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 3h2p_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSXX XXXXXXXXRH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKAVXXXXXX XXXXXXXXNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.046 52.037 0.016 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 T N -1.602 112.978 114.554 0.044 0.000 2.985 2 T HA 0.405 4.756 4.350 0.001 0.000 0.254 2 T C 0.436 175.190 174.700 0.091 0.000 1.021 2 T CA 0.493 62.632 62.100 0.065 0.000 0.957 2 T CB -0.061 68.846 68.868 0.064 0.000 1.047 2 T HN 0.599 nan 8.240 nan 0.000 0.511 3 K N 0.543 120.990 120.400 0.080 0.000 2.469 3 K HA 0.800 5.121 4.320 0.001 0.000 0.254 3 K C -1.407 175.233 176.600 0.068 0.000 0.939 3 K CA -0.857 55.489 56.287 0.099 0.000 0.812 3 K CB 2.658 35.218 32.500 0.100 0.000 1.301 3 K HN 0.229 nan 8.250 nan 0.000 0.433 4 A N 1.243 124.122 122.820 0.098 0.000 2.479 4 A HA 0.864 5.185 4.320 0.001 0.000 0.296 4 A C -1.589 176.085 177.584 0.149 0.000 1.121 4 A CA -0.740 51.339 52.037 0.070 0.000 0.743 4 A CB 2.038 21.003 19.000 -0.058 0.000 1.323 4 A HN 0.395 nan 8.150 nan 0.000 0.415 5 V N -0.779 119.199 119.914 0.107 0.000 3.087 5 V HA 0.672 4.793 4.120 0.001 0.000 0.306 5 V C -1.478 174.676 176.094 0.101 0.000 1.187 5 V CA -0.327 62.027 62.300 0.090 0.000 0.999 5 V CB 1.813 33.634 31.823 -0.004 0.000 1.049 5 V HN 1.624 nan 8.190 nan 0.000 0.431 6 C N 5.367 124.731 119.300 0.106 0.000 2.551 6 C HA 0.763 5.224 4.460 0.001 0.000 0.332 6 C C -0.850 174.162 174.990 0.035 0.000 1.139 6 C CA -0.347 58.724 59.018 0.088 0.000 1.328 6 C CB 0.879 28.729 27.740 0.183 0.000 1.903 6 C HN 0.802 nan 8.230 nan 0.000 0.459 7 V N 7.592 127.515 119.914 0.014 0.000 2.364 7 V HA 0.354 4.475 4.120 0.001 0.000 0.272 7 V C 0.105 176.199 176.094 0.000 0.000 1.036 7 V CA -0.160 62.140 62.300 -0.000 0.000 0.880 7 V CB 1.095 32.913 31.823 -0.008 0.000 0.991 7 V HN 0.738 nan 8.190 nan 0.000 0.460 8 L N 6.336 127.559 121.223 0.001 0.000 2.290 8 L HA 0.561 4.902 4.340 0.001 0.000 0.284 8 L C 0.146 177.003 176.870 -0.021 0.000 1.078 8 L CA -0.057 54.779 54.840 -0.006 0.000 0.815 8 L CB 0.717 42.781 42.059 0.007 0.000 1.162 8 L HN 0.586 nan 8.230 nan 0.000 0.435 9 K N 1.702 122.085 120.400 -0.028 0.000 2.512 9 K HA 0.818 5.138 4.320 0.001 0.000 0.263 9 K C -0.425 176.150 176.600 -0.041 0.000 0.966 9 K CA -0.800 55.468 56.287 -0.032 0.000 0.851 9 K CB 2.596 35.080 32.500 -0.026 0.000 1.395 9 K HN 0.681 nan 8.250 nan 0.000 0.440 10 G N -0.166 108.610 108.800 -0.040 0.000 2.870 10 G HA2 0.167 4.127 3.960 0.001 0.000 0.299 10 G HA3 0.167 4.127 3.960 0.001 0.000 0.299 10 G C -0.614 174.267 174.900 -0.033 0.000 1.324 10 G CA -0.452 44.622 45.100 -0.043 0.000 0.808 10 G HN 0.489 nan 8.290 nan 0.000 0.535 11 D N -0.391 119.990 120.400 -0.031 0.000 2.269 11 D HA 0.114 4.755 4.640 0.001 0.000 0.208 11 D C 1.565 177.853 176.300 -0.021 0.000 0.963 11 D CA 1.280 55.266 54.000 -0.023 0.000 0.864 11 D CB 0.208 40.996 40.800 -0.019 0.000 0.936 11 D HN 0.434 nan 8.370 nan 0.000 0.505 12 G N 0.456 109.241 108.800 -0.026 0.000 2.890 12 G HA2 0.320 4.281 3.960 0.001 0.000 0.189 12 G HA3 0.320 4.281 3.960 0.001 0.000 0.189 12 G C -1.739 173.144 174.900 -0.028 0.000 1.342 12 G CA -0.472 44.614 45.100 -0.024 0.000 1.026 12 G HN -0.064 nan 8.290 nan 0.000 0.579 13 P HA 0.183 nan 4.420 nan 0.000 0.255 13 P C 0.022 177.296 177.300 -0.043 0.000 1.248 13 P CA -0.048 63.033 63.100 -0.032 0.000 0.807 13 P CB 0.397 32.080 31.700 -0.028 0.000 1.150 14 V N 2.845 122.726 119.914 -0.054 0.000 2.508 14 V HA 0.127 4.248 4.120 0.001 0.000 0.281 14 V C 0.518 176.578 176.094 -0.058 0.000 1.041 14 V CA 0.329 62.587 62.300 -0.071 0.000 1.016 14 V CB 0.136 31.901 31.823 -0.096 0.000 0.984 14 V HN 0.303 nan 8.190 nan 0.000 0.478 15 Q N 3.866 123.633 119.800 -0.055 0.000 2.418 15 Q HA 0.855 5.196 4.340 0.001 0.000 0.282 15 Q C -0.537 175.438 176.000 -0.042 0.000 1.044 15 Q CA -0.930 54.848 55.803 -0.042 0.000 0.813 15 Q CB 2.797 31.514 28.738 -0.034 0.000 1.428 15 Q HN 0.787 nan 8.270 nan 0.000 0.402 16 G N 0.795 109.576 108.800 -0.032 0.000 2.523 16 G HA2 0.571 4.532 3.960 0.001 0.000 0.291 16 G HA3 0.571 4.532 3.960 0.001 0.000 0.291 16 G C -1.800 173.083 174.900 -0.028 0.000 1.450 16 G CA -0.830 44.250 45.100 -0.034 0.000 0.790 16 G HN 0.552 nan 8.290 nan 0.000 0.496 17 I N 0.923 121.468 120.570 -0.042 0.000 2.499 17 I HA 0.436 4.607 4.170 0.001 0.000 0.288 17 I C -0.856 175.196 176.117 -0.108 0.000 1.048 17 I CA -0.827 60.438 61.300 -0.058 0.000 1.062 17 I CB 2.012 39.976 38.000 -0.060 0.000 1.238 17 I HN 0.158 nan 8.210 nan 0.000 0.426 18 I N 5.618 126.115 120.570 -0.120 0.000 2.465 18 I HA 0.387 4.557 4.170 0.001 0.000 0.291 18 I C -0.453 175.410 176.117 -0.422 0.000 1.014 18 I CA -0.635 60.508 61.300 -0.261 0.000 1.093 18 I CB 1.761 39.678 38.000 -0.138 0.000 1.267 18 I HN 0.536 nan 8.210 nan 0.000 0.431 19 N N 5.817 124.040 118.700 -0.795 0.000 2.456 19 N HA 0.594 5.335 4.740 0.001 0.000 0.296 19 N C -1.262 173.641 175.510 -1.012 0.000 1.102 19 N CA -0.262 52.225 53.050 -0.939 0.000 0.924 19 N CB 2.219 39.699 38.487 -1.678 0.000 1.186 19 N HN 0.264 nan 8.380 nan 0.000 0.492 20 F N 0.112 119.835 119.950 -0.378 0.000 2.529 20 F HA 0.342 4.870 4.527 0.001 0.000 0.320 20 F C 0.380 176.184 175.800 0.007 0.000 1.118 20 F CA -0.768 57.165 58.000 -0.110 0.000 0.915 20 F CB 2.222 41.197 39.000 -0.042 0.000 1.161 20 F HN 0.315 nan 8.300 nan 0.000 0.445 21 E N 2.415 122.831 120.200 0.360 0.000 2.256 21 E HA 0.306 4.657 4.350 0.001 0.000 0.268 21 E C -1.546 175.203 176.600 0.249 0.000 0.877 21 E CA -0.666 55.930 56.400 0.326 0.000 0.757 21 E CB 1.872 31.842 29.700 0.451 0.000 1.183 21 E HN 0.699 nan 8.360 nan 0.000 0.418 22 Q N 4.815 124.721 119.800 0.177 0.000 2.891 22 Q HA 0.196 4.537 4.340 0.001 0.000 0.242 22 Q C -0.060 175.999 176.000 0.098 0.000 0.959 22 Q CA -0.503 55.379 55.803 0.132 0.000 0.707 22 Q CB 0.643 29.449 28.738 0.114 0.000 1.283 22 Q HN 0.429 nan 8.270 nan 0.000 0.480 23 K N 0.927 121.382 120.400 0.092 0.000 2.211 23 K HA -0.036 4.285 4.320 0.001 0.000 0.203 23 K C -0.385 176.247 176.600 0.052 0.000 1.050 23 K CA 1.010 57.339 56.287 0.069 0.000 0.945 23 K CB 0.360 32.896 32.500 0.061 0.000 0.732 23 K HN 0.486 nan 8.250 nan 0.000 0.451 24 E N 0.272 120.503 120.200 0.051 0.000 2.187 24 E HA 0.202 4.553 4.350 0.001 0.000 0.268 24 E C -1.009 175.614 176.600 0.038 0.000 0.896 24 E CA -0.253 56.170 56.400 0.039 0.000 0.766 24 E CB 1.771 31.491 29.700 0.034 0.000 1.142 24 E HN -0.151 nan 8.360 nan 0.000 0.408 25 S N 3.755 119.473 115.700 0.030 0.000 2.546 25 S HA -0.018 4.452 4.470 0.001 0.000 0.290 25 S C 0.428 175.041 174.600 0.022 0.000 1.290 25 S CA -0.108 58.107 58.200 0.025 0.000 1.069 25 S CB -0.031 63.179 63.200 0.017 0.000 0.846 25 S HN 0.677 nan 8.310 nan 0.000 0.495 26 N N -0.329 118.384 118.700 0.022 0.000 2.828 26 N HA -0.143 4.598 4.740 0.001 0.000 0.248 26 N C 0.322 175.848 175.510 0.026 0.000 1.044 26 N CA 1.258 54.316 53.050 0.014 0.000 0.851 26 N CB -1.570 36.916 38.487 -0.003 0.000 1.136 26 N HN 0.730 nan 8.380 nan 0.000 0.572 27 G N 0.357 109.180 108.800 0.039 0.000 2.535 27 G HA2 0.583 4.544 3.960 0.001 0.000 0.303 27 G HA3 0.583 4.544 3.960 0.001 0.000 0.303 27 G C -2.526 172.414 174.900 0.066 0.000 1.237 27 G CA -0.824 44.304 45.100 0.046 0.000 0.986 27 G HN -0.064 nan 8.290 nan 0.000 0.494 28 P HA 0.231 nan 4.420 nan 0.000 0.269 28 P C -0.501 176.869 177.300 0.116 0.000 1.209 28 P CA -0.278 62.876 63.100 0.089 0.000 0.776 28 P CB 1.032 32.778 31.700 0.077 0.000 0.876 29 V N 3.815 123.819 119.914 0.149 0.000 2.398 29 V HA 0.245 4.366 4.120 0.001 0.000 0.286 29 V C 0.450 176.677 176.094 0.221 0.000 1.026 29 V CA -0.533 61.886 62.300 0.200 0.000 0.868 29 V CB 1.084 33.051 31.823 0.239 0.000 0.982 29 V HN 0.413 nan 8.190 nan 0.000 0.443 30 K N 3.482 124.035 120.400 0.256 0.000 2.234 30 K HA 0.632 4.952 4.320 0.001 0.000 0.282 30 K C -1.016 175.812 176.600 0.379 0.000 1.039 30 K CA -0.397 56.066 56.287 0.294 0.000 0.928 30 K CB 1.714 34.377 32.500 0.271 0.000 1.039 30 K HN 0.468 nan 8.250 nan 0.000 0.470 31 V N 4.107 124.194 119.914 0.287 0.000 2.444 31 V HA 0.524 4.645 4.120 0.001 0.000 0.294 31 V C -1.032 175.182 176.094 0.201 0.000 1.022 31 V CA -0.826 61.502 62.300 0.048 0.000 0.850 31 V CB 0.493 32.306 31.823 -0.017 0.000 0.992 31 V HN 0.939 nan 8.190 nan 0.000 0.426 32 W N 3.503 124.696 121.300 -0.178 0.000 3.137 32 W HA 0.937 5.598 4.660 0.002 0.000 0.324 32 W C -0.161 176.289 176.519 -0.116 0.000 1.253 32 W CA -0.130 57.147 57.345 -0.113 0.000 1.183 32 W CB 1.281 30.700 29.460 -0.069 0.000 1.424 32 W HN 1.029 nan 8.180 nan 0.000 0.566 33 G N 0.410 109.239 108.800 0.049 0.000 2.350 33 G HA2 0.438 4.399 3.960 0.001 0.000 0.276 33 G HA3 0.438 4.399 3.960 0.001 0.000 0.276 33 G C -1.666 173.219 174.900 -0.026 0.000 1.313 33 G CA -0.257 44.813 45.100 -0.051 0.000 0.903 33 G HN 1.129 nan 8.290 nan 0.000 0.490 34 S N -1.081 114.587 115.700 -0.052 0.000 2.549 34 S HA 0.807 5.278 4.470 0.001 0.000 0.280 34 S C -1.097 173.460 174.600 -0.073 0.000 1.109 34 S CA -0.672 57.494 58.200 -0.056 0.000 0.905 34 S CB 1.130 64.314 63.200 -0.026 0.000 1.081 34 S HN 0.767 nan 8.310 nan 0.000 0.477 35 I N 4.099 124.614 120.570 -0.091 0.000 2.533 35 I HA 0.492 4.663 4.170 0.001 0.000 0.290 35 I C -0.364 175.700 176.117 -0.088 0.000 1.056 35 I CA -0.773 60.471 61.300 -0.093 0.000 1.057 35 I CB 2.149 40.073 38.000 -0.126 0.000 1.240 35 I HN 0.634 nan 8.210 nan 0.000 0.423 36 K N 3.023 123.378 120.400 -0.074 0.000 2.352 36 K HA 0.841 5.162 4.320 0.001 0.000 0.240 36 K C 0.479 177.035 176.600 -0.074 0.000 1.017 36 K CA -0.484 55.763 56.287 -0.066 0.000 0.851 36 K CB 2.061 34.534 32.500 -0.045 0.000 1.261 36 K HN 0.746 nan 8.250 nan 0.000 0.451 37 G N 0.248 109.010 108.800 -0.064 0.000 2.132 37 G HA2 -0.196 3.764 3.960 0.001 0.000 0.234 37 G HA3 -0.196 3.764 3.960 0.001 0.000 0.234 37 G C -0.329 174.521 174.900 -0.083 0.000 0.989 37 G CA 0.127 45.190 45.100 -0.061 0.000 0.676 37 G HN 0.355 nan 8.290 nan 0.000 0.522 38 L N 1.371 122.528 121.223 -0.110 0.000 2.360 38 L HA 0.612 4.953 4.340 0.001 0.000 0.271 38 L C 1.443 178.300 176.870 -0.021 0.000 1.057 38 L CA -0.417 54.321 54.840 -0.170 0.000 0.803 38 L CB 1.337 43.194 42.059 -0.336 0.000 1.207 38 L HN 0.332 nan 8.230 nan 0.000 0.445 39 T N -1.650 112.955 114.554 0.084 0.000 2.919 39 T HA 0.080 4.431 4.350 0.001 0.000 0.302 39 T C 0.046 174.873 174.700 0.212 0.000 1.031 39 T CA -0.725 61.464 62.100 0.149 0.000 1.127 39 T CB 0.868 69.830 68.868 0.157 0.000 0.952 39 T HN 0.634 nan 8.240 nan 0.000 0.540 40 E N 1.363 121.623 120.200 0.099 0.000 2.529 40 E HA 0.380 4.731 4.350 0.001 0.000 0.259 40 E C 0.754 177.383 176.600 0.050 0.000 0.966 40 E CA 0.768 57.210 56.400 0.070 0.000 0.937 40 E CB -0.540 29.178 29.700 0.031 0.000 0.923 40 E HN 1.107 nan 8.360 nan 0.000 0.468 41 G N 2.735 111.557 108.800 0.036 0.000 2.298 41 G HA2 -0.101 3.860 3.960 0.001 0.000 0.309 41 G HA3 -0.101 3.860 3.960 0.001 0.000 0.309 41 G C -1.103 173.742 174.900 -0.090 0.000 1.279 41 G CA -0.656 44.416 45.100 -0.046 0.000 1.042 41 G HN 0.534 nan 8.290 nan 0.000 0.480 42 L N 1.342 122.451 121.223 -0.190 0.000 2.350 42 L HA 0.583 4.924 4.340 0.001 0.000 0.275 42 L C -0.005 176.627 176.870 -0.397 0.000 1.099 42 L CA -0.698 54.041 54.840 -0.168 0.000 0.808 42 L CB 1.146 43.148 42.059 -0.095 0.000 1.149 42 L HN 0.537 nan 8.230 nan 0.000 0.442 43 H N 1.652 120.722 119.070 -0.001 0.000 2.782 43 H HA 0.224 4.780 4.556 0.001 0.000 0.347 43 H C -0.033 175.316 175.328 0.034 0.000 1.038 43 H CA -0.681 55.376 56.048 0.016 0.000 1.255 43 H CB 2.029 31.793 29.762 0.004 0.000 1.623 43 H HN 0.761 nan 8.280 nan 0.000 0.525 44 G N 1.666 110.536 108.800 0.118 0.000 2.414 44 G HA2 0.171 4.132 3.960 0.001 0.000 0.236 44 G HA3 0.171 4.132 3.960 0.001 0.000 0.236 44 G C -0.937 173.983 174.900 0.034 0.000 1.293 44 G CA 0.127 45.213 45.100 -0.023 0.000 0.869 44 G HN 0.384 nan 8.290 nan 0.000 0.556 45 F N 2.655 122.464 119.950 -0.236 0.000 2.716 45 F HA 0.459 4.987 4.527 0.001 0.000 0.354 45 F C -0.330 175.544 175.800 0.122 0.000 1.168 45 F CA -1.015 56.957 58.000 -0.047 0.000 1.045 45 F CB 0.929 39.958 39.000 0.049 0.000 1.311 45 F HN 0.606 nan 8.300 nan 0.000 0.477 46 H N 3.326 122.341 119.070 -0.093 0.000 2.851 46 H HA 0.610 5.167 4.556 0.001 0.000 0.372 46 H C -1.140 174.148 175.328 -0.067 0.000 1.158 46 H CA -1.527 54.465 56.048 -0.094 0.000 1.159 46 H CB 2.479 32.123 29.762 -0.197 0.000 1.757 46 H HN 0.202 nan 8.280 nan 0.000 0.546 47 V N 3.362 123.353 119.914 0.129 0.000 2.461 47 V HA 0.076 4.197 4.120 0.001 0.000 0.275 47 V C 0.286 176.484 176.094 0.173 0.000 1.047 47 V CA -0.219 62.145 62.300 0.107 0.000 0.955 47 V CB 0.358 32.216 31.823 0.058 0.000 0.988 47 V HN 0.720 nan 8.190 nan 0.000 0.471 48 H N 2.567 121.639 119.070 0.003 0.000 2.544 48 H HA 0.251 4.808 4.556 0.002 0.000 0.342 48 H C 0.801 176.068 175.328 -0.101 0.000 1.185 48 H CA -0.498 55.565 56.048 0.024 0.000 1.264 48 H CB 2.346 32.123 29.762 0.024 0.000 1.607 48 H HN 0.756 nan 8.280 nan 0.000 0.550 49 E N 1.696 121.845 120.200 -0.085 0.000 2.077 49 E HA -0.098 4.253 4.350 0.001 0.000 0.193 49 E C -0.490 175.754 176.600 -0.594 0.000 0.989 49 E CA 1.049 57.185 56.400 -0.439 0.000 0.800 49 E CB 0.292 29.553 29.700 -0.732 0.000 0.746 49 E HN 0.230 nan 8.360 nan 0.000 0.452 50 F N -0.621 119.337 119.950 0.013 0.000 2.469 50 F HA 0.411 4.939 4.527 0.001 0.000 0.332 50 F C 0.903 176.682 175.800 -0.036 0.000 1.103 50 F CA -0.848 57.141 58.000 -0.019 0.000 0.979 50 F CB 1.864 40.870 39.000 0.009 0.000 1.137 50 F HN -0.140 nan 8.300 nan 0.000 0.463 51 G N 1.447 110.326 108.800 0.133 0.000 3.455 51 G HA2 0.079 4.039 3.960 0.001 0.000 0.250 51 G HA3 0.079 4.039 3.960 0.001 0.000 0.250 51 G C -0.696 174.236 174.900 0.054 0.000 1.071 51 G CA -0.109 45.019 45.100 0.046 0.000 1.812 51 G HN 0.491 nan 8.290 nan 0.000 0.643 52 D N 0.278 120.728 120.400 0.083 0.000 2.441 52 D HA 0.100 4.741 4.640 0.001 0.000 0.231 52 D C 0.205 176.519 176.300 0.023 0.000 1.073 52 D CA -0.555 53.469 54.000 0.040 0.000 0.850 52 D CB 0.526 41.343 40.800 0.028 0.000 1.062 52 D HN 0.223 nan 8.370 nan 0.000 0.524 53 N N 2.495 121.197 118.700 0.003 0.000 2.238 53 N HA -0.058 4.683 4.740 0.001 0.000 0.222 53 N C 1.096 176.600 175.510 -0.010 0.000 1.133 53 N CA 0.101 53.148 53.050 -0.006 0.000 0.854 53 N CB 0.537 39.017 38.487 -0.012 0.000 1.041 53 N HN 0.421 nan 8.380 nan 0.000 0.510 54 T N -2.512 112.035 114.554 -0.011 0.000 2.881 54 T HA -0.036 4.315 4.350 0.001 0.000 0.270 54 T C 1.187 175.879 174.700 -0.013 0.000 1.068 54 T CA 1.006 63.098 62.100 -0.015 0.000 1.131 54 T CB -0.040 68.816 68.868 -0.021 0.000 0.871 54 T HN 0.167 nan 8.240 nan 0.000 0.479 55 A N 0.431 123.245 122.820 -0.010 0.000 2.855 55 A HA 0.742 5.063 4.320 0.001 0.000 0.301 55 A C 1.245 178.823 177.584 -0.011 0.000 1.076 55 A CA 0.047 52.079 52.037 -0.009 0.000 1.004 55 A CB -0.730 18.267 19.000 -0.004 0.000 1.152 55 A HN 1.109 nan 8.150 nan 0.000 0.531 56 G N -0.527 108.264 108.800 -0.015 0.000 2.566 56 G HA2 -0.366 3.595 3.960 0.001 0.000 0.280 56 G HA3 -0.366 3.595 3.960 0.001 0.000 0.280 56 G C 1.074 175.957 174.900 -0.028 0.000 1.225 56 G CA 0.236 45.323 45.100 -0.023 0.000 0.966 56 G HN 0.883 nan 8.290 nan 0.000 0.560 57 c N 1.122 119.694 118.600 -0.046 0.000 2.500 57 c HA 0.183 4.754 4.570 0.001 0.000 0.273 57 c C 3.187 177.246 174.090 -0.051 0.000 1.428 57 c CA 2.061 58.346 56.329 -0.072 0.000 1.766 57 c CB -1.694 40.745 42.510 -0.119 0.000 1.817 57 c HN 1.136 nan 8.230 nan 0.000 0.543 58 T N -0.250 114.290 114.554 -0.022 0.000 3.007 58 T HA -0.101 4.250 4.350 0.001 0.000 0.270 58 T C 1.432 176.151 174.700 0.030 0.000 1.107 58 T CA 1.763 63.865 62.100 0.005 0.000 1.118 58 T CB -0.411 68.462 68.868 0.008 0.000 0.889 58 T HN 0.605 nan 8.240 nan 0.000 0.506 59 S N 0.074 115.791 115.700 0.027 0.000 2.557 59 S HA 0.619 5.089 4.470 0.001 0.000 0.223 59 S C 1.948 176.615 174.600 0.110 0.000 0.969 59 S CA -0.001 58.230 58.200 0.051 0.000 0.927 59 S CB 0.067 63.278 63.200 0.018 0.000 0.806 59 S HN 0.612 nan 8.310 nan 0.000 0.489 60 A N 1.513 124.393 122.820 0.100 0.000 2.168 60 A HA 0.527 4.848 4.320 0.001 0.000 0.215 60 A C 1.552 179.309 177.584 0.288 0.000 1.152 60 A CA 0.598 52.720 52.037 0.142 0.000 0.716 60 A CB -1.178 17.824 19.000 0.003 0.000 0.794 60 A HN 1.453 nan 8.150 nan 0.000 0.465 61 G N -0.952 108.046 108.800 0.329 0.000 2.741 61 G HA2 -0.125 3.836 3.960 0.001 0.000 0.222 61 G HA3 -0.125 3.836 3.960 0.001 0.000 0.222 61 G C -2.750 172.366 174.900 0.359 0.000 1.364 61 G CA -0.337 45.002 45.100 0.398 0.000 0.866 61 G HN 0.419 nan 8.290 nan 0.000 0.555 62 P HA 0.215 nan 4.420 nan 0.000 0.274 62 P C 0.023 177.286 177.300 -0.062 0.000 1.256 62 P CA -0.277 62.920 63.100 0.162 0.000 0.795 62 P CB 0.368 32.129 31.700 0.101 0.000 1.038 63 H N 0.137 118.961 119.070 -0.410 0.000 3.167 63 H HA -0.068 4.488 4.556 0.002 0.000 0.306 63 H C -0.176 175.049 175.328 -0.172 0.000 0.965 63 H CA -0.515 55.187 56.048 -0.578 0.000 1.408 63 H CB -0.145 29.445 29.762 -0.286 0.000 1.406 63 H HN 0.177 nan 8.280 nan 0.000 0.576 64 F N 5.167 125.091 119.950 -0.043 0.000 2.557 64 F HA 0.043 4.571 4.527 0.001 0.000 0.384 64 F C -0.276 175.424 175.800 -0.168 0.000 1.057 64 F CA -0.093 57.836 58.000 -0.120 0.000 1.169 64 F CB -0.101 38.832 39.000 -0.112 0.000 1.070 64 F HN 0.620 nan 8.300 nan 0.000 0.554 65 N N 6.461 124.773 118.700 -0.647 0.000 2.884 65 N HA 0.298 5.039 4.740 0.001 0.000 0.211 65 N C -3.055 172.079 175.510 -0.627 0.000 1.442 65 N CA -1.243 51.357 53.050 -0.750 0.000 0.757 65 N CB 0.543 38.566 38.487 -0.774 0.000 1.461 65 N HN 0.123 nan 8.380 nan 0.000 0.557 66 P HA 0.108 nan 4.420 nan 0.000 0.267 66 P C 0.421 177.561 177.300 -0.267 0.000 1.205 66 P CA -0.041 62.828 63.100 -0.385 0.000 0.765 66 P CB 0.705 32.214 31.700 -0.318 0.000 0.828 67 L N 1.657 122.777 121.223 -0.172 0.000 2.873 67 L HA 0.026 4.367 4.340 0.001 0.000 0.252 67 L C 0.621 177.444 176.870 -0.079 0.000 1.266 67 L CA -0.018 54.746 54.840 -0.127 0.000 1.111 67 L CB -1.210 40.791 42.059 -0.097 0.000 1.440 67 L HN 0.532 nan 8.230 nan 0.000 0.427 80 H N 2.700 121.563 119.070 -0.345 0.000 2.897 80 H HA -0.007 4.550 4.556 0.001 0.000 0.347 80 H C 1.460 176.573 175.328 -0.359 0.000 1.068 80 H CA 0.136 55.895 56.048 -0.483 0.000 1.426 80 H CB 1.508 30.685 29.762 -0.974 0.000 1.410 80 H HN 0.301 nan 8.280 nan 0.000 0.597 81 V N 3.319 123.037 119.914 -0.326 0.000 2.324 81 V HA -0.260 3.860 4.120 0.001 0.000 0.250 81 V C 2.308 178.358 176.094 -0.073 0.000 1.060 81 V CA 2.370 64.476 62.300 -0.324 0.000 1.042 81 V CB -0.671 30.710 31.823 -0.736 0.000 0.650 81 V HN 1.042 nan 8.190 nan 0.000 0.450 82 G N -0.967 107.849 108.800 0.026 0.000 2.848 82 G HA2 -0.098 3.863 3.960 0.001 0.000 0.208 82 G HA3 -0.098 3.863 3.960 0.001 0.000 0.208 82 G C 0.417 175.513 174.900 0.327 0.000 1.152 82 G CA 0.104 45.361 45.100 0.263 0.000 0.789 82 G HN 0.477 nan 8.290 nan 0.000 0.531 83 D N 0.830 121.389 120.400 0.265 0.000 2.374 83 D HA 0.162 4.802 4.640 0.001 0.000 0.240 83 D C 1.131 177.580 176.300 0.248 0.000 1.229 83 D CA -0.275 53.904 54.000 0.299 0.000 0.895 83 D CB 0.453 41.288 40.800 0.058 0.000 1.046 83 D HN 0.078 nan 8.370 nan 0.000 0.498 84 L N 3.130 124.536 121.223 0.305 0.000 2.685 84 L HA 0.296 4.637 4.340 0.001 0.000 0.233 84 L C 1.560 178.636 176.870 0.343 0.000 1.173 84 L CA -0.079 54.931 54.840 0.284 0.000 0.961 84 L CB -0.557 41.645 42.059 0.238 0.000 1.217 84 L HN 0.620 nan 8.230 nan 0.000 0.478 85 G N 0.719 109.714 108.800 0.326 0.000 2.498 85 G HA2 -0.242 3.718 3.960 0.001 0.000 0.245 85 G HA3 -0.242 3.718 3.960 0.001 0.000 0.245 85 G C -0.408 174.652 174.900 0.268 0.000 1.204 85 G CA -0.565 44.691 45.100 0.260 0.000 0.933 85 G HN 0.278 nan 8.290 nan 0.000 0.574 86 N N 0.137 118.945 118.700 0.180 0.000 2.319 86 N HA 0.614 5.355 4.740 0.001 0.000 0.305 86 N C 0.175 175.726 175.510 0.068 0.000 1.103 86 N CA 0.227 53.354 53.050 0.129 0.000 0.815 86 N CB 2.107 40.636 38.487 0.071 0.000 1.288 86 N HN 1.287 nan 8.380 nan 0.000 0.493 87 V N -1.190 118.728 119.914 0.007 0.000 2.713 87 V HA 0.699 4.820 4.120 0.001 0.000 0.307 87 V C 0.115 176.205 176.094 -0.007 0.000 1.052 87 V CA -0.402 61.839 62.300 -0.098 0.000 0.967 87 V CB 1.532 33.155 31.823 -0.334 0.000 1.019 87 V HN 0.552 nan 8.190 nan 0.000 0.459 88 T N 3.352 117.894 114.554 -0.020 0.000 2.772 88 T HA 0.744 5.095 4.350 0.001 0.000 0.288 88 T C 0.065 174.778 174.700 0.021 0.000 0.994 88 T CA 0.122 62.231 62.100 0.015 0.000 0.951 88 T CB 1.120 69.987 68.868 -0.001 0.000 0.933 88 T HN 1.310 nan 8.240 nan 0.000 0.447 89 A N 3.543 126.409 122.820 0.078 0.000 2.309 89 A HA 0.628 4.949 4.320 0.001 0.000 0.298 89 A C 0.379 177.983 177.584 0.032 0.000 1.165 89 A CA -0.848 51.219 52.037 0.050 0.000 0.821 89 A CB 0.287 19.341 19.000 0.090 0.000 1.102 89 A HN 0.865 nan 8.150 nan 0.000 0.500 90 D N 1.632 122.038 120.400 0.010 0.000 2.469 90 D HA 0.191 4.832 4.640 0.001 0.000 0.278 90 D C 0.738 177.044 176.300 0.009 0.000 1.231 90 D CA -0.440 53.564 54.000 0.007 0.000 1.075 90 D CB 0.360 41.159 40.800 -0.001 0.000 1.121 90 D HN 0.250 nan 8.370 nan 0.000 0.571 91 K N -0.606 119.797 120.400 0.005 0.000 2.211 91 K HA -0.093 4.227 4.320 0.001 0.000 0.204 91 K C 0.691 177.293 176.600 0.003 0.000 1.047 91 K CA 1.036 57.326 56.287 0.005 0.000 0.935 91 K CB -0.290 32.211 32.500 0.002 0.000 0.728 91 K HN 0.463 nan 8.250 nan 0.000 0.452 92 D N -0.347 120.053 120.400 -0.001 0.000 2.340 92 D HA 0.058 4.699 4.640 0.001 0.000 0.220 92 D C 0.897 177.192 176.300 -0.008 0.000 1.039 92 D CA 0.564 54.561 54.000 -0.004 0.000 0.866 92 D CB 0.423 41.219 40.800 -0.007 0.000 0.913 92 D HN 0.357 nan 8.370 nan 0.000 0.523 93 G N 0.525 109.322 108.800 -0.004 0.000 2.136 93 G HA2 -0.261 3.700 3.960 0.001 0.000 0.242 93 G HA3 -0.261 3.700 3.960 0.001 0.000 0.242 93 G C 0.223 175.104 174.900 -0.031 0.000 0.989 93 G CA 0.134 45.227 45.100 -0.011 0.000 0.682 93 G HN 0.273 nan 8.290 nan 0.000 0.522 94 V N 0.531 120.430 119.914 -0.026 0.000 2.398 94 V HA 0.776 4.897 4.120 0.001 0.000 0.286 94 V C 0.583 176.653 176.094 -0.041 0.000 1.026 94 V CA -0.184 62.094 62.300 -0.038 0.000 0.868 94 V CB 1.676 33.482 31.823 -0.028 0.000 0.982 94 V HN 1.144 nan 8.190 nan 0.000 0.443 95 A N 3.599 126.379 122.820 -0.067 0.000 2.256 95 A HA 0.611 4.932 4.320 0.001 0.000 0.317 95 A C -0.496 177.033 177.584 -0.092 0.000 1.318 95 A CA -0.595 51.392 52.037 -0.082 0.000 0.894 95 A CB 0.186 19.112 19.000 -0.123 0.000 1.165 95 A HN 0.744 nan 8.150 nan 0.000 0.525 96 D N 1.763 122.125 120.400 -0.064 0.000 2.277 96 D HA 0.419 5.060 4.640 0.001 0.000 0.249 96 D C -0.344 175.916 176.300 -0.066 0.000 1.134 96 D CA 0.313 54.284 54.000 -0.048 0.000 0.863 96 D CB 1.690 42.479 40.800 -0.019 0.000 1.143 96 D HN 0.184 nan 8.370 nan 0.000 0.458 97 V N 1.718 121.594 119.914 -0.064 0.000 2.417 97 V HA 0.534 4.654 4.120 0.001 0.000 0.291 97 V C 0.076 176.196 176.094 0.042 0.000 1.024 97 V CA -0.533 61.721 62.300 -0.077 0.000 0.861 97 V CB 1.770 33.477 31.823 -0.193 0.000 0.985 97 V HN 0.511 nan 8.190 nan 0.000 0.436 98 S N 5.838 121.567 115.700 0.050 0.000 2.609 98 S HA 0.691 5.162 4.470 0.001 0.000 0.250 98 S C -1.088 173.563 174.600 0.085 0.000 1.112 98 S CA -0.378 57.881 58.200 0.097 0.000 1.102 98 S CB 0.198 63.428 63.200 0.050 0.000 1.124 98 S HN 0.556 nan 8.310 nan 0.000 0.460 99 I N 2.838 123.483 120.570 0.126 0.000 2.689 99 I HA 0.540 4.710 4.170 0.001 0.000 0.299 99 I C -0.309 175.891 176.117 0.139 0.000 1.059 99 I CA -0.776 60.601 61.300 0.128 0.000 1.055 99 I CB 2.293 40.396 38.000 0.171 0.000 1.243 99 I HN 0.520 nan 8.210 nan 0.000 0.425 100 E N 3.489 123.760 120.200 0.118 0.000 2.176 100 E HA 0.399 4.750 4.350 0.001 0.000 0.267 100 E C -1.847 174.828 176.600 0.126 0.000 0.893 100 E CA -0.510 55.962 56.400 0.120 0.000 0.761 100 E CB 2.076 31.827 29.700 0.086 0.000 1.133 100 E HN 0.614 nan 8.360 nan 0.000 0.409 101 D N 1.619 122.106 120.400 0.145 0.000 2.787 101 D HA 0.176 4.817 4.640 0.001 0.000 0.246 101 D C -0.123 176.256 176.300 0.131 0.000 1.150 101 D CA -0.475 53.610 54.000 0.142 0.000 0.864 101 D CB 1.556 42.459 40.800 0.172 0.000 1.481 101 D HN 0.298 nan 8.370 nan 0.000 0.509 102 S N 1.354 117.120 115.700 0.110 0.000 2.554 102 S HA 0.127 4.597 4.470 0.001 0.000 0.226 102 S C 1.005 175.671 174.600 0.111 0.000 0.980 102 S CA -0.260 57.998 58.200 0.098 0.000 0.939 102 S CB 0.403 63.646 63.200 0.072 0.000 0.832 102 S HN 0.299 nan 8.310 nan 0.000 0.486 103 V N 2.042 122.038 119.914 0.137 0.000 2.690 103 V HA 0.297 4.418 4.120 0.001 0.000 0.240 103 V C 1.290 177.542 176.094 0.263 0.000 1.078 103 V CA 0.379 62.792 62.300 0.188 0.000 1.102 103 V CB -0.380 31.519 31.823 0.127 0.000 0.800 103 V HN 0.689 nan 8.190 nan 0.000 0.479 104 I N -0.925 119.761 120.570 0.194 0.000 3.060 104 I HA 0.496 4.667 4.170 0.001 0.000 0.285 104 I C 0.159 176.386 176.117 0.183 0.000 1.190 104 I CA 0.517 61.937 61.300 0.200 0.000 1.363 104 I CB 0.770 38.873 38.000 0.172 0.000 1.396 104 I HN 0.148 nan 8.210 nan 0.000 0.607 105 S N 2.219 118.011 115.700 0.154 0.000 2.596 105 S HA 0.528 4.999 4.470 0.001 0.000 0.270 105 S C -0.176 174.451 174.600 0.046 0.000 1.155 105 S CA -0.894 57.369 58.200 0.105 0.000 0.827 105 S CB 1.520 64.781 63.200 0.102 0.000 1.130 105 S HN 0.696 nan 8.310 nan 0.000 0.467 106 L N 2.417 123.658 121.223 0.030 0.000 2.700 106 L HA 0.368 4.709 4.340 0.001 0.000 0.234 106 L C 0.418 177.287 176.870 -0.001 0.000 1.156 106 L CA -0.052 54.782 54.840 -0.010 0.000 0.946 106 L CB -0.126 41.934 42.059 0.002 0.000 1.216 106 L HN 0.673 nan 8.230 nan 0.000 0.493 107 S N -1.824 113.886 115.700 0.018 0.000 2.656 107 S HA 0.827 5.298 4.470 0.001 0.000 0.273 107 S C -0.024 174.594 174.600 0.030 0.000 1.168 107 S CA -0.123 58.087 58.200 0.016 0.000 0.817 107 S CB 2.078 65.286 63.200 0.013 0.000 1.146 107 S HN 0.320 nan 8.310 nan 0.000 0.475 108 G N 1.349 110.163 108.800 0.024 0.000 2.645 108 G HA2 -0.188 3.773 3.960 0.001 0.000 0.239 108 G HA3 -0.188 3.773 3.960 0.001 0.000 0.239 108 G C -0.043 174.895 174.900 0.064 0.000 1.331 108 G CA 0.528 45.642 45.100 0.024 0.000 0.890 108 G HN 0.799 nan 8.290 nan 0.000 0.572 109 D N -0.200 120.234 120.400 0.057 0.000 2.218 109 D HA -0.022 4.619 4.640 0.001 0.000 0.204 109 D C 1.686 178.191 176.300 0.341 0.000 0.976 109 D CA 1.517 55.602 54.000 0.142 0.000 0.853 109 D CB -0.192 40.659 40.800 0.085 0.000 0.939 109 D HN 0.639 nan 8.370 nan 0.000 0.481 110 H N -0.955 118.176 119.070 0.102 0.000 2.505 110 H HA 0.189 4.746 4.556 0.002 0.000 0.289 110 H C 0.316 175.768 175.328 0.207 0.000 1.052 110 H CA -0.837 55.322 56.048 0.185 0.000 1.156 110 H CB 0.351 30.169 29.762 0.093 0.000 1.507 110 H HN 0.019 nan 8.280 nan 0.000 0.548 111 C N 2.339 121.771 119.300 0.220 0.000 2.634 111 C HA 0.014 4.475 4.460 0.001 0.000 0.418 111 C C 2.024 176.963 174.990 -0.085 0.000 1.373 111 C CA -0.087 58.964 59.018 0.055 0.000 1.756 111 C CB -1.222 26.526 27.740 0.012 0.000 2.589 111 C HN 0.706 nan 8.230 nan 0.000 0.602 112 I N 4.995 125.466 120.570 -0.164 0.000 4.018 112 I HA 0.338 4.509 4.170 0.001 0.000 0.337 112 I C 0.288 176.209 176.117 -0.327 0.000 1.327 112 I CA -0.247 60.856 61.300 -0.328 0.000 1.100 112 I CB -0.379 37.429 38.000 -0.321 0.000 1.025 112 I HN 0.355 nan 8.210 nan 0.000 0.396 113 I N 3.921 124.347 120.570 -0.240 0.000 2.741 113 I HA 0.079 4.250 4.170 0.001 0.000 0.288 113 I C 1.567 177.583 176.117 -0.169 0.000 1.192 113 I CA 1.527 62.710 61.300 -0.195 0.000 1.426 113 I CB -0.395 37.531 38.000 -0.125 0.000 1.367 113 I HN 0.630 nan 8.210 nan 0.000 0.563 114 G N 6.088 114.800 108.800 -0.147 0.000 2.179 114 G HA2 -0.260 3.700 3.960 0.001 0.000 0.260 114 G HA3 -0.260 3.700 3.960 0.001 0.000 0.260 114 G C 0.620 175.447 174.900 -0.121 0.000 0.977 114 G CA -0.065 44.972 45.100 -0.106 0.000 0.641 114 G HN 0.603 nan 8.290 nan 0.000 0.533 115 R N -0.597 119.785 120.500 -0.197 0.000 2.730 115 R HA 0.702 5.043 4.340 0.001 0.000 0.228 115 R C -0.430 175.785 176.300 -0.141 0.000 1.312 115 R CA -0.269 55.703 56.100 -0.214 0.000 1.093 115 R CB 0.538 30.587 30.300 -0.419 0.000 1.583 115 R HN 0.115 nan 8.270 nan 0.000 0.535 116 T N 1.507 116.002 114.554 -0.098 0.000 2.807 116 T HA 0.309 4.659 4.350 0.001 0.000 0.279 116 T C -0.970 173.709 174.700 -0.035 0.000 0.993 116 T CA -0.598 61.474 62.100 -0.047 0.000 0.970 116 T CB 1.176 70.040 68.868 -0.007 0.000 0.950 116 T HN 0.134 nan 8.240 nan 0.000 0.441 117 L N 5.110 126.311 121.223 -0.038 0.000 2.312 117 L HA 0.702 5.043 4.340 0.001 0.000 0.281 117 L C -0.948 175.885 176.870 -0.062 0.000 1.070 117 L CA -0.110 54.706 54.840 -0.040 0.000 0.805 117 L CB 0.886 42.962 42.059 0.028 0.000 1.174 117 L HN 0.426 nan 8.230 nan 0.000 0.434 118 V N 5.446 125.301 119.914 -0.099 0.000 2.709 118 V HA 0.505 4.625 4.120 0.001 0.000 0.308 118 V C -0.730 175.291 176.094 -0.122 0.000 1.062 118 V CA -0.808 61.379 62.300 -0.187 0.000 0.901 118 V CB 2.002 33.576 31.823 -0.414 0.000 1.003 118 V HN 0.552 nan 8.190 nan 0.000 0.425 119 V N 4.567 124.418 119.914 -0.105 0.000 2.459 119 V HA 0.584 4.705 4.120 0.001 0.000 0.295 119 V C -0.411 175.590 176.094 -0.155 0.000 1.029 119 V CA -0.209 62.088 62.300 -0.005 0.000 0.874 119 V CB 1.388 33.248 31.823 0.061 0.000 0.985 119 V HN 0.909 nan 8.190 nan 0.000 0.438 120 H N 3.578 122.649 119.070 0.002 0.000 2.508 120 H HA 0.296 4.852 4.556 0.001 0.000 0.344 120 H C 0.708 176.122 175.328 0.144 0.000 1.192 120 H CA 0.170 56.228 56.048 0.017 0.000 1.290 120 H CB 1.986 31.727 29.762 -0.036 0.000 1.571 120 H HN 0.860 nan 8.280 nan 0.000 0.555 121 E N 1.273 121.631 120.200 0.263 0.000 2.077 121 E HA -0.099 4.251 4.350 0.001 0.000 0.193 121 E C -0.347 176.380 176.600 0.211 0.000 0.989 121 E CA 1.193 57.734 56.400 0.236 0.000 0.800 121 E CB 0.380 30.163 29.700 0.137 0.000 0.746 121 E HN 0.421 nan 8.360 nan 0.000 0.452 122 K N -0.723 119.745 120.400 0.114 0.000 2.346 122 K HA 0.590 4.911 4.320 0.001 0.000 0.238 122 K C -0.967 175.607 176.600 -0.043 0.000 1.039 122 K CA -0.658 55.614 56.287 -0.026 0.000 0.861 122 K CB 1.798 34.289 32.500 -0.015 0.000 1.278 122 K HN 0.045 nan 8.250 nan 0.000 0.460 123 A N 0.820 123.590 122.820 -0.084 0.000 2.322 123 A HA 0.423 4.744 4.320 0.001 0.000 0.269 123 A C 0.288 177.860 177.584 -0.021 0.000 1.094 123 A CA -0.577 51.432 52.037 -0.047 0.000 0.807 123 A CB 0.184 19.151 19.000 -0.056 0.000 1.047 123 A HN 0.516 nan 8.150 nan 0.000 0.487 140 A N 0.984 123.756 122.820 -0.080 0.000 2.206 140 A HA 0.569 4.890 4.320 0.001 0.000 0.211 140 A C 1.505 179.078 177.584 -0.018 0.000 1.158 140 A CA 1.269 53.220 52.037 -0.143 0.000 0.761 140 A CB -0.741 17.962 19.000 -0.497 0.000 0.801 140 A HN 0.547 nan 8.150 nan 0.000 0.473 141 G N -0.296 108.521 108.800 0.028 0.000 2.569 141 G HA2 -0.161 3.800 3.960 0.001 0.000 0.259 141 G HA3 -0.161 3.800 3.960 0.001 0.000 0.259 141 G C 0.434 175.451 174.900 0.196 0.000 1.263 141 G CA 0.490 45.648 45.100 0.095 0.000 0.928 141 G HN 1.786 nan 8.290 nan 0.000 0.572 142 S N -0.207 115.582 115.700 0.149 0.000 2.584 142 S HA 0.514 4.985 4.470 0.001 0.000 0.270 142 S C 0.478 175.136 174.600 0.097 0.000 1.346 142 S CA 0.434 58.703 58.200 0.115 0.000 1.018 142 S CB 0.911 64.144 63.200 0.056 0.000 0.899 142 S HN 0.809 nan 8.310 nan 0.000 0.542 143 R N 1.707 122.182 120.500 -0.042 0.000 2.205 143 R HA 0.327 4.668 4.340 0.001 0.000 0.342 143 R C 0.584 176.794 176.300 -0.150 0.000 1.058 143 R CA -0.284 55.668 56.100 -0.246 0.000 0.904 143 R CB 0.252 30.370 30.300 -0.303 0.000 1.089 143 R HN 0.642 nan 8.270 nan 0.000 0.471 144 L N 1.404 122.546 121.223 -0.135 0.000 2.131 144 L HA 0.114 4.455 4.340 0.001 0.000 0.206 144 L C 0.885 177.699 176.870 -0.094 0.000 1.087 144 L CA 0.754 55.541 54.840 -0.087 0.000 0.767 144 L CB -0.033 41.979 42.059 -0.079 0.000 0.917 144 L HN 0.611 nan 8.230 nan 0.000 0.441 145 A N -1.215 121.534 122.820 -0.118 0.000 2.604 145 A HA 0.624 4.944 4.320 0.001 0.000 0.295 145 A C -1.150 176.373 177.584 -0.102 0.000 1.067 145 A CA -0.535 51.447 52.037 -0.091 0.000 0.683 145 A CB 1.282 20.240 19.000 -0.069 0.000 1.281 145 A HN 0.241 nan 8.150 nan 0.000 0.407 146 c N -0.982 117.572 118.600 -0.077 0.000 3.321 146 c HA 1.054 5.625 4.570 0.001 0.000 0.329 146 c C 0.058 174.124 174.090 -0.040 0.000 1.394 146 c CA -0.093 56.193 56.329 -0.073 0.000 1.291 146 c CB 1.212 43.657 42.510 -0.109 0.000 1.606 146 c HN 2.471 nan 8.230 nan 0.000 0.463 147 G N -0.143 108.640 108.800 -0.028 0.000 2.673 147 G HA2 0.619 4.579 3.960 0.001 0.000 0.292 147 G HA3 0.619 4.579 3.960 0.001 0.000 0.292 147 G C -1.599 173.289 174.900 -0.020 0.000 1.450 147 G CA -0.493 44.597 45.100 -0.017 0.000 0.837 147 G HN 1.284 nan 8.290 nan 0.000 0.505 148 V N 1.348 121.249 119.914 -0.022 0.000 2.583 148 V HA 0.277 4.398 4.120 0.001 0.000 0.287 148 V C 0.584 176.651 176.094 -0.044 0.000 1.051 148 V CA -0.265 62.014 62.300 -0.036 0.000 1.010 148 V CB 1.237 33.042 31.823 -0.030 0.000 0.988 148 V HN 0.533 nan 8.190 nan 0.000 0.478 149 I N 4.440 124.958 120.570 -0.088 0.000 2.363 149 I HA 0.411 4.582 4.170 0.001 0.000 0.292 149 I C 0.972 177.021 176.117 -0.114 0.000 1.075 149 I CA 0.500 61.723 61.300 -0.128 0.000 1.333 149 I CB 0.616 38.438 38.000 -0.295 0.000 1.415 149 I HN 0.747 nan 8.210 nan 0.000 0.502 150 G N 6.550 115.310 108.800 -0.066 0.000 2.454 150 G HA2 0.658 4.618 3.960 0.001 0.000 0.329 150 G HA3 0.658 4.618 3.960 0.001 0.000 0.329 150 G C -0.403 174.472 174.900 -0.041 0.000 1.177 150 G CA -0.817 44.253 45.100 -0.049 0.000 0.951 150 G HN 0.477 nan 8.290 nan 0.000 0.485 151 I N 1.256 121.807 120.570 -0.033 0.000 2.598 151 I HA 0.171 4.342 4.170 0.001 0.000 0.284 151 I C 1.316 177.432 176.117 -0.002 0.000 1.140 151 I CA 0.042 61.331 61.300 -0.018 0.000 1.420 151 I CB 1.582 39.573 38.000 -0.015 0.000 1.387 151 I HN 0.584 nan 8.210 nan 0.000 0.553 152 A N 5.527 128.353 122.820 0.011 0.000 2.192 152 A HA 0.197 4.518 4.320 0.001 0.000 0.208 152 A C 0.563 178.163 177.584 0.027 0.000 1.220 152 A CA 0.349 52.397 52.037 0.018 0.000 0.900 152 A CB 0.473 19.485 19.000 0.021 0.000 0.937 152 A HN 0.773 nan 8.150 nan 0.000 0.487 153 Q N 0.000 119.819 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.768 28.738 0.051 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481