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 1rzj_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGAE VKKPGSSVKV ScKASGDTFI RYSFTWVRQA PGQGLEWMGR DATA SEQUENCE ITILDVAHYA PHLQGRVTIT ADKSTSTVYL ELRSDDTAVY FcAGVYEGEL DATA SEQUENCE KHWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.434 176.600 -0.277 0.000 1.382 1 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 1 E CB 0.000 29.748 29.700 0.080 0.000 0.812 2 V N 0.104 119.740 119.914 -0.463 0.000 2.999 2 V HA 0.253 4.373 4.120 -0.001 0.000 0.307 2 V C -0.283 175.580 176.094 -0.386 0.000 1.084 2 V CA -0.152 61.899 62.300 -0.415 0.000 1.155 2 V CB 0.732 32.267 31.823 -0.481 0.000 0.975 2 V HN 0.581 nan 8.190 nan 0.000 0.490 3 Q N 3.164 122.851 119.800 -0.187 0.000 2.316 3 Q HA 0.641 4.981 4.340 -0.001 0.000 0.264 3 Q C -0.782 175.184 176.000 -0.056 0.000 0.987 3 Q CA -0.299 55.445 55.803 -0.098 0.000 0.852 3 Q CB 1.785 30.488 28.738 -0.059 0.000 1.287 3 Q HN 0.837 nan 8.270 nan 0.000 0.448 4 L N 2.820 124.040 121.223 -0.004 0.000 2.272 4 L HA 0.460 4.799 4.340 -0.001 0.000 0.284 4 L C -0.725 176.156 176.870 0.019 0.000 1.045 4 L CA -0.874 53.968 54.840 0.003 0.000 0.842 4 L CB 0.725 42.809 42.059 0.041 0.000 1.224 4 L HN 0.269 nan 8.230 nan 0.000 0.430 5 V N 3.435 123.342 119.914 -0.012 0.000 2.333 5 V HA 0.224 4.344 4.120 -0.001 0.000 0.274 5 V C 0.395 176.495 176.094 0.009 0.000 1.028 5 V CA -0.595 61.708 62.300 0.005 0.000 0.851 5 V CB 1.230 33.045 31.823 -0.013 0.000 1.000 5 V HN 0.685 nan 8.190 nan 0.000 0.456 6 E N 2.409 122.639 120.200 0.050 0.000 2.318 6 E HA 0.421 4.771 4.350 -0.001 0.000 0.265 6 E C 0.259 176.899 176.600 0.068 0.000 1.069 6 E CA -0.394 56.056 56.400 0.082 0.000 0.893 6 E CB 1.359 31.142 29.700 0.137 0.000 1.076 6 E HN 0.781 nan 8.360 nan 0.000 0.414 7 S N 0.372 116.122 115.700 0.082 0.000 2.596 7 S HA 0.295 4.765 4.470 -0.001 0.000 0.260 7 S C 0.645 175.269 174.600 0.040 0.000 1.336 7 S CA -0.643 57.589 58.200 0.053 0.000 0.993 7 S CB 0.823 64.058 63.200 0.059 0.000 0.923 7 S HN 0.587 nan 8.310 nan 0.000 0.567 8 G N -0.421 108.390 108.800 0.018 0.000 2.634 8 G HA2 0.504 4.464 3.960 -0.001 0.000 0.255 8 G HA3 0.504 4.464 3.960 -0.001 0.000 0.255 8 G C 0.212 175.109 174.900 -0.006 0.000 1.205 8 G CA -0.532 44.571 45.100 0.004 0.000 0.884 8 G HN 1.253 nan 8.290 nan 0.000 0.549 9 A N 0.377 123.187 122.820 -0.016 0.000 2.565 9 A HA 0.364 4.683 4.320 -0.001 0.000 0.237 9 A C 0.423 177.985 177.584 -0.036 0.000 1.053 9 A CA 0.388 52.409 52.037 -0.026 0.000 0.755 9 A CB 0.116 19.093 19.000 -0.038 0.000 0.980 9 A HN 0.534 nan 8.150 nan 0.000 0.506 10 E N 1.010 121.185 120.200 -0.041 0.000 2.195 10 E HA 0.551 4.901 4.350 -0.001 0.000 0.271 10 E C -1.175 175.403 176.600 -0.037 0.000 0.923 10 E CA -0.578 55.794 56.400 -0.047 0.000 0.790 10 E CB 1.972 31.627 29.700 -0.075 0.000 1.155 10 E HN 0.313 nan 8.360 nan 0.000 0.402 11 V N 3.648 123.548 119.914 -0.023 0.000 2.482 11 V HA 0.391 4.511 4.120 -0.001 0.000 0.295 11 V C -0.239 175.879 176.094 0.039 0.000 1.026 11 V CA -0.785 61.520 62.300 0.009 0.000 0.856 11 V CB 1.490 33.308 31.823 -0.008 0.000 1.001 11 V HN 0.430 nan 8.190 nan 0.000 0.424 12 K N 3.090 123.527 120.400 0.062 0.000 2.477 12 K HA 0.624 4.944 4.320 -0.001 0.000 0.255 12 K C -1.047 175.596 176.600 0.072 0.000 0.952 12 K CA -1.056 55.259 56.287 0.046 0.000 0.826 12 K CB 2.858 35.358 32.500 0.000 0.000 1.331 12 K HN 0.327 nan 8.250 nan 0.000 0.437 13 K N 1.586 122.013 120.400 0.045 0.000 2.154 13 K HA 0.359 4.678 4.320 -0.001 0.000 0.264 13 K C -2.412 174.198 176.600 0.017 0.000 1.008 13 K CA -2.075 54.232 56.287 0.032 0.000 0.937 13 K CB 0.278 32.786 32.500 0.014 0.000 1.002 13 K HN 0.278 nan 8.250 nan 0.000 0.469 14 P HA -0.004 nan 4.420 nan 0.000 0.267 14 P C 0.684 177.981 177.300 -0.004 0.000 1.200 14 P CA 0.706 63.809 63.100 0.006 0.000 0.772 14 P CB 0.439 32.140 31.700 0.002 0.000 0.855 15 G N 0.880 109.675 108.800 -0.009 0.000 2.268 15 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.240 15 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.240 15 G C 0.606 175.492 174.900 -0.023 0.000 1.010 15 G CA 0.233 45.323 45.100 -0.016 0.000 0.618 15 G HN 0.585 nan 8.290 nan 0.000 0.516 16 S N 0.043 115.730 115.700 -0.022 0.000 2.640 16 S HA 0.691 5.161 4.470 -0.001 0.000 0.262 16 S C 0.601 175.172 174.600 -0.048 0.000 1.232 16 S CA 0.435 58.616 58.200 -0.032 0.000 0.988 16 S CB 1.314 64.499 63.200 -0.025 0.000 1.034 16 S HN 1.644 nan 8.310 nan 0.000 0.569 17 S N -0.764 114.900 115.700 -0.061 0.000 2.568 17 S HA 0.788 5.257 4.470 -0.001 0.000 0.293 17 S C -0.892 173.648 174.600 -0.101 0.000 1.089 17 S CA -0.764 57.386 58.200 -0.084 0.000 0.945 17 S CB 1.554 64.704 63.200 -0.084 0.000 1.077 17 S HN 0.613 nan 8.310 nan 0.000 0.485 18 V N 0.577 120.408 119.914 -0.138 0.000 3.040 18 V HA 0.831 4.951 4.120 -0.001 0.000 0.312 18 V C -1.556 174.430 176.094 -0.180 0.000 1.115 18 V CA -0.872 61.333 62.300 -0.159 0.000 0.998 18 V CB 2.241 33.940 31.823 -0.207 0.000 1.042 18 V HN 1.111 nan 8.190 nan 0.000 0.433 19 K N 3.947 124.253 120.400 -0.157 0.000 2.705 19 K HA 0.595 4.915 4.320 -0.001 0.000 0.238 19 K C -1.161 175.381 176.600 -0.097 0.000 0.996 19 K CA -0.496 55.707 56.287 -0.139 0.000 1.007 19 K CB 1.575 34.009 32.500 -0.111 0.000 1.206 19 K HN 0.805 nan 8.250 nan 0.000 0.488 20 V N 0.915 120.727 119.914 -0.171 0.000 2.539 20 V HA 0.741 4.860 4.120 -0.001 0.000 0.292 20 V C -0.082 176.046 176.094 0.058 0.000 1.045 20 V CA -0.364 61.882 62.300 -0.090 0.000 0.945 20 V CB 1.372 33.088 31.823 -0.179 0.000 0.993 20 V HN 0.711 nan 8.190 nan 0.000 0.464 21 S N 3.204 119.008 115.700 0.173 0.000 2.689 21 S HA 0.785 5.255 4.470 -0.001 0.000 0.306 21 S C -0.581 174.124 174.600 0.174 0.000 1.104 21 S CA -0.583 57.713 58.200 0.160 0.000 0.973 21 S CB 1.693 64.938 63.200 0.075 0.000 1.121 21 S HN 1.580 nan 8.310 nan 0.000 0.523 22 c N 1.579 120.177 118.600 -0.003 0.000 2.599 22 c HA 0.719 5.288 4.570 -0.001 0.000 0.354 22 c C -0.954 173.009 174.090 -0.212 0.000 1.092 22 c CA -0.532 55.753 56.329 -0.072 0.000 1.280 22 c CB 0.535 42.960 42.510 -0.141 0.000 1.829 22 c HN 1.088 nan 8.230 nan 0.000 0.454 23 K N 4.219 124.521 120.400 -0.163 0.000 2.248 23 K HA 0.742 5.062 4.320 -0.001 0.000 0.281 23 K C -0.218 176.278 176.600 -0.174 0.000 1.054 23 K CA 0.069 56.238 56.287 -0.197 0.000 0.903 23 K CB 1.093 33.510 32.500 -0.138 0.000 1.077 23 K HN 0.831 nan 8.250 nan 0.000 0.474 24 A N 3.565 126.257 122.820 -0.213 0.000 2.276 24 A HA 0.630 4.949 4.320 -0.001 0.000 0.316 24 A C -0.838 176.685 177.584 -0.101 0.000 1.229 24 A CA -0.407 51.563 52.037 -0.112 0.000 0.851 24 A CB 0.462 19.482 19.000 0.034 0.000 1.165 24 A HN 0.874 nan 8.150 nan 0.000 0.513 25 S N 0.846 116.497 115.700 -0.083 0.000 2.588 25 S HA 0.831 5.301 4.470 -0.001 0.000 0.275 25 S C 0.399 174.956 174.600 -0.071 0.000 1.130 25 S CA 0.088 58.246 58.200 -0.070 0.000 0.855 25 S CB 1.464 64.623 63.200 -0.069 0.000 1.116 25 S HN 2.498 nan 8.310 nan 0.000 0.472 26 G N 0.798 109.573 108.800 -0.042 0.000 2.307 26 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.210 26 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.210 26 G C -0.366 174.534 174.900 0.000 0.000 1.005 26 G CA 0.346 45.424 45.100 -0.037 0.000 0.634 26 G HN 0.976 nan 8.290 nan 0.000 0.496 27 D N -1.066 119.347 120.400 0.022 0.000 2.744 27 D HA 0.604 5.244 4.640 -0.001 0.000 0.304 27 D C -0.373 176.043 176.300 0.194 0.000 1.179 27 D CA 0.067 54.144 54.000 0.130 0.000 1.024 27 D CB 1.061 42.009 40.800 0.247 0.000 1.453 27 D HN 0.010 nan 8.370 nan 0.000 0.529 28 T N 1.766 116.500 114.554 0.299 0.000 2.750 28 T HA 0.059 4.408 4.350 -0.001 0.000 0.286 28 T C 0.879 175.823 174.700 0.405 0.000 0.911 28 T CA 0.012 62.290 62.100 0.297 0.000 1.130 28 T CB -0.150 68.870 68.868 0.254 0.000 0.873 28 T HN 0.272 nan 8.240 nan 0.000 0.536 29 F N 4.848 124.901 119.950 0.173 0.000 2.063 29 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 29 F C 1.934 177.918 175.800 0.306 0.000 1.109 29 F CA 1.670 59.789 58.000 0.198 0.000 1.212 29 F CB -0.326 38.733 39.000 0.097 0.000 0.973 29 F HN 0.713 nan 8.300 nan 0.000 0.480 30 I N -1.434 119.257 120.570 0.202 0.000 3.241 30 I HA -0.068 4.101 4.170 -0.001 0.000 0.280 30 I C 1.460 177.591 176.117 0.024 0.000 1.320 30 I CA 0.908 62.232 61.300 0.040 0.000 1.413 30 I CB -0.647 37.412 38.000 0.099 0.000 1.060 30 I HN 0.116 nan 8.210 nan 0.000 0.500 31 R N -0.006 120.573 120.500 0.132 0.000 2.426 31 R HA 0.276 4.616 4.340 -0.001 0.000 0.263 31 R C -0.959 175.168 176.300 -0.288 0.000 0.961 31 R CA 0.005 56.076 56.100 -0.049 0.000 1.086 31 R CB 0.213 30.547 30.300 0.057 0.000 1.186 31 R HN 0.327 nan 8.270 nan 0.000 0.537 32 Y N -1.175 118.970 120.300 -0.260 0.000 2.581 32 Y HA 0.283 4.832 4.550 -0.001 0.000 0.345 32 Y C 0.184 175.741 175.900 -0.572 0.000 1.036 32 Y CA -1.432 56.403 58.100 -0.441 0.000 1.042 32 Y CB 1.859 39.965 38.460 -0.589 0.000 1.289 32 Y HN -0.151 nan 8.280 nan 0.000 0.471 33 S N 0.931 116.350 115.700 -0.469 0.000 2.537 33 S HA 0.850 5.319 4.470 -0.001 0.000 0.301 33 S C -1.347 172.888 174.600 -0.609 0.000 1.092 33 S CA -0.578 57.407 58.200 -0.359 0.000 1.048 33 S CB 0.881 63.966 63.200 -0.192 0.000 1.053 33 S HN 0.355 nan 8.310 nan 0.000 0.501 34 F N 0.468 120.358 119.950 -0.101 0.000 2.546 34 F HA 0.654 5.181 4.527 -0.001 0.000 0.320 34 F C 0.607 176.308 175.800 -0.164 0.000 1.076 34 F CA -0.489 57.413 58.000 -0.163 0.000 0.928 34 F CB 2.700 41.580 39.000 -0.200 0.000 1.189 34 F HN 0.578 nan 8.300 nan 0.000 0.465 35 T N 0.752 115.241 114.554 -0.107 0.000 2.893 35 T HA 0.368 4.718 4.350 -0.001 0.000 0.291 35 T C -1.597 172.908 174.700 -0.325 0.000 1.028 35 T CA -0.693 61.313 62.100 -0.156 0.000 0.995 35 T CB 1.052 69.869 68.868 -0.085 0.000 1.051 35 T HN 0.407 nan 8.240 nan 0.000 0.470 36 W N 1.548 122.756 121.300 -0.153 0.000 2.573 36 W HA 0.686 5.346 4.660 -0.000 0.000 0.326 36 W C -0.899 175.556 176.519 -0.108 0.000 1.049 36 W CA -0.530 56.782 57.345 -0.055 0.000 1.220 36 W CB 1.464 30.933 29.460 0.015 0.000 1.373 36 W HN 0.323 nan 8.180 nan 0.000 0.507 37 V N 4.187 124.272 119.914 0.285 0.000 2.638 37 V HA 0.577 4.697 4.120 -0.001 0.000 0.306 37 V C -0.430 175.843 176.094 0.299 0.000 1.052 37 V CA -1.287 61.176 62.300 0.271 0.000 0.885 37 V CB 1.837 33.887 31.823 0.378 0.000 0.999 37 V HN 0.586 nan 8.190 nan 0.000 0.424 38 R N 2.915 123.475 120.500 0.099 0.000 2.832 38 R HA 0.868 5.207 4.340 -0.001 0.000 0.271 38 R C -0.806 175.499 176.300 0.009 0.000 0.996 38 R CA -0.904 55.092 56.100 -0.173 0.000 0.977 38 R CB 1.746 31.602 30.300 -0.741 0.000 1.168 38 R HN 0.646 nan 8.270 nan 0.000 0.482 39 Q N 1.330 121.116 119.800 -0.025 0.000 2.309 39 Q HA 0.494 4.834 4.340 -0.001 0.000 0.254 39 Q C -1.554 174.470 176.000 0.040 0.000 0.938 39 Q CA -0.624 55.226 55.803 0.078 0.000 0.789 39 Q CB 2.077 30.950 28.738 0.224 0.000 1.313 39 Q HN 0.888 nan 8.270 nan 0.000 0.438 40 A N 5.003 127.851 122.820 0.047 0.000 2.407 40 A HA 0.544 4.863 4.320 -0.001 0.000 0.248 40 A C -2.210 175.419 177.584 0.075 0.000 1.082 40 A CA -1.145 50.931 52.037 0.065 0.000 0.785 40 A CB -0.088 18.956 19.000 0.072 0.000 1.020 40 A HN 0.635 nan 8.150 nan 0.000 0.489 41 P HA 0.074 nan 4.420 nan 0.000 0.260 41 P C 0.837 178.184 177.300 0.077 0.000 1.185 41 P CA 1.731 64.879 63.100 0.080 0.000 0.763 41 P CB 0.350 32.103 31.700 0.089 0.000 0.776 42 G N 1.836 110.679 108.800 0.071 0.000 2.176 42 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.253 42 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.253 42 G C 0.051 174.986 174.900 0.057 0.000 0.979 42 G CA -0.130 45.008 45.100 0.063 0.000 0.641 42 G HN 0.595 nan 8.290 nan 0.000 0.530 43 Q N -0.074 119.763 119.800 0.062 0.000 2.486 43 Q HA 0.714 5.054 4.340 -0.001 0.000 0.274 43 Q C 0.966 177.002 176.000 0.060 0.000 1.076 43 Q CA -0.170 55.667 55.803 0.056 0.000 0.872 43 Q CB 0.396 29.168 28.738 0.057 0.000 1.383 43 Q HN 0.517 nan 8.270 nan 0.000 0.478 44 G N -0.153 108.679 108.800 0.054 0.000 2.486 44 G HA2 0.463 4.423 3.960 -0.001 0.000 0.272 44 G HA3 0.463 4.423 3.960 -0.001 0.000 0.272 44 G C -0.494 174.455 174.900 0.082 0.000 1.426 44 G CA -0.602 44.532 45.100 0.057 0.000 1.058 44 G HN 0.320 nan 8.290 nan 0.000 0.531 45 L N -0.184 121.094 121.223 0.092 0.000 2.307 45 L HA 0.456 4.796 4.340 -0.001 0.000 0.282 45 L C 0.143 177.110 176.870 0.161 0.000 1.051 45 L CA -0.339 54.586 54.840 0.142 0.000 0.804 45 L CB 1.627 43.775 42.059 0.149 0.000 1.197 45 L HN 0.562 nan 8.230 nan 0.000 0.431 46 E N 2.521 122.831 120.200 0.184 0.000 2.216 46 E HA 0.129 4.479 4.350 -0.001 0.000 0.260 46 E C -1.520 175.248 176.600 0.281 0.000 0.880 46 E CA -0.786 55.736 56.400 0.202 0.000 0.765 46 E CB 1.214 30.996 29.700 0.136 0.000 1.174 46 E HN 0.502 nan 8.360 nan 0.000 0.417 47 W N 6.458 127.849 121.300 0.152 0.000 2.251 47 W HA 0.093 4.753 4.660 -0.001 0.000 0.327 47 W C 0.371 177.023 176.519 0.222 0.000 1.361 47 W CA 0.232 57.681 57.345 0.173 0.000 1.234 47 W CB 0.677 30.216 29.460 0.133 0.000 1.212 47 W HN 0.716 nan 8.180 nan 0.000 0.557 48 M N 4.232 123.638 119.600 -0.324 0.000 2.691 48 M HA 0.353 4.832 4.480 -0.001 0.000 0.261 48 M C 0.929 176.908 176.300 -0.535 0.000 1.227 48 M CA 0.947 56.136 55.300 -0.185 0.000 1.197 48 M CB 0.252 32.855 32.600 0.006 0.000 1.294 48 M HN 0.516 nan 8.290 nan 0.000 0.508 49 G N 0.634 108.700 108.800 -1.224 0.000 2.340 49 G HA2 0.442 4.401 3.960 -0.001 0.000 0.298 49 G HA3 0.442 4.401 3.960 -0.001 0.000 0.298 49 G C -2.046 172.470 174.900 -0.640 0.000 1.498 49 G CA -0.913 43.539 45.100 -1.079 0.000 0.847 49 G HN 0.222 nan 8.290 nan 0.000 0.594 50 R N 0.062 120.440 120.500 -0.203 0.000 2.725 50 R HA 0.819 5.159 4.340 -0.001 0.000 0.277 50 R C -0.854 175.473 176.300 0.045 0.000 0.987 50 R CA -0.829 55.296 56.100 0.042 0.000 0.901 50 R CB 2.023 32.500 30.300 0.295 0.000 1.207 50 R HN 0.714 nan 8.270 nan 0.000 0.463 51 I N 0.675 121.287 120.570 0.070 0.000 4.520 51 I HA 0.463 4.633 4.170 -0.001 0.000 0.203 51 I C -0.255 175.907 176.117 0.075 0.000 1.086 51 I CA -0.471 60.871 61.300 0.070 0.000 1.569 51 I CB 2.187 40.249 38.000 0.103 0.000 1.336 51 I HN 0.811 nan 8.210 nan 0.000 0.429 52 T N -0.102 114.455 114.554 0.006 0.000 3.250 52 T HA 0.141 4.491 4.350 -0.001 0.000 0.265 52 T C 1.284 175.988 174.700 0.006 0.000 0.973 52 T CA 0.376 62.471 62.100 -0.007 0.000 1.040 52 T CB 0.011 68.787 68.868 -0.153 0.000 1.167 52 T HN 0.443 nan 8.240 nan 0.000 0.471 53 I N 1.879 122.438 120.570 -0.017 0.000 2.127 53 I HA -0.076 4.094 4.170 -0.001 0.000 0.241 53 I C 1.677 177.808 176.117 0.023 0.000 1.075 53 I CA 1.469 62.771 61.300 0.003 0.000 1.334 53 I CB -0.291 37.695 38.000 -0.024 0.000 1.040 53 I HN 0.097 nan 8.210 nan 0.000 0.405 54 L N 0.033 121.268 121.223 0.020 0.000 2.395 54 L HA -0.005 4.334 4.340 -0.001 0.000 0.218 54 L C 1.007 177.900 176.870 0.039 0.000 1.130 54 L CA 1.219 56.076 54.840 0.029 0.000 0.826 54 L CB -0.933 41.145 42.059 0.031 0.000 0.941 54 L HN 0.411 nan 8.230 nan 0.000 0.451 55 D N -0.839 119.589 120.400 0.048 0.000 2.981 55 D HA -0.172 4.468 4.640 -0.001 0.000 0.223 55 D C -0.328 175.996 176.300 0.041 0.000 1.151 55 D CA 0.406 54.442 54.000 0.061 0.000 0.827 55 D CB -0.949 39.891 40.800 0.067 0.000 1.101 55 D HN 0.026 nan 8.370 nan 0.000 0.426 56 V N -0.277 119.651 119.914 0.024 0.000 2.732 56 V HA 0.943 5.063 4.120 -0.001 0.000 0.310 56 V C 0.703 176.750 176.094 -0.078 0.000 1.053 56 V CA -0.017 62.266 62.300 -0.029 0.000 0.957 56 V CB 1.842 33.664 31.823 -0.001 0.000 1.018 56 V HN 0.413 nan 8.190 nan 0.000 0.452 57 A N 2.303 124.968 122.820 -0.257 0.000 2.539 57 A HA 0.888 5.208 4.320 -0.001 0.000 0.296 57 A C -1.501 175.640 177.584 -0.738 0.000 1.073 57 A CA -0.555 51.267 52.037 -0.358 0.000 0.700 57 A CB 1.508 20.326 19.000 -0.302 0.000 1.296 57 A HN 0.982 nan 8.150 nan 0.000 0.405 58 H N -0.591 118.248 119.070 -0.385 0.000 2.679 58 H HA 0.655 5.210 4.556 -0.001 0.000 0.360 58 H C -1.584 173.541 175.328 -0.340 0.000 1.105 58 H CA -0.234 55.687 56.048 -0.211 0.000 1.196 58 H CB 1.358 31.154 29.762 0.057 0.000 1.636 58 H HN 0.614 nan 8.280 nan 0.000 0.531 59 Y N -0.092 120.358 120.300 0.249 0.000 2.598 59 Y HA 0.654 5.203 4.550 -0.001 0.000 0.340 59 Y C 0.347 176.424 175.900 0.296 0.000 1.038 59 Y CA -1.487 56.711 58.100 0.163 0.000 1.100 59 Y CB 1.163 39.654 38.460 0.052 0.000 1.281 59 Y HN 0.759 nan 8.280 nan 0.000 0.488 60 A N 1.861 124.953 122.820 0.454 0.000 2.407 60 A HA 0.308 4.628 4.320 -0.001 0.000 0.248 60 A C -1.922 175.861 177.584 0.332 0.000 1.082 60 A CA -1.075 51.263 52.037 0.503 0.000 0.785 60 A CB -0.079 19.251 19.000 0.551 0.000 1.020 60 A HN 0.639 nan 8.150 nan 0.000 0.489 61 P HA -0.243 nan 4.420 nan 0.000 0.212 61 P C 1.352 178.758 177.300 0.176 0.000 1.178 61 P CA 1.989 65.223 63.100 0.223 0.000 0.915 61 P CB -0.247 31.576 31.700 0.206 0.000 0.788 62 H N -0.856 118.281 119.070 0.112 0.000 2.518 62 H HA -0.085 4.470 4.556 -0.001 0.000 0.294 62 H C 1.516 176.889 175.328 0.074 0.000 1.083 62 H CA 1.142 57.241 56.048 0.085 0.000 1.264 62 H CB -1.001 28.813 29.762 0.087 0.000 1.370 62 H HN 0.104 nan 8.280 nan 0.000 0.560 63 L N 0.545 121.427 121.223 -0.568 0.000 2.463 63 L HA 0.116 4.456 4.340 -0.001 0.000 0.219 63 L C 0.875 177.623 176.870 -0.203 0.000 1.088 63 L CA 0.400 54.958 54.840 -0.470 0.000 0.849 63 L CB -0.404 41.414 42.059 -0.400 0.000 1.012 63 L HN 0.088 nan 8.230 nan 0.000 0.468 64 Q N 0.211 119.959 119.800 -0.086 0.000 2.398 64 Q HA 0.204 4.544 4.340 -0.001 0.000 0.329 64 Q C 1.130 177.065 176.000 -0.109 0.000 1.079 64 Q CA 1.404 57.167 55.803 -0.066 0.000 1.041 64 Q CB 0.158 28.913 28.738 0.028 0.000 1.084 64 Q HN 0.519 nan 8.270 nan 0.000 0.386 65 G N 3.957 112.656 108.800 -0.168 0.000 3.102 65 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.200 65 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.200 65 G C 0.437 175.233 174.900 -0.173 0.000 1.685 65 G CA 0.022 45.038 45.100 -0.138 0.000 1.299 65 G HN 0.611 nan 8.290 nan 0.000 0.576 66 R N 0.738 121.137 120.500 -0.169 0.000 2.391 66 R HA 0.636 4.976 4.340 -0.001 0.000 0.249 66 R C 0.100 176.280 176.300 -0.199 0.000 0.957 66 R CA 0.405 56.410 56.100 -0.158 0.000 1.093 66 R CB 0.598 30.831 30.300 -0.112 0.000 1.156 66 R HN 0.705 nan 8.270 nan 0.000 0.526 67 V N 0.461 120.192 119.914 -0.304 0.000 2.823 67 V HA 0.537 4.657 4.120 -0.001 0.000 0.312 67 V C -1.288 174.506 176.094 -0.501 0.000 1.072 67 V CA -0.350 61.751 62.300 -0.332 0.000 0.937 67 V CB 2.608 34.267 31.823 -0.274 0.000 1.013 67 V HN 0.353 nan 8.190 nan 0.000 0.430 68 T N 7.128 121.540 114.554 -0.236 0.000 3.071 68 T HA 0.567 4.917 4.350 -0.001 0.000 0.311 68 T C -0.928 173.856 174.700 0.141 0.000 1.042 68 T CA -0.172 61.893 62.100 -0.058 0.000 1.028 68 T CB 1.135 69.965 68.868 -0.063 0.000 1.068 68 T HN 0.516 nan 8.240 nan 0.000 0.451 69 I N 3.418 124.219 120.570 0.385 0.000 2.441 69 I HA 0.645 4.815 4.170 -0.001 0.000 0.295 69 I C 0.568 176.835 176.117 0.250 0.000 0.994 69 I CA -0.667 60.800 61.300 0.279 0.000 1.144 69 I CB 2.067 40.253 38.000 0.310 0.000 1.314 69 I HN 0.757 nan 8.210 nan 0.000 0.445 70 T N 2.021 116.737 114.554 0.270 0.000 2.778 70 T HA 0.913 5.263 4.350 -0.001 0.000 0.293 70 T C -0.954 173.938 174.700 0.320 0.000 1.144 70 T CA -0.981 61.276 62.100 0.262 0.000 1.010 70 T CB 2.305 71.309 68.868 0.226 0.000 1.325 70 T HN 0.789 nan 8.240 nan 0.000 0.515 71 A N 0.827 123.828 122.820 0.302 0.000 2.513 71 A HA 0.620 4.940 4.320 -0.001 0.000 0.296 71 A C -1.681 176.082 177.584 0.298 0.000 1.052 71 A CA -0.689 51.535 52.037 0.312 0.000 0.714 71 A CB 1.690 20.899 19.000 0.348 0.000 1.279 71 A HN 0.860 nan 8.150 nan 0.000 0.397 72 D N 2.145 122.686 120.400 0.235 0.000 2.443 72 D HA 0.290 4.930 4.640 -0.001 0.000 0.221 72 D C 0.730 177.057 176.300 0.045 0.000 1.097 72 D CA -0.234 53.861 54.000 0.158 0.000 0.865 72 D CB 0.944 41.847 40.800 0.172 0.000 1.034 72 D HN 0.462 nan 8.370 nan 0.000 0.511 73 K N 1.193 121.694 120.400 0.168 0.000 2.442 73 K HA -0.127 4.192 4.320 -0.001 0.000 0.199 73 K C 1.774 178.376 176.600 0.002 0.000 1.044 73 K CA 1.117 57.520 56.287 0.193 0.000 0.941 73 K CB 0.116 32.769 32.500 0.256 0.000 0.759 73 K HN 0.412 nan 8.250 nan 0.000 0.472 74 S N -0.039 115.643 115.700 -0.030 0.000 2.406 74 S HA -0.088 4.381 4.470 -0.001 0.000 0.224 74 S C 1.949 176.475 174.600 -0.123 0.000 1.030 74 S CA 1.117 59.288 58.200 -0.048 0.000 0.958 74 S CB -0.260 62.932 63.200 -0.013 0.000 0.811 74 S HN 0.313 nan 8.310 nan 0.000 0.489 75 T N -1.558 112.887 114.554 -0.181 0.000 3.145 75 T HA 0.351 4.700 4.350 -0.001 0.000 0.255 75 T C 0.402 174.839 174.700 -0.439 0.000 1.039 75 T CA 0.272 62.238 62.100 -0.224 0.000 0.928 75 T CB -0.497 68.294 68.868 -0.128 0.000 1.029 75 T HN 0.291 nan 8.240 nan 0.000 0.554 76 S N 0.985 116.213 115.700 -0.787 0.000 3.559 76 S HA -0.141 4.329 4.470 -0.001 0.000 0.369 76 S C 0.166 174.049 174.600 -1.194 0.000 0.987 76 S CA 0.800 58.031 58.200 -1.616 0.000 1.187 76 S CB -2.189 60.521 63.200 -0.816 0.000 0.914 76 S HN 0.824 nan 8.310 nan 0.000 0.480 77 T N 1.050 115.077 114.554 -0.879 0.000 2.863 77 T HA 0.602 4.951 4.350 -0.001 0.000 0.285 77 T C 0.081 174.480 174.700 -0.502 0.000 1.009 77 T CA -0.615 61.121 62.100 -0.608 0.000 0.989 77 T CB 1.893 70.407 68.868 -0.591 0.000 1.004 77 T HN 0.098 nan 8.240 nan 0.000 0.455 78 V N 3.174 122.812 119.914 -0.459 0.000 2.513 78 V HA 0.563 4.683 4.120 -0.001 0.000 0.299 78 V C -1.284 174.717 176.094 -0.156 0.000 1.035 78 V CA -0.884 61.298 62.300 -0.196 0.000 0.889 78 V CB 1.064 32.756 31.823 -0.218 0.000 0.988 78 V HN 0.804 nan 8.190 nan 0.000 0.440 79 Y N 3.463 123.928 120.300 0.276 0.000 2.485 79 Y HA 0.674 5.224 4.550 -0.001 0.000 0.345 79 Y C -0.192 175.706 175.900 -0.004 0.000 0.998 79 Y CA -0.840 57.350 58.100 0.150 0.000 1.059 79 Y CB 1.951 40.434 38.460 0.038 0.000 1.234 79 Y HN 0.436 nan 8.280 nan 0.000 0.461 80 L N 3.024 124.086 121.223 -0.268 0.000 2.362 80 L HA 0.572 4.912 4.340 -0.001 0.000 0.275 80 L C -1.029 175.605 176.870 -0.393 0.000 0.998 80 L CA -0.467 53.947 54.840 -0.709 0.000 0.820 80 L CB 1.860 42.823 42.059 -1.827 0.000 1.270 80 L HN 0.798 nan 8.230 nan 0.000 0.415 81 E N 5.004 125.047 120.200 -0.262 0.000 2.288 81 E HA 0.716 5.065 4.350 -0.001 0.000 0.268 81 E C -1.884 174.592 176.600 -0.207 0.000 0.885 81 E CA -0.640 55.635 56.400 -0.209 0.000 0.767 81 E CB 2.524 32.139 29.700 -0.142 0.000 1.220 81 E HN 0.603 nan 8.360 nan 0.000 0.427 82 L N 2.450 123.653 121.223 -0.033 0.000 2.556 82 L HA 0.549 4.889 4.340 -0.001 0.000 0.257 82 L C -0.699 176.173 176.870 0.004 0.000 0.955 82 L CA -0.726 54.103 54.840 -0.018 0.000 0.850 82 L CB 2.447 44.491 42.059 -0.025 0.000 1.398 82 L HN 0.533 nan 8.230 nan 0.000 0.412 83 R N -0.453 120.062 120.500 0.024 0.000 2.854 83 R HA 0.396 4.735 4.340 -0.001 0.000 0.271 83 R C 0.834 177.166 176.300 0.054 0.000 0.994 83 R CA -0.246 55.875 56.100 0.035 0.000 0.945 83 R CB 2.118 32.443 30.300 0.041 0.000 1.194 83 R HN 0.783 nan 8.270 nan 0.000 0.476 84 S N 0.055 115.784 115.700 0.049 0.000 2.399 84 S HA -0.174 4.296 4.470 -0.001 0.000 0.231 84 S C 1.111 175.761 174.600 0.083 0.000 1.022 84 S CA 1.629 59.867 58.200 0.062 0.000 0.983 84 S CB -0.261 62.962 63.200 0.039 0.000 0.803 84 S HN 0.759 nan 8.310 nan 0.000 0.480 85 D N 1.322 121.770 120.400 0.080 0.000 2.348 85 D HA -0.079 4.561 4.640 -0.001 0.000 0.216 85 D C 0.646 177.021 176.300 0.124 0.000 0.970 85 D CA 0.586 54.642 54.000 0.094 0.000 0.889 85 D CB -0.516 40.334 40.800 0.084 0.000 0.912 85 D HN 0.292 nan 8.370 nan 0.000 0.524 86 D N 0.772 121.253 120.400 0.134 0.000 2.363 86 D HA -0.029 4.610 4.640 -0.001 0.000 0.220 86 D C 0.140 176.587 176.300 0.246 0.000 0.994 86 D CA 0.440 54.555 54.000 0.192 0.000 0.890 86 D CB -0.148 40.739 40.800 0.144 0.000 0.906 86 D HN 0.106 nan 8.370 nan 0.000 0.530 87 T N 1.350 116.016 114.554 0.186 0.000 2.829 87 T HA 0.433 4.782 4.350 -0.001 0.000 0.293 87 T C 0.244 175.067 174.700 0.204 0.000 0.970 87 T CA 0.079 62.297 62.100 0.197 0.000 1.168 87 T CB 0.818 69.791 68.868 0.176 0.000 0.911 87 T HN 0.151 nan 8.240 nan 0.000 0.535 88 A N 3.136 126.109 122.820 0.254 0.000 2.490 88 A HA 0.587 4.906 4.320 -0.001 0.000 0.292 88 A C -1.189 176.490 177.584 0.157 0.000 1.047 88 A CA -0.731 51.390 52.037 0.140 0.000 0.632 88 A CB 0.714 19.709 19.000 -0.009 0.000 1.323 88 A HN 0.560 nan 8.150 nan 0.000 0.448 89 V N 1.048 120.957 119.914 -0.008 0.000 2.432 89 V HA 0.419 4.539 4.120 -0.001 0.000 0.275 89 V C -1.139 174.826 176.094 -0.215 0.000 1.043 89 V CA 0.079 62.322 62.300 -0.096 0.000 0.925 89 V CB 0.742 32.403 31.823 -0.270 0.000 0.985 89 V HN 0.650 nan 8.190 nan 0.000 0.466 90 Y N 5.228 125.440 120.300 -0.147 0.000 2.353 90 Y HA 0.483 5.032 4.550 -0.001 0.000 0.340 90 Y C -0.146 175.804 175.900 0.084 0.000 0.972 90 Y CA -0.387 57.748 58.100 0.057 0.000 1.157 90 Y CB 1.016 39.547 38.460 0.118 0.000 1.157 90 Y HN 0.498 nan 8.280 nan 0.000 0.495 91 F N 2.668 122.863 119.950 0.407 0.000 2.408 91 F HA 0.384 4.910 4.527 -0.001 0.000 0.344 91 F C 0.203 176.078 175.800 0.125 0.000 1.112 91 F CA -1.072 57.132 58.000 0.339 0.000 1.096 91 F CB 0.925 40.194 39.000 0.449 0.000 1.129 91 F HN 0.411 nan 8.300 nan 0.000 0.486 92 c N 4.239 122.841 118.600 0.003 0.000 2.319 92 c HA 0.938 5.508 4.570 -0.001 0.000 0.335 92 c C -0.240 173.616 174.090 -0.390 0.000 1.274 92 c CA -0.204 55.677 56.329 -0.746 0.000 1.806 92 c CB -0.974 40.966 42.510 -0.951 0.000 2.329 92 c HN 0.947 nan 8.230 nan 0.000 0.524 93 A N 4.270 126.772 122.820 -0.530 0.000 2.539 93 A HA 0.985 5.305 4.320 -0.001 0.000 0.296 93 A C -0.343 177.039 177.584 -0.338 0.000 1.073 93 A CA 0.029 51.697 52.037 -0.615 0.000 0.700 93 A CB 1.528 19.667 19.000 -1.436 0.000 1.296 93 A HN 1.744 nan 8.150 nan 0.000 0.405 94 G N -1.095 107.531 108.800 -0.289 0.000 2.672 94 G HA2 0.708 4.668 3.960 -0.001 0.000 0.292 94 G HA3 0.708 4.668 3.960 -0.001 0.000 0.292 94 G C -1.799 172.991 174.900 -0.183 0.000 1.375 94 G CA -0.390 44.518 45.100 -0.319 0.000 0.890 94 G HN 1.723 nan 8.290 nan 0.000 0.476 95 V N 0.191 120.004 119.914 -0.168 0.000 3.012 95 V HA 0.624 4.744 4.120 -0.001 0.000 0.307 95 V C -1.557 174.474 176.094 -0.105 0.000 1.166 95 V CA -1.025 61.230 62.300 -0.074 0.000 0.974 95 V CB 1.907 33.649 31.823 -0.135 0.000 1.040 95 V HN 0.868 nan 8.190 nan 0.000 0.428 96 Y N 3.846 123.957 120.300 -0.315 0.000 2.425 96 Y HA 0.381 4.931 4.550 -0.001 0.000 0.331 96 Y C 1.137 176.791 175.900 -0.410 0.000 1.157 96 Y CA 0.347 58.034 58.100 -0.688 0.000 1.372 96 Y CB 1.377 39.507 38.460 -0.550 0.000 1.253 96 Y HN 0.747 nan 8.280 nan 0.000 0.536 97 E N 3.286 122.867 120.200 -1.031 0.000 2.465 97 E HA 0.291 4.640 4.350 -0.001 0.000 0.209 97 E C 0.807 176.965 176.600 -0.738 0.000 0.951 97 E CA 0.719 56.711 56.400 -0.680 0.000 0.997 97 E CB 0.713 30.131 29.700 -0.470 0.000 1.025 97 E HN 0.964 nan 8.360 nan 0.000 0.500 98 G N 1.466 109.458 108.800 -1.347 0.000 2.306 98 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.262 98 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.262 98 G C -0.868 173.738 174.900 -0.489 0.000 1.263 98 G CA -0.630 44.053 45.100 -0.695 0.000 1.088 98 G HN 0.047 nan 8.290 nan 0.000 0.489 99 E N 0.650 120.748 120.200 -0.170 0.000 2.320 99 E HA 0.303 4.652 4.350 -0.001 0.000 0.234 99 E C -0.055 176.489 176.600 -0.094 0.000 1.290 99 E CA -0.040 56.315 56.400 -0.076 0.000 1.545 99 E CB -0.036 29.662 29.700 -0.003 0.000 1.379 99 E HN 0.328 nan 8.360 nan 0.000 0.437 100 L N 1.219 122.456 121.223 0.024 0.000 2.265 100 L HA 0.303 4.643 4.340 -0.001 0.000 0.289 100 L C 1.017 177.912 176.870 0.042 0.000 1.033 100 L CA -0.519 54.267 54.840 -0.089 0.000 0.814 100 L CB 1.196 43.062 42.059 -0.323 0.000 1.203 100 L HN -0.062 nan 8.230 nan 0.000 0.423 101 K N 1.088 121.428 120.400 -0.099 0.000 2.244 101 K HA 0.135 4.454 4.320 -0.001 0.000 0.200 101 K C 0.426 176.949 176.600 -0.129 0.000 1.052 101 K CA 0.957 57.166 56.287 -0.129 0.000 0.980 101 K CB 0.455 32.755 32.500 -0.333 0.000 0.838 101 K HN 0.428 nan 8.250 nan 0.000 0.481 102 H N -0.813 118.281 119.070 0.040 0.000 2.476 102 H HA 0.233 4.789 4.556 -0.001 0.000 0.328 102 H C -0.895 174.394 175.328 -0.065 0.000 1.073 102 H CA -0.700 55.396 56.048 0.080 0.000 1.229 102 H CB 0.371 30.165 29.762 0.053 0.000 1.432 102 H HN 0.052 nan 8.280 nan 0.000 0.477 103 W N 0.911 122.289 121.300 0.131 0.000 2.820 103 W HA 0.559 5.219 4.660 -0.001 0.000 0.350 103 W C 0.624 177.203 176.519 0.099 0.000 1.116 103 W CA -0.800 56.590 57.345 0.075 0.000 1.146 103 W CB 1.318 30.772 29.460 -0.009 0.000 1.433 103 W HN 0.660 nan 8.180 nan 0.000 0.561 104 G N 0.450 109.485 108.800 0.391 0.000 2.491 104 G HA2 0.294 4.253 3.960 -0.001 0.000 0.327 104 G HA3 0.294 4.253 3.960 -0.001 0.000 0.327 104 G C 0.529 175.671 174.900 0.403 0.000 1.189 104 G CA -0.495 44.782 45.100 0.294 0.000 0.956 104 G HN 0.514 nan 8.290 nan 0.000 0.491 105 Q N -0.085 119.878 119.800 0.272 0.000 2.226 105 Q HA 0.148 4.488 4.340 -0.001 0.000 0.204 105 Q C 0.920 177.094 176.000 0.290 0.000 0.975 105 Q CA 1.282 57.239 55.803 0.258 0.000 0.866 105 Q CB -0.444 28.380 28.738 0.144 0.000 0.915 105 Q HN 1.878 nan 8.270 nan 0.000 0.440 106 G N -0.011 108.916 108.800 0.212 0.000 2.675 106 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.686 106 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.686 106 G C -0.875 173.989 174.900 -0.060 0.000 1.215 106 G CA -0.266 44.758 45.100 -0.127 0.000 0.777 106 G HN 0.234 nan 8.290 nan 0.000 0.638 107 T N 1.782 116.314 114.554 -0.038 0.000 2.809 107 T HA 0.537 4.887 4.350 -0.001 0.000 0.284 107 T C 0.103 174.821 174.700 0.030 0.000 0.992 107 T CA -0.466 61.654 62.100 0.033 0.000 0.957 107 T CB 1.699 70.627 68.868 0.100 0.000 0.942 107 T HN 1.131 nan 8.240 nan 0.000 0.439 108 L N 4.756 125.982 121.223 0.005 0.000 2.380 108 L HA 0.619 4.958 4.340 -0.001 0.000 0.273 108 L C -0.860 176.029 176.870 0.032 0.000 1.138 108 L CA 0.048 54.903 54.840 0.024 0.000 0.832 108 L CB 0.632 42.687 42.059 -0.007 0.000 1.124 108 L HN 0.464 nan 8.230 nan 0.000 0.454 109 V N 4.567 124.528 119.914 0.079 0.000 2.445 109 V HA 0.322 4.441 4.120 -0.001 0.000 0.283 109 V C -0.215 175.922 176.094 0.071 0.000 1.014 109 V CA -0.486 61.825 62.300 0.017 0.000 0.852 109 V CB 1.517 33.261 31.823 -0.132 0.000 1.021 109 V HN 0.876 nan 8.190 nan 0.000 0.435 110 T N 4.593 119.179 114.554 0.053 0.000 2.744 110 T HA 0.489 4.839 4.350 -0.001 0.000 0.291 110 T C -0.112 174.672 174.700 0.140 0.000 0.957 110 T CA -0.234 61.933 62.100 0.111 0.000 1.002 110 T CB 1.398 70.307 68.868 0.069 0.000 0.919 110 T HN 0.289 nan 8.240 nan 0.000 0.468 111 V N 3.630 123.639 119.914 0.158 0.000 2.347 111 V HA 0.736 4.855 4.120 -0.001 0.000 0.280 111 V C 0.087 176.275 176.094 0.157 0.000 1.021 111 V CA -0.330 62.048 62.300 0.131 0.000 0.847 111 V CB 1.290 33.165 31.823 0.086 0.000 0.990 111 V HN 0.936 nan 8.190 nan 0.000 0.444 112 S N 2.645 118.440 115.700 0.158 0.000 2.565 112 S HA 0.377 4.847 4.470 -0.001 0.000 0.269 112 S C 0.824 175.404 174.600 -0.034 0.000 1.153 112 S CA 0.170 58.410 58.200 0.066 0.000 0.835 112 S CB 2.108 65.376 63.200 0.114 0.000 1.122 112 S HN 0.893 nan 8.310 nan 0.000 0.462 113 S N 1.791 117.416 115.700 -0.125 0.000 2.501 113 S HA 0.397 4.867 4.470 -0.001 0.000 0.220 113 S C 0.962 175.429 174.600 -0.222 0.000 0.997 113 S CA 0.394 58.518 58.200 -0.128 0.000 0.919 113 S CB -0.438 62.697 63.200 -0.108 0.000 0.778 113 S HN 1.194 nan 8.310 nan 0.000 0.523 114 A N 1.641 124.191 122.820 -0.452 0.000 2.425 114 A HA 0.599 4.918 4.320 -0.001 0.000 0.242 114 A C 0.423 177.684 177.584 -0.538 0.000 1.077 114 A CA -0.300 51.345 52.037 -0.653 0.000 0.781 114 A CB 0.187 18.501 19.000 -1.143 0.000 1.020 114 A HN 0.389 nan 8.150 nan 0.000 0.494 115 S N -0.203 115.349 115.700 -0.246 0.000 2.651 115 S HA 0.482 4.952 4.470 -0.001 0.000 0.291 115 S C 0.398 175.179 174.600 0.301 0.000 1.141 115 S CA -0.466 57.764 58.200 0.050 0.000 1.027 115 S CB 1.222 64.444 63.200 0.038 0.000 1.043 115 S HN 0.789 nan 8.310 nan 0.000 0.530 116 T N 3.158 117.936 114.554 0.374 0.000 2.937 116 T HA 0.279 4.628 4.350 -0.001 0.000 0.316 116 T C -0.075 174.801 174.700 0.292 0.000 1.079 116 T CA 0.266 62.597 62.100 0.386 0.000 1.131 116 T CB -0.242 68.756 68.868 0.217 0.000 1.000 116 T HN 0.695 nan 8.240 nan 0.000 0.549 117 K N 0.353 120.955 120.400 0.338 0.000 2.688 117 K HA 0.470 4.790 4.320 -0.001 0.000 0.270 117 K C -0.310 176.435 176.600 0.241 0.000 1.013 117 K CA -1.127 55.307 56.287 0.245 0.000 0.924 117 K CB 0.266 32.870 32.500 0.173 0.000 1.378 117 K HN 0.655 nan 8.250 nan 0.000 0.402 118 G N 2.306 111.221 108.800 0.192 0.000 2.636 118 G HA2 0.436 4.396 3.960 -0.001 0.000 0.246 118 G HA3 0.436 4.396 3.960 -0.001 0.000 0.246 118 G C -2.272 172.625 174.900 -0.004 0.000 1.216 118 G CA -0.982 44.177 45.100 0.099 0.000 0.854 118 G HN 0.551 nan 8.290 nan 0.000 0.572 119 P HA 0.329 nan 4.420 nan 0.000 0.283 119 P C -0.513 176.722 177.300 -0.108 0.000 1.271 119 P CA -0.479 62.587 63.100 -0.057 0.000 0.841 119 P CB 1.824 33.416 31.700 -0.181 0.000 1.122 120 S N -0.292 115.325 115.700 -0.137 0.000 2.654 120 S HA 0.479 4.948 4.470 -0.001 0.000 0.283 120 S C -0.229 174.058 174.600 -0.522 0.000 1.180 120 S CA -0.559 57.432 58.200 -0.348 0.000 1.021 120 S CB 0.810 63.780 63.200 -0.384 0.000 1.018 120 S HN 0.253 nan 8.310 nan 0.000 0.532 121 V N 3.193 122.696 119.914 -0.685 0.000 2.447 121 V HA 0.458 4.578 4.120 -0.001 0.000 0.292 121 V C -1.422 174.338 176.094 -0.558 0.000 1.021 121 V CA -0.574 61.423 62.300 -0.504 0.000 0.850 121 V CB 0.422 32.084 31.823 -0.268 0.000 1.005 121 V HN 0.716 nan 8.190 nan 0.000 0.426 122 F N 6.234 126.200 119.950 0.026 0.000 2.450 122 F HA 0.678 5.205 4.527 -0.001 0.000 0.332 122 F C -1.996 173.837 175.800 0.055 0.000 1.093 122 F CA -2.933 55.090 58.000 0.038 0.000 1.003 122 F CB 1.726 40.749 39.000 0.039 0.000 1.151 122 F HN 0.260 nan 8.300 nan 0.000 0.474 123 P HA 0.198 nan 4.420 nan 0.000 0.278 123 P C -0.774 176.634 177.300 0.179 0.000 1.238 123 P CA -0.370 62.845 63.100 0.192 0.000 0.794 123 P CB 1.747 33.545 31.700 0.163 0.000 0.955 124 L N 2.244 123.572 121.223 0.175 0.000 2.719 124 L HA 0.358 4.698 4.340 -0.001 0.000 0.236 124 L C 0.865 177.798 176.870 0.105 0.000 1.221 124 L CA -0.784 54.136 54.840 0.132 0.000 1.048 124 L CB -0.691 41.453 42.059 0.141 0.000 1.364 124 L HN 0.432 nan 8.230 nan 0.000 0.447 125 A N 2.525 125.402 122.820 0.096 0.000 2.624 125 A HA 0.202 4.521 4.320 -0.001 0.000 0.231 125 A C -1.944 175.669 177.584 0.048 0.000 1.034 125 A CA -0.411 51.672 52.037 0.077 0.000 0.754 125 A CB -0.755 18.286 19.000 0.067 0.000 0.953 125 A HN 0.421 nan 8.150 nan 0.000 0.509 126 P HA 0.035 nan 4.420 nan 0.000 0.264 126 P C 0.390 177.697 177.300 0.011 0.000 1.183 126 P CA 0.377 63.481 63.100 0.007 0.000 0.763 126 P CB 0.489 32.196 31.700 0.012 0.000 0.807 127 S N 0.949 116.649 115.700 0.001 0.000 2.881 127 S HA -0.035 4.434 4.470 -0.001 0.000 0.228 127 S C 1.011 175.614 174.600 0.005 0.000 0.965 127 S CA 0.500 58.703 58.200 0.004 0.000 0.998 127 S CB -0.830 62.370 63.200 0.001 0.000 0.795 127 S HN 0.360 nan 8.310 nan 0.000 0.518 128 S N 1.546 117.252 115.700 0.008 0.000 3.048 128 S HA 0.104 4.573 4.470 -0.001 0.000 0.254 128 S C 1.256 175.864 174.600 0.013 0.000 1.084 128 S CA 0.144 58.351 58.200 0.011 0.000 1.195 128 S CB -0.084 63.126 63.200 0.016 0.000 0.870 128 S HN 0.531 nan 8.310 nan 0.000 0.483 129 K N -0.296 120.111 120.400 0.011 0.000 2.286 129 K HA 0.241 4.560 4.320 -0.001 0.000 0.203 129 K C 1.506 178.111 176.600 0.008 0.000 1.078 129 K CA 0.380 56.673 56.287 0.011 0.000 0.957 129 K CB 0.152 32.659 32.500 0.012 0.000 1.018 129 K HN 0.093 nan 8.250 nan 0.000 0.484 130 S N -0.089 115.615 115.700 0.007 0.000 3.316 130 S HA 0.069 4.539 4.470 -0.001 0.000 0.174 130 S C -0.204 174.398 174.600 0.004 0.000 0.734 130 S CA -0.336 57.867 58.200 0.005 0.000 0.861 130 S CB 0.165 63.368 63.200 0.004 0.000 1.009 130 S HN 0.103 nan 8.310 nan 0.000 0.728 131 T N 3.173 117.729 114.554 0.003 0.000 2.343 131 T HA -0.088 4.262 4.350 -0.001 0.000 0.183 131 T C -0.159 174.542 174.700 0.002 0.000 1.034 131 T CA 0.566 62.667 62.100 0.002 0.000 1.198 131 T CB -0.215 68.653 68.868 0.001 0.000 0.977 131 T HN 0.285 nan 8.240 nan 0.000 0.433 132 S N 2.728 118.429 115.700 0.002 0.000 2.434 132 S HA 0.658 5.127 4.470 -0.001 0.000 0.318 132 S C 0.469 175.069 174.600 0.001 0.000 1.062 132 S CA 0.114 58.315 58.200 0.002 0.000 1.116 132 S CB 0.101 63.302 63.200 0.002 0.000 0.977 132 S HN 1.034 nan 8.310 nan 0.000 0.480 133 G N 2.657 111.457 108.800 -0.000 0.000 2.604 133 G HA2 0.522 4.482 3.960 -0.001 0.000 0.242 133 G HA3 0.522 4.482 3.960 -0.001 0.000 0.242 133 G C 0.293 175.192 174.900 -0.002 0.000 1.208 133 G CA 0.009 45.108 45.100 -0.001 0.000 0.912 133 G HN 0.767 nan 8.290 nan 0.000 0.502 134 G N -0.934 107.863 108.800 -0.004 0.000 2.759 134 G HA2 0.425 4.385 3.960 -0.001 0.000 0.208 134 G HA3 0.425 4.385 3.960 -0.001 0.000 0.208 134 G C 0.549 175.443 174.900 -0.010 0.000 1.076 134 G CA 1.362 46.459 45.100 -0.005 0.000 0.789 134 G HN 1.225 nan 8.290 nan 0.000 0.546 135 T N -0.741 113.803 114.554 -0.016 0.000 2.823 135 T HA 0.774 5.124 4.350 -0.001 0.000 0.279 135 T C -0.328 174.350 174.700 -0.036 0.000 0.998 135 T CA -0.356 61.726 62.100 -0.030 0.000 0.994 135 T CB 2.492 71.340 68.868 -0.033 0.000 0.960 135 T HN 0.406 nan 8.240 nan 0.000 0.448 136 A N 1.708 124.494 122.820 -0.058 0.000 2.330 136 A HA 0.941 5.260 4.320 -0.001 0.000 0.329 136 A C -0.059 177.466 177.584 -0.097 0.000 1.135 136 A CA -1.016 50.984 52.037 -0.062 0.000 0.817 136 A CB 1.052 20.017 19.000 -0.057 0.000 1.269 136 A HN 1.415 nan 8.150 nan 0.000 0.469 137 A N 0.607 123.383 122.820 -0.073 0.000 2.330 137 A HA 0.792 5.111 4.320 -0.001 0.000 0.327 137 A C -0.725 176.806 177.584 -0.087 0.000 1.155 137 A CA -0.351 51.640 52.037 -0.078 0.000 0.803 137 A CB 0.495 19.484 19.000 -0.018 0.000 1.208 137 A HN 2.188 nan 8.150 nan 0.000 0.477 138 L N -0.209 120.932 121.223 -0.137 0.000 2.710 138 L HA 1.023 5.362 4.340 -0.001 0.000 0.260 138 L C -0.194 176.621 176.870 -0.092 0.000 0.993 138 L CA 0.440 55.221 54.840 -0.100 0.000 0.877 138 L CB 1.267 43.235 42.059 -0.152 0.000 1.461 138 L HN 1.550 nan 8.230 nan 0.000 0.413 139 G N -0.642 108.233 108.800 0.125 0.000 2.450 139 G HA2 0.568 4.528 3.960 -0.001 0.000 0.273 139 G HA3 0.568 4.528 3.960 -0.001 0.000 0.273 139 G C -1.781 173.411 174.900 0.486 0.000 1.221 139 G CA 0.068 45.420 45.100 0.420 0.000 0.900 139 G HN 0.921 nan 8.290 nan 0.000 0.483 140 c N -0.648 118.203 118.600 0.418 0.000 2.783 140 c HA 0.723 5.293 4.570 -0.001 0.000 0.312 140 c C -0.734 173.466 174.090 0.183 0.000 1.182 140 c CA -0.556 55.906 56.329 0.220 0.000 1.432 140 c CB 0.928 43.465 42.510 0.045 0.000 1.933 140 c HN 0.829 nan 8.230 nan 0.000 0.473 141 L N 3.398 124.725 121.223 0.173 0.000 2.276 141 L HA 0.689 5.028 4.340 -0.001 0.000 0.286 141 L C -0.662 176.292 176.870 0.139 0.000 1.024 141 L CA 0.162 55.116 54.840 0.190 0.000 0.826 141 L CB 0.964 43.178 42.059 0.257 0.000 1.211 141 L HN 0.517 nan 8.230 nan 0.000 0.422 142 V N 6.095 126.075 119.914 0.109 0.000 2.334 142 V HA 0.403 4.522 4.120 -0.001 0.000 0.267 142 V C 0.128 176.338 176.094 0.193 0.000 1.040 142 V CA -0.456 61.872 62.300 0.046 0.000 0.866 142 V CB 0.826 32.614 31.823 -0.059 0.000 1.019 142 V HN 0.786 nan 8.190 nan 0.000 0.468 143 K N 3.274 123.786 120.400 0.187 0.000 2.259 143 K HA 0.437 4.756 4.320 -0.001 0.000 0.249 143 K C -0.642 176.099 176.600 0.235 0.000 0.942 143 K CA -0.585 55.858 56.287 0.260 0.000 0.816 143 K CB 1.199 33.892 32.500 0.323 0.000 1.155 143 K HN 0.604 nan 8.250 nan 0.000 0.428 144 D N 2.169 122.684 120.400 0.191 0.000 2.746 144 D HA -0.229 4.411 4.640 -0.001 0.000 0.241 144 D C -1.190 175.205 176.300 0.159 0.000 1.140 144 D CA 1.250 55.320 54.000 0.117 0.000 0.707 144 D CB -1.483 39.380 40.800 0.105 0.000 1.034 144 D HN 0.503 nan 8.370 nan 0.000 0.423 145 Y N -1.398 118.938 120.300 0.059 0.000 2.570 145 Y HA 0.801 5.350 4.550 -0.001 0.000 0.345 145 Y C -1.047 174.993 175.900 0.233 0.000 1.014 145 Y CA -1.768 56.339 58.100 0.012 0.000 1.063 145 Y CB 1.759 40.086 38.460 -0.222 0.000 1.272 145 Y HN -0.030 nan 8.280 nan 0.000 0.477 146 F N 3.901 123.954 119.950 0.171 0.000 2.654 146 F HA 0.669 5.196 4.527 -0.001 0.000 0.314 146 F C -3.242 172.793 175.800 0.392 0.000 1.116 146 F CA -1.834 56.313 58.000 0.246 0.000 1.017 146 F CB 2.391 41.437 39.000 0.076 0.000 1.285 146 F HN 0.481 nan 8.300 nan 0.000 0.448 147 P HA 0.301 nan 4.420 nan 0.000 0.307 147 P C -1.100 176.248 177.300 0.081 0.000 1.307 147 P CA -0.369 62.394 63.100 -0.560 0.000 0.814 147 P CB 1.647 32.707 31.700 -1.067 0.000 1.311 148 E N 0.335 120.470 120.200 -0.109 0.000 2.422 148 E HA 0.155 4.504 4.350 -0.001 0.000 0.260 148 E C -1.737 174.858 176.600 -0.008 0.000 1.108 148 E CA -0.644 55.711 56.400 -0.075 0.000 0.943 148 E CB -0.230 29.257 29.700 -0.356 0.000 0.961 148 E HN 0.448 nan 8.360 nan 0.000 0.443 149 P HA 0.407 nan 4.420 nan 0.000 0.310 149 P C -1.171 176.195 177.300 0.110 0.000 1.292 149 P CA -0.596 62.541 63.100 0.061 0.000 0.861 149 P CB 1.744 33.444 31.700 0.000 0.000 1.337 150 V N -0.678 119.244 119.914 0.014 0.000 2.962 150 V HA 0.680 4.800 4.120 -0.001 0.000 0.313 150 V C -0.950 175.101 176.094 -0.071 0.000 1.099 150 V CA -0.463 61.791 62.300 -0.077 0.000 0.971 150 V CB 2.198 33.786 31.823 -0.392 0.000 1.028 150 V HN 0.908 nan 8.190 nan 0.000 0.430 151 T N 2.132 116.640 114.554 -0.076 0.000 2.863 151 T HA 0.824 5.173 4.350 -0.001 0.000 0.285 151 T C -1.052 173.595 174.700 -0.089 0.000 1.009 151 T CA -0.696 61.368 62.100 -0.061 0.000 0.989 151 T CB 1.592 70.433 68.868 -0.045 0.000 1.004 151 T HN 0.633 nan 8.240 nan 0.000 0.455 152 V N 2.769 122.637 119.914 -0.077 0.000 2.531 152 V HA 0.768 4.888 4.120 -0.001 0.000 0.301 152 V C 0.033 176.062 176.094 -0.109 0.000 1.034 152 V CA -0.691 61.533 62.300 -0.127 0.000 0.865 152 V CB 1.746 33.498 31.823 -0.117 0.000 0.995 152 V HN 1.287 nan 8.190 nan 0.000 0.424 153 S N 2.859 118.449 115.700 -0.184 0.000 2.709 153 S HA 0.840 5.309 4.470 -0.001 0.000 0.302 153 S C -1.640 172.815 174.600 -0.241 0.000 1.127 153 S CA -0.793 57.350 58.200 -0.096 0.000 0.905 153 S CB 2.012 65.188 63.200 -0.040 0.000 1.151 153 S HN 0.529 nan 8.310 nan 0.000 0.510 154 W N 0.540 121.850 121.300 0.016 0.000 2.785 154 W HA 0.530 5.190 4.660 -0.001 0.000 0.333 154 W C -0.370 176.173 176.519 0.039 0.000 1.062 154 W CA -0.272 57.096 57.345 0.039 0.000 1.233 154 W CB 1.111 30.602 29.460 0.052 0.000 1.413 154 W HN 0.836 nan 8.180 nan 0.000 0.489 155 N N 1.851 120.713 118.700 0.270 0.000 2.725 155 N HA -0.237 4.503 4.740 -0.001 0.000 0.251 155 N C 0.230 175.792 175.510 0.086 0.000 1.031 155 N CA 1.649 54.793 53.050 0.157 0.000 0.720 155 N CB -1.732 36.853 38.487 0.163 0.000 0.930 155 N HN 0.544 nan 8.380 nan 0.000 0.543 156 S N -2.895 112.833 115.700 0.046 0.000 3.445 156 S HA -0.171 4.299 4.470 -0.001 0.000 0.319 156 S C 1.346 175.965 174.600 0.030 0.000 1.209 156 S CA 1.916 60.127 58.200 0.018 0.000 0.934 156 S CB -1.513 61.693 63.200 0.011 0.000 0.999 156 S HN 1.731 nan 8.310 nan 0.000 0.582 157 G N -0.693 108.142 108.800 0.060 0.000 2.176 157 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.232 157 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.232 157 G C 0.748 175.687 174.900 0.066 0.000 0.986 157 G CA 0.836 45.973 45.100 0.061 0.000 0.643 157 G HN 1.615 nan 8.290 nan 0.000 0.522 158 A N -0.977 121.888 122.820 0.074 0.000 2.016 158 A HA 0.604 4.923 4.320 -0.001 0.000 0.217 158 A C 1.103 178.732 177.584 0.076 0.000 1.162 158 A CA 1.631 53.705 52.037 0.061 0.000 0.662 158 A CB 0.102 19.133 19.000 0.050 0.000 0.812 158 A HN 1.318 nan 8.150 nan 0.000 0.450 159 L N 0.575 121.872 121.223 0.123 0.000 2.305 159 L HA 0.553 4.892 4.340 -0.001 0.000 0.284 159 L C 0.650 177.591 176.870 0.117 0.000 1.013 159 L CA 0.914 55.828 54.840 0.123 0.000 0.819 159 L CB 1.651 43.822 42.059 0.188 0.000 1.227 159 L HN 0.250 nan 8.230 nan 0.000 0.417 160 T N -1.056 113.527 114.554 0.048 0.000 3.051 160 T HA 0.164 4.514 4.350 -0.001 0.000 0.254 160 T C 0.704 175.380 174.700 -0.039 0.000 0.916 160 T CA 0.280 62.397 62.100 0.028 0.000 0.894 160 T CB -0.187 68.699 68.868 0.030 0.000 1.251 160 T HN 0.460 nan 8.240 nan 0.000 0.517 161 S N 1.140 116.810 115.700 -0.050 0.000 2.516 161 S HA 0.454 4.924 4.470 -0.001 0.000 0.282 161 S C 1.547 176.058 174.600 -0.149 0.000 1.286 161 S CA 0.839 58.990 58.200 -0.082 0.000 1.066 161 S CB -0.360 62.807 63.200 -0.055 0.000 0.884 161 S HN 1.406 nan 8.310 nan 0.000 0.491 162 G N 3.043 111.723 108.800 -0.200 0.000 2.143 162 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.249 162 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.249 162 G C -0.002 174.618 174.900 -0.465 0.000 0.981 162 G CA 0.103 45.021 45.100 -0.302 0.000 0.665 162 G HN 0.911 nan 8.290 nan 0.000 0.528 163 V N 0.741 120.417 119.914 -0.397 0.000 2.432 163 V HA 0.532 4.652 4.120 -0.001 0.000 0.275 163 V C 0.225 176.089 176.094 -0.384 0.000 1.043 163 V CA -0.419 61.679 62.300 -0.336 0.000 0.925 163 V CB 1.217 32.980 31.823 -0.100 0.000 0.985 163 V HN 0.413 nan 8.190 nan 0.000 0.466 164 H N 1.776 120.793 119.070 -0.088 0.000 2.762 164 H HA 0.408 4.963 4.556 -0.001 0.000 0.310 164 H C -0.328 174.899 175.328 -0.168 0.000 1.004 164 H CA -0.434 55.477 56.048 -0.230 0.000 1.267 164 H CB 1.287 30.816 29.762 -0.389 0.000 1.437 164 H HN 0.581 nan 8.280 nan 0.000 0.498 165 T N 4.910 119.457 114.554 -0.012 0.000 2.929 165 T HA 0.174 4.524 4.350 -0.001 0.000 0.331 165 T C 0.047 174.762 174.700 0.024 0.000 1.120 165 T CA -0.606 61.548 62.100 0.090 0.000 0.973 165 T CB -0.378 68.553 68.868 0.105 0.000 1.036 165 T HN 0.254 nan 8.240 nan 0.000 0.502 166 F N 3.528 123.555 119.950 0.128 0.000 2.545 166 F HA 0.253 4.780 4.527 -0.001 0.000 0.348 166 F C -1.431 174.423 175.800 0.090 0.000 1.163 166 F CA -1.689 56.369 58.000 0.098 0.000 1.331 166 F CB -0.241 38.812 39.000 0.089 0.000 1.138 166 F HN 0.326 nan 8.300 nan 0.000 0.602 167 P HA 0.204 nan 4.420 nan 0.000 0.272 167 P C -1.030 176.393 177.300 0.204 0.000 1.230 167 P CA -0.313 62.897 63.100 0.183 0.000 0.788 167 P CB 0.564 32.351 31.700 0.145 0.000 0.949 168 A N 1.842 124.763 122.820 0.168 0.000 2.351 168 A HA 0.441 4.761 4.320 -0.001 0.000 0.257 168 A C -0.283 177.416 177.584 0.191 0.000 1.087 168 A CA -0.111 52.046 52.037 0.201 0.000 0.798 168 A CB 0.137 19.245 19.000 0.180 0.000 1.033 168 A HN 0.366 nan 8.150 nan 0.000 0.488 169 V N 1.653 121.695 119.914 0.214 0.000 2.769 169 V HA 0.393 4.513 4.120 -0.001 0.000 0.312 169 V C -0.666 175.553 176.094 0.210 0.000 1.061 169 V CA -0.618 61.791 62.300 0.180 0.000 0.931 169 V CB 1.700 33.589 31.823 0.109 0.000 1.010 169 V HN 0.804 nan 8.190 nan 0.000 0.433 170 L N 4.326 125.636 121.223 0.144 0.000 2.255 170 L HA 0.470 4.810 4.340 -0.001 0.000 0.289 170 L C 0.172 177.001 176.870 -0.068 0.000 1.046 170 L CA 0.407 55.222 54.840 -0.042 0.000 0.816 170 L CB 0.999 43.020 42.059 -0.063 0.000 1.197 170 L HN 0.714 nan 8.230 nan 0.000 0.427 171 Q N 2.144 121.880 119.800 -0.107 0.000 2.312 171 Q HA 0.208 4.547 4.340 -0.001 0.000 0.236 171 Q C 1.275 177.218 176.000 -0.095 0.000 0.965 171 Q CA 0.269 56.029 55.803 -0.073 0.000 0.894 171 Q CB 0.819 29.523 28.738 -0.057 0.000 1.225 171 Q HN 0.819 nan 8.270 nan 0.000 0.478 172 S N -0.081 115.580 115.700 -0.065 0.000 2.462 172 S HA -0.221 4.249 4.470 -0.001 0.000 0.243 172 S C 1.764 176.313 174.600 -0.085 0.000 1.003 172 S CA 1.373 59.534 58.200 -0.065 0.000 0.970 172 S CB -0.420 62.753 63.200 -0.044 0.000 0.762 172 S HN 0.718 nan 8.310 nan 0.000 0.510 173 S N 0.800 116.444 115.700 -0.093 0.000 2.515 173 S HA 0.348 4.817 4.470 -0.001 0.000 0.231 173 S C 1.715 176.219 174.600 -0.160 0.000 0.987 173 S CA 0.643 58.780 58.200 -0.104 0.000 0.936 173 S CB -0.707 62.442 63.200 -0.084 0.000 0.766 173 S HN 1.428 nan 8.310 nan 0.000 0.528 174 G N 0.371 109.049 108.800 -0.203 0.000 2.176 174 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.232 174 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.232 174 G C -0.146 174.513 174.900 -0.401 0.000 0.986 174 G CA 0.168 45.091 45.100 -0.294 0.000 0.643 174 G HN 0.541 nan 8.290 nan 0.000 0.522 175 L N 0.003 121.033 121.223 -0.323 0.000 2.334 175 L HA 0.700 5.040 4.340 -0.001 0.000 0.273 175 L C 0.559 177.190 176.870 -0.399 0.000 1.013 175 L CA -1.600 53.053 54.840 -0.313 0.000 0.816 175 L CB 0.994 42.972 42.059 -0.135 0.000 1.278 175 L HN 0.037 nan 8.230 nan 0.000 0.431 176 Y N 0.460 120.534 120.300 -0.376 0.000 2.281 176 Y HA 0.458 5.008 4.550 -0.001 0.000 0.337 176 Y C 0.721 176.385 175.900 -0.393 0.000 1.304 176 Y CA 0.001 57.775 58.100 -0.544 0.000 1.465 176 Y CB 1.296 39.139 38.460 -1.027 0.000 1.350 176 Y HN 0.530 nan 8.280 nan 0.000 0.575 177 S N 0.973 116.750 115.700 0.127 0.000 2.543 177 S HA 0.779 5.249 4.470 -0.001 0.000 0.274 177 S C -2.103 172.682 174.600 0.308 0.000 1.149 177 S CA -0.683 57.686 58.200 0.283 0.000 0.866 177 S CB 0.519 63.815 63.200 0.160 0.000 1.111 177 S HN 0.673 nan 8.310 nan 0.000 0.457 178 L N 0.269 121.674 121.223 0.303 0.000 2.869 178 L HA 0.893 5.233 4.340 -0.001 0.000 0.265 178 L C -0.918 176.079 176.870 0.211 0.000 1.011 178 L CA -0.558 54.430 54.840 0.246 0.000 0.913 178 L CB 1.247 43.471 42.059 0.275 0.000 1.490 178 L HN 0.418 nan 8.230 nan 0.000 0.410 179 S N 0.053 115.895 115.700 0.237 0.000 2.526 179 S HA 0.819 5.288 4.470 -0.001 0.000 0.293 179 S C -0.985 173.847 174.600 0.387 0.000 1.092 179 S CA -0.573 57.780 58.200 0.255 0.000 0.980 179 S CB 1.749 65.056 63.200 0.179 0.000 1.048 179 S HN 0.859 nan 8.310 nan 0.000 0.483 180 S N 2.204 118.115 115.700 0.351 0.000 2.552 180 S HA 0.752 5.222 4.470 -0.001 0.000 0.314 180 S C -0.518 174.390 174.600 0.513 0.000 1.099 180 S CA -0.572 57.879 58.200 0.418 0.000 1.070 180 S CB 0.192 63.601 63.200 0.348 0.000 0.998 180 S HN 0.724 nan 8.310 nan 0.000 0.474 181 V N 2.487 122.636 119.914 0.391 0.000 3.155 181 V HA 1.029 5.148 4.120 -0.001 0.000 0.313 181 V C -0.676 175.364 176.094 -0.089 0.000 1.162 181 V CA -0.711 61.707 62.300 0.197 0.000 1.048 181 V CB 1.515 33.486 31.823 0.247 0.000 1.092 181 V HN 0.863 nan 8.190 nan 0.000 0.447 182 V N 1.133 120.879 119.914 -0.279 0.000 3.023 182 V HA 0.698 4.818 4.120 -0.001 0.000 0.294 182 V C -0.434 175.448 176.094 -0.353 0.000 1.324 182 V CA 0.518 62.567 62.300 -0.419 0.000 0.979 182 V CB 2.483 33.864 31.823 -0.736 0.000 1.093 182 V HN 1.579 nan 8.190 nan 0.000 0.434 183 T N 3.273 117.669 114.554 -0.264 0.000 2.767 183 T HA 0.781 5.130 4.350 -0.001 0.000 0.288 183 T C -0.657 173.904 174.700 -0.230 0.000 0.963 183 T CA -0.594 61.388 62.100 -0.197 0.000 1.019 183 T CB 1.380 70.187 68.868 -0.102 0.000 0.923 183 T HN 1.042 nan 8.240 nan 0.000 0.468 184 V N 4.067 123.836 119.914 -0.241 0.000 2.925 184 V HA 0.531 4.651 4.120 -0.001 0.000 0.311 184 V C -2.623 173.414 176.094 -0.097 0.000 1.104 184 V CA -2.829 59.350 62.300 -0.200 0.000 0.954 184 V CB 2.460 34.063 31.823 -0.366 0.000 1.022 184 V HN 0.728 nan 8.190 nan 0.000 0.427 185 P HA -0.002 nan 4.420 nan 0.000 0.255 185 P C 0.897 178.203 177.300 0.011 0.000 1.173 185 P CA 0.793 63.890 63.100 -0.006 0.000 0.780 185 P CB 0.449 32.157 31.700 0.014 0.000 0.758 186 S N 2.351 118.051 115.700 -0.000 0.000 2.402 186 S HA -0.236 4.233 4.470 -0.001 0.000 0.233 186 S C 1.850 176.468 174.600 0.030 0.000 1.030 186 S CA 1.710 59.916 58.200 0.011 0.000 1.003 186 S CB -1.271 61.931 63.200 0.003 0.000 0.813 186 S HN 0.515 nan 8.310 nan 0.000 0.477 187 S N 1.341 117.056 115.700 0.026 0.000 2.419 187 S HA -0.051 4.419 4.470 -0.001 0.000 0.233 187 S C 1.848 176.473 174.600 0.042 0.000 1.016 187 S CA 1.096 59.313 58.200 0.028 0.000 0.974 187 S CB -0.862 62.349 63.200 0.019 0.000 0.786 187 S HN 0.533 nan 8.310 nan 0.000 0.492 188 S N 0.652 116.391 115.700 0.065 0.000 2.481 188 S HA 0.220 4.690 4.470 -0.001 0.000 0.231 188 S C 0.702 175.373 174.600 0.119 0.000 0.996 188 S CA -0.154 58.103 58.200 0.095 0.000 0.942 188 S CB -0.726 62.572 63.200 0.163 0.000 0.768 188 S HN 0.505 nan 8.310 nan 0.000 0.520 189 L N 0.297 121.595 121.223 0.125 0.000 2.473 189 L HA 0.338 4.678 4.340 -0.001 0.000 0.268 189 L C 1.923 178.833 176.870 0.067 0.000 1.215 189 L CA 0.318 55.235 54.840 0.128 0.000 0.823 189 L CB -0.122 41.997 42.059 0.100 0.000 1.099 189 L HN 0.386 nan 8.230 nan 0.000 0.483 190 G N 0.218 109.053 108.800 0.058 0.000 2.377 190 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.250 190 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.250 190 G C 0.857 175.763 174.900 0.011 0.000 1.039 190 G CA 1.049 46.167 45.100 0.032 0.000 0.625 190 G HN 0.768 nan 8.290 nan 0.000 0.526 191 T N -3.354 111.201 114.554 0.001 0.000 3.019 191 T HA 0.465 4.815 4.350 -0.001 0.000 0.247 191 T C 0.842 175.502 174.700 -0.066 0.000 0.992 191 T CA 1.178 63.265 62.100 -0.022 0.000 1.036 191 T CB 0.350 69.211 68.868 -0.012 0.000 1.063 191 T HN 0.563 nan 8.240 nan 0.000 0.476 192 Q N 3.776 123.514 119.800 -0.104 0.000 2.331 192 Q HA 0.440 4.779 4.340 -0.001 0.000 0.257 192 Q C -0.457 175.262 176.000 -0.468 0.000 0.957 192 Q CA -0.365 55.276 55.803 -0.271 0.000 0.923 192 Q CB 0.901 29.460 28.738 -0.298 0.000 1.212 192 Q HN 0.498 nan 8.270 nan 0.000 0.443 193 T N 2.043 116.367 114.554 -0.382 0.000 2.817 193 T HA 0.441 4.791 4.350 -0.001 0.000 0.293 193 T C -0.570 173.873 174.700 -0.429 0.000 0.964 193 T CA -0.358 61.569 62.100 -0.288 0.000 1.085 193 T CB 0.268 69.071 68.868 -0.108 0.000 0.921 193 T HN 0.413 nan 8.240 nan 0.000 0.502 194 Y N 2.343 122.712 120.300 0.114 0.000 2.331 194 Y HA 0.624 5.173 4.550 -0.001 0.000 0.338 194 Y C 0.217 176.306 175.900 0.315 0.000 0.992 194 Y CA -1.548 56.678 58.100 0.212 0.000 1.121 194 Y CB 1.293 39.841 38.460 0.148 0.000 1.184 194 Y HN 0.597 nan 8.280 nan 0.000 0.469 195 I N 4.055 124.921 120.570 0.493 0.000 2.478 195 I HA 0.317 4.487 4.170 -0.001 0.000 0.287 195 I C -0.754 175.355 176.117 -0.013 0.000 1.042 195 I CA -0.877 60.561 61.300 0.230 0.000 1.067 195 I CB 1.248 39.303 38.000 0.091 0.000 1.233 195 I HN 0.654 nan 8.210 nan 0.000 0.431 196 c N 2.977 121.250 118.600 -0.544 0.000 2.369 196 c HA 0.566 5.136 4.570 -0.001 0.000 0.358 196 c C -0.062 173.687 174.090 -0.567 0.000 1.274 196 c CA -0.758 54.828 56.329 -1.237 0.000 1.935 196 c CB -0.555 40.953 42.510 -1.670 0.000 2.431 196 c HN 0.803 nan 8.230 nan 0.000 0.545 197 N N 1.833 120.245 118.700 -0.480 0.000 2.424 197 N HA 0.570 5.309 4.740 -0.001 0.000 0.271 197 N C -1.080 174.276 175.510 -0.258 0.000 0.985 197 N CA -0.570 52.317 53.050 -0.271 0.000 0.921 197 N CB 1.792 40.174 38.487 -0.176 0.000 1.149 197 N HN 0.632 nan 8.380 nan 0.000 0.492 198 V N 2.060 121.848 119.914 -0.209 0.000 2.417 198 V HA 0.373 4.492 4.120 -0.001 0.000 0.291 198 V C -0.324 175.692 176.094 -0.130 0.000 1.024 198 V CA -0.765 61.424 62.300 -0.186 0.000 0.861 198 V CB 1.197 32.901 31.823 -0.199 0.000 0.985 198 V HN 0.693 nan 8.190 nan 0.000 0.436 199 N N 1.970 120.605 118.700 -0.108 0.000 2.399 199 N HA 0.336 5.075 4.740 -0.001 0.000 0.284 199 N C -0.940 174.559 175.510 -0.018 0.000 1.025 199 N CA -0.510 52.502 53.050 -0.062 0.000 0.885 199 N CB 1.101 39.551 38.487 -0.062 0.000 1.339 199 N HN 0.832 nan 8.380 nan 0.000 0.487 200 H N 3.237 122.237 119.070 -0.117 0.000 2.736 200 H HA 0.152 4.708 4.556 -0.001 0.000 0.271 200 H C 0.570 175.862 175.328 -0.060 0.000 1.184 200 H CA -0.481 55.503 56.048 -0.107 0.000 1.378 200 H CB 1.027 30.723 29.762 -0.110 0.000 1.428 200 H HN 0.569 nan 8.280 nan 0.000 0.500 201 K N 4.926 125.171 120.400 -0.258 0.000 2.034 201 K HA -0.106 4.213 4.320 -0.001 0.000 0.214 201 K C -1.174 175.233 176.600 -0.323 0.000 1.051 201 K CA 1.890 58.034 56.287 -0.237 0.000 0.931 201 K CB -0.877 31.522 32.500 -0.168 0.000 0.715 201 K HN 0.445 nan 8.250 nan 0.000 0.446 202 P HA -0.152 nan 4.420 nan 0.000 0.212 202 P C 1.064 178.228 177.300 -0.226 0.000 1.178 202 P CA 2.250 65.112 63.100 -0.396 0.000 0.915 202 P CB -0.214 31.209 31.700 -0.463 0.000 0.788 203 S N -1.960 113.619 115.700 -0.202 0.000 2.607 203 S HA 0.006 4.475 4.470 -0.001 0.000 0.224 203 S C 1.014 175.631 174.600 0.028 0.000 0.969 203 S CA 0.570 58.814 58.200 0.074 0.000 0.927 203 S CB -1.495 61.897 63.200 0.320 0.000 0.772 203 S HN 0.165 nan 8.310 nan 0.000 0.533 204 N N 0.350 119.019 118.700 -0.052 0.000 2.708 204 N HA -0.162 4.577 4.740 -0.001 0.000 0.251 204 N C -0.839 174.670 175.510 -0.002 0.000 1.123 204 N CA 1.279 54.308 53.050 -0.035 0.000 0.739 204 N CB -2.019 36.455 38.487 -0.021 0.000 1.113 204 N HN 0.527 nan 8.380 nan 0.000 0.561 205 T N 0.911 115.489 114.554 0.039 0.000 2.869 205 T HA 0.315 4.664 4.350 -0.001 0.000 0.295 205 T C 0.012 174.717 174.700 0.008 0.000 0.987 205 T CA -0.117 62.007 62.100 0.040 0.000 1.109 205 T CB 1.467 70.383 68.868 0.080 0.000 0.932 205 T HN 0.078 nan 8.240 nan 0.000 0.518 206 K N 3.405 123.794 120.400 -0.019 0.000 2.668 206 K HA 0.485 4.805 4.320 -0.001 0.000 0.246 206 K C -1.571 174.997 176.600 -0.054 0.000 0.976 206 K CA -0.447 55.817 56.287 -0.040 0.000 0.902 206 K CB 1.307 33.785 32.500 -0.037 0.000 1.172 206 K HN 0.429 nan 8.250 nan 0.000 0.452 207 V N 2.299 122.166 119.914 -0.078 0.000 2.815 207 V HA 0.553 4.672 4.120 -0.001 0.000 0.314 207 V C -0.694 175.333 176.094 -0.111 0.000 1.064 207 V CA -0.868 61.378 62.300 -0.091 0.000 0.952 207 V CB 2.231 33.987 31.823 -0.111 0.000 1.020 207 V HN 0.595 nan 8.190 nan 0.000 0.439 208 D N 2.123 122.464 120.400 -0.098 0.000 2.863 208 D HA 0.533 5.173 4.640 -0.001 0.000 0.245 208 D C -0.933 175.317 176.300 -0.083 0.000 1.211 208 D CA -0.540 53.399 54.000 -0.102 0.000 0.888 208 D CB 2.334 43.092 40.800 -0.070 0.000 1.483 208 D HN 0.434 nan 8.370 nan 0.000 0.533 209 K N 1.594 121.937 120.400 -0.096 0.000 2.545 209 K HA 0.273 4.593 4.320 -0.001 0.000 0.252 209 K C -0.793 175.815 176.600 0.013 0.000 0.948 209 K CA -0.748 55.513 56.287 -0.044 0.000 0.827 209 K CB 1.428 33.894 32.500 -0.056 0.000 1.128 209 K HN 0.160 nan 8.250 nan 0.000 0.429 210 K N 3.163 123.595 120.400 0.053 0.000 2.270 210 K HA 0.307 4.627 4.320 -0.001 0.000 0.276 210 K C -0.965 175.726 176.600 0.151 0.000 1.023 210 K CA -0.553 55.802 56.287 0.114 0.000 0.955 210 K CB 0.799 33.348 32.500 0.082 0.000 0.975 210 K HN 0.369 nan 8.250 nan 0.000 0.471 211 V N 4.464 124.518 119.914 0.233 0.000 2.313 211 V HA 0.214 4.334 4.120 -0.001 0.000 0.278 211 V C -0.178 176.032 176.094 0.193 0.000 1.017 211 V CA -0.718 61.715 62.300 0.222 0.000 0.823 211 V CB 0.864 32.861 31.823 0.289 0.000 1.010 211 V HN 0.849 nan 8.190 nan 0.000 0.443 212 E N 5.163 125.445 120.200 0.137 0.000 2.318 212 E HA 0.286 4.636 4.350 -0.001 0.000 0.265 212 E C -1.596 175.063 176.600 0.098 0.000 1.069 212 E CA -1.700 54.767 56.400 0.112 0.000 0.893 212 E CB 1.539 31.287 29.700 0.081 0.000 1.076 212 E HN 0.358 nan 8.360 nan 0.000 0.414 213 P HA -0.173 nan 4.420 nan 0.000 0.213 213 P C 0.193 177.525 177.300 0.054 0.000 1.170 213 P CA 1.385 64.526 63.100 0.067 0.000 0.898 213 P CB 0.254 31.989 31.700 0.059 0.000 0.787 214 K N 0.000 120.429 120.400 0.049 0.000 2.780 214 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 214 K CA 0.000 56.312 56.287 0.041 0.000 0.838 214 K CB 0.000 32.521 32.500 0.034 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543