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 1e5p_1_A DATA FIRST_RESID 3 DATA SEQUENCE FAELQGKWYT IVIAADNLEK IEEGGPLRFY FRHIDcYKNc SEXEITFYVI DATA SEQUENCE TNNQcSKTTV IGYLKGNGTY ETQFEGNNIF QPLYITSDKI FFTNKNXDRA DATA SEQUENCE GQETNXIVVA GKGNALTPEE NEILVQFAHE KKIPVENILN ILATDTcPE 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.837 175.800 0.062 0.000 0.967 3 F CA 0.000 58.050 58.000 0.083 0.000 1.383 3 F CB 0.000 39.118 39.000 0.197 0.000 1.145 4 A N 0.075 123.021 122.820 0.210 0.000 2.121 4 A HA -0.071 4.250 4.320 0.000 0.000 0.218 4 A C 1.732 179.374 177.584 0.096 0.000 1.154 4 A CA 1.465 53.576 52.037 0.123 0.000 0.679 4 A CB -0.545 18.501 19.000 0.077 0.000 0.795 4 A HN 0.417 nan 8.150 nan 0.000 0.458 5 E N -0.278 119.986 120.200 0.106 0.000 2.511 5 E HA 0.046 4.397 4.350 0.000 0.000 0.196 5 E C 1.233 177.898 176.600 0.109 0.000 1.066 5 E CA 0.085 56.539 56.400 0.090 0.000 0.871 5 E CB -0.127 29.614 29.700 0.068 0.000 0.863 5 E HN 0.649 nan 8.360 nan 0.000 0.520 6 L N 0.372 121.641 121.223 0.077 0.000 2.341 6 L HA -0.017 4.323 4.340 0.000 0.000 0.214 6 L C 1.291 178.268 176.870 0.180 0.000 1.115 6 L CA 0.014 54.866 54.840 0.021 0.000 0.820 6 L CB -0.020 42.002 42.059 -0.063 0.000 0.944 6 L HN 0.111 nan 8.230 nan 0.000 0.452 7 Q N 1.036 120.915 119.800 0.131 0.000 2.300 7 Q HA 0.422 4.763 4.340 0.000 0.000 0.280 7 Q C 0.040 176.062 176.000 0.037 0.000 1.033 7 Q CA 1.050 56.900 55.803 0.077 0.000 0.903 7 Q CB 0.716 29.461 28.738 0.011 0.000 1.195 7 Q HN 0.264 nan 8.270 nan 0.000 0.386 8 G N 2.517 111.208 108.800 -0.183 0.000 2.359 8 G HA2 -0.074 3.886 3.960 0.000 0.000 0.303 8 G HA3 -0.074 3.886 3.960 0.000 0.000 0.303 8 G C -1.664 172.607 174.900 -1.049 0.000 1.293 8 G CA -0.618 44.155 45.100 -0.545 0.000 0.964 8 G HN 0.743 nan 8.290 nan 0.000 0.531 9 K N -0.527 119.324 120.400 -0.915 0.000 2.322 9 K HA 0.539 4.859 4.320 0.000 0.000 0.283 9 K C -1.098 174.940 176.600 -0.936 0.000 1.042 9 K CA -0.403 55.475 56.287 -0.682 0.000 0.958 9 K CB 0.561 32.854 32.500 -0.345 0.000 0.984 9 K HN 0.482 nan 8.250 nan 0.000 0.473 10 W N 2.685 123.717 121.300 -0.447 0.000 3.167 10 W HA 0.342 5.002 4.660 0.000 0.000 0.324 10 W C -1.359 174.894 176.519 -0.445 0.000 1.230 10 W CA -0.687 56.408 57.345 -0.417 0.000 1.184 10 W CB 1.156 30.311 29.460 -0.508 0.000 1.414 10 W HN 0.403 nan 8.180 nan 0.000 0.551 11 Y N 0.240 120.712 120.300 0.286 0.000 2.524 11 Y HA 0.535 5.085 4.550 0.000 0.000 0.344 11 Y C 0.492 176.549 175.900 0.263 0.000 1.012 11 Y CA -1.334 56.931 58.100 0.274 0.000 1.068 11 Y CB 1.804 40.365 38.460 0.168 0.000 1.249 11 Y HN 0.082 nan 8.280 nan 0.000 0.468 12 T N 3.956 118.751 114.554 0.403 0.000 2.761 12 T HA 0.188 4.538 4.350 0.000 0.000 0.296 12 T C 1.003 175.764 174.700 0.102 0.000 0.934 12 T CA -0.140 62.056 62.100 0.159 0.000 1.091 12 T CB 0.336 69.067 68.868 -0.229 0.000 0.896 12 T HN 0.409 nan 8.240 nan 0.000 0.515 13 I N 3.119 123.720 120.570 0.053 0.000 2.685 13 I HA 0.195 4.365 4.170 0.000 0.000 0.251 13 I C 0.955 177.063 176.117 -0.016 0.000 1.102 13 I CA 0.873 62.189 61.300 0.027 0.000 1.442 13 I CB -0.437 37.570 38.000 0.012 0.000 1.194 13 I HN 0.395 nan 8.210 nan 0.000 0.448 14 V N 1.358 121.244 119.914 -0.046 0.000 3.049 14 V HA 0.602 4.722 4.120 0.000 0.000 0.309 14 V C -1.553 174.499 176.094 -0.070 0.000 1.148 14 V CA -0.615 61.658 62.300 -0.046 0.000 0.990 14 V CB 3.294 35.109 31.823 -0.013 0.000 1.039 14 V HN 0.092 nan 8.190 nan 0.000 0.430 15 I N 4.715 125.243 120.570 -0.069 0.000 2.533 15 I HA 0.829 5.000 4.170 0.000 0.000 0.290 15 I C -0.110 175.997 176.117 -0.016 0.000 1.056 15 I CA -0.686 60.577 61.300 -0.062 0.000 1.057 15 I CB 2.046 39.974 38.000 -0.120 0.000 1.240 15 I HN 0.905 nan 8.210 nan 0.000 0.423 16 A N 4.691 127.519 122.820 0.014 0.000 2.365 16 A HA 0.992 5.313 4.320 0.000 0.000 0.318 16 A C -0.885 176.717 177.584 0.029 0.000 1.091 16 A CA -0.464 51.589 52.037 0.026 0.000 0.763 16 A CB 1.678 20.705 19.000 0.045 0.000 1.248 16 A HN 0.865 nan 8.150 nan 0.000 0.442 17 A N 1.381 124.217 122.820 0.026 0.000 2.572 17 A HA 0.648 4.968 4.320 0.000 0.000 0.295 17 A C 0.140 177.741 177.584 0.029 0.000 1.072 17 A CA -0.000 52.053 52.037 0.027 0.000 0.691 17 A CB 0.985 19.997 19.000 0.020 0.000 1.291 17 A HN 0.891 nan 8.150 nan 0.000 0.404 18 D N 0.266 120.684 120.400 0.031 0.000 2.224 18 D HA -0.078 4.562 4.640 0.000 0.000 0.205 18 D C 0.055 176.370 176.300 0.024 0.000 0.965 18 D CA 1.096 55.114 54.000 0.030 0.000 0.852 18 D CB -0.311 40.509 40.800 0.033 0.000 0.947 18 D HN 0.511 nan 8.370 nan 0.000 0.494 19 N N 0.439 119.152 118.700 0.021 0.000 2.678 19 N HA 0.180 4.920 4.740 0.000 0.000 0.231 19 N C 0.479 175.998 175.510 0.016 0.000 1.038 19 N CA -0.447 52.613 53.050 0.017 0.000 0.932 19 N CB 1.603 40.099 38.487 0.014 0.000 1.176 19 N HN -0.085 nan 8.380 nan 0.000 0.511 20 L N 2.905 124.137 121.223 0.016 0.000 2.131 20 L HA -0.177 4.163 4.340 0.000 0.000 0.210 20 L C 2.479 179.357 176.870 0.013 0.000 1.092 20 L CA 1.742 56.591 54.840 0.015 0.000 0.759 20 L CB -0.298 41.770 42.059 0.016 0.000 0.903 20 L HN 0.562 nan 8.230 nan 0.000 0.435 21 E N -0.765 119.443 120.200 0.013 0.000 2.265 21 E HA -0.249 4.101 4.350 0.000 0.000 0.196 21 E C 1.598 178.206 176.600 0.014 0.000 0.996 21 E CA 0.980 57.388 56.400 0.014 0.000 0.832 21 E CB -0.546 29.162 29.700 0.013 0.000 0.756 21 E HN 0.460 nan 8.360 nan 0.000 0.491 22 K N 0.914 121.322 120.400 0.013 0.000 2.283 22 K HA -0.032 4.288 4.320 0.000 0.000 0.202 22 K C 2.234 178.845 176.600 0.017 0.000 1.048 22 K CA 1.295 57.591 56.287 0.014 0.000 0.948 22 K CB -0.089 32.418 32.500 0.011 0.000 0.742 22 K HN 0.520 nan 8.250 nan 0.000 0.458 23 I N -2.715 117.861 120.570 0.010 0.000 4.154 23 I HA 0.207 4.377 4.170 0.000 0.000 0.334 23 I C 0.293 176.406 176.117 -0.006 0.000 1.371 23 I CA -0.457 60.841 61.300 -0.004 0.000 1.110 23 I CB 0.305 38.295 38.000 -0.017 0.000 1.085 23 I HN -0.191 nan 8.210 nan 0.000 0.398 24 E N 2.665 122.871 120.200 0.010 0.000 2.376 24 E HA 0.085 4.435 4.350 0.000 0.000 0.254 24 E C -0.193 176.427 176.600 0.034 0.000 1.213 24 E CA -0.468 55.943 56.400 0.018 0.000 0.945 24 E CB 0.754 30.466 29.700 0.020 0.000 1.057 24 E HN 0.282 nan 8.360 nan 0.000 0.479 25 E N -0.352 119.875 120.200 0.046 0.000 2.529 25 E HA -0.053 4.297 4.350 0.000 0.000 0.259 25 E C 0.514 177.148 176.600 0.057 0.000 0.966 25 E CA 0.911 57.351 56.400 0.067 0.000 0.937 25 E CB 0.028 29.764 29.700 0.060 0.000 0.923 25 E HN 0.711 nan 8.360 nan 0.000 0.468 26 G N 2.733 111.575 108.800 0.071 0.000 2.217 26 G HA2 -0.243 3.717 3.960 0.000 0.000 0.246 26 G HA3 -0.243 3.717 3.960 0.000 0.000 0.246 26 G C 0.442 175.375 174.900 0.055 0.000 0.990 26 G CA -0.079 45.057 45.100 0.060 0.000 0.627 26 G HN 0.881 nan 8.290 nan 0.000 0.522 27 G N 0.519 109.352 108.800 0.054 0.000 2.444 27 G HA2 0.585 4.545 3.960 0.000 0.000 0.268 27 G HA3 0.585 4.545 3.960 0.000 0.000 0.268 27 G C -0.448 174.489 174.900 0.062 0.000 1.203 27 G CA -0.254 44.872 45.100 0.044 0.000 0.835 27 G HN 0.143 nan 8.290 nan 0.000 0.543 28 P HA -0.004 nan 4.420 nan 0.000 0.229 28 P C 1.075 178.441 177.300 0.110 0.000 1.160 28 P CA 0.675 63.808 63.100 0.055 0.000 0.777 28 P CB 0.319 32.008 31.700 -0.019 0.000 0.814 29 L N -1.048 120.226 121.223 0.086 0.000 2.769 29 L HA 0.282 4.622 4.340 0.000 0.000 0.240 29 L C 1.280 178.231 176.870 0.136 0.000 1.163 29 L CA -0.348 54.556 54.840 0.107 0.000 0.962 29 L CB -0.015 42.072 42.059 0.046 0.000 1.258 29 L HN -0.182 nan 8.230 nan 0.000 0.513 30 R N 2.100 122.648 120.500 0.079 0.000 2.308 30 R HA 0.291 4.631 4.340 0.000 0.000 0.325 30 R C -1.040 175.178 176.300 -0.136 0.000 1.161 30 R CA -0.396 55.656 56.100 -0.080 0.000 1.022 30 R CB 0.145 30.399 30.300 -0.077 0.000 1.091 30 R HN 0.061 nan 8.270 nan 0.000 0.497 31 F N 1.871 121.558 119.950 -0.437 0.000 2.577 31 F HA 0.489 5.016 4.527 0.000 0.000 0.318 31 F C -1.778 173.712 175.800 -0.517 0.000 1.065 31 F CA -1.557 56.214 58.000 -0.382 0.000 0.929 31 F CB 0.912 39.643 39.000 -0.448 0.000 1.237 31 F HN 0.149 nan 8.300 nan 0.000 0.468 32 Y N 3.018 123.333 120.300 0.024 0.000 2.478 32 Y HA 0.460 5.010 4.550 0.000 0.000 0.329 32 Y C -0.527 175.520 175.900 0.244 0.000 0.967 32 Y CA -1.029 57.099 58.100 0.048 0.000 1.255 32 Y CB 0.415 38.981 38.460 0.177 0.000 1.103 32 Y HN 0.511 nan 8.280 nan 0.000 0.497 33 F N 3.023 123.088 119.950 0.193 0.000 2.589 33 F HA 0.086 4.613 4.527 0.000 0.000 0.352 33 F C 1.421 177.368 175.800 0.245 0.000 1.168 33 F CA 0.540 58.702 58.000 0.269 0.000 1.353 33 F CB 0.705 39.802 39.000 0.161 0.000 1.116 33 F HN 0.483 nan 8.300 nan 0.000 0.608 34 R N 0.144 120.918 120.500 0.457 0.000 2.551 34 R HA 0.180 4.521 4.340 0.000 0.000 0.202 34 R C -0.583 175.847 176.300 0.217 0.000 0.861 34 R CA -0.058 56.179 56.100 0.229 0.000 1.018 34 R CB 0.194 30.636 30.300 0.237 0.000 1.435 34 R HN 0.759 nan 8.270 nan 0.000 0.659 35 H N -1.185 118.011 119.070 0.210 0.000 3.060 35 H HA 0.515 5.071 4.556 0.000 0.000 0.330 35 H C -1.569 173.895 175.328 0.227 0.000 1.305 35 H CA -0.464 55.677 56.048 0.154 0.000 1.209 35 H CB 1.590 31.393 29.762 0.068 0.000 1.913 35 H HN -0.126 nan 8.280 nan 0.000 0.534 36 I N 2.885 123.522 120.570 0.112 0.000 2.466 36 I HA 0.282 4.452 4.170 0.000 0.000 0.289 36 I C -1.033 175.172 176.117 0.146 0.000 1.026 36 I CA -0.637 60.755 61.300 0.154 0.000 1.078 36 I CB 1.834 39.879 38.000 0.074 0.000 1.249 36 I HN 0.457 nan 8.210 nan 0.000 0.429 37 D N 5.418 125.916 120.400 0.164 0.000 2.375 37 D HA 0.352 4.992 4.640 0.000 0.000 0.247 37 D C -1.156 175.073 176.300 -0.118 0.000 1.061 37 D CA -0.195 53.828 54.000 0.040 0.000 0.834 37 D CB 2.553 43.426 40.800 0.122 0.000 1.247 37 D HN 0.369 nan 8.370 nan 0.000 0.489 38 c N 2.501 120.932 118.600 -0.282 0.000 2.355 38 c HA 0.513 5.083 4.570 0.000 0.000 0.332 38 c C -0.568 173.208 174.090 -0.524 0.000 1.255 38 c CA -0.575 55.624 56.329 -0.217 0.000 1.792 38 c CB -0.484 41.989 42.510 -0.062 0.000 2.300 38 c HN 0.496 nan 8.230 nan 0.000 0.515 39 Y N 0.815 121.167 120.300 0.086 0.000 2.499 39 Y HA 0.456 5.006 4.550 0.000 0.000 0.347 39 Y C 0.402 176.355 175.900 0.089 0.000 0.987 39 Y CA -1.031 57.116 58.100 0.078 0.000 1.044 39 Y CB 1.023 39.523 38.460 0.067 0.000 1.245 39 Y HN 0.689 nan 8.280 nan 0.000 0.461 40 K N 2.462 122.988 120.400 0.211 0.000 3.939 40 K HA -0.367 3.953 4.320 0.000 0.000 0.281 40 K C -0.115 176.559 176.600 0.123 0.000 0.981 40 K CA 0.958 57.335 56.287 0.151 0.000 0.833 40 K CB -1.095 31.502 32.500 0.160 0.000 1.501 40 K HN 0.940 nan 8.250 nan 0.000 0.445 41 N N -0.524 118.232 118.700 0.094 0.000 2.714 41 N HA -0.288 4.452 4.740 0.000 0.000 0.252 41 N C 0.015 175.602 175.510 0.129 0.000 1.014 41 N CA 0.564 53.663 53.050 0.083 0.000 0.735 41 N CB -0.895 37.626 38.487 0.057 0.000 0.924 41 N HN 0.729 nan 8.380 nan 0.000 0.540 42 c N -0.392 118.301 118.600 0.155 0.000 4.274 42 c HA -0.246 4.324 4.570 0.000 0.000 0.297 42 c C 1.893 176.186 174.090 0.338 0.000 1.446 42 c CA 1.041 57.509 56.329 0.233 0.000 2.016 42 c CB -2.608 40.062 42.510 0.266 0.000 1.273 42 c HN 0.855 nan 8.230 nan 0.000 0.782 43 S N -1.653 114.195 115.700 0.248 0.000 2.522 43 S HA 0.131 4.601 4.470 0.000 0.000 0.227 43 S C 0.425 175.188 174.600 0.272 0.000 0.986 43 S CA 0.915 59.247 58.200 0.221 0.000 0.929 43 S CB 0.278 63.559 63.200 0.136 0.000 0.769 43 S HN 0.862 nan 8.310 nan 0.000 0.529 47 I N 3.188 123.809 120.570 0.085 0.000 2.378 47 I HA 0.357 4.527 4.170 0.000 0.000 0.291 47 I C -0.316 175.933 176.117 0.220 0.000 0.992 47 I CA -0.590 60.797 61.300 0.144 0.000 1.154 47 I CB 2.148 40.136 38.000 -0.021 0.000 1.315 47 I HN 0.395 nan 8.210 nan 0.000 0.448 48 T N 6.840 121.551 114.554 0.260 0.000 2.794 48 T HA 0.719 5.069 4.350 0.000 0.000 0.280 48 T C -0.655 174.194 174.700 0.249 0.000 0.987 48 T CA -0.341 61.832 62.100 0.123 0.000 0.993 48 T CB 0.794 69.711 68.868 0.081 0.000 0.939 48 T HN 0.440 nan 8.240 nan 0.000 0.449 49 F N 0.457 120.345 119.950 -0.103 0.000 2.741 49 F HA 0.726 5.253 4.527 0.000 0.000 0.313 49 F C -2.151 173.585 175.800 -0.106 0.000 1.153 49 F CA -1.801 56.188 58.000 -0.018 0.000 0.931 49 F CB 0.928 39.896 39.000 -0.053 0.000 1.335 49 F HN 0.370 nan 8.300 nan 0.000 0.460 50 Y N 1.175 121.638 120.300 0.272 0.000 2.446 50 Y HA 0.721 5.271 4.550 0.000 0.000 0.338 50 Y C -0.039 176.121 175.900 0.433 0.000 1.055 50 Y CA -0.830 57.384 58.100 0.190 0.000 1.101 50 Y CB 2.192 40.756 38.460 0.174 0.000 1.221 50 Y HN 0.679 nan 8.280 nan 0.000 0.460 51 V N 1.175 121.378 119.914 0.482 0.000 3.040 51 V HA 0.594 4.714 4.120 0.000 0.000 0.312 51 V C -0.971 175.340 176.094 0.361 0.000 1.115 51 V CA -1.136 61.456 62.300 0.487 0.000 0.998 51 V CB 2.208 34.318 31.823 0.478 0.000 1.042 51 V HN 0.478 nan 8.190 nan 0.000 0.433 52 I N 2.243 123.001 120.570 0.313 0.000 2.315 52 I HA 0.578 4.748 4.170 0.000 0.000 0.291 52 I C 0.198 176.413 176.117 0.162 0.000 1.006 52 I CA 0.336 61.756 61.300 0.199 0.000 1.265 52 I CB 0.861 38.957 38.000 0.161 0.000 1.387 52 I HN 0.861 nan 8.210 nan 0.000 0.475 53 T N 5.811 120.442 114.554 0.129 0.000 2.879 53 T HA 0.307 4.657 4.350 0.000 0.000 0.290 53 T C 0.260 175.000 174.700 0.067 0.000 0.993 53 T CA -0.532 61.626 62.100 0.096 0.000 0.975 53 T CB 1.108 70.035 68.868 0.099 0.000 0.981 53 T HN 0.534 nan 8.240 nan 0.000 0.439 54 N N 3.624 122.354 118.700 0.051 0.000 2.727 54 N HA -0.193 4.547 4.740 0.000 0.000 0.249 54 N C 0.054 175.585 175.510 0.036 0.000 1.048 54 N CA 0.710 53.782 53.050 0.037 0.000 0.714 54 N CB -1.149 37.356 38.487 0.031 0.000 0.959 54 N HN 0.852 nan 8.380 nan 0.000 0.544 55 N N -1.851 116.874 118.700 0.041 0.000 2.714 55 N HA -0.218 4.522 4.740 0.000 0.000 0.250 55 N C -0.794 174.735 175.510 0.032 0.000 1.117 55 N CA 1.214 54.285 53.050 0.035 0.000 0.719 55 N CB -0.335 38.166 38.487 0.023 0.000 1.081 55 N HN 0.525 nan 8.380 nan 0.000 0.557 56 Q N -0.409 119.418 119.800 0.045 0.000 2.397 56 Q HA 0.381 4.722 4.340 0.000 0.000 0.275 56 Q C -0.311 175.732 176.000 0.071 0.000 1.090 56 Q CA -0.379 55.450 55.803 0.043 0.000 0.809 56 Q CB 1.805 30.568 28.738 0.041 0.000 1.362 56 Q HN 0.202 nan 8.270 nan 0.000 0.431 57 c N 1.523 120.158 118.600 0.059 0.000 2.648 57 c HA 0.396 4.966 4.570 0.000 0.000 0.415 57 c C 0.376 174.612 174.090 0.244 0.000 1.366 57 c CA 0.065 56.470 56.329 0.126 0.000 1.756 57 c CB -0.676 41.809 42.510 -0.042 0.000 2.549 57 c HN 0.532 nan 8.230 nan 0.000 0.597 58 S N 3.126 119.010 115.700 0.307 0.000 2.718 58 S HA 0.266 4.736 4.470 0.000 0.000 0.294 58 S C -0.347 174.223 174.600 -0.050 0.000 1.157 58 S CA -0.569 57.716 58.200 0.141 0.000 1.121 58 S CB 0.647 63.905 63.200 0.098 0.000 1.015 58 S HN 0.735 nan 8.310 nan 0.000 0.479 59 K N 2.398 122.628 120.400 -0.283 0.000 2.368 59 K HA 0.378 4.698 4.320 0.000 0.000 0.282 59 K C -0.619 175.649 176.600 -0.554 0.000 1.035 59 K CA 0.309 56.103 56.287 -0.821 0.000 0.973 59 K CB 0.402 32.450 32.500 -0.753 0.000 0.957 59 K HN 0.499 nan 8.250 nan 0.000 0.474 60 T N 1.912 116.003 114.554 -0.772 0.000 2.909 60 T HA 0.331 4.681 4.350 0.000 0.000 0.299 60 T C -1.047 173.201 174.700 -0.753 0.000 1.073 60 T CA -0.924 60.709 62.100 -0.779 0.000 0.999 60 T CB 1.761 69.856 68.868 -1.288 0.000 1.098 60 T HN 0.691 nan 8.240 nan 0.000 0.477 61 T N -0.816 113.503 114.554 -0.392 0.000 2.861 61 T HA 0.837 5.187 4.350 0.000 0.000 0.287 61 T C -0.310 174.353 174.700 -0.062 0.000 1.003 61 T CA -0.840 61.146 62.100 -0.189 0.000 0.977 61 T CB 1.260 70.071 68.868 -0.095 0.000 0.996 61 T HN 0.794 nan 8.240 nan 0.000 0.448 62 V N -0.025 119.911 119.914 0.036 0.000 3.078 62 V HA 0.783 4.903 4.120 0.000 0.000 0.311 62 V C -1.256 174.848 176.094 0.016 0.000 1.138 62 V CA -1.340 60.993 62.300 0.055 0.000 1.007 62 V CB 1.973 33.834 31.823 0.063 0.000 1.045 62 V HN 0.900 nan 8.190 nan 0.000 0.432 63 I N 2.297 122.866 120.570 -0.002 0.000 2.378 63 I HA 0.660 4.831 4.170 0.000 0.000 0.291 63 I C 0.744 176.726 176.117 -0.224 0.000 0.992 63 I CA -0.094 61.111 61.300 -0.159 0.000 1.154 63 I CB 1.196 39.018 38.000 -0.297 0.000 1.315 63 I HN 1.011 nan 8.210 nan 0.000 0.448 64 G N 5.968 114.677 108.800 -0.152 0.000 2.332 64 G HA2 0.506 4.466 3.960 0.000 0.000 0.310 64 G HA3 0.506 4.466 3.960 0.000 0.000 0.310 64 G C -1.481 173.361 174.900 -0.097 0.000 1.123 64 G CA -0.184 44.943 45.100 0.045 0.000 0.873 64 G HN 0.400 nan 8.290 nan 0.000 0.460 65 Y N 1.482 121.918 120.300 0.227 0.000 2.328 65 Y HA 0.337 4.887 4.550 0.000 0.000 0.337 65 Y C 0.230 176.133 175.900 0.005 0.000 0.966 65 Y CA -0.928 57.259 58.100 0.146 0.000 1.136 65 Y CB 2.009 40.512 38.460 0.071 0.000 1.170 65 Y HN 0.462 nan 8.280 nan 0.000 0.470 66 L N 5.345 126.566 121.223 -0.004 0.000 2.410 66 L HA 0.305 4.645 4.340 0.000 0.000 0.273 66 L C -0.581 176.195 176.870 -0.156 0.000 1.152 66 L CA -0.131 54.472 54.840 -0.394 0.000 0.855 66 L CB 0.014 41.818 42.059 -0.426 0.000 1.129 66 L HN 0.440 nan 8.230 nan 0.000 0.463 67 K N 3.263 123.554 120.400 -0.182 0.000 2.245 67 K HA 0.480 4.800 4.320 0.000 0.000 0.234 67 K C 0.974 177.522 176.600 -0.087 0.000 1.021 67 K CA -0.041 56.191 56.287 -0.091 0.000 0.898 67 K CB 0.754 33.212 32.500 -0.069 0.000 1.163 67 K HN 0.668 nan 8.250 nan 0.000 0.459 68 G N 0.687 109.453 108.800 -0.056 0.000 2.448 68 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 68 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 68 G C 0.890 175.762 174.900 -0.048 0.000 1.127 68 G CA 0.947 46.018 45.100 -0.048 0.000 0.766 68 G HN 0.811 nan 8.290 nan 0.000 0.552 69 N N -0.337 118.337 118.700 -0.044 0.000 2.521 69 N HA 0.210 4.950 4.740 0.000 0.000 0.188 69 N C 1.507 177.000 175.510 -0.028 0.000 1.146 69 N CA 0.646 53.678 53.050 -0.030 0.000 0.893 69 N CB -0.027 38.448 38.487 -0.020 0.000 0.975 69 N HN 0.335 nan 8.380 nan 0.000 0.451 70 G N 0.658 109.426 108.800 -0.053 0.000 2.157 70 G HA2 -0.311 3.649 3.960 0.000 0.000 0.248 70 G HA3 -0.311 3.649 3.960 0.000 0.000 0.248 70 G C 0.181 175.082 174.900 0.000 0.000 0.979 70 G CA 0.640 45.727 45.100 -0.022 0.000 0.650 70 G HN 0.692 nan 8.290 nan 0.000 0.529 71 T N -2.057 112.440 114.554 -0.095 0.000 2.944 71 T HA 0.714 5.064 4.350 0.000 0.000 0.284 71 T C -0.277 174.208 174.700 -0.360 0.000 1.010 71 T CA -0.838 61.179 62.100 -0.139 0.000 1.025 71 T CB 2.072 70.897 68.868 -0.073 0.000 1.079 71 T HN 0.305 nan 8.240 nan 0.000 0.516 72 Y N 0.048 120.074 120.300 -0.456 0.000 2.360 72 Y HA 0.508 5.058 4.550 0.000 0.000 0.337 72 Y C 0.711 176.287 175.900 -0.541 0.000 1.039 72 Y CA -0.829 56.889 58.100 -0.636 0.000 1.109 72 Y CB 1.654 39.303 38.460 -1.352 0.000 1.201 72 Y HN 0.679 nan 8.280 nan 0.000 0.458 73 E N 1.203 121.376 120.200 -0.046 0.000 2.199 73 E HA 0.521 4.871 4.350 0.000 0.000 0.269 73 E C -1.027 175.713 176.600 0.234 0.000 0.899 73 E CA -0.793 55.659 56.400 0.087 0.000 0.772 73 E CB 2.375 32.128 29.700 0.089 0.000 1.155 73 E HN 0.482 nan 8.360 nan 0.000 0.408 74 T N 1.761 116.470 114.554 0.260 0.000 2.923 74 T HA 0.164 4.515 4.350 0.000 0.000 0.311 74 T C -1.519 173.294 174.700 0.189 0.000 1.183 74 T CA -0.638 61.616 62.100 0.258 0.000 1.020 74 T CB 1.371 70.390 68.868 0.253 0.000 1.165 74 T HN 0.324 nan 8.240 nan 0.000 0.482 75 Q N 2.735 122.645 119.800 0.183 0.000 2.331 75 Q HA 0.575 4.915 4.340 0.000 0.000 0.257 75 Q C -1.496 174.632 176.000 0.213 0.000 0.957 75 Q CA -0.454 55.437 55.803 0.146 0.000 0.923 75 Q CB 1.270 30.076 28.738 0.114 0.000 1.212 75 Q HN 0.555 nan 8.270 nan 0.000 0.443 76 F N 2.638 122.581 119.950 -0.012 0.000 2.911 76 F HA 0.090 4.617 4.527 0.000 0.000 0.349 76 F C -0.742 175.029 175.800 -0.049 0.000 1.222 76 F CA -0.456 57.527 58.000 -0.029 0.000 1.164 76 F CB 0.985 39.941 39.000 -0.074 0.000 1.454 76 F HN 0.519 nan 8.300 nan 0.000 0.616 77 E N 3.352 123.167 120.200 -0.642 0.000 2.389 77 E HA -0.147 4.203 4.350 0.000 0.000 0.243 77 E C 0.402 176.895 176.600 -0.177 0.000 1.154 77 E CA 1.538 57.676 56.400 -0.437 0.000 0.723 77 E CB -1.357 28.061 29.700 -0.471 0.000 1.261 77 E HN 1.605 nan 8.360 nan 0.000 0.390 78 G N -0.175 108.556 108.800 -0.116 0.000 2.447 78 G HA2 -0.175 3.785 3.960 0.000 0.000 0.220 78 G HA3 -0.175 3.785 3.960 0.000 0.000 0.220 78 G C -0.727 174.171 174.900 -0.003 0.000 1.261 78 G CA -0.361 44.710 45.100 -0.048 0.000 1.000 78 G HN 0.094 nan 8.290 nan 0.000 0.515 79 N N 1.759 120.466 118.700 0.012 0.000 2.438 79 N HA 0.447 5.187 4.740 0.000 0.000 0.282 79 N C -0.604 174.938 175.510 0.052 0.000 1.037 79 N CA -0.448 52.626 53.050 0.040 0.000 0.942 79 N CB 1.008 39.514 38.487 0.033 0.000 1.136 79 N HN 0.545 nan 8.380 nan 0.000 0.481 80 N N 1.871 120.624 118.700 0.088 0.000 2.321 80 N HA 0.493 5.233 4.740 0.000 0.000 0.299 80 N C -0.594 175.015 175.510 0.165 0.000 1.048 80 N CA -0.335 52.783 53.050 0.114 0.000 0.836 80 N CB 2.167 40.719 38.487 0.109 0.000 1.269 80 N HN 0.382 nan 8.380 nan 0.000 0.486 81 I N 2.877 123.539 120.570 0.152 0.000 2.439 81 I HA 0.374 4.544 4.170 0.000 0.000 0.283 81 I C -0.937 175.285 176.117 0.175 0.000 1.023 81 I CA -0.793 60.570 61.300 0.105 0.000 1.100 81 I CB 0.554 38.587 38.000 0.055 0.000 1.238 81 I HN 0.430 nan 8.210 nan 0.000 0.445 82 F N 4.581 124.566 119.950 0.058 0.000 2.629 82 F HA 0.863 5.390 4.527 0.000 0.000 0.316 82 F C -0.951 174.943 175.800 0.157 0.000 1.081 82 F CA -0.705 57.328 58.000 0.056 0.000 0.954 82 F CB 1.622 40.582 39.000 -0.068 0.000 1.337 82 F HN 0.501 nan 8.300 nan 0.000 0.474 83 Q N -0.174 119.840 119.800 0.358 0.000 2.527 83 Q HA 0.533 4.873 4.340 0.000 0.000 0.280 83 Q C -3.428 172.708 176.000 0.226 0.000 0.977 83 Q CA -2.298 53.649 55.803 0.240 0.000 0.837 83 Q CB 2.179 30.999 28.738 0.137 0.000 1.454 83 Q HN 0.358 nan 8.270 nan 0.000 0.387 84 P HA 0.105 nan 4.420 nan 0.000 0.271 84 P C -0.275 176.976 177.300 -0.082 0.000 1.216 84 P CA -0.040 62.908 63.100 -0.254 0.000 0.771 84 P CB 0.662 32.112 31.700 -0.415 0.000 0.864 85 L N 1.908 123.049 121.223 -0.136 0.000 2.357 85 L HA 0.196 4.536 4.340 0.000 0.000 0.211 85 L C 0.190 177.106 176.870 0.077 0.000 1.075 85 L CA 0.721 55.463 54.840 -0.164 0.000 0.830 85 L CB 0.026 41.659 42.059 -0.711 0.000 0.996 85 L HN 0.379 nan 8.230 nan 0.000 0.467 86 Y N 0.005 120.269 120.300 -0.060 0.000 2.424 86 Y HA 0.516 5.066 4.550 0.000 0.000 0.323 86 Y C -1.522 174.422 175.900 0.072 0.000 1.174 86 Y CA -1.542 56.593 58.100 0.058 0.000 1.060 86 Y CB 1.029 39.552 38.460 0.106 0.000 1.314 86 Y HN -0.161 nan 8.280 nan 0.000 0.439 87 I N 5.683 125.926 120.570 -0.544 0.000 2.509 87 I HA 0.669 4.840 4.170 0.000 0.000 0.293 87 I C -0.242 175.540 176.117 -0.558 0.000 1.020 87 I CA -0.717 60.312 61.300 -0.450 0.000 1.088 87 I CB 2.427 40.285 38.000 -0.237 0.000 1.267 87 I HN 0.739 nan 8.210 nan 0.000 0.430 88 T N -0.122 114.244 114.554 -0.313 0.000 2.858 88 T HA 0.314 4.664 4.350 0.000 0.000 0.285 88 T C 0.605 175.314 174.700 0.015 0.000 1.052 88 T CA -0.587 61.426 62.100 -0.145 0.000 1.009 88 T CB 1.710 70.558 68.868 -0.034 0.000 1.241 88 T HN 0.342 nan 8.240 nan 0.000 0.542 89 S N 0.498 116.223 115.700 0.042 0.000 2.453 89 S HA -0.028 4.442 4.470 0.000 0.000 0.231 89 S C 1.331 175.986 174.600 0.092 0.000 1.005 89 S CA 1.252 59.490 58.200 0.063 0.000 0.949 89 S CB -0.407 62.805 63.200 0.020 0.000 0.774 89 S HN 0.879 nan 8.310 nan 0.000 0.510 90 D N -0.317 120.153 120.400 0.117 0.000 2.433 90 D HA 0.198 4.838 4.640 0.000 0.000 0.211 90 D C 0.148 176.621 176.300 0.290 0.000 1.114 90 D CA 0.017 54.091 54.000 0.123 0.000 0.837 90 D CB 0.376 41.216 40.800 0.068 0.000 0.984 90 D HN 0.114 nan 8.370 nan 0.000 0.505 91 K N 0.065 120.627 120.400 0.270 0.000 2.527 91 K HA 0.576 4.896 4.320 0.000 0.000 0.260 91 K C -1.366 175.129 176.600 -0.175 0.000 0.937 91 K CA -0.616 55.728 56.287 0.095 0.000 0.826 91 K CB 2.742 35.253 32.500 0.019 0.000 1.359 91 K HN -0.102 nan 8.250 nan 0.000 0.434 92 I N 2.640 122.892 120.570 -0.530 0.000 2.447 92 I HA 0.366 4.536 4.170 0.000 0.000 0.287 92 I C -1.110 174.637 176.117 -0.618 0.000 1.023 92 I CA -0.697 60.178 61.300 -0.707 0.000 1.083 92 I CB 1.127 38.360 38.000 -1.279 0.000 1.245 92 I HN 0.357 nan 8.210 nan 0.000 0.434 93 F N 5.974 125.693 119.950 -0.385 0.000 2.385 93 F HA 0.508 5.035 4.527 0.000 0.000 0.360 93 F C -0.252 175.332 175.800 -0.360 0.000 1.122 93 F CA -0.361 57.514 58.000 -0.209 0.000 1.090 93 F CB 0.642 39.643 39.000 0.001 0.000 1.150 93 F HN 0.169 nan 8.300 nan 0.000 0.472 94 F N 0.721 120.655 119.950 -0.027 0.000 2.507 94 F HA 0.520 5.047 4.527 0.000 0.000 0.327 94 F C 0.501 176.280 175.800 -0.034 0.000 1.068 94 F CA -0.877 57.098 58.000 -0.041 0.000 0.965 94 F CB 2.013 40.995 39.000 -0.030 0.000 1.192 94 F HN 0.215 nan 8.300 nan 0.000 0.476 95 T N 2.479 117.151 114.554 0.197 0.000 2.859 95 T HA 0.360 4.710 4.350 0.000 0.000 0.281 95 T C -0.986 173.817 174.700 0.172 0.000 1.005 95 T CA -0.535 61.636 62.100 0.118 0.000 1.025 95 T CB 0.522 69.416 68.868 0.044 0.000 0.977 95 T HN 0.734 nan 8.240 nan 0.000 0.458 96 N N 3.437 122.207 118.700 0.116 0.000 2.260 96 N HA 0.345 5.085 4.740 0.000 0.000 0.293 96 N C -1.542 174.012 175.510 0.073 0.000 1.058 96 N CA -0.651 52.465 53.050 0.110 0.000 0.824 96 N CB 1.581 40.074 38.487 0.011 0.000 1.551 96 N HN 0.524 nan 8.380 nan 0.000 0.475 97 K N 2.291 122.738 120.400 0.079 0.000 2.425 97 K HA 0.259 4.579 4.320 0.000 0.000 0.259 97 K C -0.495 176.132 176.600 0.045 0.000 0.978 97 K CA -0.761 55.559 56.287 0.054 0.000 0.883 97 K CB 1.584 34.116 32.500 0.053 0.000 1.110 97 K HN 0.485 nan 8.250 nan 0.000 0.436 101 R N -0.432 120.048 120.500 -0.033 0.000 2.285 101 R HA 0.304 4.644 4.340 0.000 0.000 0.213 101 R C 1.564 177.853 176.300 -0.019 0.000 1.068 101 R CA 1.598 57.682 56.100 -0.027 0.000 1.004 101 R CB -0.369 29.910 30.300 -0.035 0.000 0.873 101 R HN 0.475 nan 8.270 nan 0.000 0.467 102 A N -1.093 121.716 122.820 -0.017 0.000 2.195 102 A HA 0.295 4.615 4.320 0.000 0.000 0.210 102 A C 1.419 178.998 177.584 -0.007 0.000 1.165 102 A CA 0.585 52.615 52.037 -0.011 0.000 0.806 102 A CB 0.017 19.011 19.000 -0.010 0.000 0.847 102 A HN 0.436 nan 8.150 nan 0.000 0.482 103 G N -1.134 107.662 108.800 -0.007 0.000 2.176 103 G HA2 -0.247 3.713 3.960 0.000 0.000 0.232 103 G HA3 -0.247 3.713 3.960 0.000 0.000 0.232 103 G C 0.164 175.064 174.900 -0.000 0.000 0.986 103 G CA 0.259 45.358 45.100 -0.003 0.000 0.643 103 G HN 0.772 nan 8.290 nan 0.000 0.522 104 Q N 0.479 120.277 119.800 -0.002 0.000 2.304 104 Q HA 0.488 4.828 4.340 0.000 0.000 0.260 104 Q C -0.182 175.820 176.000 0.003 0.000 0.965 104 Q CA -0.172 55.632 55.803 0.001 0.000 0.898 104 Q CB 0.559 29.297 28.738 -0.001 0.000 1.196 104 Q HN 0.290 nan 8.270 nan 0.000 0.402 105 E N 2.077 122.281 120.200 0.008 0.000 2.216 105 E HA 0.312 4.662 4.350 0.000 0.000 0.279 105 E C -1.465 175.144 176.600 0.014 0.000 0.997 105 E CA -0.179 56.228 56.400 0.012 0.000 0.817 105 E CB 1.577 31.286 29.700 0.016 0.000 1.096 105 E HN 0.530 nan 8.360 nan 0.000 0.393 106 T N 4.310 118.873 114.554 0.015 0.000 2.841 106 T HA 0.358 4.709 4.350 0.000 0.000 0.285 106 T C -0.431 174.284 174.700 0.024 0.000 0.991 106 T CA -0.768 61.343 62.100 0.018 0.000 0.966 106 T CB 0.770 69.645 68.868 0.012 0.000 0.962 106 T HN 0.482 nan 8.240 nan 0.000 0.438 110 V N 6.279 126.272 119.914 0.132 0.000 2.487 110 V HA 0.513 4.633 4.120 0.000 0.000 0.298 110 V C -0.400 175.758 176.094 0.106 0.000 1.028 110 V CA -0.745 61.626 62.300 0.119 0.000 0.860 110 V CB 2.187 34.125 31.823 0.191 0.000 0.991 110 V HN 0.387 nan 8.190 nan 0.000 0.427 111 V N 4.285 124.179 119.914 -0.033 0.000 2.334 111 V HA 0.728 4.848 4.120 0.000 0.000 0.281 111 V C 0.499 176.507 176.094 -0.142 0.000 1.016 111 V CA -0.475 61.672 62.300 -0.257 0.000 0.832 111 V CB 1.376 32.946 31.823 -0.423 0.000 0.999 111 V HN 0.978 nan 8.190 nan 0.000 0.439 112 A N 3.917 126.624 122.820 -0.189 0.000 2.304 112 A HA 0.962 5.283 4.320 0.000 0.000 0.301 112 A C 0.435 178.006 177.584 -0.020 0.000 1.132 112 A CA 0.207 52.155 52.037 -0.148 0.000 0.819 112 A CB 1.266 19.902 19.000 -0.608 0.000 1.094 112 A HN 1.120 nan 8.150 nan 0.000 0.492 113 G N -0.080 108.880 108.800 0.268 0.000 2.687 113 G HA2 0.487 4.447 3.960 0.000 0.000 0.291 113 G HA3 0.487 4.447 3.960 0.000 0.000 0.291 113 G C -0.143 174.969 174.900 0.354 0.000 1.420 113 G CA -0.542 44.767 45.100 0.348 0.000 0.796 113 G HN 0.422 nan 8.290 nan 0.000 0.485 114 K N -0.473 120.026 120.400 0.164 0.000 2.418 114 K HA 0.203 4.523 4.320 0.000 0.000 0.195 114 K C 1.500 178.237 176.600 0.230 0.000 1.035 114 K CA 0.990 57.321 56.287 0.074 0.000 1.003 114 K CB 0.982 33.429 32.500 -0.088 0.000 0.793 114 K HN 1.019 nan 8.250 nan 0.000 0.494 115 G N 0.202 109.105 108.800 0.170 0.000 3.511 115 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 115 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 115 G C 0.024 174.907 174.900 -0.029 0.000 1.001 115 G CA -0.660 44.443 45.100 0.004 0.000 0.877 115 G HN 0.120 nan 8.290 nan 0.000 0.450 116 N N 1.511 120.216 118.700 0.010 0.000 2.483 116 N HA 0.605 5.345 4.740 0.000 0.000 0.269 116 N C 0.701 176.220 175.510 0.016 0.000 1.209 116 N CA 0.539 53.591 53.050 0.003 0.000 0.969 116 N CB 1.336 39.831 38.487 0.013 0.000 1.173 116 N HN 0.601 nan 8.380 nan 0.000 0.475 117 A N 1.190 124.016 122.820 0.009 0.000 2.448 117 A HA 0.191 4.512 4.320 0.000 0.000 0.239 117 A C 0.590 178.193 177.584 0.031 0.000 1.080 117 A CA -0.269 51.778 52.037 0.017 0.000 0.779 117 A CB -0.026 18.982 19.000 0.013 0.000 1.026 117 A HN 0.622 nan 8.150 nan 0.000 0.499 118 L N 1.388 122.633 121.223 0.038 0.000 2.456 118 L HA 0.165 4.506 4.340 0.000 0.000 0.272 118 L C 1.426 178.334 176.870 0.063 0.000 1.189 118 L CA -0.071 54.806 54.840 0.061 0.000 0.846 118 L CB 0.336 42.441 42.059 0.076 0.000 1.111 118 L HN 1.007 nan 8.230 nan 0.000 0.475 119 T N -0.332 114.269 114.554 0.078 0.000 2.788 119 T HA 0.201 4.551 4.350 0.000 0.000 0.280 119 T C -1.852 172.886 174.700 0.063 0.000 0.984 119 T CA -1.578 60.560 62.100 0.063 0.000 0.972 119 T CB 1.025 69.933 68.868 0.067 0.000 1.039 119 T HN 0.341 nan 8.240 nan 0.000 0.530 120 P HA -0.048 nan 4.420 nan 0.000 0.215 120 P C 1.447 178.770 177.300 0.038 0.000 1.153 120 P CA 1.126 64.249 63.100 0.037 0.000 0.853 120 P CB 0.059 31.775 31.700 0.026 0.000 0.788 121 E N -0.393 119.832 120.200 0.041 0.000 2.072 121 E HA -0.181 4.169 4.350 0.000 0.000 0.191 121 E C 1.958 178.590 176.600 0.054 0.000 0.985 121 E CA 0.942 57.360 56.400 0.030 0.000 0.801 121 E CB -0.311 29.406 29.700 0.028 0.000 0.750 121 E HN 0.410 nan 8.360 nan 0.000 0.452 122 E N 0.677 120.952 120.200 0.125 0.000 2.110 122 E HA -0.154 4.197 4.350 0.000 0.000 0.193 122 E C 1.931 178.670 176.600 0.232 0.000 0.988 122 E CA 0.647 57.199 56.400 0.253 0.000 0.804 122 E CB 0.021 29.897 29.700 0.294 0.000 0.745 122 E HN 0.165 nan 8.360 nan 0.000 0.458 123 N N 0.823 119.605 118.700 0.136 0.000 2.166 123 N HA -0.191 4.549 4.740 0.000 0.000 0.186 123 N C 1.822 177.363 175.510 0.051 0.000 1.019 123 N CA 1.074 54.185 53.050 0.102 0.000 0.856 123 N CB -0.122 38.403 38.487 0.063 0.000 0.993 123 N HN 0.146 nan 8.380 nan 0.000 0.426 124 E N 1.347 121.553 120.200 0.010 0.000 2.077 124 E HA -0.045 4.305 4.350 0.000 0.000 0.193 124 E C 2.004 178.528 176.600 -0.128 0.000 0.989 124 E CA 0.877 57.248 56.400 -0.047 0.000 0.800 124 E CB -0.338 29.329 29.700 -0.054 0.000 0.746 124 E HN 0.340 nan 8.360 nan 0.000 0.452 125 I N 0.115 120.582 120.570 -0.171 0.000 2.208 125 I HA -0.241 3.929 4.170 0.000 0.000 0.245 125 I C 2.316 178.236 176.117 -0.328 0.000 1.097 125 I CA 0.822 61.869 61.300 -0.423 0.000 1.363 125 I CB -0.334 37.323 38.000 -0.571 0.000 1.051 125 I HN 0.242 nan 8.210 nan 0.000 0.413 126 L N 0.504 121.760 121.223 0.055 0.000 2.017 126 L HA -0.159 4.181 4.340 0.000 0.000 0.208 126 L C 2.389 179.294 176.870 0.057 0.000 1.073 126 L CA 1.783 56.779 54.840 0.259 0.000 0.745 126 L CB -0.538 41.712 42.059 0.319 0.000 0.894 126 L HN -0.037 nan 8.230 nan 0.000 0.432 127 V N -0.228 119.648 119.914 -0.064 0.000 2.343 127 V HA -0.331 3.789 4.120 0.000 0.000 0.247 127 V C 2.620 178.498 176.094 -0.361 0.000 1.051 127 V CA 2.077 64.235 62.300 -0.237 0.000 1.036 127 V CB -0.642 31.079 31.823 -0.170 0.000 0.654 127 V HN 0.585 nan 8.190 nan 0.000 0.451 128 Q N -1.173 118.488 119.800 -0.231 0.000 2.084 128 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 128 Q C 2.218 178.141 176.000 -0.129 0.000 0.978 128 Q CA 1.722 57.414 55.803 -0.184 0.000 0.844 128 Q CB -0.231 28.321 28.738 -0.310 0.000 0.898 128 Q HN 0.576 nan 8.270 nan 0.000 0.426 129 F N 0.492 120.395 119.950 -0.077 0.000 2.146 129 F HA -0.108 4.419 4.527 0.000 0.000 0.298 129 F C 2.408 178.200 175.800 -0.014 0.000 1.096 129 F CA 0.879 58.861 58.000 -0.029 0.000 1.275 129 F CB -0.964 38.037 39.000 0.002 0.000 1.008 129 F HN 0.041 nan 8.300 nan 0.000 0.480 130 A N -0.475 122.410 122.820 0.110 0.000 1.902 130 A HA -0.211 4.109 4.320 0.000 0.000 0.217 130 A C 2.115 179.725 177.584 0.043 0.000 1.181 130 A CA 1.834 53.887 52.037 0.028 0.000 0.623 130 A CB -0.995 17.963 19.000 -0.070 0.000 0.818 130 A HN 0.388 nan 8.150 nan 0.000 0.443 131 H N -0.542 118.573 119.070 0.074 0.000 2.321 131 H HA -0.129 4.427 4.556 0.000 0.000 0.300 131 H C 2.060 177.423 175.328 0.058 0.000 1.087 131 H CA 1.637 57.714 56.048 0.048 0.000 1.319 131 H CB -0.559 29.214 29.762 0.018 0.000 1.379 131 H HN 0.768 nan 8.280 nan 0.000 0.501 132 E N 0.882 121.204 120.200 0.203 0.000 2.118 132 E HA -0.170 4.181 4.350 0.000 0.000 0.195 132 E C 1.093 177.773 176.600 0.134 0.000 0.992 132 E CA 0.999 57.493 56.400 0.156 0.000 0.804 132 E CB 0.252 30.060 29.700 0.180 0.000 0.741 132 E HN 0.120 nan 8.360 nan 0.000 0.458 133 K N 0.554 121.037 120.400 0.138 0.000 2.404 133 K HA 0.059 4.379 4.320 0.000 0.000 0.194 133 K C 0.130 176.783 176.600 0.089 0.000 1.023 133 K CA 0.070 56.420 56.287 0.104 0.000 1.094 133 K CB 0.395 32.954 32.500 0.099 0.000 0.841 133 K HN 0.071 nan 8.250 nan 0.000 0.523 134 K N 0.588 121.049 120.400 0.100 0.000 3.125 134 K HA -0.179 4.141 4.320 0.000 0.000 0.268 134 K C -0.486 176.161 176.600 0.078 0.000 1.078 134 K CA 0.543 56.883 56.287 0.089 0.000 0.775 134 K CB -2.037 30.503 32.500 0.067 0.000 1.253 134 K HN 0.237 nan 8.250 nan 0.000 0.486 135 I N 1.448 122.068 120.570 0.083 0.000 2.362 135 I HA 0.209 4.379 4.170 0.000 0.000 0.289 135 I C -2.013 174.143 176.117 0.065 0.000 0.994 135 I CA -2.477 58.862 61.300 0.065 0.000 1.158 135 I CB 1.524 39.559 38.000 0.059 0.000 1.315 135 I HN -0.153 nan 8.210 nan 0.000 0.451 136 P HA -0.001 nan 4.420 nan 0.000 0.265 136 P C 0.921 178.249 177.300 0.046 0.000 1.193 136 P CA -0.128 63.010 63.100 0.062 0.000 0.765 136 P CB 0.697 32.427 31.700 0.050 0.000 0.823 137 V N 3.080 123.024 119.914 0.050 0.000 2.759 137 V HA -0.214 3.906 4.120 0.000 0.000 0.256 137 V C 1.988 178.100 176.094 0.029 0.000 1.080 137 V CA 2.040 64.354 62.300 0.023 0.000 1.101 137 V CB -1.392 30.444 31.823 0.021 0.000 0.698 137 V HN 0.688 nan 8.190 nan 0.000 0.477 138 E N 0.156 120.377 120.200 0.035 0.000 2.482 138 E HA -0.125 4.225 4.350 0.000 0.000 0.196 138 E C 1.258 177.873 176.600 0.025 0.000 1.047 138 E CA 0.865 57.282 56.400 0.029 0.000 0.869 138 E CB -0.435 29.282 29.700 0.029 0.000 0.836 138 E HN 0.718 nan 8.360 nan 0.000 0.520 139 N N 0.721 119.437 118.700 0.026 0.000 2.270 139 N HA 0.174 4.914 4.740 0.000 0.000 0.198 139 N C -0.307 175.215 175.510 0.020 0.000 1.117 139 N CA -0.179 52.884 53.050 0.023 0.000 0.845 139 N CB 0.413 38.916 38.487 0.026 0.000 0.980 139 N HN 0.168 nan 8.380 nan 0.000 0.486 140 I N 2.346 122.928 120.570 0.020 0.000 2.337 140 I HA 0.150 4.320 4.170 0.000 0.000 0.291 140 I C -0.266 175.858 176.117 0.012 0.000 1.046 140 I CA -0.063 61.248 61.300 0.019 0.000 1.324 140 I CB 0.686 38.700 38.000 0.024 0.000 1.409 140 I HN -0.145 nan 8.210 nan 0.000 0.494 141 L N 6.163 127.388 121.223 0.003 0.000 2.334 141 L HA 0.412 4.752 4.340 0.000 0.000 0.276 141 L C 0.216 177.081 176.870 -0.008 0.000 1.014 141 L CA -0.823 54.016 54.840 -0.002 0.000 0.815 141 L CB 1.412 43.464 42.059 -0.011 0.000 1.268 141 L HN 0.518 nan 8.230 nan 0.000 0.428 142 N N 2.887 121.589 118.700 0.002 0.000 2.415 142 N HA 0.132 4.872 4.740 0.000 0.000 0.250 142 N C 0.487 176.004 175.510 0.011 0.000 1.127 142 N CA -0.183 52.871 53.050 0.006 0.000 0.945 142 N CB 0.829 39.324 38.487 0.013 0.000 1.196 142 N HN 0.507 nan 8.380 nan 0.000 0.499 143 I N 3.082 123.650 120.570 -0.004 0.000 2.703 143 I HA -0.110 4.061 4.170 0.000 0.000 0.259 143 I C 1.958 178.144 176.117 0.114 0.000 1.151 143 I CA 0.258 61.564 61.300 0.011 0.000 1.470 143 I CB -0.804 37.114 38.000 -0.138 0.000 1.112 143 I HN 0.427 nan 8.210 nan 0.000 0.437 144 L N 2.141 123.406 121.223 0.070 0.000 2.079 144 L HA -0.131 4.209 4.340 0.000 0.000 0.210 144 L C 2.509 179.407 176.870 0.046 0.000 1.081 144 L CA 2.054 56.935 54.840 0.069 0.000 0.752 144 L CB -0.706 41.368 42.059 0.025 0.000 0.896 144 L HN 0.186 nan 8.230 nan 0.000 0.433 145 A N -1.611 121.231 122.820 0.038 0.000 2.070 145 A HA -0.156 4.164 4.320 0.000 0.000 0.220 145 A C 1.950 179.548 177.584 0.023 0.000 1.159 145 A CA 1.838 53.887 52.037 0.019 0.000 0.656 145 A CB -1.025 17.986 19.000 0.019 0.000 0.800 145 A HN 0.619 nan 8.150 nan 0.000 0.453 146 T N -3.577 111.021 114.554 0.073 0.000 3.228 146 T HA 0.203 4.554 4.350 0.000 0.000 0.278 146 T C -0.166 174.506 174.700 -0.046 0.000 1.014 146 T CA 0.062 62.194 62.100 0.053 0.000 0.904 146 T CB -0.048 68.893 68.868 0.121 0.000 1.110 146 T HN 0.140 nan 8.240 nan 0.000 0.541 147 D N 2.972 123.337 120.400 -0.058 0.000 2.435 147 D HA 0.144 4.785 4.640 0.000 0.000 0.230 147 D C 1.301 177.421 176.300 -0.300 0.000 1.215 147 D CA 0.128 53.950 54.000 -0.295 0.000 0.947 147 D CB 0.901 41.700 40.800 -0.000 0.000 1.048 147 D HN 0.470 nan 8.370 nan 0.000 0.512 148 T N -0.787 113.525 114.554 -0.402 0.000 3.054 148 T HA 0.155 4.505 4.350 0.000 0.000 0.255 148 T C 1.100 175.614 174.700 -0.310 0.000 1.035 148 T CA -0.300 61.636 62.100 -0.274 0.000 0.941 148 T CB -0.481 68.263 68.868 -0.207 0.000 1.026 148 T HN 0.261 nan 8.240 nan 0.000 0.533 149 c N 2.853 121.180 118.600 -0.454 0.000 2.563 149 c HA 0.506 5.076 4.570 0.000 0.000 0.358 149 c C -1.773 172.024 174.090 -0.488 0.000 1.336 149 c CA -1.235 54.736 56.329 -0.596 0.000 2.454 149 c CB 0.327 42.179 42.510 -1.097 0.000 2.448 149 c HN 0.364 nan 8.230 nan 0.000 0.670 150 P HA 0.120 nan 4.420 nan 0.000 0.268 150 P C -0.171 177.102 177.300 -0.046 0.000 1.208 150 P CA 0.231 63.222 63.100 -0.182 0.000 0.777 150 P CB 0.312 31.969 31.700 -0.071 0.000 0.875 151 E N 0.000 120.229 120.200 0.048 0.000 2.725 151 E HA 0.000 4.350 4.350 0.000 0.000 0.291 151 E CA 0.000 56.488 56.400 0.147 0.000 0.976 151 E CB 0.000 29.770 29.700 0.117 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440