000 0.250 119 Q C 0.545 176.565 176.000 0.033 0.000 0.830 119 Q CA 0.344 56.172 55.803 0.042 0.000 0.950 119 Q CB 0.994 29.752 28.738 0.034 0.000 1.124 119 Q HN 0.147 nan 8.270 nan 0.000 0.502 120 A N 0.652 123.497 122.820 0.041 0.000 2.577 120 A HA 0.657 4.977 4.320 -0.001 0.000 0.280 120 A C 0.147 177.751 177.584 0.033 0.000 1.331 120 A CA 0.081 52.142 52.037 0.039 0.000 0.935 120 A CB 0.150 19.186 19.000 0.060 0.000 1.082 120 A HN 0.185 nan 8.150 nan 0.000 0.525 121 A N 0.526 123.362 122.820 0.028 0.000 2.556 121 A HA 0.821 5.140 4.320 -0.001 0.000 0.294 121 A C -3.093 174.493 177.584 0.003 0.000 1.091 121 A CA -1.555 50.493 52.037 0.018 0.000 0.704 121 A CB 1.051 20.069 19.000 0.030 0.000 1.300 121 A HN 0.138 nan 8.150 nan 0.000 0.406 122 P HA 0.368 nan 4.420 nan 0.000 0.274 122 P C -0.645 176.623 177.300 -0.053 0.000 1.237 122 P CA -0.149 62.935 63.100 -0.026 0.000 0.793 122 P CB 0.824 32.506 31.700 -0.030 0.000 0.977 123 V N 2.998 122.881 119.914 -0.053 0.000 2.383 123 V HA 0.203 4.322 4.120 -0.001 0.000 0.275 123 V C 0.471 176.507 176.094 -0.097 0.000 1.036 123 V CA -0.325 61.926 62.300 -0.081 0.000 0.889 123 V CB 0.440 32.238 31.823 -0.041 0.000 0.985 123 V HN 0.327 nan 8.190 nan 0.000 0.459 124 L N 4.349 125.462 121.223 -0.183 0.000 2.294 124 L HA 0.446 4.786 4.340 -0.001 0.000 0.283 124 L C -0.095 176.747 176.870 -0.046 0.000 1.015 124 L CA -0.525 54.243 54.840 -0.120 0.000 0.831 124 L CB 1.504 43.481 42.059 -0.137 0.000 1.217 124 L HN 0.520 nan 8.230 nan 0.000 0.420 125 D N 5.595 125.999 120.400 0.007 0.000 2.551 125 D HA 0.209 4.849 4.640 -0.001 0.000 0.223 125 D C -0.374 175.969 176.300 0.072 0.000 1.144 125 D CA 0.088 54.113 54.000 0.043 0.000 1.025 125 D CB 0.141 40.956 40.800 0.024 0.000 1.085 125 D HN 0.579 nan 8.370 nan 0.000 0.506 126 K N 0.389 120.873 120.400 0.140 0.000 2.642 126 K HA 0.550 4.869 4.320 -0.001 0.000 0.290 126 K C -3.240 173.462 176.600 0.169 0.000 1.006 126 K CA -1.597 54.763 56.287 0.121 0.000 0.869 126 K CB 0.494 33.043 32.500 0.083 0.000 1.499 126 K HN -0.207 nan 8.250 nan 0.000 0.403 127 P HA 0.124 nan 4.420 nan 0.000 0.271 127 P C -1.034 176.170 177.300 -0.159 0.000 1.218 127 P CA -0.299 62.790 63.100 -0.019 0.000 0.780 127 P CB 0.216 31.901 31.700 -0.025 0.000 0.901 128 F N 2.523 122.161 119.950 -0.520 0.000 2.459 128 F HA 0.394 4.921 4.527 -0.000 0.000 0.346 128 F C 0.528 176.090 175.800 -0.397 0.000 1.128 128 F CA 0.963 58.557 58.000 -0.677 0.000 1.268 128 F CB 0.524 39.052 39.000 -0.786 0.000 1.161 128 F HN 0.480 nan 8.300 nan 0.000 0.583 129 S N 3.318 118.152 115.700 -1.443 0.000 2.661 129 S HA 0.617 5.086 4.470 -0.001 0.000 0.268 129 S C 0.218 173.917 174.600 -1.502 0.000 1.162 129 S CA -0.457 57.060 58.200 -1.138 0.000 0.817 129 S CB 0.696 63.609 63.200 -0.479 0.000 1.141 129 S HN 1.090 nan 8.310 nan 0.000 0.477 130 A N 0.648 122.926 122.820 -0.904 0.000 2.024 130 A HA -0.056 4.264 4.320 -0.001 0.000 0.220 130 A C 1.384 178.685 177.584 -0.471 0.000 1.164 130 A CA 2.040 53.704 52.037 -0.622 0.000 0.643 130 A CB -1.186 17.796 19.000 -0.030 0.000 0.806 130 A HN 0.792 nan 8.150 nan 0.000 0.451 131 D N -0.376 119.822 120.400 -0.337 0.000 2.371 131 D HA -0.055 4.585 4.640 -0.001 0.000 0.221 131 D C 1.096 177.232 176.300 -0.274 0.000 0.986 131 D CA 0.669 54.550 54.000 -0.198 0.000 0.899 131 D CB -0.010 40.746 40.800 -0.072 0.000 0.902 131 D HN 0.424 nan 8.370 nan 0.000 0.530 132 Q N 0.002 119.529 119.800 -0.455 0.000 2.198 132 Q HA 0.203 4.543 4.340 -0.001 0.000 0.209 132 Q C 0.478 176.379 176.000 -0.165 0.000 0.848 132 Q CA -0.190 55.438 55.803 -0.292 0.000 0.974 132 Q CB 0.715 29.281 28.738 -0.287 0.000 1.115 132 Q HN 0.330 nan 8.270 nan 0.000 0.494 133 L N 1.099 122.183 121.223 -0.232 0.000 2.455 133 L HA 0.086 4.425 4.340 -0.001 0.000 0.272 133 L C 1.395 178.229 176.870 -0.060 0.000 1.174 133 L CA -0.004 54.786 54.840 -0.083 0.000 0.869 133 L CB 0.464 42.451 42.059 -0.120 0.000 1.130 133 L HN 0.057 nan 8.230 nan 0.000 0.474 134 L N 1.969 123.187 121.223 -0.007 0.000 2.286 134 L HA 0.148 4.487 4.340 -0.001 0.000 0.203 134 L C 0.702 177.553 176.870 -0.031 0.000 1.068 134 L CA 0.409 55.239 54.840 -0.016 0.000 0.811 134 L CB 0.126 42.190 42.059 0.008 0.000 0.989 134 L HN 0.874 nan 8.230 nan 0.000 0.467 135 S N -1.644 114.040 115.700 -0.027 0.000 2.688 135 S HA 0.340 4.810 4.470 -0.001 0.000 0.266 135 S C -0.939 173.641 174.600 -0.032 0.000 1.061 135 S CA -0.958 57.220 58.200 -0.038 0.000 0.844 135 S CB 0.776 63.954 63.200 -0.036 0.000 1.103 135 S HN -0.000 nan 8.310 nan 0.000 0.471 136 I N 1.987 122.530 120.570 -0.045 0.000 2.471 136 I HA 0.407 4.576 4.170 -0.001 0.000 0.286 136 I C 1.526 177.624 176.117 -0.032 0.000 1.079 136 I CA 0.176 61.451 61.300 -0.042 0.000 1.398 136 I CB 0.901 38.864 38.000 -0.061 0.000 1.403 136 I HN 1.013 nan 8.210 nan 0.000 0.530 137 G N 5.409 114.195 108.800 -0.024 0.000 2.719 137 G HA2 0.155 4.115 3.960 -0.001 0.000 0.211 137 G HA3 0.155 4.115 3.960 -0.001 0.000 0.211 137 G C 0.347 175.246 174.900 -0.002 0.000 1.140 137 G CA 0.092 45.179 45.100 -0.020 0.000 0.790 137 G HN 0.623 nan 8.290 nan 0.000 0.529 138 E N -0.826 119.383 120.200 0.015 0.000 2.343 138 E HA 0.557 4.906 4.350 -0.001 0.000 0.278 138 E C -2.017 174.649 176.600 0.110 0.000 0.910 138 E CA -0.743 55.708 56.400 0.085 0.000 0.757 138 E CB 2.989 32.766 29.700 0.129 0.000 1.218 138 E HN 0.053 nan 8.360 nan 0.000 0.435 139 I N 2.286 122.937 120.570 0.135 0.000 2.722 139 I HA 0.223 4.392 4.170 -0.001 0.000 0.295 139 I C -1.420 174.800 176.117 0.171 0.000 1.161 139 I CA -0.646 60.729 61.300 0.126 0.000 1.032 139 I CB 1.829 39.849 38.000 0.032 0.000 1.244 139 I HN 0.511 nan 8.210 nan 0.000 0.421 140 N N 7.737 126.547 118.700 0.183 0.000 2.530 140 N HA 0.185 4.925 4.740 -0.001 0.000 0.273 140 N C -1.071 174.565 175.510 0.209 0.000 1.173 140 N CA -0.176 53.018 53.050 0.240 0.000 0.967 140 N CB 1.582 40.248 38.487 0.297 0.000 1.109 140 N HN 0.449 nan 8.380 nan 0.000 0.453 141 I N 2.177 122.865 120.570 0.197 0.000 2.503 141 I HA 0.117 4.287 4.170 -0.001 0.000 0.277 141 I C -0.118 176.081 176.117 0.138 0.000 1.078 141 I CA -0.373 61.015 61.300 0.147 0.000 1.184 141 I CB 0.117 38.184 38.000 0.110 0.000 1.353 141 I HN 0.422 nan 8.210 nan 0.000 0.490 142 T N 3.789 118.431 114.554 0.146 0.000 2.727 142 T HA 0.350 4.700 4.350 -0.001 0.000 0.298 142 T C 0.441 175.174 174.700 0.054 0.000 0.942 142 T CA -0.045 62.118 62.100 0.106 0.000 0.997 142 T CB 1.262 70.207 68.868 0.128 0.000 0.917 142 T HN 0.568 nan 8.240 nan 0.000 0.487 143 T N 0.683 115.254 114.554 0.028 0.000 2.906 143 T HA 0.406 4.756 4.350 -0.001 0.000 0.295 143 T C 1.241 175.937 174.700 -0.005 0.000 1.061 143 T CA -0.644 61.465 62.100 0.015 0.000 1.000 143 T CB 1.242 70.123 68.868 0.021 0.000 1.103 143 T HN 0.426 nan 8.240 nan 0.000 0.486 144 S N 1.699 117.394 115.700 -0.009 0.000 2.562 144 S HA 0.174 4.643 4.470 -0.001 0.000 0.221 144 S C 0.262 174.853 174.600 -0.014 0.000 0.975 144 S CA 0.009 58.199 58.200 -0.016 0.000 0.918 144 S CB 0.011 63.201 63.200 -0.017 0.000 0.772 144 S HN 0.701 nan 8.310 nan 0.000 0.531 145 D N 0.416 120.811 120.400 -0.008 0.000 2.337 145 D HA 0.256 4.896 4.640 -0.001 0.000 0.238 145 D C 0.576 176.873 176.300 -0.004 0.000 1.331 145 D CA -0.321 53.674 54.000 -0.008 0.000 0.967 145 D CB 1.378 42.175 40.800 -0.005 0.000 1.382 145 D HN -0.061 nan 8.370 nan 0.000 0.549 146 V N 2.943 122.851 119.914 -0.010 0.000 2.358 146 V HA -0.149 3.971 4.120 -0.001 0.000 0.246 146 V C 2.341 178.433 176.094 -0.003 0.000 1.047 146 V CA 1.918 64.214 62.300 -0.007 0.000 1.035 146 V CB -0.187 31.624 31.823 -0.020 0.000 0.658 146 V HN 0.576 nan 8.190 nan 0.000 0.452 147 E N -0.078 120.118 120.200 -0.007 0.000 2.051 147 E HA -0.302 4.047 4.350 -0.001 0.000 0.192 147 E C 2.311 178.912 176.600 0.001 0.000 0.991 147 E CA 1.630 58.027 56.400 -0.004 0.000 0.799 147 E CB -0.150 29.546 29.700 -0.007 0.000 0.748 147 E HN 0.677 nan 8.360 nan 0.000 0.449 148 Q N 0.054 119.855 119.800 0.000 0.000 2.061 148 Q HA -0.213 4.127 4.340 -0.001 0.000 0.204 148 Q C 2.085 178.089 176.000 0.007 0.000 0.984 148 Q CA 1.632 57.437 55.803 0.003 0.000 0.846 148 Q CB -0.227 28.512 28.738 0.002 0.000 0.902 148 Q HN 0.345 nan 8.270 nan 0.000 0.421 149 A N 0.836 123.662 122.820 0.010 0.000 1.902 149 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 149 A C 2.303 179.899 177.584 0.019 0.000 1.181 149 A CA 1.831 53.877 52.037 0.016 0.000 0.623 149 A CB -1.034 17.979 19.000 0.021 0.000 0.818 149 A HN 0.581 nan 8.150 nan 0.000 0.443 150 A N -1.078 121.753 122.820 0.018 0.000 1.902 150 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 150 A C 2.309 179.903 177.584 0.018 0.000 1.181 150 A CA 2.317 54.367 52.037 0.021 0.000 0.623 150 A CB -1.282 17.729 19.000 0.018 0.000 0.818 150 A HN 0.438 nan 8.150 nan 0.000 0.443 151 T N -0.327 114.235 114.554 0.012 0.000 2.746 151 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 151 T C 2.062 176.768 174.700 0.010 0.000 1.039 151 T CA 1.595 63.701 62.100 0.010 0.000 1.142 151 T CB -0.223 68.649 68.868 0.007 0.000 0.866 151 T HN 0.519 nan 8.240 nan 0.000 0.444 152 R N 0.427 120.933 120.500 0.010 0.000 2.092 152 R HA 0.113 4.453 4.340 -0.001 0.000 0.231 152 R C 2.468 178.775 176.300 0.010 0.000 1.119 152 R CA 0.854 56.959 56.100 0.009 0.000 0.970 152 R CB -0.496 29.810 30.300 0.009 0.000 0.864 152 R HN 0.348 nan 8.270 nan 0.000 0.440 153 L N 0.838 122.070 121.223 0.015 0.000 2.083 153 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 153 L C 2.643 179.520 176.870 0.012 0.000 1.083 153 L CA 1.413 56.262 54.840 0.015 0.000 0.752 153 L CB -0.369 41.704 42.059 0.025 0.000 0.899 153 L HN 0.162 nan 8.230 nan 0.000 0.433 154 K N 0.070 120.479 120.400 0.014 0.000 2.057 154 K HA -0.192 4.128 4.320 -0.001 0.000 0.206 154 K C 2.094 178.699 176.600 0.008 0.000 1.050 154 K CA 1.257 57.551 56.287 0.012 0.000 0.935 154 K CB 0.033 32.542 32.500 0.015 0.000 0.715 154 K HN 0.338 nan 8.250 nan 0.000 0.439 155 Q N -0.572 119.232 119.800 0.007 0.000 2.291 155 Q HA -0.071 4.269 4.340 -0.001 0.000 0.206 155 Q C 1.512 177.513 176.000 0.002 0.000 0.976 155 Q CA 1.122 56.927 55.803 0.004 0.000 0.875 155 Q CB 0.085 28.825 28.738 0.004 0.000 0.927 155 Q HN 0.342 nan 8.270 nan 0.000 0.450 156 A N 0.398 123.219 122.820 0.002 0.000 2.251 156 A HA -0.000 4.319 4.320 -0.001 0.000 0.209 156 A C 0.058 177.640 177.584 -0.004 0.000 1.187 156 A CA 0.167 52.203 52.037 -0.002 0.000 0.823 156 A CB 0.098 19.097 19.000 -0.001 0.000 0.846 156 A HN 0.392 nan 8.150 nan 0.000 0.486 157 E N -2.014 118.185 120.200 -0.002 0.000 3.057 157 E HA -0.165 4.185 4.350 -0.001 0.000 0.296 157 E C -1.018 175.577 176.600 -0.008 0.000 0.943 157 E CA 0.162 56.559 56.400 -0.004 0.000 0.965 157 E CB -1.919 27.777 29.700 -0.007 0.000 1.485 157 E HN 0.444 nan 8.360 nan 0.000 0.417 158 L N 1.214 122.435 121.223 -0.005 0.000 2.399 158 L HA 0.352 4.691 4.340 -0.001 0.000 0.266 158 L C -1.749 175.122 176.870 0.002 0.000 1.114 158 L CA -1.671 53.164 54.840 -0.008 0.000 0.804 158 L CB -0.065 41.991 42.059 -0.004 0.000 1.146 158 L HN -0.162 nan 8.230 nan 0.000 0.451 159 P HA 0.133 nan 4.420 nan 0.000 0.275 159 P C -1.153 176.172 177.300 0.042 0.000 1.276 159 P CA 0.038 63.148 63.100 0.017 0.000 0.782 159 P CB 0.621 32.326 31.700 0.008 0.000 0.851 160 V N 5.235 125.175 119.914 0.042 0.000 2.623 160 V HA 0.257 4.377 4.120 -0.001 0.000 0.304 160 V C 0.226 176.348 176.094 0.047 0.000 1.054 160 V CA -0.644 61.687 62.300 0.052 0.000 0.882 160 V CB 2.360 34.207 31.823 0.040 0.000 1.002 160 V HN 0.335 nan 8.190 nan 0.000 0.424 161 K N 4.991 125.424 120.400 0.056 0.000 2.244 161 K HA 0.445 4.764 4.320 -0.001 0.000 0.263 161 K C 0.791 177.410 176.600 0.032 0.000 1.103 161 K CA -0.342 55.971 56.287 0.044 0.000 0.966 161 K CB 1.119 33.651 32.500 0.053 0.000 1.429 161 K HN 0.557 nan 8.250 nan 0.000 0.434 162 L N 1.837 123.074 121.223 0.023 0.000 2.127 162 L HA -0.248 4.092 4.340 -0.001 0.000 0.211 162 L C 2.046 178.921 176.870 0.009 0.000 1.089 162 L CA 1.430 56.279 54.840 0.015 0.000 0.757 162 L CB -0.298 41.768 42.059 0.012 0.000 0.899 162 L HN 0.706 nan 8.230 nan 0.000 0.434 163 D N -0.836 119.570 120.400 0.009 0.000 2.348 163 D HA -0.210 4.430 4.640 -0.001 0.000 0.216 163 D C 1.513 177.813 176.300 0.000 0.000 0.970 163 D CA 0.732 54.734 54.000 0.004 0.000 0.889 163 D CB -0.044 40.760 40.800 0.006 0.000 0.912 163 D HN 0.497 nan 8.370 nan 0.000 0.524 164 Q N -0.168 119.635 119.800 0.004 0.000 2.282 164 Q HA 0.160 4.500 4.340 -0.001 0.000 0.206 164 Q C 0.338 176.328 176.000 -0.017 0.000 0.878 164 Q CA -0.341 55.460 55.803 -0.004 0.000 0.944 164 Q CB 1.036 29.779 28.738 0.008 0.000 1.100 164 Q HN 0.250 nan 8.270 nan 0.000 0.509 165 I N 2.500 123.063 120.570 -0.012 0.000 2.598 165 I HA -0.013 4.157 4.170 -0.001 0.000 0.284 165 I C 0.308 176.404 176.117 -0.036 0.000 1.140 165 I CA 0.477 61.764 61.300 -0.021 0.000 1.420 165 I CB 0.467 38.462 38.000 -0.009 0.000 1.387 165 I HN 0.046 nan 8.210 nan 0.000 0.553 166 E N 9.010 129.176 120.200 -0.056 0.000 2.055 166 E HA 0.265 4.614 4.350 -0.001 0.000 0.274 166 E C -1.770 174.793 176.600 -0.062 0.000 0.949 166 E CA -1.775 54.587 56.400 -0.064 0.000 0.775 166 E CB 1.323 30.970 29.700 -0.088 0.000 1.097 166 E HN 0.320 nan 8.360 nan 0.000 0.404 167 P HA -0.079 nan 4.420 nan 0.000 0.222 167 P C 0.675 177.944 177.300 -0.053 0.000 1.147 167 P CA 0.861 63.935 63.100 -0.043 0.000 0.790 167 P CB 0.452 32.133 31.700 -0.033 0.000 0.780 168 A N -1.245 121.538 122.820 -0.062 0.000 2.423 168 A HA 0.557 4.877 4.320 -0.001 0.000 0.246 168 A C 1.011 178.540 177.584 -0.092 0.000 1.278 168 A CA 0.296 52.292 52.037 -0.069 0.000 0.903 168 A CB -0.296 18.668 19.000 -0.060 0.000 0.997 168 A HN 0.264 nan 8.150 nan 0.000 0.510 169 G N -1.209 107.528 108.800 -0.106 0.000 2.798 169 G HA2 0.516 4.476 3.960 -0.001 0.000 0.286 169 G HA3 0.516 4.476 3.960 -0.001 0.000 0.286 169 G C -1.288 173.510 174.900 -0.169 0.000 1.389 169 G CA -0.675 44.340 45.100 -0.142 0.000 0.894 169 G HN 0.212 nan 8.290 nan 0.000 0.488 170 L N 0.966 122.051 121.223 -0.231 0.000 2.349 170 L HA 0.445 4.785 4.340 -0.001 0.000 0.275 170 L C -0.355 176.296 176.870 -0.365 0.000 1.115 170 L CA -0.557 54.115 54.840 -0.281 0.000 0.820 170 L CB 0.684 42.538 42.059 -0.341 0.000 1.135 170 L HN 0.431 nan 8.230 nan 0.000 0.445 171 N N 4.790 123.324 118.700 -0.276 0.000 2.346 171 N HA 0.301 5.040 4.740 -0.001 0.000 0.289 171 N C -1.507 173.957 175.510 -0.077 0.000 1.027 171 N CA -0.391 52.528 53.050 -0.218 0.000 0.864 171 N CB 1.445 39.891 38.487 -0.068 0.000 1.370 171 N HN 0.298 nan 8.380 nan 0.000 0.481 172 F N 2.267 122.287 119.950 0.116 0.000 2.390 172 F HA 0.434 4.961 4.527 -0.001 0.000 0.361 172 F C 0.784 176.812 175.800 0.380 0.000 1.124 172 F CA -0.514 57.659 58.000 0.288 0.000 1.149 172 F CB 0.377 39.572 39.000 0.324 0.000 1.160 172 F HN 0.205 nan 8.300 nan 0.000 0.501 173 I N 3.485 124.375 120.570 0.533 0.000 2.354 173 I HA 0.705 4.875 4.170 -0.001 0.000 0.286 173 I C 0.448 176.694 176.117 0.215 0.000 1.007 173 I CA -0.133 61.363 61.300 0.327 0.000 1.167 173 I CB 0.983 39.092 38.000 0.181 0.000 1.320 173 I HN 0.742 nan 8.210 nan 0.000 0.458 174 G N 4.754 113.584 108.800 0.051 0.000 2.350 174 G HA2 0.235 4.195 3.960 -0.001 0.000 0.276 174 G HA3 0.235 4.195 3.960 -0.001 0.000 0.276 174 G C -2.266 172.258 174.900 -0.628 0.000 1.313 174 G CA -0.465 44.363 45.100 -0.453 0.000 0.903 174 G HN 0.491 nan 8.290 nan 0.000 0.490 175 D N -1.624 118.200 120.400 -0.961 0.000 2.710 175 D HA 0.498 5.137 4.640 -0.001 0.000 0.276 175 D C 0.725 176.807 176.300 -0.364 0.000 1.267 175 D CA 0.447 54.180 54.000 -0.446 0.000 0.772 175 D CB 1.120 41.831 40.800 -0.149 0.000 1.299 175 D HN 0.835 nan 8.370 nan 0.000 0.421 176 Q N -0.545 119.236 119.800 -0.033 0.000 1.959 176 Q HA -0.290 4.050 4.340 -0.001 0.000 0.375 176 Q C -0.228 175.825 176.000 0.088 0.000 0.685 176 Q CA 2.273 58.087 55.803 0.018 0.000 0.942 176 Q CB -1.289 27.424 28.738 -0.041 0.000 2.698 176 Q HN 0.734 nan 8.270 nan 0.000 0.782 177 D N 0.253 120.652 120.400 -0.003 0.000 2.431 177 D HA 0.343 4.983 4.640 -0.001 0.000 0.213 177 D C -0.223 176.077 176.300 -0.001 0.000 1.130 177 D CA 0.018 54.038 54.000 0.034 0.000 0.834 177 D CB 0.316 41.121 40.800 0.008 0.000 0.985 177 D HN 0.137 nan 8.370 nan 0.000 0.504 178 L N 0.361 121.503 121.223 -0.135 0.000 2.439 178 L HA 0.616 4.955 4.340 -0.001 0.000 0.270 178 L C -2.075 174.570 176.870 -0.375 0.000 0.972 178 L CA -0.766 53.987 54.840 -0.145 0.000 0.836 178 L CB 1.502 43.479 42.059 -0.137 0.000 1.255 178 L HN -0.172 nan 8.230 nan 0.000 0.404 179 F N 4.946 124.867 119.950 -0.049 0.000 2.547 179 F HA 0.580 5.107 4.527 -0.001 0.000 0.316 179 F C -0.510 175.330 175.800 0.066 0.000 1.121 179 F CA -0.635 57.382 58.000 0.028 0.000 0.911 179 F CB 1.966 40.964 39.000 -0.004 0.000 1.179 179 F HN 0.222 nan 8.300 nan 0.000 0.443 180 L N 4.314 125.692 121.223 0.257 0.000 2.292 180 L HA 0.373 4.712 4.340 -0.001 0.000 0.284 180 L C -0.780 176.274 176.870 0.308 0.000 1.065 180 L CA -0.883 54.089 54.840 0.219 0.000 0.806 180 L CB 0.818 42.961 42.059 0.140 0.000 1.175 180 L HN 0.375 nan 8.230 nan 0.000 0.431 181 L N 5.001 126.395 121.223 0.286 0.000 2.352 181 L HA 0.309 4.649 4.340 -0.001 0.000 0.272 181 L C -0.282 176.715 176.870 0.212 0.000 1.109 181 L CA 0.031 55.058 54.840 0.311 0.000 0.952 181 L CB 0.776 43.047 42.059 0.353 0.000 1.314 181 L HN 0.391 nan 8.230 nan 0.000 0.427 182 L N 2.935 124.240 121.223 0.138 0.000 2.260 182 L HA 0.869 5.208 4.340 -0.001 0.000 0.289 182 L C 0.316 177.196 176.870 0.016 0.000 1.057 182 L CA 0.425 55.315 54.840 0.083 0.000 0.811 182 L CB 0.782 42.884 42.059 0.072 0.000 1.184 182 L HN 0.514 nan 8.230 nan 0.000 0.429 183 G N 4.710 113.518 108.800 0.012 0.000 2.550 183 G HA2 0.499 4.458 3.960 -0.001 0.000 0.293 183 G HA3 0.499 4.458 3.960 -0.001 0.000 0.293 183 G C -3.363 171.515 174.900 -0.037 0.000 1.402 183 G CA -0.753 44.319 45.100 -0.046 0.000 0.784 183 G HN 0.439 nan 8.290 nan 0.000 0.482 184 P HA 0.416 nan 4.420 nan 0.000 0.278 184 P C -2.602 174.656 177.300 -0.071 0.000 1.258 184 P CA -1.391 61.674 63.100 -0.058 0.000 0.811 184 P CB 1.290 32.951 31.700 -0.065 0.000 1.063 185 P HA 0.233 nan 4.420 nan 0.000 0.274 185 P C 0.623 177.883 177.300 -0.067 0.000 1.246 185 P CA 0.370 63.439 63.100 -0.052 0.000 0.795 185 P CB 0.471 32.142 31.700 -0.048 0.000 1.006 186 G N 0.274 109.040 108.800 -0.058 0.000 2.905 186 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.196 186 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.196 186 G C 0.213 175.074 174.900 -0.065 0.000 1.044 186 G CA -0.350 44.718 45.100 -0.052 0.000 0.778 186 G HN 0.753 nan 8.290 nan 0.000 0.474 187 R N 1.361 121.783 120.500 -0.130 0.000 2.428 187 R HA 0.634 4.974 4.340 -0.001 0.000 0.294 187 R C 0.571 176.774 176.300 -0.160 0.000 1.000 187 R CA -0.702 55.309 56.100 -0.148 0.000 0.960 187 R CB 0.714 30.891 30.300 -0.204 0.000 1.076 187 R HN 0.275 nan 8.270 nan 0.000 0.475 188 R N 3.273 123.729 120.500 -0.073 0.000 2.585 188 R HA -0.068 4.272 4.340 -0.001 0.000 0.275 188 R C -0.887 175.404 176.300 -0.015 0.000 1.018 188 R CA 0.230 56.335 56.100 0.007 0.000 1.072 188 R CB 0.452 30.770 30.300 0.031 0.000 0.953 188 R HN 0.512 nan 8.270 nan 0.000 0.419 189 W N 4.646 126.032 121.300 0.144 0.000 2.238 189 W HA 0.130 4.789 4.660 -0.001 0.000 0.321 189 W C 0.209 176.822 176.519 0.156 0.000 1.293 189 W CA -0.431 57.025 57.345 0.185 0.000 1.204 189 W CB 0.370 30.012 29.460 0.304 0.000 1.167 189 W HN 0.412 nan 8.180 nan 0.000 0.553 190 L N 4.632 126.124 121.223 0.448 0.000 2.559 190 L HA -0.056 4.283 4.340 -0.001 0.000 0.282 190 L C 0.377 177.470 176.870 0.371 0.000 1.232 190 L CA 0.868 55.908 54.840 0.333 0.000 0.885 190 L CB -0.489 41.837 42.059 0.445 0.000 1.131 190 L HN 0.645 nan 8.230 nan 0.000 0.498 191 F N 0.528 120.477 119.950 -0.001 0.000 2.748 191 F HA -0.284 4.243 4.527 -0.001 0.000 0.370 191 F C 0.714 176.515 175.800 0.002 0.000 0.620 191 F CA 1.191 59.122 58.000 -0.115 0.000 1.233 191 F CB -1.732 36.935 39.000 -0.555 0.000 1.708 191 F HN 0.604 nan 8.300 nan 0.000 0.298 192 S N -0.858 114.956 115.700 0.191 0.000 2.599 192 S HA 0.506 4.975 4.470 -0.001 0.000 0.287 192 S C 0.697 175.358 174.600 0.103 0.000 1.105 192 S CA -0.482 57.815 58.200 0.162 0.000 0.899 192 S CB 1.885 65.228 63.200 0.238 0.000 1.100 192 S HN 0.214 nan 8.310 nan 0.000 0.482 193 E N 0.837 121.064 120.200 0.045 0.000 2.371 193 E HA 0.073 4.422 4.350 -0.001 0.000 0.194 193 E C 0.070 176.681 176.600 0.018 0.000 1.012 193 E CA 0.344 56.756 56.400 0.020 0.000 0.860 193 E CB 0.226 29.920 29.700 -0.009 0.000 0.811 193 E HN 0.387 nan 8.360 nan 0.000 0.502 194 R N 1.399 121.894 120.500 -0.008 0.000 2.438 194 R HA 0.137 4.476 4.340 -0.001 0.000 0.287 194 R C 0.061 176.491 176.300 0.217 0.000 1.077 194 R CA -0.316 55.740 56.100 -0.073 0.000 1.034 194 R CB 1.106 31.020 30.300 -0.643 0.000 0.993 194 R HN -0.072 nan 8.270 nan 0.000 0.459 195 V N 0.226 120.267 119.914 0.212 0.000 2.644 195 V HA 0.579 4.698 4.120 -0.001 0.000 0.295 195 V C 0.473 176.846 176.094 0.466 0.000 1.053 195 V CA -1.098 61.351 62.300 0.248 0.000 0.987 195 V CB 1.391 33.279 31.823 0.109 0.000 1.006 195 V HN 0.853 nan 8.190 nan 0.000 0.472 196 A N 3.898 126.881 122.820 0.271 0.000 2.524 196 A HA 0.564 4.883 4.320 -0.001 0.000 0.250 196 A C -0.081 177.620 177.584 0.196 0.000 1.078 196 A CA 0.088 52.316 52.037 0.319 0.000 0.761 196 A CB -0.314 18.645 19.000 -0.069 0.000 1.012 196 A HN 1.390 nan 8.150 nan 0.000 0.500 197 V N 4.085 124.100 119.914 0.169 0.000 2.888 197 V HA 0.289 4.409 4.120 -0.001 0.000 0.309 197 V C -0.132 175.775 176.094 -0.311 0.000 1.114 197 V CA -0.494 61.753 62.300 -0.088 0.000 0.940 197 V CB 2.110 33.875 31.823 -0.096 0.000 1.021 197 V HN 0.788 nan 8.190 nan 0.000 0.426 198 I N 4.380 124.743 120.570 -0.344 0.000 2.517 198 I HA 0.253 4.423 4.170 -0.001 0.000 0.285 198 I C -1.001 174.807 176.117 -0.516 0.000 1.106 198 I CA 0.468 61.599 61.300 -0.283 0.000 1.402 198 I CB 0.083 37.992 38.000 -0.151 0.000 1.399 198 I HN 0.486 nan 8.210 nan 0.000 0.535 199 Y N 7.205 127.495 120.300 -0.016 0.000 2.512 199 Y HA 0.467 5.016 4.550 -0.001 0.000 0.348 199 Y C -2.194 173.788 175.900 0.137 0.000 0.990 199 Y CA -2.796 55.308 58.100 0.007 0.000 1.033 199 Y CB 1.403 39.780 38.460 -0.139 0.000 1.259 199 Y HN 0.398 nan 8.280 nan 0.000 0.461 200 P HA 0.380 nan 4.420 nan 0.000 0.274 200 P C -1.270 176.281 177.300 0.418 0.000 1.231 200 P CA -0.089 63.152 63.100 0.235 0.000 0.790 200 P CB 1.277 32.994 31.700 0.028 0.000 0.951 201 L N -1.509 119.883 121.223 0.282 0.000 2.720 201 L HA 0.633 4.972 4.340 -0.001 0.000 0.261 201 L C -1.126 175.797 176.870 0.089 0.000 1.046 201 L CA -0.782 54.163 54.840 0.175 0.000 0.886 201 L CB 1.112 43.182 42.059 0.018 0.000 1.493 201 L HN 0.282 nan 8.230 nan 0.000 0.407 202 Q N 0.927 120.722 119.800 -0.008 0.000 2.423 202 Q HA 0.806 5.146 4.340 -0.001 0.000 0.278 202 Q C -1.599 174.352 176.000 -0.082 0.000 1.097 202 Q CA -0.724 55.063 55.803 -0.027 0.000 0.809 202 Q CB 3.089 31.811 28.738 -0.026 0.000 1.391 202 Q HN 0.832 nan 8.270 nan 0.000 0.428 203 M N 1.774 121.337 119.600 -0.061 0.000 2.271 203 M HA 0.371 4.851 4.480 -0.001 0.000 0.285 203 M C -1.918 174.346 176.300 -0.060 0.000 1.059 203 M CA -0.296 54.959 55.300 -0.075 0.000 0.940 203 M CB 2.081 34.646 32.600 -0.058 0.000 1.636 203 M HN 0.644 nan 8.290 nan 0.000 0.460 204 E N 5.417 125.574 120.200 -0.071 0.000 2.165 204 E HA 0.533 4.882 4.350 -0.001 0.000 0.266 204 E C -1.694 174.871 176.600 -0.058 0.000 0.889 204 E CA -0.586 55.779 56.400 -0.058 0.000 0.756 204 E CB 1.463 31.127 29.700 -0.060 0.000 1.131 204 E HN 0.766 nan 8.360 nan 0.000 0.411 205 L N 3.151 124.346 121.223 -0.047 0.000 2.416 205 L HA 0.197 4.537 4.340 -0.001 0.000 0.262 205 L C 1.238 178.082 176.870 -0.044 0.000 1.093 205 L CA -0.618 54.194 54.840 -0.047 0.000 0.801 205 L CB 0.711 42.745 42.059 -0.041 0.000 1.191 205 L HN 0.664 nan 8.230 nan 0.000 0.459 206 D N 0.780 121.153 120.400 -0.045 0.000 2.264 206 D HA -0.154 4.486 4.640 -0.001 0.000 0.208 206 D C 1.348 177.627 176.300 -0.034 0.000 0.966 206 D CA 0.911 54.887 54.000 -0.040 0.000 0.864 206 D CB 0.123 40.899 40.800 -0.041 0.000 0.933 206 D HN 0.633 nan 8.370 nan 0.000 0.499 207 N N -0.610 118.070 118.700 -0.033 0.000 2.383 207 N HA 0.068 4.807 4.740 -0.001 0.000 0.192 207 N C 1.413 176.908 175.510 -0.025 0.000 1.141 207 N CA 1.047 54.080 53.050 -0.028 0.000 0.851 207 N CB 0.099 38.569 38.487 -0.028 0.000 0.976 207 N HN 0.156 nan 8.380 nan 0.000 0.465 208 G N -1.005 107.778 108.800 -0.027 0.000 2.234 208 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.235 208 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.235 208 G C -0.197 174.689 174.900 -0.023 0.000 0.997 208 G CA 0.119 45.205 45.100 -0.025 0.000 0.623 208 G HN 0.317 nan 8.290 nan 0.000 0.514 209 V N 1.495 121.395 119.914 -0.023 0.000 2.599 209 V HA 0.486 4.606 4.120 -0.001 0.000 0.300 209 V C 0.791 176.871 176.094 -0.023 0.000 1.034 209 V CA 1.199 63.487 62.300 -0.020 0.000 1.115 209 V CB 1.434 33.245 31.823 -0.019 0.000 0.934 209 V HN 0.638 nan 8.190 nan 0.000 0.485 210 S N 5.378 121.067 115.700 -0.019 0.000 2.532 210 S HA 0.871 5.341 4.470 -0.001 0.000 0.299 210 S C -0.923 173.669 174.600 -0.013 0.000 1.105 210 S CA -0.715 57.473 58.200 -0.021 0.000 1.018 210 S CB 1.151 64.338 63.200 -0.021 0.000 1.021 210 S HN 0.684 nan 8.310 nan 0.000 0.483 211 L N 2.090 123.306 121.223 -0.012 0.000 2.403 211 L HA 1.125 5.465 4.340 -0.001 0.000 0.253 211 L C -0.707 176.166 176.870 0.005 0.000 1.045 211 L CA -1.012 53.828 54.840 -0.001 0.000 0.845 211 L CB 1.360 43.421 42.059 0.003 0.000 1.447 211 L HN 0.674 nan 8.230 nan 0.000 0.411 212 A N 1.130 123.961 122.820 0.017 0.000 2.454 212 A HA 0.877 5.197 4.320 -0.001 0.000 0.302 212 A C -1.121 176.487 177.584 0.041 0.000 1.079 212 A CA -0.509 51.547 52.037 0.032 0.000 0.731 212 A CB 1.421 20.443 19.000 0.037 0.000 1.299 212 A HN 0.616 nan 8.150 nan 0.000 0.413 213 I N 2.802 123.410 120.570 0.062 0.000 2.321 213 I HA 0.280 4.450 4.170 -0.001 0.000 0.291 213 I C 1.189 177.346 176.117 0.067 0.000 0.998 213 I CA 0.123 61.464 61.300 0.067 0.000 1.227 213 I CB 1.020 39.077 38.000 0.095 0.000 1.368 213 I HN 0.896 nan 8.210 nan 0.000 0.466 214 T N 2.810 117.389 114.554 0.041 0.000 2.754 214 T HA 0.095 4.444 4.350 -0.001 0.000 0.286 214 T C 1.342 176.054 174.700 0.020 0.000 0.997 214 T CA -0.456 61.660 62.100 0.026 0.000 0.982 214 T CB 1.005 69.880 68.868 0.013 0.000 1.027 214 T HN 0.650 nan 8.240 nan 0.000 0.529 215 E N 0.402 120.602 120.200 0.000 0.000 2.333 215 E HA -0.151 4.199 4.350 -0.001 0.000 0.198 215 E C 1.550 178.140 176.600 -0.018 0.000 1.007 215 E CA 1.710 58.105 56.400 -0.008 0.000 0.845 215 E CB -1.109 28.577 29.700 -0.023 0.000 0.766 215 E HN 0.870 nan 8.360 nan 0.000 0.507 216 T N -3.865 110.681 114.554 -0.013 0.000 3.086 216 T HA 0.446 4.795 4.350 -0.001 0.000 0.250 216 T C 1.374 176.063 174.700 -0.018 0.000 1.074 216 T CA 0.385 62.473 62.100 -0.020 0.000 0.988 216 T CB 0.256 69.115 68.868 -0.014 0.000 0.988 216 T HN 0.352 nan 8.240 nan 0.000 0.530 217 G N 1.258 110.054 108.800 -0.006 0.000 2.144 217 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 217 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 217 G C -0.249 174.657 174.900 0.010 0.000 0.988 217 G CA -0.009 45.092 45.100 0.001 0.000 0.659 217 G HN 0.779 nan 8.290 nan 0.000 0.522 218 E N 0.272 120.477 120.200 0.010 0.000 2.290 218 E HA 0.452 4.802 4.350 -0.001 0.000 0.277 218 E C 0.417 177.029 176.600 0.020 0.000 1.035 218 E CA -0.722 55.685 56.400 0.011 0.000 0.873 218 E CB 0.504 30.209 29.700 0.008 0.000 1.029 218 E HN 0.397 nan 8.360 nan 0.000 0.419 219 L N 6.422 127.657 121.223 0.020 0.000 2.315 219 L HA 0.251 4.590 4.340 -0.001 0.000 0.283 219 L C -0.784 176.096 176.870 0.017 0.000 1.089 219 L CA -0.572 54.282 54.840 0.024 0.000 0.833 219 L CB 0.677 42.751 42.059 0.026 0.000 1.170 219 L HN 0.418 nan 8.230 nan 0.000 0.442 220 V N 4.053 123.978 119.914 0.018 0.000 2.540 220 V HA 0.500 4.620 4.120 -0.001 0.000 0.302 220 V C -0.094 176.006 176.094 0.011 0.000 1.035 220 V CA -0.895 61.413 62.300 0.013 0.000 0.873 220 V CB 1.745 33.575 31.823 0.012 0.000 0.992 220 V HN 0.484 nan 8.190 nan 0.000 0.428 221 I N 5.699 126.274 120.570 0.007 0.000 2.396 221 I HA 0.349 4.519 4.170 -0.001 0.000 0.289 221 I C 0.410 176.528 176.117 0.002 0.000 1.056 221 I CA 0.110 61.412 61.300 0.004 0.000 1.365 221 I CB 0.668 38.669 38.000 0.002 0.000 1.407 221 I HN 0.639 nan 8.210 nan 0.000 0.509 222 L N 0.000 121.223 121.223 0.000 0.000 2.949 222 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 222 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 222 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502