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 1rcu_1_D DATA FIRST_RESID 2 DATA SEQUENCE KKVVVVGYSG PVNKSPVSEL RDICLELGRT LAKKGYLVFN GGRDGVXELV DATA SEQUENCE SQGVREAGGT VVGILPDEEA GNPYLSVAVK TGLDFQXRSF VLLRNADVVV DATA SEQUENCE SIGGEIGTAI EILGAYALGK PVILLRGTGG WTDRISQVLI DGKYLDNRRI DATA SEQUENCE VEIHQAWTVE EAVQIIEQI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.746 176.600 0.244 0.000 0.988 2 K CA 0.000 56.408 56.287 0.202 0.000 0.838 2 K CB 0.000 32.702 32.500 0.337 0.000 1.064 3 K N 2.598 123.082 120.400 0.140 0.000 2.240 3 K HA 0.411 4.722 4.320 -0.016 0.000 0.271 3 K C -1.032 175.591 176.600 0.039 0.000 1.018 3 K CA -0.830 55.529 56.287 0.120 0.000 0.874 3 K CB 2.174 34.687 32.500 0.022 0.000 1.098 3 K HN 0.239 nan 8.250 nan 0.000 0.458 4 V N 4.310 124.257 119.914 0.055 0.000 2.495 4 V HA 0.374 4.485 4.120 -0.016 0.000 0.298 4 V C -0.891 175.224 176.094 0.036 0.000 1.031 4 V CA -0.731 61.546 62.300 -0.039 0.000 0.871 4 V CB 1.758 33.478 31.823 -0.171 0.000 0.988 4 V HN 0.475 nan 8.190 nan 0.000 0.432 5 V N 7.296 127.209 119.914 -0.001 0.000 2.427 5 V HA 0.531 4.642 4.120 -0.016 0.000 0.286 5 V C -0.091 176.005 176.094 0.003 0.000 1.034 5 V CA -0.257 62.064 62.300 0.035 0.000 0.893 5 V CB 1.833 33.650 31.823 -0.009 0.000 0.982 5 V HN 0.895 nan 8.190 nan 0.000 0.452 6 V N 4.664 124.591 119.914 0.022 0.000 2.495 6 V HA 0.937 5.047 4.120 -0.016 0.000 0.298 6 V C -0.392 175.701 176.094 -0.001 0.000 1.031 6 V CA -0.631 61.667 62.300 -0.004 0.000 0.871 6 V CB 1.589 33.411 31.823 -0.001 0.000 0.988 6 V HN 0.802 nan 8.190 nan 0.000 0.432 7 V N 1.580 121.480 119.914 -0.023 0.000 2.914 7 V HA 1.152 5.263 4.120 -0.016 0.000 0.314 7 V C 0.195 176.265 176.094 -0.041 0.000 1.084 7 V CA 0.296 62.579 62.300 -0.029 0.000 0.963 7 V CB 1.208 32.999 31.823 -0.054 0.000 1.025 7 V HN 1.907 nan 8.190 nan 0.000 0.432 8 G N 0.575 109.354 108.800 -0.035 0.000 2.321 8 G HA2 0.422 4.373 3.960 -0.016 0.000 0.296 8 G HA3 0.422 4.373 3.960 -0.016 0.000 0.296 8 G C -1.621 173.276 174.900 -0.005 0.000 1.287 8 G CA -0.883 44.178 45.100 -0.064 0.000 0.846 8 G HN 0.865 nan 8.290 nan 0.000 0.508 9 Y N 0.954 121.266 120.300 0.020 0.000 2.890 9 Y HA 0.335 4.874 4.550 -0.019 0.000 0.341 9 Y C 1.656 177.566 175.900 0.018 0.000 1.269 9 Y CA 1.102 59.214 58.100 0.020 0.000 1.517 9 Y CB 0.624 39.094 38.460 0.017 0.000 1.314 9 Y HN 0.729 nan 8.280 nan 0.000 0.622 10 S N 0.534 116.359 115.700 0.208 0.000 2.776 10 S HA 0.935 5.395 4.470 -0.016 0.000 0.306 10 S C 0.138 174.789 174.600 0.085 0.000 1.114 10 S CA -0.208 58.062 58.200 0.116 0.000 0.973 10 S CB 1.617 64.862 63.200 0.074 0.000 1.250 10 S HN 1.658 nan 8.310 nan 0.000 0.549 11 G N 0.058 108.889 108.800 0.053 0.000 2.603 11 G HA2 0.067 4.018 3.960 -0.016 0.000 0.686 11 G HA3 0.067 4.018 3.960 -0.016 0.000 0.686 11 G C -3.363 171.549 174.900 0.019 0.000 1.286 11 G CA -0.568 44.545 45.100 0.023 0.000 0.871 11 G HN 0.765 nan 8.290 nan 0.000 0.568 12 P HA 0.186 nan 4.420 nan 0.000 0.263 12 P C 1.188 178.489 177.300 0.002 0.000 1.195 12 P CA 0.119 63.223 63.100 0.007 0.000 0.762 12 P CB 1.288 32.987 31.700 -0.002 0.000 0.799 13 V N 3.430 123.356 119.914 0.020 0.000 2.594 13 V HA -0.247 3.863 4.120 -0.016 0.000 0.253 13 V C 1.984 178.082 176.094 0.007 0.000 1.069 13 V CA 2.479 64.792 62.300 0.022 0.000 1.082 13 V CB -1.187 30.664 31.823 0.047 0.000 0.680 13 V HN 0.651 nan 8.190 nan 0.000 0.469 14 N N -0.898 117.806 118.700 0.005 0.000 2.336 14 N HA 0.036 4.767 4.740 -0.016 0.000 0.189 14 N C 0.370 175.871 175.510 -0.014 0.000 1.113 14 N CA 0.219 53.269 53.050 -0.000 0.000 0.858 14 N CB 0.134 38.624 38.487 0.006 0.000 0.970 14 N HN 0.400 nan 8.380 nan 0.000 0.471 15 K N -0.618 119.766 120.400 -0.027 0.000 2.395 15 K HA 0.454 4.764 4.320 -0.016 0.000 0.245 15 K C -0.569 175.988 176.600 -0.073 0.000 1.017 15 K CA -0.962 55.299 56.287 -0.042 0.000 0.852 15 K CB 1.719 34.196 32.500 -0.040 0.000 1.311 15 K HN -0.097 nan 8.250 nan 0.000 0.452 16 S N 2.315 117.966 115.700 -0.083 0.000 2.579 16 S HA 0.056 4.517 4.470 -0.016 0.000 0.275 16 S C -1.503 172.975 174.600 -0.203 0.000 1.345 16 S CA -0.760 57.364 58.200 -0.127 0.000 1.031 16 S CB 0.390 63.530 63.200 -0.098 0.000 0.892 16 S HN 0.553 nan 8.310 nan 0.000 0.529 17 P HA 0.102 nan 4.420 nan 0.000 0.261 17 P C 1.119 178.214 177.300 -0.342 0.000 1.268 17 P CA 0.178 63.045 63.100 -0.389 0.000 0.833 17 P CB 0.054 31.371 31.700 -0.638 0.000 1.231 18 V N 0.331 120.066 119.914 -0.299 0.000 2.719 18 V HA -0.127 3.983 4.120 -0.016 0.000 0.252 18 V C 2.463 178.530 176.094 -0.044 0.000 1.065 18 V CA 2.303 64.533 62.300 -0.117 0.000 1.086 18 V CB -1.108 30.680 31.823 -0.059 0.000 0.700 18 V HN 0.221 nan 8.190 nan 0.000 0.467 19 S N 0.358 116.024 115.700 -0.055 0.000 2.368 19 S HA -0.224 4.237 4.470 -0.016 0.000 0.225 19 S C 1.757 176.348 174.600 -0.015 0.000 1.030 19 S CA 1.614 59.798 58.200 -0.027 0.000 0.999 19 S CB -0.737 62.446 63.200 -0.029 0.000 0.844 19 S HN 0.641 nan 8.310 nan 0.000 0.459 20 E N 0.909 121.096 120.200 -0.021 0.000 2.265 20 E HA 0.079 4.419 4.350 -0.016 0.000 0.196 20 E C 0.889 177.498 176.600 0.015 0.000 0.996 20 E CA 0.472 56.871 56.400 -0.003 0.000 0.832 20 E CB -0.308 29.390 29.700 -0.004 0.000 0.756 20 E HN 0.409 nan 8.360 nan 0.000 0.491 21 L N -0.143 121.093 121.223 0.022 0.000 2.741 21 L HA 0.233 4.563 4.340 -0.016 0.000 0.237 21 L C 1.690 178.576 176.870 0.027 0.000 1.178 21 L CA 0.350 55.215 54.840 0.040 0.000 0.973 21 L CB -0.347 41.760 42.059 0.080 0.000 1.255 21 L HN -0.014 nan 8.230 nan 0.000 0.498 22 R N 0.293 120.801 120.500 0.013 0.000 2.070 22 R HA -0.153 4.177 4.340 -0.016 0.000 0.232 22 R C 1.456 177.756 176.300 -0.000 0.000 1.138 22 R CA 1.946 58.048 56.100 0.003 0.000 0.936 22 R CB 0.141 30.441 30.300 -0.001 0.000 0.839 22 R HN 0.299 nan 8.270 nan 0.000 0.429 23 D N 1.111 121.514 120.400 0.004 0.000 2.123 23 D HA -0.180 4.451 4.640 -0.016 0.000 0.196 23 D C 1.965 178.269 176.300 0.006 0.000 0.992 23 D CA 1.562 55.564 54.000 0.004 0.000 0.833 23 D CB -0.271 40.534 40.800 0.009 0.000 0.954 23 D HN 0.387 nan 8.370 nan 0.000 0.455 24 I N 0.011 120.589 120.570 0.013 0.000 2.226 24 I HA -0.192 3.969 4.170 -0.016 0.000 0.245 24 I C 2.471 178.591 176.117 0.006 0.000 1.100 24 I CA 0.786 62.095 61.300 0.014 0.000 1.374 24 I CB -1.775 36.238 38.000 0.022 0.000 1.057 24 I HN 0.025 nan 8.210 nan 0.000 0.413 25 C N 1.363 120.666 119.300 0.005 0.000 2.429 25 C HA -0.059 4.391 4.460 -0.016 0.000 0.277 25 C C 3.127 178.105 174.990 -0.020 0.000 1.262 25 C CA 0.559 59.575 59.018 -0.003 0.000 1.733 25 C CB -1.033 26.709 27.740 0.003 0.000 2.010 25 C HN 0.524 nan 8.230 nan 0.000 0.483 26 L N 0.194 121.401 121.223 -0.026 0.000 2.093 26 L HA -0.135 4.196 4.340 -0.016 0.000 0.208 26 L C 2.692 179.548 176.870 -0.024 0.000 1.085 26 L CA 1.477 56.293 54.840 -0.040 0.000 0.755 26 L CB -0.850 41.184 42.059 -0.043 0.000 0.904 26 L HN 0.482 nan 8.230 nan 0.000 0.435 27 E N 0.386 120.580 120.200 -0.010 0.000 2.051 27 E HA -0.279 4.061 4.350 -0.016 0.000 0.192 27 E C 2.211 178.812 176.600 0.002 0.000 0.991 27 E CA 1.245 57.645 56.400 -0.001 0.000 0.799 27 E CB 0.009 29.713 29.700 0.007 0.000 0.748 27 E HN 0.239 nan 8.360 nan 0.000 0.449 28 L N 0.476 121.698 121.223 -0.002 0.000 2.012 28 L HA -0.093 4.238 4.340 -0.016 0.000 0.210 28 L C 2.204 179.075 176.870 0.001 0.000 1.073 28 L CA 2.504 57.343 54.840 -0.003 0.000 0.748 28 L CB -1.005 41.047 42.059 -0.011 0.000 0.891 28 L HN 0.178 nan 8.230 nan 0.000 0.431 29 G N -0.932 107.863 108.800 -0.008 0.000 2.421 29 G HA2 -0.266 3.685 3.960 -0.016 0.000 0.216 29 G HA3 -0.266 3.685 3.960 -0.016 0.000 0.216 29 G C 1.725 176.627 174.900 0.004 0.000 1.171 29 G CA 0.883 45.977 45.100 -0.009 0.000 0.775 29 G HN 0.414 nan 8.290 nan 0.000 0.543 30 R N -0.216 120.283 120.500 -0.003 0.000 2.073 30 R HA -0.030 4.301 4.340 -0.016 0.000 0.234 30 R C 2.868 179.183 176.300 0.026 0.000 1.134 30 R CA 1.777 57.880 56.100 0.005 0.000 0.952 30 R CB -0.813 29.485 30.300 -0.002 0.000 0.850 30 R HN 0.282 nan 8.270 nan 0.000 0.433 31 T N 1.579 116.153 114.554 0.033 0.000 2.788 31 T HA -0.085 4.256 4.350 -0.016 0.000 0.268 31 T C 1.866 176.628 174.700 0.103 0.000 1.044 31 T CA 1.045 63.178 62.100 0.055 0.000 1.139 31 T CB -0.136 68.761 68.868 0.049 0.000 0.867 31 T HN 0.114 nan 8.240 nan 0.000 0.454 32 L N 0.661 121.950 121.223 0.110 0.000 2.056 32 L HA -0.042 4.289 4.340 -0.016 0.000 0.207 32 L C 3.089 180.077 176.870 0.197 0.000 1.078 32 L CA 1.173 56.139 54.840 0.211 0.000 0.749 32 L CB -0.720 41.409 42.059 0.116 0.000 0.901 32 L HN 0.236 nan 8.230 nan 0.000 0.433 33 A N 0.323 123.202 122.820 0.098 0.000 1.865 33 A HA -0.228 4.083 4.320 -0.016 0.000 0.217 33 A C 2.316 179.920 177.584 0.034 0.000 1.191 33 A CA 1.757 53.830 52.037 0.058 0.000 0.623 33 A CB -0.420 18.598 19.000 0.030 0.000 0.826 33 A HN 0.312 nan 8.150 nan 0.000 0.444 34 K N -0.360 120.059 120.400 0.031 0.000 2.152 34 K HA -0.121 4.189 4.320 -0.016 0.000 0.206 34 K C 1.468 178.058 176.600 -0.017 0.000 1.048 34 K CA 1.264 57.556 56.287 0.009 0.000 0.933 34 K CB -0.121 32.387 32.500 0.015 0.000 0.721 34 K HN 0.252 nan 8.250 nan 0.000 0.447 35 K N -0.324 120.071 120.400 -0.009 0.000 2.525 35 K HA 0.005 4.316 4.320 -0.016 0.000 0.192 35 K C 1.025 177.440 176.600 -0.309 0.000 1.029 35 K CA 0.780 56.991 56.287 -0.127 0.000 1.029 35 K CB 0.489 32.965 32.500 -0.041 0.000 0.814 35 K HN 0.436 nan 8.250 nan 0.000 0.503 36 G N 1.306 110.006 108.800 -0.166 0.000 2.136 36 G HA2 -0.275 3.675 3.960 -0.016 0.000 0.242 36 G HA3 -0.275 3.675 3.960 -0.016 0.000 0.242 36 G C -0.310 174.496 174.900 -0.157 0.000 0.989 36 G CA -0.031 44.972 45.100 -0.162 0.000 0.682 36 G HN 0.223 nan 8.290 nan 0.000 0.522 37 Y N -1.105 119.206 120.300 0.018 0.000 2.304 37 Y HA 0.572 5.113 4.550 -0.014 0.000 0.327 37 Y C 0.694 176.619 175.900 0.042 0.000 1.209 37 Y CA -1.021 57.097 58.100 0.030 0.000 1.299 37 Y CB 1.124 39.601 38.460 0.027 0.000 1.249 37 Y HN 0.209 nan 8.280 nan 0.000 0.519 38 L N 3.742 125.115 121.223 0.250 0.000 2.265 38 L HA 0.483 4.813 4.340 -0.016 0.000 0.288 38 L C -0.923 176.087 176.870 0.233 0.000 1.058 38 L CA -0.337 54.619 54.840 0.192 0.000 0.809 38 L CB 0.331 42.521 42.059 0.219 0.000 1.179 38 L HN 0.394 nan 8.230 nan 0.000 0.429 39 V N 6.265 126.257 119.914 0.130 0.000 2.439 39 V HA 0.430 4.540 4.120 -0.016 0.000 0.282 39 V C -0.270 175.866 176.094 0.071 0.000 1.039 39 V CA -0.219 62.156 62.300 0.125 0.000 0.913 39 V CB 1.033 32.889 31.823 0.055 0.000 0.983 39 V HN 0.563 nan 8.190 nan 0.000 0.460 40 F N 3.795 123.748 119.950 0.005 0.000 2.532 40 F HA 0.688 5.205 4.527 -0.016 0.000 0.321 40 F C 0.165 175.962 175.800 -0.006 0.000 1.089 40 F CA -0.538 57.463 58.000 0.002 0.000 0.926 40 F CB 2.242 41.240 39.000 -0.003 0.000 1.168 40 F HN 0.746 nan 8.300 nan 0.000 0.459 41 N N -0.988 117.813 118.700 0.168 0.000 3.020 41 N HA 0.365 5.095 4.740 -0.016 0.000 0.248 41 N C 0.147 175.709 175.510 0.086 0.000 1.480 41 N CA -0.693 52.418 53.050 0.101 0.000 0.874 41 N CB 0.754 39.277 38.487 0.060 0.000 1.433 41 N HN 0.523 nan 8.380 nan 0.000 0.530 42 G N -1.594 107.247 108.800 0.067 0.000 2.807 42 G HA2 0.272 4.223 3.960 -0.016 0.000 0.207 42 G HA3 0.272 4.223 3.960 -0.016 0.000 0.207 42 G C 1.107 176.046 174.900 0.066 0.000 1.151 42 G CA 0.435 45.576 45.100 0.068 0.000 0.800 42 G HN 1.573 nan 8.290 nan 0.000 0.523 43 G N -0.279 108.555 108.800 0.057 0.000 2.238 43 G HA2 -0.358 3.593 3.960 -0.016 0.000 0.270 43 G HA3 -0.358 3.593 3.960 -0.016 0.000 0.270 43 G C 1.225 176.162 174.900 0.062 0.000 0.977 43 G CA 0.973 46.101 45.100 0.048 0.000 0.639 43 G HN 0.603 nan 8.290 nan 0.000 0.544 44 R N 0.876 121.427 120.500 0.085 0.000 2.502 44 R HA 0.411 4.741 4.340 -0.016 0.000 0.188 44 R C 1.203 177.558 176.300 0.092 0.000 1.063 44 R CA 0.465 56.623 56.100 0.098 0.000 1.174 44 R CB -0.409 29.976 30.300 0.141 0.000 1.531 44 R HN 0.460 nan 8.270 nan 0.000 0.525 45 D N -1.165 119.291 120.400 0.092 0.000 2.358 45 D HA 0.274 4.905 4.640 -0.016 0.000 0.287 45 D C 1.108 177.459 176.300 0.085 0.000 1.181 45 D CA 0.111 54.163 54.000 0.087 0.000 1.103 45 D CB -0.929 39.915 40.800 0.073 0.000 1.168 45 D HN 0.584 nan 8.370 nan 0.000 0.552 46 G N -0.772 108.073 108.800 0.075 0.000 2.596 46 G HA2 -0.261 3.690 3.960 -0.016 0.000 0.295 46 G HA3 -0.261 3.690 3.960 -0.016 0.000 0.295 46 G C 0.345 175.293 174.900 0.080 0.000 1.240 46 G CA 1.027 46.175 45.100 0.079 0.000 0.985 46 G HN 0.706 nan 8.290 nan 0.000 0.555 50 L N 1.541 122.754 121.223 -0.016 0.000 2.056 50 L HA -0.060 4.271 4.340 -0.016 0.000 0.207 50 L C 2.431 179.240 176.870 -0.101 0.000 1.078 50 L CA 1.219 56.010 54.840 -0.083 0.000 0.749 50 L CB -0.370 41.669 42.059 -0.033 0.000 0.901 50 L HN 0.082 nan 8.230 nan 0.000 0.433 51 V N -0.753 119.133 119.914 -0.047 0.000 2.343 51 V HA -0.256 3.855 4.120 -0.016 0.000 0.247 51 V C 2.584 178.642 176.094 -0.060 0.000 1.051 51 V CA 2.008 64.284 62.300 -0.040 0.000 1.036 51 V CB -0.433 31.384 31.823 -0.010 0.000 0.654 51 V HN 0.380 nan 8.190 nan 0.000 0.451 52 S N -0.616 115.053 115.700 -0.052 0.000 2.356 52 S HA -0.317 4.144 4.470 -0.016 0.000 0.223 52 S C 1.990 176.505 174.600 -0.143 0.000 1.032 52 S CA 1.904 60.082 58.200 -0.037 0.000 1.005 52 S CB -0.398 62.835 63.200 0.056 0.000 0.867 52 S HN 0.697 nan 8.310 nan 0.000 0.449 53 Q N 0.908 120.458 119.800 -0.416 0.000 2.077 53 Q HA -0.167 4.164 4.340 -0.016 0.000 0.206 53 Q C 2.238 178.043 176.000 -0.326 0.000 0.989 53 Q CA 1.826 57.155 55.803 -0.791 0.000 0.853 53 Q CB -0.666 27.454 28.738 -1.030 0.000 0.907 53 Q HN 0.584 nan 8.270 nan 0.000 0.418 54 G N -0.222 108.453 108.800 -0.209 0.000 2.422 54 G HA2 -0.218 3.732 3.960 -0.016 0.000 0.218 54 G HA3 -0.218 3.732 3.960 -0.016 0.000 0.218 54 G C 1.414 176.277 174.900 -0.063 0.000 1.146 54 G CA 0.945 45.980 45.100 -0.109 0.000 0.769 54 G HN 0.310 nan 8.290 nan 0.000 0.547 55 V N 0.766 120.649 119.914 -0.051 0.000 2.307 55 V HA -0.115 3.995 4.120 -0.016 0.000 0.245 55 V C 2.999 179.088 176.094 -0.009 0.000 1.045 55 V CA 1.653 63.944 62.300 -0.015 0.000 1.024 55 V CB -0.351 31.469 31.823 -0.005 0.000 0.651 55 V HN 0.223 nan 8.190 nan 0.000 0.449 56 R N -0.103 120.392 120.500 -0.009 0.000 2.092 56 R HA -0.144 4.187 4.340 -0.016 0.000 0.231 56 R C 2.167 178.476 176.300 0.016 0.000 1.119 56 R CA 1.284 57.398 56.100 0.024 0.000 0.970 56 R CB -0.585 29.767 30.300 0.087 0.000 0.864 56 R HN 0.599 nan 8.270 nan 0.000 0.440 57 E N 0.513 120.705 120.200 -0.013 0.000 2.085 57 E HA -0.120 4.220 4.350 -0.016 0.000 0.194 57 E C 1.421 178.020 176.600 -0.001 0.000 0.994 57 E CA 1.553 57.947 56.400 -0.009 0.000 0.801 57 E CB -0.036 29.643 29.700 -0.036 0.000 0.743 57 E HN 0.346 nan 8.360 nan 0.000 0.453 58 A N -0.618 122.199 122.820 -0.004 0.000 2.259 58 A HA 0.291 4.602 4.320 -0.016 0.000 0.208 58 A C 1.513 179.100 177.584 0.005 0.000 1.201 58 A CA 0.769 52.807 52.037 0.002 0.000 0.824 58 A CB -0.416 18.586 19.000 0.003 0.000 0.838 58 A HN 0.380 nan 8.150 nan 0.000 0.485 59 G N -1.651 107.153 108.800 0.008 0.000 2.143 59 G HA2 -0.070 3.880 3.960 -0.016 0.000 0.248 59 G HA3 -0.070 3.880 3.960 -0.016 0.000 0.248 59 G C 0.693 175.598 174.900 0.007 0.000 0.991 59 G CA 0.447 45.552 45.100 0.009 0.000 0.689 59 G HN 1.330 nan 8.290 nan 0.000 0.522 60 G N -1.314 107.491 108.800 0.009 0.000 2.557 60 G HA2 0.617 4.568 3.960 -0.016 0.000 0.292 60 G HA3 0.617 4.568 3.960 -0.016 0.000 0.292 60 G C -0.114 174.789 174.900 0.005 0.000 1.237 60 G CA 0.403 45.510 45.100 0.012 0.000 0.978 60 G HN 0.536 nan 8.290 nan 0.000 0.498 61 T N -0.448 114.107 114.554 0.001 0.000 2.794 61 T HA 0.475 4.815 4.350 -0.016 0.000 0.280 61 T C -0.804 173.868 174.700 -0.047 0.000 0.987 61 T CA -0.280 61.807 62.100 -0.023 0.000 0.993 61 T CB 1.608 70.460 68.868 -0.027 0.000 0.939 61 T HN 0.493 nan 8.240 nan 0.000 0.449 62 V N 4.731 124.599 119.914 -0.076 0.000 2.577 62 V HA 0.670 4.781 4.120 -0.016 0.000 0.303 62 V C -1.056 174.915 176.094 -0.206 0.000 1.042 62 V CA -0.497 61.732 62.300 -0.118 0.000 0.872 62 V CB 1.695 33.490 31.823 -0.048 0.000 0.998 62 V HN 0.699 nan 8.190 nan 0.000 0.423 63 V N 6.164 125.827 119.914 -0.418 0.000 2.459 63 V HA 0.759 4.870 4.120 -0.016 0.000 0.295 63 V C 0.759 176.647 176.094 -0.345 0.000 1.029 63 V CA 0.062 62.059 62.300 -0.504 0.000 0.874 63 V CB 1.691 32.920 31.823 -0.990 0.000 0.985 63 V HN 1.025 nan 8.190 nan 0.000 0.438 64 G N 4.989 113.696 108.800 -0.155 0.000 2.343 64 G HA2 0.633 4.583 3.960 -0.016 0.000 0.319 64 G HA3 0.633 4.583 3.960 -0.016 0.000 0.319 64 G C -0.703 174.201 174.900 0.006 0.000 1.126 64 G CA -0.466 44.609 45.100 -0.042 0.000 0.889 64 G HN 0.477 nan 8.290 nan 0.000 0.457 65 I N 3.216 123.823 120.570 0.062 0.000 2.330 65 I HA 0.280 4.441 4.170 -0.016 0.000 0.286 65 I C 0.008 176.139 176.117 0.024 0.000 1.025 65 I CA -0.390 60.951 61.300 0.069 0.000 1.197 65 I CB 0.964 39.034 38.000 0.116 0.000 1.358 65 I HN 0.198 nan 8.210 nan 0.000 0.467 66 L N 8.414 129.633 121.223 -0.006 0.000 2.343 66 L HA 0.495 4.825 4.340 -0.016 0.000 0.275 66 L C -2.110 174.697 176.870 -0.106 0.000 1.056 66 L CA -1.690 53.123 54.840 -0.046 0.000 0.804 66 L CB 1.450 43.484 42.059 -0.041 0.000 1.203 66 L HN 0.322 nan 8.230 nan 0.000 0.440 67 P HA 0.171 nan 4.420 nan 0.000 0.284 67 P C -0.637 176.501 177.300 -0.269 0.000 1.253 67 P CA -0.107 62.781 63.100 -0.353 0.000 0.800 67 P CB 1.517 32.696 31.700 -0.868 0.000 0.961 68 D N 1.397 121.680 120.400 -0.194 0.000 3.229 68 D HA -0.239 4.391 4.640 -0.016 0.000 0.214 68 D C 0.178 176.427 176.300 -0.085 0.000 1.556 68 D CA 1.602 55.530 54.000 -0.121 0.000 1.086 68 D CB -0.819 39.908 40.800 -0.122 0.000 0.676 68 D HN 0.546 nan 8.370 nan 0.000 0.791 69 E N 0.746 120.909 120.200 -0.062 0.000 2.542 69 E HA 0.146 4.486 4.350 -0.016 0.000 0.224 69 E C -0.051 176.527 176.600 -0.037 0.000 1.110 69 E CA -0.143 56.232 56.400 -0.042 0.000 1.350 69 E CB 0.353 30.037 29.700 -0.027 0.000 1.302 69 E HN 0.240 nan 8.360 nan 0.000 0.435 70 E N 0.182 120.353 120.200 -0.049 0.000 3.056 70 E HA 0.120 4.461 4.350 -0.016 0.000 0.275 70 E C 0.915 177.504 176.600 -0.018 0.000 1.468 70 E CA 0.259 56.641 56.400 -0.030 0.000 1.219 70 E CB 0.459 30.139 29.700 -0.034 0.000 1.119 70 E HN 0.268 nan 8.360 nan 0.000 0.710 71 A N -0.337 122.479 122.820 -0.007 0.000 1.984 71 A HA 0.377 4.688 4.320 -0.016 0.000 0.203 71 A C 0.754 178.335 177.584 -0.005 0.000 1.292 71 A CA 0.946 52.978 52.037 -0.008 0.000 0.782 71 A CB 0.036 19.033 19.000 -0.006 0.000 0.924 71 A HN 0.706 nan 8.150 nan 0.000 0.475 72 G N 0.593 109.398 108.800 0.008 0.000 2.728 72 G HA2 -0.024 3.927 3.960 -0.016 0.000 0.686 72 G HA3 -0.024 3.927 3.960 -0.016 0.000 0.686 72 G C -0.387 174.521 174.900 0.013 0.000 1.337 72 G CA -0.189 44.921 45.100 0.017 0.000 0.861 72 G HN 1.548 nan 8.290 nan 0.000 0.597 73 N N 1.889 120.610 118.700 0.036 0.000 2.345 73 N HA 0.317 5.048 4.740 -0.016 0.000 0.243 73 N C -0.487 175.008 175.510 -0.026 0.000 1.246 73 N CA -0.449 52.624 53.050 0.038 0.000 0.863 73 N CB 0.648 39.213 38.487 0.130 0.000 1.096 73 N HN 0.402 nan 8.380 nan 0.000 0.446 74 P HA -0.130 nan 4.420 nan 0.000 0.239 74 P C -0.269 176.819 177.300 -0.353 0.000 1.184 74 P CA 1.097 64.027 63.100 -0.283 0.000 0.760 74 P CB -0.134 31.333 31.700 -0.388 0.000 0.884 75 Y N -0.564 119.732 120.300 -0.008 0.000 2.457 75 Y HA 0.226 4.767 4.550 -0.016 0.000 0.263 75 Y C 1.484 177.371 175.900 -0.022 0.000 1.164 75 Y CA -0.466 57.627 58.100 -0.011 0.000 1.274 75 Y CB -0.384 38.072 38.460 -0.007 0.000 1.097 75 Y HN -0.184 nan 8.280 nan 0.000 0.523 76 L N 0.122 121.393 121.223 0.079 0.000 2.455 76 L HA 0.024 4.355 4.340 -0.016 0.000 0.272 76 L C 1.331 178.199 176.870 -0.003 0.000 1.174 76 L CA 0.072 54.926 54.840 0.024 0.000 0.869 76 L CB 0.856 42.912 42.059 -0.005 0.000 1.130 76 L HN 0.124 nan 8.230 nan 0.000 0.474 77 S N 1.925 117.611 115.700 -0.023 0.000 2.387 77 S HA 0.016 4.476 4.470 -0.016 0.000 0.226 77 S C 0.445 175.017 174.600 -0.046 0.000 1.026 77 S CA 0.500 58.681 58.200 -0.031 0.000 0.972 77 S CB 0.194 63.366 63.200 -0.046 0.000 0.814 77 S HN 0.430 nan 8.310 nan 0.000 0.477 78 V N 0.652 120.524 119.914 -0.070 0.000 2.711 78 V HA 0.669 4.779 4.120 -0.016 0.000 0.304 78 V C -0.923 175.129 176.094 -0.070 0.000 1.097 78 V CA -1.072 61.187 62.300 -0.068 0.000 0.906 78 V CB 1.592 33.365 31.823 -0.083 0.000 1.015 78 V HN 0.226 nan 8.190 nan 0.000 0.427 79 A N 4.384 127.178 122.820 -0.043 0.000 2.258 79 A HA 0.816 5.127 4.320 -0.016 0.000 0.316 79 A C -0.676 176.894 177.584 -0.022 0.000 1.279 79 A CA -0.484 51.533 52.037 -0.032 0.000 0.876 79 A CB 1.135 20.121 19.000 -0.024 0.000 1.170 79 A HN 0.744 nan 8.150 nan 0.000 0.520 80 V N 4.572 124.477 119.914 -0.014 0.000 2.328 80 V HA 0.204 4.314 4.120 -0.016 0.000 0.278 80 V C 0.207 176.301 176.094 0.000 0.000 1.021 80 V CA -0.536 61.765 62.300 0.003 0.000 0.838 80 V CB 1.056 32.898 31.823 0.031 0.000 0.999 80 V HN 0.900 nan 8.190 nan 0.000 0.447 81 K N 2.444 122.840 120.400 -0.007 0.000 2.185 81 K HA 0.404 4.715 4.320 -0.016 0.000 0.271 81 K C 0.908 177.501 176.600 -0.012 0.000 1.013 81 K CA 0.167 56.444 56.287 -0.017 0.000 0.943 81 K CB 1.222 33.711 32.500 -0.019 0.000 0.998 81 K HN 0.827 nan 8.250 nan 0.000 0.468 82 T N -2.621 111.919 114.554 -0.024 0.000 2.966 82 T HA 0.168 4.508 4.350 -0.016 0.000 0.254 82 T C 1.301 175.987 174.700 -0.023 0.000 0.961 82 T CA 0.310 62.400 62.100 -0.017 0.000 0.915 82 T CB 0.344 69.203 68.868 -0.015 0.000 1.186 82 T HN 0.793 nan 8.240 nan 0.000 0.505 83 G N 1.578 110.355 108.800 -0.039 0.000 2.155 83 G HA2 -0.175 3.776 3.960 -0.016 0.000 0.257 83 G HA3 -0.175 3.776 3.960 -0.016 0.000 0.257 83 G C -0.220 174.656 174.900 -0.040 0.000 0.983 83 G CA 0.444 45.522 45.100 -0.037 0.000 0.676 83 G HN 0.559 nan 8.290 nan 0.000 0.528 84 L N 0.987 122.180 121.223 -0.050 0.000 2.352 84 L HA 0.618 4.949 4.340 -0.016 0.000 0.269 84 L C 0.687 177.504 176.870 -0.087 0.000 1.034 84 L CA -0.966 53.850 54.840 -0.041 0.000 0.806 84 L CB 1.250 43.300 42.059 -0.014 0.000 1.244 84 L HN 0.402 nan 8.230 nan 0.000 0.447 85 D N -0.814 119.555 120.400 -0.051 0.000 2.414 85 D HA 0.085 4.716 4.640 -0.016 0.000 0.251 85 D C 1.152 177.400 176.300 -0.087 0.000 1.252 85 D CA -0.091 53.864 54.000 -0.075 0.000 0.999 85 D CB 0.281 41.108 40.800 0.046 0.000 1.093 85 D HN 0.281 nan 8.370 nan 0.000 0.515 86 F N -0.589 119.378 119.950 0.028 0.000 2.063 86 F HA -0.176 4.344 4.527 -0.012 0.000 0.298 86 F C 1.755 177.567 175.800 0.020 0.000 1.109 86 F CA 1.506 59.518 58.000 0.020 0.000 1.212 86 F CB -0.797 38.212 39.000 0.014 0.000 0.973 86 F HN 0.238 nan 8.300 nan 0.000 0.480 90 S N 0.836 116.517 115.700 -0.032 0.000 2.399 90 S HA -0.022 4.438 4.470 -0.016 0.000 0.231 90 S C 1.328 175.730 174.600 -0.330 0.000 1.022 90 S CA 1.546 59.630 58.200 -0.194 0.000 0.983 90 S CB -0.259 62.756 63.200 -0.308 0.000 0.803 90 S HN 0.272 nan 8.310 nan 0.000 0.480 91 F N 0.510 120.463 119.950 0.004 0.000 2.558 91 F HA 0.073 4.589 4.527 -0.019 0.000 0.298 91 F C 2.186 177.977 175.800 -0.016 0.000 1.119 91 F CA 0.335 58.331 58.000 -0.008 0.000 1.451 91 F CB -0.338 38.657 39.000 -0.008 0.000 1.091 91 F HN 0.154 nan 8.300 nan 0.000 0.563 92 V N -0.844 119.132 119.914 0.104 0.000 3.052 92 V HA -0.038 4.072 4.120 -0.016 0.000 0.254 92 V C 1.852 177.950 176.094 0.006 0.000 1.100 92 V CA 1.037 63.371 62.300 0.058 0.000 1.112 92 V CB -0.098 31.756 31.823 0.052 0.000 0.738 92 V HN 0.386 nan 8.190 nan 0.000 0.469 93 L N -0.203 121.013 121.223 -0.011 0.000 2.027 93 L HA -0.035 4.296 4.340 -0.016 0.000 0.206 93 L C 2.490 179.303 176.870 -0.095 0.000 1.074 93 L CA 2.157 56.982 54.840 -0.026 0.000 0.745 93 L CB -0.286 41.762 42.059 -0.018 0.000 0.898 93 L HN 0.343 nan 8.230 nan 0.000 0.433 94 L N -0.269 120.893 121.223 -0.102 0.000 2.187 94 L HA -0.193 4.137 4.340 -0.016 0.000 0.213 94 L C 2.645 179.465 176.870 -0.083 0.000 1.100 94 L CA 0.624 55.405 54.840 -0.098 0.000 0.765 94 L CB -0.550 41.450 42.059 -0.098 0.000 0.904 94 L HN 0.279 nan 8.230 nan 0.000 0.437 95 R N 0.002 120.462 120.500 -0.067 0.000 2.237 95 R HA -0.032 4.299 4.340 -0.016 0.000 0.219 95 R C 1.108 177.313 176.300 -0.158 0.000 1.080 95 R CA 0.616 56.673 56.100 -0.072 0.000 0.995 95 R CB -0.598 29.680 30.300 -0.037 0.000 0.875 95 R HN 0.492 nan 8.270 nan 0.000 0.462 96 N N 0.320 118.854 118.700 -0.277 0.000 2.270 96 N HA 0.100 4.831 4.740 -0.016 0.000 0.198 96 N C -0.308 174.917 175.510 -0.476 0.000 1.117 96 N CA 0.053 52.786 53.050 -0.528 0.000 0.845 96 N CB 0.885 38.703 38.487 -1.115 0.000 0.980 96 N HN 0.043 nan 8.380 nan 0.000 0.486 97 A N 0.115 122.781 122.820 -0.256 0.000 2.324 97 A HA 0.396 4.707 4.320 -0.016 0.000 0.330 97 A C 0.330 177.853 177.584 -0.102 0.000 1.165 97 A CA -0.537 51.402 52.037 -0.162 0.000 0.813 97 A CB 1.319 20.250 19.000 -0.114 0.000 1.197 97 A HN -0.054 nan 8.150 nan 0.000 0.484 98 D N 0.062 120.417 120.400 -0.074 0.000 2.324 98 D HA 0.172 4.802 4.640 -0.016 0.000 0.212 98 D C -0.028 176.242 176.300 -0.051 0.000 0.984 98 D CA 1.204 55.175 54.000 -0.047 0.000 0.885 98 D CB 1.068 41.855 40.800 -0.021 0.000 0.996 98 D HN 0.307 nan 8.370 nan 0.000 0.505 99 V N 0.542 120.414 119.914 -0.069 0.000 3.048 99 V HA 0.348 4.459 4.120 -0.016 0.000 0.303 99 V C -1.641 174.408 176.094 -0.075 0.000 1.214 99 V CA -0.685 61.570 62.300 -0.075 0.000 0.984 99 V CB 2.504 34.258 31.823 -0.115 0.000 1.054 99 V HN -0.256 nan 8.190 nan 0.000 0.430 100 V N 6.129 126.010 119.914 -0.055 0.000 2.459 100 V HA 0.616 4.727 4.120 -0.016 0.000 0.295 100 V C -0.321 175.741 176.094 -0.054 0.000 1.029 100 V CA -0.522 61.748 62.300 -0.051 0.000 0.874 100 V CB 1.834 33.634 31.823 -0.038 0.000 0.985 100 V HN 0.687 nan 8.190 nan 0.000 0.438 101 V N 3.494 123.372 119.914 -0.060 0.000 2.513 101 V HA 0.582 4.693 4.120 -0.016 0.000 0.299 101 V C 0.102 176.162 176.094 -0.057 0.000 1.035 101 V CA -0.268 61.994 62.300 -0.064 0.000 0.889 101 V CB 1.976 33.756 31.823 -0.073 0.000 0.988 101 V HN 0.861 nan 8.190 nan 0.000 0.440 102 S N 4.905 120.566 115.700 -0.065 0.000 2.482 102 S HA 0.768 5.228 4.470 -0.016 0.000 0.303 102 S C -0.875 173.674 174.600 -0.086 0.000 1.091 102 S CA -0.529 57.627 58.200 -0.073 0.000 1.057 102 S CB 0.759 63.916 63.200 -0.072 0.000 1.031 102 S HN 0.561 nan 8.310 nan 0.000 0.485 103 I N 4.784 125.301 120.570 -0.088 0.000 2.493 103 I HA 0.446 4.606 4.170 -0.016 0.000 0.279 103 I C 0.954 176.971 176.117 -0.165 0.000 1.045 103 I CA -0.292 60.958 61.300 -0.084 0.000 1.106 103 I CB 0.938 38.924 38.000 -0.024 0.000 1.216 103 I HN 0.998 nan 8.210 nan 0.000 0.459 104 G N 4.852 113.513 108.800 -0.233 0.000 2.601 104 G HA2 -0.058 3.893 3.960 -0.016 0.000 0.306 104 G HA3 -0.058 3.893 3.960 -0.016 0.000 0.306 104 G C 0.518 174.935 174.900 -0.805 0.000 1.172 104 G CA 0.309 45.057 45.100 -0.587 0.000 0.966 104 G HN 1.685 nan 8.290 nan 0.000 0.542 105 G N -1.290 106.582 108.800 -1.547 0.000 2.731 105 G HA2 0.294 4.245 3.960 -0.016 0.000 0.686 105 G HA3 0.294 4.245 3.960 -0.016 0.000 0.686 105 G C -0.165 174.590 174.900 -0.242 0.000 1.395 105 G CA 0.954 45.641 45.100 -0.689 0.000 0.870 105 G HN 1.181 nan 8.290 nan 0.000 0.591 106 E N -0.051 120.181 120.200 0.054 0.000 3.388 106 E HA 0.457 4.798 4.350 -0.016 0.000 0.271 106 E C 2.088 178.782 176.600 0.157 0.000 0.808 106 E CA -0.557 55.987 56.400 0.240 0.000 1.710 106 E CB 0.202 30.021 29.700 0.200 0.000 1.831 106 E HN 0.499 nan 8.360 nan 0.000 0.541 107 I N 1.516 122.138 120.570 0.086 0.000 2.335 107 I HA -0.168 3.993 4.170 -0.016 0.000 0.251 107 I C 1.887 177.895 176.117 -0.182 0.000 1.129 107 I CA 2.014 63.248 61.300 -0.111 0.000 1.402 107 I CB -0.637 37.338 38.000 -0.041 0.000 1.069 107 I HN 0.547 nan 8.210 nan 0.000 0.424 108 G N -1.409 107.328 108.800 -0.105 0.000 2.422 108 G HA2 -0.217 3.734 3.960 -0.016 0.000 0.218 108 G HA3 -0.217 3.734 3.960 -0.016 0.000 0.218 108 G C 1.591 176.415 174.900 -0.127 0.000 1.146 108 G CA 1.243 46.285 45.100 -0.098 0.000 0.769 108 G HN 0.397 nan 8.290 nan 0.000 0.547 109 T N 1.363 115.842 114.554 -0.126 0.000 2.904 109 T HA 0.151 4.492 4.350 -0.016 0.000 0.267 109 T C 2.805 177.387 174.700 -0.197 0.000 1.059 109 T CA 1.148 63.169 62.100 -0.133 0.000 1.137 109 T CB -0.198 68.603 68.868 -0.113 0.000 0.879 109 T HN 0.351 nan 8.240 nan 0.000 0.467 110 A N 1.438 124.053 122.820 -0.342 0.000 1.877 110 A HA 0.002 4.313 4.320 -0.016 0.000 0.216 110 A C 2.233 179.579 177.584 -0.397 0.000 1.186 110 A CA 1.144 52.835 52.037 -0.575 0.000 0.620 110 A CB -0.763 17.378 19.000 -1.431 0.000 0.822 110 A HN 0.510 nan 8.150 nan 0.000 0.443 111 I N -0.490 119.892 120.570 -0.313 0.000 2.361 111 I HA -0.250 3.911 4.170 -0.016 0.000 0.251 111 I C 2.435 178.440 176.117 -0.186 0.000 1.133 111 I CA 1.482 62.671 61.300 -0.185 0.000 1.413 111 I CB -0.356 37.578 38.000 -0.110 0.000 1.073 111 I HN 0.449 nan 8.210 nan 0.000 0.424 112 E N 0.879 120.946 120.200 -0.222 0.000 2.072 112 E HA -0.136 4.205 4.350 -0.016 0.000 0.190 112 E C 2.310 178.820 176.600 -0.150 0.000 0.982 112 E CA 1.017 57.271 56.400 -0.242 0.000 0.803 112 E CB 0.010 29.590 29.700 -0.199 0.000 0.755 112 E HN 0.436 nan 8.360 nan 0.000 0.453 113 I N 0.720 121.216 120.570 -0.123 0.000 2.163 113 I HA -0.289 3.872 4.170 -0.016 0.000 0.243 113 I C 2.148 178.251 176.117 -0.024 0.000 1.085 113 I CA 0.845 62.104 61.300 -0.068 0.000 1.347 113 I CB -0.128 37.827 38.000 -0.075 0.000 1.044 113 I HN 0.117 nan 8.210 nan 0.000 0.408 114 L N 0.660 121.849 121.223 -0.056 0.000 2.056 114 L HA -0.096 4.235 4.340 -0.016 0.000 0.207 114 L C 2.564 179.510 176.870 0.127 0.000 1.078 114 L CA 2.088 56.934 54.840 0.011 0.000 0.749 114 L CB -1.466 40.567 42.059 -0.043 0.000 0.901 114 L HN 0.230 nan 8.230 nan 0.000 0.433 115 G N -1.253 107.603 108.800 0.094 0.000 2.418 115 G HA2 -0.252 3.699 3.960 -0.016 0.000 0.217 115 G HA3 -0.252 3.699 3.960 -0.016 0.000 0.217 115 G C 1.712 176.709 174.900 0.162 0.000 1.158 115 G CA 0.891 46.126 45.100 0.225 0.000 0.771 115 G HN 0.509 nan 8.290 nan 0.000 0.545 116 A N 0.281 123.133 122.820 0.054 0.000 1.865 116 A HA -0.130 4.181 4.320 -0.016 0.000 0.217 116 A C 2.217 179.868 177.584 0.111 0.000 1.191 116 A CA 1.885 53.953 52.037 0.052 0.000 0.623 116 A CB -0.879 18.134 19.000 0.022 0.000 0.826 116 A HN 0.542 nan 8.150 nan 0.000 0.444 117 Y N 0.635 120.951 120.300 0.026 0.000 2.128 117 Y HA -0.156 4.390 4.550 -0.008 0.000 0.284 117 Y C 2.606 178.536 175.900 0.051 0.000 1.154 117 Y CA 1.705 59.830 58.100 0.043 0.000 1.149 117 Y CB -0.544 37.942 38.460 0.043 0.000 0.976 117 Y HN 0.305 nan 8.280 nan 0.000 0.505 118 A N 0.203 123.119 122.820 0.160 0.000 2.024 118 A HA -0.131 4.180 4.320 -0.016 0.000 0.220 118 A C 2.001 179.567 177.584 -0.031 0.000 1.164 118 A CA 1.729 53.794 52.037 0.046 0.000 0.643 118 A CB -1.014 18.073 19.000 0.146 0.000 0.806 118 A HN 0.574 nan 8.150 nan 0.000 0.451 119 L N -1.144 120.085 121.223 0.010 0.000 2.611 119 L HA 0.221 4.552 4.340 -0.016 0.000 0.229 119 L C 1.452 178.293 176.870 -0.048 0.000 1.137 119 L CA 0.374 55.214 54.840 -0.000 0.000 0.901 119 L CB -0.301 41.788 42.059 0.050 0.000 1.098 119 L HN 0.547 nan 8.230 nan 0.000 0.456 120 G N 0.703 109.437 108.800 -0.111 0.000 2.198 120 G HA2 -0.237 3.713 3.960 -0.016 0.000 0.257 120 G HA3 -0.237 3.713 3.960 -0.016 0.000 0.257 120 G C 0.020 174.891 174.900 -0.050 0.000 1.042 120 G CA -0.036 44.994 45.100 -0.116 0.000 0.791 120 G HN 0.195 nan 8.290 nan 0.000 0.502 121 K N 0.983 121.370 120.400 -0.021 0.000 2.213 121 K HA 0.407 4.717 4.320 -0.016 0.000 0.270 121 K C -2.260 174.364 176.600 0.039 0.000 1.002 121 K CA -2.176 54.112 56.287 0.001 0.000 0.868 121 K CB 2.205 34.701 32.500 -0.007 0.000 1.093 121 K HN 0.177 nan 8.250 nan 0.000 0.454 122 P HA 0.031 nan 4.420 nan 0.000 0.267 122 P C -0.333 177.021 177.300 0.091 0.000 1.205 122 P CA -0.201 62.966 63.100 0.112 0.000 0.765 122 P CB 0.629 32.388 31.700 0.098 0.000 0.828 123 V N 5.789 125.789 119.914 0.144 0.000 2.459 123 V HA 0.363 4.473 4.120 -0.016 0.000 0.295 123 V C 0.599 176.753 176.094 0.101 0.000 1.029 123 V CA -0.609 61.742 62.300 0.084 0.000 0.874 123 V CB 1.527 33.390 31.823 0.065 0.000 0.985 123 V HN 0.390 nan 8.190 nan 0.000 0.438 124 I N 5.908 126.491 120.570 0.022 0.000 2.354 124 I HA 0.386 4.546 4.170 -0.016 0.000 0.286 124 I C -0.438 175.653 176.117 -0.045 0.000 1.007 124 I CA -0.349 60.953 61.300 0.003 0.000 1.167 124 I CB 1.302 39.270 38.000 -0.054 0.000 1.320 124 I HN 0.349 nan 8.210 nan 0.000 0.458 125 L N 6.500 127.684 121.223 -0.064 0.000 2.305 125 L HA 0.292 4.623 4.340 -0.016 0.000 0.281 125 L C -0.240 176.519 176.870 -0.184 0.000 1.085 125 L CA -0.633 54.135 54.840 -0.120 0.000 0.813 125 L CB 1.037 43.012 42.059 -0.140 0.000 1.157 125 L HN 0.447 nan 8.230 nan 0.000 0.436 126 L N 5.541 126.656 121.223 -0.181 0.000 2.352 126 L HA 0.288 4.619 4.340 -0.016 0.000 0.272 126 L C 0.331 177.023 176.870 -0.297 0.000 1.109 126 L CA -0.205 54.512 54.840 -0.204 0.000 0.952 126 L CB -0.289 41.701 42.059 -0.114 0.000 1.314 126 L HN 0.434 nan 8.230 nan 0.000 0.427 127 R N 2.875 123.035 120.500 -0.568 0.000 2.756 127 R HA 0.291 4.622 4.340 -0.016 0.000 0.264 127 R C 1.165 177.137 176.300 -0.546 0.000 1.026 127 R CA 0.555 56.141 56.100 -0.856 0.000 1.121 127 R CB -0.291 28.782 30.300 -2.044 0.000 0.999 127 R HN 0.834 nan 8.270 nan 0.000 0.449 128 G N 0.190 108.810 108.800 -0.301 0.000 2.179 128 G HA2 -0.328 3.622 3.960 -0.016 0.000 0.260 128 G HA3 -0.328 3.622 3.960 -0.016 0.000 0.260 128 G C 0.654 175.572 174.900 0.030 0.000 0.977 128 G CA 0.776 45.905 45.100 0.048 0.000 0.641 128 G HN 0.680 nan 8.290 nan 0.000 0.533 129 T N -1.518 113.018 114.554 -0.030 0.000 3.086 129 T HA 0.525 4.865 4.350 -0.016 0.000 0.250 129 T C 2.032 176.777 174.700 0.075 0.000 1.074 129 T CA 1.248 63.364 62.100 0.027 0.000 0.988 129 T CB 0.702 69.567 68.868 -0.005 0.000 0.988 129 T HN 2.318 nan 8.240 nan 0.000 0.530 130 G N 0.901 109.717 108.800 0.027 0.000 2.598 130 G HA2 0.261 4.212 3.960 -0.016 0.000 0.244 130 G HA3 0.261 4.212 3.960 -0.016 0.000 0.244 130 G C 0.584 175.471 174.900 -0.022 0.000 1.302 130 G CA -0.158 44.970 45.100 0.046 0.000 0.903 130 G HN 1.686 nan 8.290 nan 0.000 0.575 131 G N -1.565 107.253 108.800 0.030 0.000 2.581 131 G HA2 -0.218 3.733 3.960 -0.016 0.000 0.291 131 G HA3 -0.218 3.733 3.960 -0.016 0.000 0.291 131 G C 0.850 175.643 174.900 -0.179 0.000 1.277 131 G CA 1.359 46.398 45.100 -0.102 0.000 0.959 131 G HN 1.717 nan 8.290 nan 0.000 0.554 132 W N 0.542 121.731 121.300 -0.185 0.000 2.678 132 W HA 0.177 4.835 4.660 -0.002 0.000 0.256 132 W C 3.047 179.480 176.519 -0.144 0.000 1.280 132 W CA 1.329 58.593 57.345 -0.135 0.000 1.345 132 W CB -0.160 29.223 29.460 -0.128 0.000 1.118 132 W HN 0.552 nan 8.180 nan 0.000 0.629 133 T N -0.195 114.367 114.554 0.012 0.000 2.708 133 T HA -0.207 4.134 4.350 -0.016 0.000 0.266 133 T C 1.111 175.765 174.700 -0.078 0.000 1.037 133 T CA 1.816 63.886 62.100 -0.050 0.000 1.146 133 T CB -0.306 68.491 68.868 -0.119 0.000 0.865 133 T HN 0.028 nan 8.240 nan 0.000 0.435 134 D N 0.281 120.617 120.400 -0.106 0.000 2.162 134 D HA 0.023 4.654 4.640 -0.016 0.000 0.203 134 D C 2.259 178.496 176.300 -0.104 0.000 0.967 134 D CA 0.585 54.515 54.000 -0.117 0.000 0.840 134 D CB -0.236 40.505 40.800 -0.100 0.000 0.972 134 D HN 0.249 nan 8.370 nan 0.000 0.482 135 R N 0.374 120.777 120.500 -0.162 0.000 2.096 135 R HA -0.108 4.223 4.340 -0.016 0.000 0.235 135 R C 2.114 178.358 176.300 -0.093 0.000 1.127 135 R CA 0.725 56.669 56.100 -0.259 0.000 0.968 135 R CB -0.269 29.611 30.300 -0.699 0.000 0.861 135 R HN 0.054 nan 8.270 nan 0.000 0.440 136 I N 1.114 121.748 120.570 0.108 0.000 2.756 136 I HA -0.163 3.998 4.170 -0.016 0.000 0.262 136 I C 1.775 177.922 176.117 0.051 0.000 1.225 136 I CA 1.237 62.656 61.300 0.199 0.000 1.472 136 I CB -0.067 38.074 38.000 0.234 0.000 1.094 136 I HN 0.215 nan 8.210 nan 0.000 0.454 137 S N -0.683 115.015 115.700 -0.003 0.000 2.555 137 S HA -0.058 4.402 4.470 -0.016 0.000 0.230 137 S C 1.461 176.054 174.600 -0.012 0.000 0.978 137 S CA 0.308 58.493 58.200 -0.025 0.000 0.934 137 S CB -0.329 62.841 63.200 -0.049 0.000 0.766 137 S HN 0.470 nan 8.310 nan 0.000 0.533 138 Q N 1.193 120.987 119.800 -0.011 0.000 2.222 138 Q HA 0.261 4.591 4.340 -0.016 0.000 0.206 138 Q C 0.939 176.940 176.000 0.002 0.000 0.877 138 Q CA 0.254 56.052 55.803 -0.008 0.000 0.958 138 Q CB 0.589 29.312 28.738 -0.026 0.000 1.075 138 Q HN 0.726 nan 8.270 nan 0.000 0.483 139 V N -3.821 116.099 119.914 0.009 0.000 3.355 139 V HA 0.314 4.425 4.120 -0.016 0.000 0.330 139 V C 0.225 176.318 176.094 -0.002 0.000 1.479 139 V CA -0.380 61.928 62.300 0.013 0.000 1.150 139 V CB -0.387 31.459 31.823 0.038 0.000 1.044 139 V HN 0.007 nan 8.190 nan 0.000 0.501 140 L N 1.809 123.023 121.223 -0.015 0.000 2.416 140 L HA 0.434 4.765 4.340 -0.016 0.000 0.272 140 L C 0.110 176.980 176.870 0.000 0.000 1.161 140 L CA -0.076 54.745 54.840 -0.031 0.000 0.845 140 L CB 1.011 43.035 42.059 -0.059 0.000 1.119 140 L HN 0.211 nan 8.230 nan 0.000 0.464 141 I N 4.046 124.636 120.570 0.033 0.000 2.379 141 I HA 0.021 4.182 4.170 -0.016 0.000 0.290 141 I C 0.262 176.458 176.117 0.131 0.000 1.063 141 I CA 0.152 61.502 61.300 0.083 0.000 1.351 141 I CB 0.299 38.366 38.000 0.112 0.000 1.410 141 I HN 0.721 nan 8.210 nan 0.000 0.505 142 D N 5.023 125.476 120.400 0.089 0.000 3.041 142 D HA -0.197 4.433 4.640 -0.016 0.000 0.220 142 D C 1.208 177.512 176.300 0.007 0.000 1.157 142 D CA 1.212 55.263 54.000 0.084 0.000 0.876 142 D CB -1.174 39.740 40.800 0.191 0.000 1.107 142 D HN 1.112 nan 8.370 nan 0.000 0.422 143 G N 0.104 108.892 108.800 -0.020 0.000 2.205 143 G HA2 -0.422 3.529 3.960 -0.016 0.000 0.269 143 G HA3 -0.422 3.529 3.960 -0.016 0.000 0.269 143 G C 0.957 175.758 174.900 -0.165 0.000 0.977 143 G CA 1.302 46.362 45.100 -0.066 0.000 0.652 143 G HN 0.521 nan 8.290 nan 0.000 0.539 144 K N -1.718 118.503 120.400 -0.297 0.000 2.529 144 K HA 0.309 4.619 4.320 -0.016 0.000 0.215 144 K C -0.217 175.915 176.600 -0.779 0.000 1.286 144 K CA -0.019 55.894 56.287 -0.623 0.000 0.997 144 K CB 1.043 32.963 32.500 -0.966 0.000 1.063 144 K HN 0.366 nan 8.250 nan 0.000 0.590 145 Y N -0.215 120.065 120.300 -0.033 0.000 2.570 145 Y HA 0.262 4.801 4.550 -0.018 0.000 0.345 145 Y C 0.589 176.339 175.900 -0.249 0.000 1.014 145 Y CA -1.185 56.886 58.100 -0.050 0.000 1.063 145 Y CB 1.134 39.634 38.460 0.066 0.000 1.272 145 Y HN -0.275 nan 8.280 nan 0.000 0.477 146 L N 1.582 122.491 121.223 -0.524 0.000 2.616 146 L HA 0.216 4.546 4.340 -0.016 0.000 0.229 146 L C -0.354 176.296 176.870 -0.368 0.000 1.110 146 L CA 0.796 55.259 54.840 -0.629 0.000 0.884 146 L CB -1.099 40.356 42.059 -1.008 0.000 1.115 146 L HN 0.858 nan 8.230 nan 0.000 0.481 147 D N -3.780 116.533 120.400 -0.146 0.000 2.683 147 D HA 0.024 4.654 4.640 -0.016 0.000 0.246 147 D C 0.005 176.369 176.300 0.107 0.000 1.238 147 D CA -0.512 53.517 54.000 0.049 0.000 0.759 147 D CB -0.151 40.724 40.800 0.123 0.000 1.349 147 D HN -0.145 nan 8.370 nan 0.000 0.426 148 N N -0.504 118.228 118.700 0.053 0.000 2.588 148 N HA -0.071 4.660 4.740 -0.016 0.000 0.190 148 N C 1.034 176.533 175.510 -0.019 0.000 1.094 148 N CA 0.521 53.578 53.050 0.011 0.000 0.921 148 N CB 0.015 38.506 38.487 0.006 0.000 0.959 148 N HN 0.189 nan 8.380 nan 0.000 0.448 149 R N 0.718 121.230 120.500 0.020 0.000 2.317 149 R HA 0.162 4.492 4.340 -0.016 0.000 0.208 149 R C -0.181 176.064 176.300 -0.092 0.000 0.914 149 R CA -0.138 55.945 56.100 -0.027 0.000 1.060 149 R CB 0.230 30.527 30.300 -0.005 0.000 1.015 149 R HN 0.082 nan 8.270 nan 0.000 0.498 150 R N 0.851 121.284 120.500 -0.112 0.000 2.955 150 R HA -0.194 4.137 4.340 -0.016 0.000 0.239 150 R C 0.788 176.966 176.300 -0.204 0.000 0.848 150 R CA 0.188 56.052 56.100 -0.393 0.000 0.586 150 R CB -1.979 27.688 30.300 -1.055 0.000 1.098 150 R HN 0.346 nan 8.270 nan 0.000 0.499 151 I N -1.410 119.045 120.570 -0.192 0.000 2.142 151 I HA -0.166 3.994 4.170 -0.016 0.000 0.240 151 I C 1.192 177.186 176.117 -0.206 0.000 1.078 151 I CA 1.433 62.518 61.300 -0.358 0.000 1.343 151 I CB -0.052 37.513 38.000 -0.726 0.000 1.046 151 I HN 0.270 nan 8.210 nan 0.000 0.405 152 V N -0.093 119.756 119.914 -0.108 0.000 3.147 152 V HA 0.263 4.374 4.120 -0.016 0.000 0.299 152 V C -0.983 175.307 176.094 0.326 0.000 1.302 152 V CA -0.819 61.550 62.300 0.113 0.000 1.015 152 V CB 2.141 33.968 31.823 0.006 0.000 1.086 152 V HN 0.209 nan 8.190 nan 0.000 0.437 153 E N 4.039 124.346 120.200 0.179 0.000 2.360 153 E HA 0.281 4.621 4.350 -0.016 0.000 0.269 153 E C -0.891 175.609 176.600 -0.167 0.000 1.022 153 E CA -0.559 55.757 56.400 -0.141 0.000 0.887 153 E CB 0.908 30.385 29.700 -0.372 0.000 0.990 153 E HN 0.534 nan 8.360 nan 0.000 0.426 154 I N 5.444 125.868 120.570 -0.244 0.000 2.287 154 I HA 0.149 4.310 4.170 -0.016 0.000 0.290 154 I C -0.149 175.836 176.117 -0.220 0.000 1.069 154 I CA -0.368 60.859 61.300 -0.122 0.000 1.237 154 I CB -0.178 37.764 38.000 -0.097 0.000 1.418 154 I HN 0.538 nan 8.210 nan 0.000 0.481 155 H N 4.657 123.689 119.070 -0.062 0.000 2.547 155 H HA 0.452 4.999 4.556 -0.015 0.000 0.362 155 H C -0.138 175.143 175.328 -0.079 0.000 1.181 155 H CA -0.150 55.861 56.048 -0.062 0.000 1.376 155 H CB 0.920 30.656 29.762 -0.045 0.000 1.488 155 H HN 0.445 nan 8.280 nan 0.000 0.583 156 Q N 0.358 120.185 119.800 0.046 0.000 2.356 156 Q HA 0.742 5.072 4.340 -0.016 0.000 0.270 156 Q C -1.356 174.616 176.000 -0.047 0.000 1.058 156 Q CA -1.156 54.611 55.803 -0.062 0.000 0.802 156 Q CB 2.861 31.552 28.738 -0.078 0.000 1.303 156 Q HN 0.752 nan 8.270 nan 0.000 0.444 157 A N 1.387 124.110 122.820 -0.161 0.000 2.427 157 A HA 0.467 4.777 4.320 -0.016 0.000 0.298 157 A C -1.348 176.118 177.584 -0.197 0.000 1.036 157 A CA -0.611 51.383 52.037 -0.072 0.000 0.701 157 A CB 0.499 19.484 19.000 -0.025 0.000 1.250 157 A HN 0.946 nan 8.150 nan 0.000 0.412 158 W N 1.513 122.816 121.300 0.006 0.000 3.290 158 W HA 0.346 4.996 4.660 -0.017 0.000 0.287 158 W C 0.706 177.227 176.519 0.004 0.000 1.288 158 W CA 0.392 57.739 57.345 0.004 0.000 1.725 158 W CB 0.805 30.267 29.460 0.003 0.000 1.103 158 W HN 0.597 nan 8.180 nan 0.000 0.670 159 T N -0.962 113.684 114.554 0.154 0.000 2.923 159 T HA 0.153 4.494 4.350 -0.016 0.000 0.311 159 T C 0.791 175.520 174.700 0.048 0.000 1.183 159 T CA -0.628 61.532 62.100 0.101 0.000 1.020 159 T CB 2.202 71.135 68.868 0.107 0.000 1.165 159 T HN -0.389 nan 8.240 nan 0.000 0.482 160 V N 2.011 121.945 119.914 0.034 0.000 2.332 160 V HA -0.131 3.980 4.120 -0.016 0.000 0.248 160 V C 2.436 178.542 176.094 0.019 0.000 1.055 160 V CA 2.221 64.531 62.300 0.016 0.000 1.038 160 V CB -0.444 31.388 31.823 0.015 0.000 0.651 160 V HN 0.944 nan 8.190 nan 0.000 0.450 161 E N 0.068 120.287 120.200 0.031 0.000 2.077 161 E HA -0.285 4.056 4.350 -0.016 0.000 0.193 161 E C 2.287 178.907 176.600 0.033 0.000 0.989 161 E CA 1.516 57.935 56.400 0.033 0.000 0.800 161 E CB -0.094 29.627 29.700 0.035 0.000 0.746 161 E HN 0.712 nan 8.360 nan 0.000 0.452 162 E N -0.465 119.760 120.200 0.042 0.000 2.204 162 E HA -0.166 4.175 4.350 -0.016 0.000 0.194 162 E C 1.759 178.372 176.600 0.021 0.000 0.989 162 E CA 0.715 57.143 56.400 0.047 0.000 0.824 162 E CB -0.008 29.742 29.700 0.084 0.000 0.756 162 E HN 0.339 nan 8.360 nan 0.000 0.477 163 A N 0.356 123.178 122.820 0.004 0.000 1.840 163 A HA -0.119 4.192 4.320 -0.016 0.000 0.214 163 A C 2.364 179.919 177.584 -0.049 0.000 1.198 163 A CA 1.351 53.369 52.037 -0.031 0.000 0.608 163 A CB -0.783 18.193 19.000 -0.040 0.000 0.839 163 A HN 0.182 nan 8.150 nan 0.000 0.443 164 V N 0.385 120.281 119.914 -0.030 0.000 2.332 164 V HA -0.360 3.751 4.120 -0.016 0.000 0.248 164 V C 2.719 178.812 176.094 -0.001 0.000 1.055 164 V CA 2.401 64.687 62.300 -0.023 0.000 1.038 164 V CB -1.064 30.781 31.823 0.037 0.000 0.651 164 V HN 0.745 nan 8.190 nan 0.000 0.450 165 Q N -0.211 119.595 119.800 0.010 0.000 2.112 165 Q HA -0.239 4.092 4.340 -0.016 0.000 0.206 165 Q C 2.223 178.218 176.000 -0.009 0.000 0.987 165 Q CA 2.287 58.099 55.803 0.016 0.000 0.858 165 Q CB -0.217 28.534 28.738 0.022 0.000 0.905 165 Q HN 0.670 nan 8.270 nan 0.000 0.420 166 I N 0.213 120.760 120.570 -0.040 0.000 2.315 166 I HA -0.286 3.875 4.170 -0.016 0.000 0.248 166 I C 2.157 178.186 176.117 -0.145 0.000 1.117 166 I CA 0.833 62.075 61.300 -0.098 0.000 1.404 166 I CB -0.227 37.694 38.000 -0.132 0.000 1.071 166 I HN 0.286 nan 8.210 nan 0.000 0.419 167 I N 0.729 121.222 120.570 -0.128 0.000 2.142 167 I HA -0.284 3.877 4.170 -0.016 0.000 0.240 167 I C 2.480 178.574 176.117 -0.039 0.000 1.078 167 I CA 1.592 62.809 61.300 -0.139 0.000 1.343 167 I CB -0.480 37.385 38.000 -0.225 0.000 1.046 167 I HN 0.230 nan 8.210 nan 0.000 0.405 168 E N 0.580 120.799 120.200 0.032 0.000 2.097 168 E HA -0.304 4.037 4.350 -0.016 0.000 0.196 168 E C 2.168 178.787 176.600 0.032 0.000 1.000 168 E CA 1.319 57.766 56.400 0.078 0.000 0.804 168 E CB -0.211 29.539 29.700 0.084 0.000 0.740 168 E HN 0.579 nan 8.360 nan 0.000 0.454 169 Q N 0.136 119.937 119.800 0.002 0.000 2.364 169 Q HA -0.031 4.300 4.340 -0.016 0.000 0.207 169 Q C 0.571 176.564 176.000 -0.012 0.000 0.970 169 Q CA 0.253 56.055 55.803 -0.001 0.000 0.888 169 Q CB -0.325 28.410 28.738 -0.006 0.000 0.951 169 Q HN 0.234 nan 8.270 nan 0.000 0.469 170 I N 0.000 120.545 120.570 -0.041 0.000 2.984 170 I HA 0.000 4.161 4.170 -0.016 0.000 0.288 170 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 170 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494