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 1xuv_1_C DATA FIRST_RESID 11 DATA SEQUENCE NPTRITAEPG KQEIIITREF DAPRELVFKA FTDPDLYTQW IGPRGFTTAL DATA SEQUENCE KIFEPKNGGS WQYIQKDPEG NEYAFHGVNH DVTEPERIIS TFEFEGLPEK DATA SEQUENCE GHVILDTARF EALPGDRTKL TSHSVFQTIE DRDGXLQSGX EEGINDSYER DATA SEQUENCE LDELLEKXKK LEH 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.442 175.510 -0.113 0.000 1.280 11 N CA 0.000 52.977 53.050 -0.123 0.000 0.885 11 N CB 0.000 38.358 38.487 -0.216 0.000 1.341 12 P HA 0.275 nan 4.420 nan 0.000 0.278 12 P C -0.625 176.633 177.300 -0.070 0.000 1.238 12 P CA 0.005 63.067 63.100 -0.064 0.000 0.794 12 P CB 0.776 32.445 31.700 -0.052 0.000 0.955 13 T N 3.368 117.911 114.554 -0.018 0.000 2.929 13 T HA 0.262 4.612 4.350 0.000 0.000 0.331 13 T C 0.367 175.077 174.700 0.018 0.000 1.120 13 T CA -0.539 61.580 62.100 0.031 0.000 0.973 13 T CB -0.001 68.942 68.868 0.126 0.000 1.036 13 T HN 0.257 nan 8.240 nan 0.000 0.502 14 R N 3.039 123.537 120.500 -0.003 0.000 2.298 14 R HA 0.512 4.852 4.340 0.000 0.000 0.310 14 R C -0.316 175.987 176.300 0.005 0.000 1.068 14 R CA -0.238 55.856 56.100 -0.009 0.000 0.957 14 R CB 0.797 31.081 30.300 -0.027 0.000 1.003 14 R HN 0.542 nan 8.270 nan 0.000 0.454 15 I N 2.176 122.746 120.570 -0.001 0.000 2.418 15 I HA 0.197 4.367 4.170 0.000 0.000 0.287 15 I C -0.319 175.792 176.117 -0.009 0.000 1.008 15 I CA -0.580 60.721 61.300 0.002 0.000 1.104 15 I CB 2.362 40.362 38.000 -0.001 0.000 1.264 15 I HN 0.493 nan 8.210 nan 0.000 0.438 16 T N 5.417 119.965 114.554 -0.010 0.000 2.756 16 T HA 0.591 4.941 4.350 0.000 0.000 0.290 16 T C 0.091 174.786 174.700 -0.008 0.000 0.985 16 T CA -0.469 61.622 62.100 -0.016 0.000 0.955 16 T CB 1.297 70.148 68.868 -0.028 0.000 0.930 16 T HN 0.689 nan 8.240 nan 0.000 0.451 17 A N 3.682 126.494 122.820 -0.013 0.000 3.317 17 A HA 0.415 4.735 4.320 0.000 0.000 0.307 17 A C 0.151 177.722 177.584 -0.022 0.000 1.003 17 A CA -0.733 51.294 52.037 -0.018 0.000 0.882 17 A CB 0.056 19.034 19.000 -0.035 0.000 1.136 17 A HN 0.797 nan 8.150 nan 0.000 0.488 18 E N 2.828 123.021 120.200 -0.013 0.000 2.502 18 E HA 0.099 4.449 4.350 0.000 0.000 0.261 18 E C -2.093 174.498 176.600 -0.015 0.000 0.974 18 E CA -1.012 55.381 56.400 -0.012 0.000 0.936 18 E CB 0.579 30.276 29.700 -0.004 0.000 0.926 18 E HN 0.474 nan 8.360 nan 0.000 0.459 19 P HA -0.016 nan 4.420 nan 0.000 0.271 19 P C 0.609 177.903 177.300 -0.010 0.000 1.216 19 P CA 0.348 63.438 63.100 -0.018 0.000 0.771 19 P CB 1.033 32.724 31.700 -0.016 0.000 0.864 20 G N 1.990 110.784 108.800 -0.010 0.000 2.195 20 G HA2 -0.202 3.758 3.960 0.000 0.000 0.246 20 G HA3 -0.202 3.758 3.960 0.000 0.000 0.246 20 G C 0.111 175.015 174.900 0.007 0.000 0.984 20 G CA -0.097 45.003 45.100 -0.001 0.000 0.633 20 G HN 0.587 nan 8.290 nan 0.000 0.525 21 K N 0.335 120.739 120.400 0.007 0.000 2.156 21 K HA 0.472 4.792 4.320 0.000 0.000 0.254 21 K C 0.905 177.523 176.600 0.030 0.000 0.950 21 K CA -0.356 55.947 56.287 0.026 0.000 0.849 21 K CB 0.983 33.503 32.500 0.033 0.000 1.100 21 K HN 0.367 nan 8.250 nan 0.000 0.434 22 Q N 1.821 121.663 119.800 0.070 0.000 2.286 22 Q HA 0.097 4.437 4.340 0.000 0.000 0.281 22 Q C -0.626 175.512 176.000 0.230 0.000 0.897 22 Q CA -0.187 55.684 55.803 0.113 0.000 1.023 22 Q CB -0.035 28.780 28.738 0.128 0.000 1.151 22 Q HN 0.591 nan 8.270 nan 0.000 0.445 23 E N 0.158 120.478 120.200 0.200 0.000 2.449 23 E HA 0.686 5.036 4.350 0.000 0.000 0.278 23 E C -1.329 175.412 176.600 0.236 0.000 0.992 23 E CA -1.147 55.441 56.400 0.314 0.000 0.807 23 E CB 1.645 31.525 29.700 0.300 0.000 1.350 23 E HN 0.210 nan 8.360 nan 0.000 0.462 24 I N 1.439 122.191 120.570 0.303 0.000 2.610 24 I HA 0.376 4.546 4.170 0.000 0.000 0.289 24 I C -0.974 175.232 176.117 0.149 0.000 1.163 24 I CA -0.753 60.658 61.300 0.186 0.000 1.044 24 I CB 1.896 40.026 38.000 0.217 0.000 1.251 24 I HN 0.485 nan 8.210 nan 0.000 0.424 25 I N 6.626 127.217 120.570 0.036 0.000 2.433 25 I HA 0.538 4.708 4.170 0.000 0.000 0.292 25 I C -0.645 175.472 176.117 0.000 0.000 1.001 25 I CA -0.611 60.669 61.300 -0.033 0.000 1.119 25 I CB 2.061 39.973 38.000 -0.147 0.000 1.289 25 I HN 0.340 nan 8.210 nan 0.000 0.438 26 I N 4.864 125.448 120.570 0.023 0.000 2.498 26 I HA 0.360 4.530 4.170 0.000 0.000 0.290 26 I C -0.209 175.931 176.117 0.038 0.000 1.032 26 I CA -0.440 60.894 61.300 0.055 0.000 1.073 26 I CB 2.440 40.514 38.000 0.123 0.000 1.251 26 I HN 0.568 nan 8.210 nan 0.000 0.426 27 T N 3.328 117.888 114.554 0.010 0.000 2.885 27 T HA 0.721 5.071 4.350 0.000 0.000 0.285 27 T C -0.476 174.177 174.700 -0.078 0.000 1.019 27 T CA -0.850 61.223 62.100 -0.045 0.000 1.010 27 T CB 2.562 71.392 68.868 -0.063 0.000 1.022 27 T HN 0.524 nan 8.240 nan 0.000 0.466 28 R N 1.374 121.760 120.500 -0.190 0.000 2.563 28 R HA 0.278 4.618 4.340 0.000 0.000 0.262 28 R C -1.373 174.597 176.300 -0.549 0.000 1.128 28 R CA -0.342 55.526 56.100 -0.386 0.000 0.969 28 R CB 2.281 32.246 30.300 -0.558 0.000 1.251 28 R HN 0.957 nan 8.270 nan 0.000 0.442 29 E N 2.252 122.114 120.200 -0.564 0.000 2.227 29 E HA 0.537 4.887 4.350 0.000 0.000 0.268 29 E C -0.812 175.310 176.600 -0.797 0.000 0.990 29 E CA -0.493 55.626 56.400 -0.469 0.000 0.856 29 E CB 1.343 30.903 29.700 -0.234 0.000 1.159 29 E HN 0.211 nan 8.360 nan 0.000 0.401 30 F N 0.292 120.187 119.950 -0.092 0.000 2.588 30 F HA 0.203 4.730 4.527 0.000 0.000 0.310 30 F C -0.036 175.736 175.800 -0.046 0.000 1.082 30 F CA -0.943 57.007 58.000 -0.083 0.000 0.929 30 F CB 1.650 40.593 39.000 -0.095 0.000 1.254 30 F HN 0.260 nan 8.300 nan 0.000 0.455 31 D N 2.932 123.419 120.400 0.147 0.000 2.994 31 D HA 0.480 5.120 4.640 0.000 0.000 0.240 31 D C -0.341 176.010 176.300 0.086 0.000 1.195 31 D CA 0.341 54.391 54.000 0.082 0.000 0.957 31 D CB 0.300 41.130 40.800 0.050 0.000 1.105 31 D HN 0.569 nan 8.370 nan 0.000 0.477 32 A N 1.644 124.524 122.820 0.100 0.000 2.608 32 A HA 0.540 4.860 4.320 0.000 0.000 0.292 32 A C -2.883 174.744 177.584 0.071 0.000 1.066 32 A CA -1.260 50.819 52.037 0.069 0.000 0.676 32 A CB 1.810 20.833 19.000 0.038 0.000 1.277 32 A HN -0.099 nan 8.150 nan 0.000 0.413 33 P HA 0.111 nan 4.420 nan 0.000 0.271 33 P C 0.544 177.876 177.300 0.054 0.000 1.216 33 P CA -0.184 62.947 63.100 0.050 0.000 0.776 33 P CB 0.640 32.362 31.700 0.037 0.000 0.881 34 R N 2.643 123.186 120.500 0.071 0.000 2.200 34 R HA -0.161 4.179 4.340 0.000 0.000 0.234 34 R C 1.184 177.504 176.300 0.034 0.000 1.127 34 R CA 1.244 57.402 56.100 0.096 0.000 0.989 34 R CB -0.684 29.699 30.300 0.138 0.000 0.869 34 R HN 0.363 nan 8.270 nan 0.000 0.459 35 E N 1.344 121.547 120.200 0.005 0.000 2.077 35 E HA -0.175 4.175 4.350 0.000 0.000 0.193 35 E C 1.949 178.561 176.600 0.021 0.000 0.989 35 E CA 0.817 57.208 56.400 -0.015 0.000 0.800 35 E CB -0.339 29.346 29.700 -0.025 0.000 0.746 35 E HN 0.293 nan 8.360 nan 0.000 0.452 36 L N 0.849 122.079 121.223 0.011 0.000 2.072 36 L HA -0.087 4.253 4.340 0.000 0.000 0.205 36 L C 2.515 179.377 176.870 -0.013 0.000 1.079 36 L CA 0.862 55.701 54.840 -0.003 0.000 0.752 36 L CB -0.442 41.605 42.059 -0.019 0.000 0.906 36 L HN -0.074 nan 8.230 nan 0.000 0.436 37 V N -1.146 118.755 119.914 -0.021 0.000 2.295 37 V HA -0.320 3.800 4.120 0.000 0.000 0.246 37 V C 2.290 178.412 176.094 0.046 0.000 1.049 37 V CA 1.878 64.148 62.300 -0.049 0.000 1.024 37 V CB -0.822 30.991 31.823 -0.015 0.000 0.648 37 V HN 0.348 nan 8.190 nan 0.000 0.447 38 F N 1.117 120.908 119.950 -0.265 0.000 2.126 38 F HA -0.220 4.307 4.527 0.000 0.000 0.299 38 F C 2.525 178.272 175.800 -0.088 0.000 1.096 38 F CA 2.327 60.035 58.000 -0.486 0.000 1.255 38 F CB -0.192 38.452 39.000 -0.593 0.000 0.997 38 F HN 0.010 nan 8.300 nan 0.000 0.479 39 K N 0.232 120.718 120.400 0.144 0.000 2.097 39 K HA -0.174 4.146 4.320 0.000 0.000 0.206 39 K C 2.159 178.836 176.600 0.129 0.000 1.049 39 K CA 1.195 57.562 56.287 0.133 0.000 0.933 39 K CB -0.400 32.154 32.500 0.090 0.000 0.717 39 K HN 0.287 nan 8.250 nan 0.000 0.442 40 A N 0.087 122.974 122.820 0.111 0.000 2.024 40 A HA -0.116 4.204 4.320 0.000 0.000 0.220 40 A C 1.713 179.505 177.584 0.347 0.000 1.164 40 A CA 1.152 53.268 52.037 0.131 0.000 0.643 40 A CB -0.562 18.347 19.000 -0.152 0.000 0.806 40 A HN 0.373 nan 8.150 nan 0.000 0.451 41 F N -0.068 119.981 119.950 0.166 0.000 2.473 41 F HA -0.000 4.527 4.527 -0.000 0.000 0.294 41 F C 2.561 178.376 175.800 0.026 0.000 1.103 41 F CA 1.661 59.796 58.000 0.226 0.000 1.442 41 F CB 0.049 39.006 39.000 -0.072 0.000 1.097 41 F HN 0.322 nan 8.300 nan 0.000 0.547 42 T N -4.451 110.186 114.554 0.138 0.000 3.023 42 T HA 0.065 4.415 4.350 0.000 0.000 0.253 42 T C 0.391 175.258 174.700 0.278 0.000 1.038 42 T CA -0.175 62.001 62.100 0.128 0.000 0.962 42 T CB -0.053 68.842 68.868 0.044 0.000 1.018 42 T HN -0.079 nan 8.240 nan 0.000 0.521 43 D N 2.663 123.203 120.400 0.233 0.000 2.347 43 D HA 0.291 4.931 4.640 0.000 0.000 0.235 43 D C -1.757 174.611 176.300 0.114 0.000 1.149 43 D CA -2.375 51.734 54.000 0.181 0.000 0.850 43 D CB 2.048 42.920 40.800 0.119 0.000 1.061 43 D HN -0.049 nan 8.370 nan 0.000 0.487 44 P HA -0.164 nan 4.420 nan 0.000 0.217 44 P C 0.650 177.856 177.300 -0.157 0.000 1.162 44 P CA 1.143 64.099 63.100 -0.239 0.000 0.901 44 P CB 0.309 31.982 31.700 -0.044 0.000 0.793 45 D N -1.464 118.910 120.400 -0.043 0.000 2.350 45 D HA -0.044 4.596 4.640 0.000 0.000 0.216 45 D C 1.838 178.129 176.300 -0.015 0.000 0.968 45 D CA 0.868 54.850 54.000 -0.030 0.000 0.894 45 D CB -0.107 40.692 40.800 -0.002 0.000 0.909 45 D HN 0.274 nan 8.370 nan 0.000 0.520 46 L N -1.067 120.168 121.223 0.020 0.000 2.362 46 L HA -0.007 4.333 4.340 0.000 0.000 0.204 46 L C 2.243 179.175 176.870 0.103 0.000 1.060 46 L CA 0.017 54.901 54.840 0.074 0.000 0.827 46 L CB -0.286 41.839 42.059 0.108 0.000 1.027 46 L HN -0.108 nan 8.230 nan 0.000 0.474 47 Y N 1.917 122.140 120.300 -0.129 0.000 2.114 47 Y HA -0.349 4.201 4.550 0.000 0.000 0.282 47 Y C 2.870 178.415 175.900 -0.590 0.000 1.165 47 Y CA 2.294 60.180 58.100 -0.356 0.000 1.148 47 Y CB -0.519 37.639 38.460 -0.502 0.000 0.972 47 Y HN 0.303 nan 8.280 nan 0.000 0.504 48 T N -2.268 112.060 114.554 -0.377 0.000 3.051 48 T HA -0.160 4.190 4.350 0.000 0.000 0.269 48 T C 1.461 175.961 174.700 -0.334 0.000 1.127 48 T CA 1.406 63.255 62.100 -0.419 0.000 1.107 48 T CB -0.305 68.415 68.868 -0.246 0.000 0.898 48 T HN 0.518 nan 8.240 nan 0.000 0.517 49 Q N -0.418 119.251 119.800 -0.217 0.000 2.432 49 Q HA 0.115 4.455 4.340 0.000 0.000 0.205 49 Q C 1.644 177.623 176.000 -0.036 0.000 0.945 49 Q CA 0.640 56.390 55.803 -0.089 0.000 0.924 49 Q CB 0.049 28.789 28.738 0.003 0.000 1.016 49 Q HN 0.962 nan 8.270 nan 0.000 0.503 50 W N -1.429 119.704 121.300 -0.279 0.000 2.520 50 W HA 0.362 5.022 4.660 -0.000 0.000 0.272 50 W C 0.116 176.424 176.519 -0.352 0.000 0.984 50 W CA -0.590 56.598 57.345 -0.262 0.000 1.314 50 W CB -0.178 29.141 29.460 -0.235 0.000 0.945 50 W HN -0.127 nan 8.180 nan 0.000 0.596 51 I N 3.207 122.959 120.570 -1.363 0.000 2.836 51 I HA 0.454 4.624 4.170 0.000 0.000 0.285 51 I C 0.978 176.648 176.117 -0.746 0.000 1.174 51 I CA 1.940 62.373 61.300 -1.445 0.000 1.405 51 I CB 0.317 37.175 38.000 -1.903 0.000 1.385 51 I HN 0.382 nan 8.210 nan 0.000 0.594 52 G N 6.141 114.567 108.800 -0.624 0.000 2.755 52 G HA2 -0.103 3.857 3.960 0.000 0.000 0.686 52 G HA3 -0.103 3.857 3.960 0.000 0.000 0.686 52 G C -2.814 171.856 174.900 -0.383 0.000 1.427 52 G CA -0.579 44.245 45.100 -0.461 0.000 0.873 52 G HN 0.670 nan 8.290 nan 0.000 0.580 53 P HA 0.343 nan 4.420 nan 0.000 0.272 53 P C 0.333 177.538 177.300 -0.159 0.000 1.230 53 P CA -0.530 62.325 63.100 -0.407 0.000 0.788 53 P CB 0.675 31.990 31.700 -0.641 0.000 0.949 54 R N 1.048 121.519 120.500 -0.047 0.000 2.619 54 R HA 0.205 4.545 4.340 0.000 0.000 0.268 54 R C 1.444 177.860 176.300 0.193 0.000 0.990 54 R CA 1.870 58.003 56.100 0.056 0.000 1.092 54 R CB -1.094 29.227 30.300 0.036 0.000 0.935 54 R HN 0.861 nan 8.270 nan 0.000 0.415 55 G N 2.077 110.975 108.800 0.164 0.000 2.179 55 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 55 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 55 G C -0.295 174.712 174.900 0.179 0.000 0.977 55 G CA 0.155 45.350 45.100 0.158 0.000 0.641 55 G HN 0.438 nan 8.290 nan 0.000 0.533 56 F N 1.201 121.137 119.950 -0.024 0.000 2.425 56 F HA 0.685 5.212 4.527 -0.000 0.000 0.331 56 F C 0.806 176.591 175.800 -0.026 0.000 1.085 56 F CA -0.388 57.606 58.000 -0.010 0.000 1.028 56 F CB 2.068 41.045 39.000 -0.038 0.000 1.177 56 F HN -0.073 nan 8.300 nan 0.000 0.487 57 T N 1.381 116.012 114.554 0.127 0.000 2.823 57 T HA 0.520 4.870 4.350 0.000 0.000 0.279 57 T C -0.580 174.171 174.700 0.086 0.000 0.998 57 T CA -0.593 61.544 62.100 0.061 0.000 0.994 57 T CB 1.255 70.139 68.868 0.026 0.000 0.960 57 T HN 0.460 nan 8.240 nan 0.000 0.448 58 T N 2.576 117.131 114.554 0.002 0.000 2.812 58 T HA 0.699 5.049 4.350 0.000 0.000 0.282 58 T C -0.580 174.114 174.700 -0.010 0.000 0.990 58 T CA -0.619 61.472 62.100 -0.015 0.000 0.960 58 T CB 1.324 70.042 68.868 -0.250 0.000 0.948 58 T HN 0.726 nan 8.240 nan 0.000 0.438 59 A N 3.918 126.789 122.820 0.085 0.000 2.343 59 A HA 0.792 5.112 4.320 0.000 0.000 0.316 59 A C -0.424 177.253 177.584 0.155 0.000 1.104 59 A CA -0.745 51.341 52.037 0.082 0.000 0.768 59 A CB 0.614 19.666 19.000 0.086 0.000 1.213 59 A HN 0.846 nan 8.150 nan 0.000 0.456 60 L N 2.485 123.777 121.223 0.114 0.000 2.350 60 L HA 0.377 4.717 4.340 0.000 0.000 0.275 60 L C 1.040 178.020 176.870 0.183 0.000 1.099 60 L CA -0.497 54.457 54.840 0.191 0.000 0.808 60 L CB 1.131 43.244 42.059 0.090 0.000 1.149 60 L HN 0.825 nan 8.230 nan 0.000 0.442 61 K N 2.413 122.951 120.400 0.228 0.000 2.329 61 K HA 0.393 4.713 4.320 0.000 0.000 0.198 61 K C -0.070 176.628 176.600 0.162 0.000 1.085 61 K CA 0.466 56.849 56.287 0.159 0.000 0.961 61 K CB 1.176 33.753 32.500 0.127 0.000 0.971 61 K HN 0.372 nan 8.250 nan 0.000 0.502 62 I N 0.143 120.855 120.570 0.236 0.000 2.752 62 I HA 0.300 4.470 4.170 0.000 0.000 0.295 62 I C -1.555 174.807 176.117 0.409 0.000 1.219 62 I CA -0.778 60.663 61.300 0.234 0.000 1.030 62 I CB 2.102 40.189 38.000 0.145 0.000 1.259 62 I HN -0.101 nan 8.210 nan 0.000 0.423 63 F N 4.681 124.724 119.950 0.155 0.000 3.152 63 F HA 0.361 4.888 4.527 0.000 0.000 0.367 63 F C -0.749 175.116 175.800 0.108 0.000 1.272 63 F CA -0.225 57.871 58.000 0.160 0.000 1.172 63 F CB 1.180 40.244 39.000 0.107 0.000 1.552 63 F HN 0.433 nan 8.300 nan 0.000 0.616 64 E N 7.077 127.161 120.200 -0.192 0.000 2.489 64 E HA 0.262 4.612 4.350 0.000 0.000 0.232 64 E C -2.372 174.074 176.600 -0.256 0.000 0.990 64 E CA -1.907 54.406 56.400 -0.146 0.000 0.768 64 E CB 1.163 30.849 29.700 -0.024 0.000 1.270 64 E HN 0.209 nan 8.360 nan 0.000 0.423 65 P HA -0.045 nan 4.420 nan 0.000 0.231 65 P C -1.087 176.161 177.300 -0.087 0.000 1.756 65 P CA 0.262 63.188 63.100 -0.291 0.000 0.990 65 P CB -0.459 31.069 31.700 -0.287 0.000 1.973 66 K N -0.394 119.973 120.400 -0.054 0.000 2.555 66 K HA 0.416 4.736 4.320 0.000 0.000 0.279 66 K C -0.809 175.791 176.600 -0.000 0.000 0.986 66 K CA -1.131 55.151 56.287 -0.007 0.000 0.880 66 K CB 0.530 33.026 32.500 -0.006 0.000 1.474 66 K HN -0.327 nan 8.250 nan 0.000 0.433 67 N N 0.377 119.076 118.700 -0.003 0.000 2.357 67 N HA 0.160 4.900 4.740 0.000 0.000 0.257 67 N C 0.950 176.442 175.510 -0.029 0.000 1.250 67 N CA 2.044 55.077 53.050 -0.028 0.000 0.862 67 N CB 0.440 38.894 38.487 -0.055 0.000 1.066 67 N HN 0.940 nan 8.380 nan 0.000 0.468 68 G N 0.357 109.140 108.800 -0.029 0.000 2.184 68 G HA2 -0.211 3.749 3.960 0.000 0.000 0.264 68 G HA3 -0.211 3.749 3.960 0.000 0.000 0.264 68 G C 0.528 175.432 174.900 0.006 0.000 0.975 68 G CA 0.158 45.249 45.100 -0.015 0.000 0.642 68 G HN 0.879 nan 8.290 nan 0.000 0.536 69 G N -0.322 108.487 108.800 0.015 0.000 2.476 69 G HA2 0.578 4.538 3.960 0.000 0.000 0.269 69 G HA3 0.578 4.538 3.960 0.000 0.000 0.269 69 G C 0.089 175.018 174.900 0.048 0.000 1.195 69 G CA 0.720 45.830 45.100 0.018 0.000 0.843 69 G HN 0.666 nan 8.290 nan 0.000 0.545 70 S N 0.617 116.339 115.700 0.037 0.000 2.638 70 S HA 0.757 5.227 4.470 0.000 0.000 0.298 70 S C -0.689 173.979 174.600 0.113 0.000 1.111 70 S CA -0.592 57.618 58.200 0.016 0.000 1.027 70 S CB 1.123 64.306 63.200 -0.028 0.000 1.064 70 S HN 0.701 nan 8.310 nan 0.000 0.525 71 W N 1.127 122.454 121.300 0.045 0.000 3.107 71 W HA 0.720 5.380 4.660 -0.000 0.000 0.331 71 W C -1.606 175.009 176.519 0.160 0.000 1.204 71 W CA -0.769 56.644 57.345 0.112 0.000 1.184 71 W CB 1.193 30.711 29.460 0.096 0.000 1.421 71 W HN 0.692 nan 8.180 nan 0.000 0.544 72 Q N 2.902 123.000 119.800 0.497 0.000 2.364 72 Q HA 0.365 4.705 4.340 0.000 0.000 0.257 72 Q C -2.195 174.073 176.000 0.447 0.000 0.956 72 Q CA -0.453 55.511 55.803 0.269 0.000 0.924 72 Q CB 2.447 31.221 28.738 0.060 0.000 1.413 72 Q HN 0.582 nan 8.270 nan 0.000 0.418 73 Y N 1.475 122.054 120.300 0.465 0.000 2.615 73 Y HA 0.841 5.391 4.550 -0.000 0.000 0.341 73 Y C -1.358 174.767 175.900 0.376 0.000 1.089 73 Y CA -1.270 57.050 58.100 0.367 0.000 1.049 73 Y CB 1.571 40.239 38.460 0.347 0.000 1.296 73 Y HN 0.431 nan 8.280 nan 0.000 0.470 74 I N 2.562 123.464 120.570 0.554 0.000 2.466 74 I HA 0.337 4.507 4.170 0.000 0.000 0.289 74 I C -0.966 175.435 176.117 0.474 0.000 1.026 74 I CA -0.830 60.740 61.300 0.452 0.000 1.078 74 I CB 2.116 40.261 38.000 0.241 0.000 1.249 74 I HN 0.656 nan 8.210 nan 0.000 0.429 75 Q N 5.037 125.193 119.800 0.593 0.000 2.266 75 Q HA 0.573 4.913 4.340 0.000 0.000 0.261 75 Q C -1.218 175.063 176.000 0.468 0.000 0.985 75 Q CA -1.138 54.985 55.803 0.533 0.000 0.873 75 Q CB 2.534 31.685 28.738 0.689 0.000 1.306 75 Q HN 0.333 nan 8.270 nan 0.000 0.447 76 K N 1.738 122.295 120.400 0.263 0.000 2.345 76 K HA 0.218 4.538 4.320 0.000 0.000 0.255 76 K C -0.985 175.474 176.600 -0.236 0.000 0.934 76 K CA -0.787 55.544 56.287 0.073 0.000 0.801 76 K CB 1.214 33.724 32.500 0.016 0.000 1.137 76 K HN 0.553 nan 8.250 nan 0.000 0.424 77 D N 2.138 122.296 120.400 -0.403 0.000 2.377 77 D HA 0.088 4.728 4.640 0.000 0.000 0.245 77 D C -1.795 174.262 176.300 -0.405 0.000 1.196 77 D CA -1.718 51.734 54.000 -0.914 0.000 0.962 77 D CB 0.427 40.910 40.800 -0.527 0.000 1.127 77 D HN 0.250 nan 8.370 nan 0.000 0.471 78 P HA 0.042 nan 4.420 nan 0.000 0.286 78 P C -0.290 176.958 177.300 -0.086 0.000 1.577 78 P CA 0.530 63.549 63.100 -0.134 0.000 0.805 78 P CB -0.134 31.523 31.700 -0.072 0.000 1.706 79 E N -1.626 118.517 120.200 -0.094 0.000 2.701 79 E HA 0.237 4.587 4.350 0.000 0.000 0.201 79 E C 1.251 177.820 176.600 -0.053 0.000 0.961 79 E CA 0.517 56.885 56.400 -0.055 0.000 1.659 79 E CB 0.421 30.099 29.700 -0.037 0.000 1.970 79 E HN 0.258 nan 8.360 nan 0.000 1.021 80 G N 0.785 109.544 108.800 -0.069 0.000 2.935 80 G HA2 -0.139 3.821 3.960 0.000 0.000 0.213 80 G HA3 -0.139 3.821 3.960 0.000 0.000 0.213 80 G C -0.221 174.631 174.900 -0.080 0.000 0.984 80 G CA -0.616 44.447 45.100 -0.061 0.000 0.790 80 G HN 0.005 nan 8.290 nan 0.000 0.538 81 N N 1.803 120.443 118.700 -0.099 0.000 2.454 81 N HA 0.297 5.037 4.740 0.000 0.000 0.254 81 N C -0.155 175.184 175.510 -0.285 0.000 1.228 81 N CA 0.656 53.591 53.050 -0.192 0.000 0.900 81 N CB 0.806 39.191 38.487 -0.171 0.000 1.089 81 N HN 0.559 nan 8.380 nan 0.000 0.449 82 E N 1.158 121.129 120.200 -0.382 0.000 2.207 82 E HA 0.374 4.724 4.350 0.000 0.000 0.270 82 E C -1.066 175.243 176.600 -0.484 0.000 0.927 82 E CA -0.555 55.687 56.400 -0.264 0.000 0.799 82 E CB 1.303 30.944 29.700 -0.099 0.000 1.172 82 E HN 0.433 nan 8.360 nan 0.000 0.404 83 Y N 0.285 120.720 120.300 0.225 0.000 2.327 83 Y HA 0.476 5.026 4.550 -0.000 0.000 0.325 83 Y C -0.228 175.730 175.900 0.097 0.000 0.999 83 Y CA -0.969 57.282 58.100 0.251 0.000 1.195 83 Y CB 1.778 40.502 38.460 0.440 0.000 1.132 83 Y HN 0.522 nan 8.280 nan 0.000 0.455 84 A N 4.085 126.873 122.820 -0.054 0.000 2.305 84 A HA 0.906 5.226 4.320 0.000 0.000 0.322 84 A C -1.313 176.025 177.584 -0.411 0.000 1.187 84 A CA -0.415 51.566 52.037 -0.094 0.000 0.825 84 A CB 0.369 19.323 19.000 -0.076 0.000 1.164 84 A HN 0.625 nan 8.150 nan 0.000 0.498 85 F N 1.798 121.712 119.950 -0.060 0.000 2.599 85 F HA 0.654 5.181 4.527 -0.000 0.000 0.311 85 F C 0.347 175.898 175.800 -0.415 0.000 1.076 85 F CA -0.390 57.437 58.000 -0.289 0.000 0.937 85 F CB 2.241 40.929 39.000 -0.521 0.000 1.282 85 F HN 0.831 nan 8.300 nan 0.000 0.460 86 H N -0.518 118.185 119.070 -0.611 0.000 3.014 86 H HA 0.874 5.430 4.556 0.000 0.000 0.337 86 H C -1.234 173.241 175.328 -1.423 0.000 1.320 86 H CA -1.164 54.226 56.048 -1.097 0.000 1.128 86 H CB 1.550 30.966 29.762 -0.577 0.000 1.862 86 H HN 0.933 nan 8.280 nan 0.000 0.536 87 G N -0.317 107.415 108.800 -1.780 0.000 2.488 87 G HA2 0.496 4.456 3.960 0.000 0.000 0.301 87 G HA3 0.496 4.456 3.960 0.000 0.000 0.301 87 G C -1.361 173.111 174.900 -0.713 0.000 1.339 87 G CA -0.196 44.275 45.100 -1.049 0.000 0.803 87 G HN 1.114 nan 8.290 nan 0.000 0.482 88 V N -2.058 117.771 119.914 -0.141 0.000 2.789 88 V HA 0.713 4.833 4.120 0.000 0.000 0.311 88 V C -1.056 175.168 176.094 0.216 0.000 1.073 88 V CA -1.447 60.870 62.300 0.028 0.000 0.921 88 V CB 1.976 33.809 31.823 0.016 0.000 1.009 88 V HN 0.581 nan 8.190 nan 0.000 0.426 89 N N 2.081 120.917 118.700 0.226 0.000 2.422 89 N HA 0.247 4.987 4.740 0.000 0.000 0.264 89 N C 0.482 176.088 175.510 0.159 0.000 1.063 89 N CA 0.074 53.251 53.050 0.212 0.000 0.959 89 N CB 1.335 39.906 38.487 0.140 0.000 1.087 89 N HN 1.060 nan 8.380 nan 0.000 0.483 90 H N 1.505 120.632 119.070 0.095 0.000 2.372 90 H HA 0.021 4.577 4.556 0.000 0.000 0.301 90 H C -0.476 174.889 175.328 0.062 0.000 1.065 90 H CA 1.208 57.295 56.048 0.066 0.000 1.364 90 H CB 0.501 30.298 29.762 0.059 0.000 1.406 90 H HN 0.616 nan 8.280 nan 0.000 0.521 91 D N -0.579 119.919 120.400 0.163 0.000 2.927 91 D HA 0.283 4.923 4.640 0.000 0.000 0.219 91 D C -1.785 174.597 176.300 0.137 0.000 1.248 91 D CA -0.651 53.412 54.000 0.104 0.000 0.861 91 D CB 1.849 42.755 40.800 0.176 0.000 1.677 91 D HN -0.011 nan 8.370 nan 0.000 0.511 92 V N 3.297 123.280 119.914 0.115 0.000 2.419 92 V HA 0.494 4.614 4.120 0.000 0.000 0.287 92 V C -0.499 175.693 176.094 0.163 0.000 1.017 92 V CA -0.541 61.868 62.300 0.182 0.000 0.844 92 V CB 1.716 33.618 31.823 0.132 0.000 1.011 92 V HN 0.718 nan 8.190 nan 0.000 0.429 93 T N 3.884 118.543 114.554 0.175 0.000 2.892 93 T HA 0.284 4.634 4.350 0.000 0.000 0.311 93 T C -0.333 174.207 174.700 -0.266 0.000 1.033 93 T CA -0.357 61.742 62.100 -0.002 0.000 0.991 93 T CB 1.276 70.150 68.868 0.010 0.000 0.981 93 T HN 0.618 nan 8.240 nan 0.000 0.457 94 E N 4.804 124.691 120.200 -0.523 0.000 2.316 94 E HA 0.152 4.503 4.350 0.000 0.000 0.275 94 E C -1.915 174.287 176.600 -0.663 0.000 1.029 94 E CA -1.586 54.110 56.400 -1.173 0.000 0.871 94 E CB 1.092 30.332 29.700 -0.767 0.000 1.022 94 E HN 0.308 nan 8.360 nan 0.000 0.418 95 P HA 0.254 nan 4.420 nan 0.000 0.279 95 P C -0.009 177.025 177.300 -0.444 0.000 1.819 95 P CA -0.188 62.285 63.100 -1.046 0.000 1.258 95 P CB 0.657 32.047 31.700 -0.516 0.000 1.656 96 E N 1.366 121.406 120.200 -0.267 0.000 2.042 96 E HA -0.003 4.347 4.350 0.000 0.000 0.189 96 E C 1.174 177.969 176.600 0.325 0.000 0.974 96 E CA 1.007 57.440 56.400 0.055 0.000 0.806 96 E CB 0.338 30.046 29.700 0.012 0.000 0.769 96 E HN 0.483 nan 8.360 nan 0.000 0.451 97 R N -0.701 120.034 120.500 0.391 0.000 2.741 97 R HA 0.536 4.876 4.340 0.000 0.000 0.276 97 R C -1.619 174.949 176.300 0.448 0.000 1.028 97 R CA -0.575 55.810 56.100 0.475 0.000 0.865 97 R CB 0.564 31.012 30.300 0.246 0.000 1.268 97 R HN -0.058 nan 8.270 nan 0.000 0.475 98 I N 1.921 122.692 120.570 0.335 0.000 2.534 98 I HA 0.451 4.621 4.170 0.000 0.000 0.288 98 I C -0.810 175.411 176.117 0.172 0.000 1.077 98 I CA -0.834 60.600 61.300 0.224 0.000 1.051 98 I CB 2.320 40.402 38.000 0.137 0.000 1.234 98 I HN 0.438 nan 8.210 nan 0.000 0.425 99 I N 5.482 126.156 120.570 0.174 0.000 2.466 99 I HA 0.551 4.721 4.170 0.000 0.000 0.289 99 I C -0.388 175.849 176.117 0.200 0.000 1.026 99 I CA -0.191 61.205 61.300 0.160 0.000 1.078 99 I CB 2.032 40.124 38.000 0.154 0.000 1.249 99 I HN 0.671 nan 8.210 nan 0.000 0.429 100 S N 2.400 118.217 115.700 0.196 0.000 2.588 100 S HA 0.596 5.066 4.470 0.000 0.000 0.269 100 S C -0.452 174.308 174.600 0.267 0.000 1.157 100 S CA -0.833 57.530 58.200 0.272 0.000 0.824 100 S CB 1.762 65.201 63.200 0.399 0.000 1.126 100 S HN 0.625 nan 8.310 nan 0.000 0.464 101 T N -0.778 113.939 114.554 0.271 0.000 2.874 101 T HA 0.729 5.079 4.350 0.000 0.000 0.281 101 T C -0.756 174.174 174.700 0.384 0.000 0.994 101 T CA -0.532 61.691 62.100 0.206 0.000 1.015 101 T CB 0.643 69.555 68.868 0.074 0.000 1.028 101 T HN 1.062 nan 8.240 nan 0.000 0.523 102 F N 0.245 120.258 119.950 0.105 0.000 2.588 102 F HA 0.575 5.102 4.527 0.000 0.000 0.318 102 F C -0.981 174.840 175.800 0.036 0.000 1.155 102 F CA -0.795 57.323 58.000 0.198 0.000 0.967 102 F CB 1.769 40.929 39.000 0.267 0.000 1.236 102 F HN 0.912 nan 8.300 nan 0.000 0.455 103 E N 5.912 125.896 120.200 -0.359 0.000 2.275 103 E HA 0.331 4.681 4.350 0.000 0.000 0.270 103 E C -2.081 174.398 176.600 -0.202 0.000 0.882 103 E CA -0.854 55.410 56.400 -0.226 0.000 0.758 103 E CB 1.692 31.122 29.700 -0.450 0.000 1.195 103 E HN 0.503 nan 8.360 nan 0.000 0.419 104 F N 4.278 124.190 119.950 -0.064 0.000 2.391 104 F HA 0.303 4.830 4.527 0.000 0.000 0.359 104 F C 0.510 176.209 175.800 -0.169 0.000 1.122 104 F CA -0.723 57.191 58.000 -0.144 0.000 1.120 104 F CB 1.021 40.098 39.000 0.128 0.000 1.142 104 F HN 0.607 nan 8.300 nan 0.000 0.483 105 E N 2.968 122.850 120.200 -0.531 0.000 2.516 105 E HA -0.012 4.338 4.350 0.000 0.000 0.199 105 E C 1.795 177.940 176.600 -0.757 0.000 1.069 105 E CA 0.603 56.717 56.400 -0.477 0.000 0.876 105 E CB 0.098 29.640 29.700 -0.264 0.000 0.843 105 E HN 0.928 nan 8.360 nan 0.000 0.530 106 G N 0.861 108.653 108.800 -1.680 0.000 2.985 106 G HA2 0.055 4.015 3.960 0.000 0.000 0.209 106 G HA3 0.055 4.015 3.960 0.000 0.000 0.209 106 G C 0.563 175.010 174.900 -0.755 0.000 1.165 106 G CA -0.243 44.064 45.100 -1.321 0.000 0.776 106 G HN 0.025 nan 8.290 nan 0.000 0.541 107 L N 0.981 121.831 121.223 -0.622 0.000 2.417 107 L HA 0.210 4.550 4.340 0.000 0.000 0.268 107 L C -0.599 176.182 176.870 -0.148 0.000 1.158 107 L CA -1.643 53.072 54.840 -0.209 0.000 0.819 107 L CB 1.236 43.238 42.059 -0.095 0.000 1.112 107 L HN -0.036 nan 8.230 nan 0.000 0.458 108 P HA -0.076 nan 4.420 nan 0.000 0.216 108 P C -0.100 177.184 177.300 -0.027 0.000 1.153 108 P CA 1.122 64.190 63.100 -0.053 0.000 0.844 108 P CB 0.351 32.034 31.700 -0.029 0.000 0.787 109 E N 0.487 120.687 120.200 0.001 0.000 2.191 109 E HA 0.253 4.603 4.350 0.000 0.000 0.278 109 E C 0.061 176.742 176.600 0.134 0.000 0.972 109 E CA -0.910 55.534 56.400 0.074 0.000 0.804 109 E CB 1.162 30.949 29.700 0.146 0.000 1.110 109 E HN -0.020 nan 8.360 nan 0.000 0.394 110 K N 0.366 120.825 120.400 0.097 0.000 2.098 110 K HA 0.372 4.692 4.320 0.000 0.000 0.244 110 K C 0.968 177.629 176.600 0.103 0.000 1.014 110 K CA -0.007 56.332 56.287 0.086 0.000 0.917 110 K CB 1.010 33.527 32.500 0.029 0.000 1.072 110 K HN 0.861 nan 8.250 nan 0.000 0.477 111 G N 0.440 109.275 108.800 0.058 0.000 2.194 111 G HA2 -0.196 3.764 3.960 0.000 0.000 0.236 111 G HA3 -0.196 3.764 3.960 0.000 0.000 0.236 111 G C -0.171 174.683 174.900 -0.077 0.000 0.987 111 G CA -0.245 44.841 45.100 -0.024 0.000 0.635 111 G HN 0.642 nan 8.290 nan 0.000 0.520 112 H N 0.703 119.803 119.070 0.050 0.000 2.969 112 H HA 0.477 5.033 4.556 0.000 0.000 0.269 112 H C -0.332 175.050 175.328 0.091 0.000 1.223 112 H CA 0.270 56.372 56.048 0.089 0.000 1.400 112 H CB 0.915 30.752 29.762 0.125 0.000 1.500 112 H HN 0.148 nan 8.280 nan 0.000 0.486 113 V N 5.838 125.821 119.914 0.115 0.000 2.680 113 V HA 0.371 4.491 4.120 0.000 0.000 0.309 113 V C 0.384 176.511 176.094 0.055 0.000 1.052 113 V CA -0.757 61.593 62.300 0.083 0.000 0.908 113 V CB 2.470 34.304 31.823 0.018 0.000 1.001 113 V HN 0.520 nan 8.190 nan 0.000 0.431 114 I N 4.003 124.602 120.570 0.048 0.000 2.562 114 I HA 0.493 4.663 4.170 0.000 0.000 0.301 114 I C -0.947 175.130 176.117 -0.066 0.000 1.003 114 I CA -0.890 60.331 61.300 -0.132 0.000 1.127 114 I CB 1.992 39.773 38.000 -0.365 0.000 1.304 114 I HN 0.374 nan 8.210 nan 0.000 0.446 115 L N 4.854 125.996 121.223 -0.136 0.000 2.287 115 L HA 0.495 4.835 4.340 0.000 0.000 0.287 115 L C -1.029 175.773 176.870 -0.112 0.000 1.022 115 L CA 0.061 54.853 54.840 -0.080 0.000 0.814 115 L CB 0.787 42.785 42.059 -0.103 0.000 1.217 115 L HN 0.421 nan 8.230 nan 0.000 0.420 116 D N 3.087 123.474 120.400 -0.022 0.000 2.192 116 D HA 0.507 5.147 4.640 0.000 0.000 0.246 116 D C -0.746 175.569 176.300 0.024 0.000 1.042 116 D CA -0.125 53.868 54.000 -0.012 0.000 0.847 116 D CB 1.982 42.806 40.800 0.041 0.000 1.186 116 D HN 0.466 nan 8.370 nan 0.000 0.461 117 T N 0.851 115.421 114.554 0.026 0.000 2.847 117 T HA 0.619 4.969 4.350 0.000 0.000 0.291 117 T C -0.501 174.229 174.700 0.051 0.000 0.998 117 T CA -0.644 61.487 62.100 0.051 0.000 0.967 117 T CB 1.366 70.258 68.868 0.040 0.000 0.954 117 T HN 0.365 nan 8.240 nan 0.000 0.441 118 A N 3.603 126.437 122.820 0.023 0.000 2.271 118 A HA 0.804 5.124 4.320 0.000 0.000 0.317 118 A C -0.016 177.454 177.584 -0.190 0.000 1.245 118 A CA -0.814 51.137 52.037 -0.144 0.000 0.857 118 A CB 0.714 19.592 19.000 -0.204 0.000 1.175 118 A HN 0.774 nan 8.150 nan 0.000 0.512 119 R N 2.158 122.470 120.500 -0.314 0.000 2.445 119 R HA 0.659 4.999 4.340 0.000 0.000 0.308 119 R C -1.940 174.124 176.300 -0.393 0.000 0.961 119 R CA -0.345 55.651 56.100 -0.174 0.000 0.862 119 R CB 0.673 30.941 30.300 -0.054 0.000 1.144 119 R HN 0.504 nan 8.270 nan 0.000 0.447 120 F N 2.601 122.562 119.950 0.017 0.000 2.402 120 F HA 0.373 4.900 4.527 0.000 0.000 0.355 120 F C -0.039 175.772 175.800 0.017 0.000 1.123 120 F CA -0.782 57.229 58.000 0.019 0.000 1.021 120 F CB 1.840 40.880 39.000 0.068 0.000 1.160 120 F HN 0.465 nan 8.300 nan 0.000 0.451 121 E N 2.163 122.442 120.200 0.131 0.000 2.222 121 E HA 0.738 5.088 4.350 0.000 0.000 0.267 121 E C -0.889 175.757 176.600 0.076 0.000 0.884 121 E CA -0.766 55.684 56.400 0.083 0.000 0.764 121 E CB 1.740 31.462 29.700 0.035 0.000 1.169 121 E HN 0.661 nan 8.360 nan 0.000 0.413 122 A N 4.383 127.238 122.820 0.059 0.000 2.407 122 A HA 0.537 4.857 4.320 0.000 0.000 0.248 122 A C -0.578 177.024 177.584 0.031 0.000 1.082 122 A CA -0.117 51.948 52.037 0.047 0.000 0.785 122 A CB 0.137 19.155 19.000 0.031 0.000 1.020 122 A HN 0.639 nan 8.150 nan 0.000 0.489 123 L N 2.301 123.541 121.223 0.029 0.000 2.309 123 L HA 0.504 4.844 4.340 0.000 0.000 0.261 123 L C -2.100 174.778 176.870 0.013 0.000 1.021 123 L CA -2.319 52.531 54.840 0.015 0.000 0.823 123 L CB 2.221 44.286 42.059 0.010 0.000 1.366 123 L HN 0.518 nan 8.230 nan 0.000 0.423 124 P HA 0.071 nan 4.420 nan 0.000 0.268 124 P C 0.417 177.720 177.300 0.006 0.000 1.204 124 P CA 0.491 63.593 63.100 0.004 0.000 0.768 124 P CB 0.848 32.547 31.700 -0.001 0.000 0.842 125 G N 2.547 111.351 108.800 0.007 0.000 2.165 125 G HA2 -0.203 3.757 3.960 0.000 0.000 0.226 125 G HA3 -0.203 3.757 3.960 0.000 0.000 0.226 125 G C 0.196 175.107 174.900 0.018 0.000 1.035 125 G CA 0.026 45.132 45.100 0.009 0.000 0.744 125 G HN 0.605 nan 8.290 nan 0.000 0.501 126 D N -1.076 119.337 120.400 0.021 0.000 2.708 126 D HA -0.155 4.485 4.640 0.000 0.000 0.236 126 D C 1.044 177.368 176.300 0.041 0.000 1.146 126 D CA 1.784 55.803 54.000 0.031 0.000 0.662 126 D CB -0.262 40.559 40.800 0.036 0.000 1.059 126 D HN 0.881 nan 8.370 nan 0.000 0.428 127 R N -1.026 119.498 120.500 0.040 0.000 2.810 127 R HA 0.718 5.058 4.340 0.000 0.000 0.245 127 R C 0.125 176.468 176.300 0.070 0.000 1.168 127 R CA -0.602 55.529 56.100 0.053 0.000 1.096 127 R CB 1.322 31.641 30.300 0.032 0.000 1.259 127 R HN -0.096 nan 8.270 nan 0.000 0.518 128 T N 0.718 115.332 114.554 0.101 0.000 2.912 128 T HA 0.302 4.652 4.350 0.000 0.000 0.299 128 T C -1.198 173.563 174.700 0.102 0.000 1.052 128 T CA -0.818 61.362 62.100 0.135 0.000 0.996 128 T CB 1.906 70.909 68.868 0.225 0.000 1.070 128 T HN 0.349 nan 8.240 nan 0.000 0.465 129 K N 2.816 123.254 120.400 0.064 0.000 2.450 129 K HA 0.587 4.907 4.320 0.000 0.000 0.257 129 K C -1.431 175.147 176.600 -0.037 0.000 0.953 129 K CA -0.844 55.433 56.287 -0.016 0.000 0.844 129 K CB 1.029 33.508 32.500 -0.036 0.000 1.103 129 K HN 0.413 nan 8.250 nan 0.000 0.429 130 L N 3.703 124.877 121.223 -0.083 0.000 2.282 130 L HA 0.440 4.780 4.340 0.000 0.000 0.288 130 L C -1.120 175.634 176.870 -0.193 0.000 1.033 130 L CA 0.334 55.043 54.840 -0.219 0.000 0.807 130 L CB 1.802 43.776 42.059 -0.143 0.000 1.209 130 L HN 0.584 nan 8.230 nan 0.000 0.423 131 T N 3.605 118.027 114.554 -0.220 0.000 2.842 131 T HA 0.403 4.753 4.350 0.000 0.000 0.308 131 T C -0.288 174.354 174.700 -0.098 0.000 1.041 131 T CA -0.342 61.685 62.100 -0.122 0.000 0.964 131 T CB 0.724 69.534 68.868 -0.097 0.000 0.972 131 T HN 0.636 nan 8.240 nan 0.000 0.460 132 S N 2.728 118.421 115.700 -0.013 0.000 2.480 132 S HA 0.334 4.804 4.470 0.000 0.000 0.286 132 S C -0.521 174.144 174.600 0.107 0.000 1.180 132 S CA -0.644 57.587 58.200 0.052 0.000 1.075 132 S CB 0.475 63.754 63.200 0.132 0.000 0.996 132 S HN 0.767 nan 8.310 nan 0.000 0.487 133 H N 1.726 120.795 119.070 -0.002 0.000 2.708 133 H HA 0.403 4.959 4.556 0.000 0.000 0.320 133 H C -1.004 174.319 175.328 -0.007 0.000 0.991 133 H CA -0.477 55.575 56.048 0.007 0.000 1.243 133 H CB 0.547 30.309 29.762 0.001 0.000 1.446 133 H HN 0.496 nan 8.280 nan 0.000 0.502 134 S N 4.812 120.652 115.700 0.233 0.000 2.448 134 S HA 0.240 4.710 4.470 0.000 0.000 0.320 134 S C -0.529 174.088 174.600 0.029 0.000 1.071 134 S CA -0.711 57.487 58.200 -0.003 0.000 1.113 134 S CB 1.111 64.304 63.200 -0.012 0.000 0.972 134 S HN 0.378 nan 8.310 nan 0.000 0.465 135 V N 5.138 124.944 119.914 -0.180 0.000 2.347 135 V HA 0.483 4.603 4.120 0.000 0.000 0.280 135 V C -0.495 175.507 176.094 -0.153 0.000 1.021 135 V CA -0.614 61.651 62.300 -0.058 0.000 0.847 135 V CB 0.242 31.981 31.823 -0.141 0.000 0.990 135 V HN 0.728 nan 8.190 nan 0.000 0.444 136 F N 1.853 121.823 119.950 0.033 0.000 2.408 136 F HA 0.353 4.880 4.527 0.000 0.000 0.325 136 F C 1.514 177.344 175.800 0.050 0.000 1.082 136 F CA -0.406 57.629 58.000 0.057 0.000 1.032 136 F CB 1.130 40.173 39.000 0.071 0.000 1.259 136 F HN 0.355 nan 8.300 nan 0.000 0.503 137 Q N 0.234 120.181 119.800 0.244 0.000 2.124 137 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 137 Q C 0.313 176.393 176.000 0.134 0.000 0.977 137 Q CA 1.660 57.543 55.803 0.134 0.000 0.850 137 Q CB 0.033 28.821 28.738 0.083 0.000 0.901 137 Q HN 0.799 nan 8.270 nan 0.000 0.429 138 T N -4.454 110.212 114.554 0.186 0.000 2.843 138 T HA 0.344 4.694 4.350 0.000 0.000 0.302 138 T C 1.096 175.861 174.700 0.108 0.000 1.232 138 T CA -0.307 61.870 62.100 0.127 0.000 1.009 138 T CB 0.286 69.222 68.868 0.113 0.000 1.254 138 T HN 0.149 nan 8.240 nan 0.000 0.504 139 I N -0.089 120.515 120.570 0.057 0.000 2.208 139 I HA -0.139 4.031 4.170 0.000 0.000 0.245 139 I C 2.467 178.567 176.117 -0.029 0.000 1.097 139 I CA 1.529 62.833 61.300 0.006 0.000 1.363 139 I CB -0.852 37.151 38.000 0.005 0.000 1.051 139 I HN 0.785 nan 8.210 nan 0.000 0.413 140 E N 1.816 122.023 120.200 0.011 0.000 2.077 140 E HA -0.262 4.088 4.350 0.000 0.000 0.193 140 E C 1.399 177.995 176.600 -0.008 0.000 0.989 140 E CA 1.718 58.120 56.400 0.003 0.000 0.800 140 E CB -0.703 29.019 29.700 0.037 0.000 0.746 140 E HN 0.533 nan 8.360 nan 0.000 0.452 141 D N 0.953 121.390 120.400 0.062 0.000 2.123 141 D HA -0.158 4.482 4.640 0.000 0.000 0.196 141 D C 1.987 178.190 176.300 -0.162 0.000 0.992 141 D CA 0.936 55.009 54.000 0.121 0.000 0.833 141 D CB -0.303 40.721 40.800 0.372 0.000 0.954 141 D HN 0.063 nan 8.370 nan 0.000 0.455 142 R N 1.107 121.328 120.500 -0.464 0.000 2.073 142 R HA -0.130 4.210 4.340 0.000 0.000 0.234 142 R C 1.269 177.205 176.300 -0.606 0.000 1.134 142 R CA 1.391 56.782 56.100 -1.183 0.000 0.952 142 R CB -0.524 29.349 30.300 -0.712 0.000 0.850 142 R HN 0.129 nan 8.270 nan 0.000 0.433 143 D N -0.123 120.100 120.400 -0.295 0.000 2.097 143 D HA -0.072 4.568 4.640 0.000 0.000 0.195 143 D C 1.103 177.325 176.300 -0.129 0.000 0.989 143 D CA 1.327 55.225 54.000 -0.171 0.000 0.827 143 D CB -0.812 39.930 40.800 -0.095 0.000 0.966 143 D HN 0.361 nan 8.370 nan 0.000 0.456 147 Q N 0.672 120.444 119.800 -0.048 0.000 2.226 147 Q HA -0.065 4.275 4.340 0.000 0.000 0.204 147 Q C 1.304 177.292 176.000 -0.020 0.000 0.975 147 Q CA 1.633 57.419 55.803 -0.028 0.000 0.866 147 Q CB -0.091 28.636 28.738 -0.018 0.000 0.915 147 Q HN 0.331 nan 8.270 nan 0.000 0.440 148 S N 0.523 116.210 115.700 -0.022 0.000 2.851 148 S HA 0.200 4.670 4.470 0.000 0.000 0.227 148 S C 0.641 175.208 174.600 -0.056 0.000 0.958 148 S CA 0.186 58.371 58.200 -0.025 0.000 0.990 148 S CB -0.461 62.725 63.200 -0.024 0.000 0.790 148 S HN 0.613 nan 8.310 nan 0.000 0.509 152 E N 0.313 120.456 120.200 -0.095 0.000 2.060 152 E HA 0.108 4.458 4.350 0.000 0.000 0.189 152 E C 1.767 178.290 176.600 -0.128 0.000 0.974 152 E CA 1.778 58.124 56.400 -0.091 0.000 0.808 152 E CB -0.382 29.272 29.700 -0.076 0.000 0.768 152 E HN 0.303 nan 8.360 nan 0.000 0.453 153 G N 0.960 109.655 108.800 -0.174 0.000 2.440 153 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 153 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 153 G C 1.633 176.385 174.900 -0.246 0.000 1.154 153 G CA 0.960 45.918 45.100 -0.237 0.000 0.767 153 G HN 0.344 nan 8.290 nan 0.000 0.552 154 I N 1.232 121.643 120.570 -0.264 0.000 2.208 154 I HA -0.156 4.014 4.170 0.000 0.000 0.245 154 I C 2.262 178.129 176.117 -0.416 0.000 1.097 154 I CA 1.261 62.319 61.300 -0.404 0.000 1.363 154 I CB -0.268 37.508 38.000 -0.374 0.000 1.051 154 I HN 0.042 nan 8.210 nan 0.000 0.413 155 N N 0.786 119.365 118.700 -0.202 0.000 2.120 155 N HA -0.178 4.562 4.740 0.000 0.000 0.188 155 N C 1.451 176.953 175.510 -0.014 0.000 1.024 155 N CA 1.686 54.697 53.050 -0.065 0.000 0.852 155 N CB -0.359 38.108 38.487 -0.034 0.000 1.003 155 N HN 0.449 nan 8.380 nan 0.000 0.424 156 D N 0.259 120.626 120.400 -0.056 0.000 2.084 156 D HA -0.108 4.532 4.640 0.000 0.000 0.194 156 D C 2.141 178.462 176.300 0.035 0.000 0.990 156 D CA 1.365 55.354 54.000 -0.018 0.000 0.826 156 D CB -0.596 40.166 40.800 -0.062 0.000 0.971 156 D HN 0.298 nan 8.370 nan 0.000 0.453 157 S N 0.129 115.827 115.700 -0.003 0.000 2.365 157 S HA -0.239 4.231 4.470 0.000 0.000 0.225 157 S C 2.279 177.138 174.600 0.431 0.000 1.039 157 S CA 0.949 59.245 58.200 0.160 0.000 1.033 157 S CB -1.316 61.907 63.200 0.038 0.000 0.887 157 S HN 0.450 nan 8.310 nan 0.000 0.447 158 Y N 1.995 122.433 120.300 0.231 0.000 2.274 158 Y HA -0.107 4.443 4.550 -0.000 0.000 0.290 158 Y C 2.884 178.887 175.900 0.173 0.000 1.145 158 Y CA 1.065 59.301 58.100 0.227 0.000 1.203 158 Y CB -0.216 38.364 38.460 0.201 0.000 0.984 158 Y HN 0.425 nan 8.280 nan 0.000 0.533 159 E N 0.175 120.536 120.200 0.267 0.000 2.072 159 E HA -0.164 4.186 4.350 0.000 0.000 0.190 159 E C 2.162 178.842 176.600 0.132 0.000 0.982 159 E CA 0.632 57.127 56.400 0.158 0.000 0.803 159 E CB -0.069 29.690 29.700 0.098 0.000 0.755 159 E HN 0.416 nan 8.360 nan 0.000 0.453 160 R N 0.340 120.929 120.500 0.148 0.000 2.096 160 R HA -0.134 4.206 4.340 0.000 0.000 0.235 160 R C 2.356 178.722 176.300 0.109 0.000 1.127 160 R CA 0.779 56.958 56.100 0.132 0.000 0.968 160 R CB -0.270 30.128 30.300 0.162 0.000 0.861 160 R HN 0.109 nan 8.270 nan 0.000 0.440 161 L N 1.263 122.530 121.223 0.073 0.000 2.093 161 L HA -0.135 4.205 4.340 0.000 0.000 0.208 161 L C 1.283 178.063 176.870 -0.149 0.000 1.085 161 L CA 1.878 56.557 54.840 -0.267 0.000 0.755 161 L CB -0.459 41.145 42.059 -0.758 0.000 0.904 161 L HN 0.055 nan 8.230 nan 0.000 0.435 162 D N -0.022 120.405 120.400 0.045 0.000 2.092 162 D HA -0.217 4.423 4.640 0.000 0.000 0.193 162 D C 2.023 178.339 176.300 0.027 0.000 0.994 162 D CA 1.759 55.812 54.000 0.088 0.000 0.828 162 D CB -0.020 40.850 40.800 0.116 0.000 0.963 162 D HN 0.545 nan 8.370 nan 0.000 0.450 163 E N 0.110 120.327 120.200 0.028 0.000 2.077 163 E HA -0.170 4.180 4.350 0.000 0.000 0.193 163 E C 2.139 178.740 176.600 0.001 0.000 0.989 163 E CA 0.407 56.819 56.400 0.020 0.000 0.800 163 E CB -0.117 29.600 29.700 0.029 0.000 0.746 163 E HN 0.128 nan 8.360 nan 0.000 0.452 164 L N 1.095 122.308 121.223 -0.016 0.000 2.056 164 L HA -0.124 4.216 4.340 0.000 0.000 0.207 164 L C 2.060 178.898 176.870 -0.054 0.000 1.078 164 L CA 1.450 56.272 54.840 -0.030 0.000 0.749 164 L CB -0.295 41.744 42.059 -0.034 0.000 0.901 164 L HN 0.106 nan 8.230 nan 0.000 0.433 165 L N -0.661 120.508 121.223 -0.089 0.000 2.079 165 L HA -0.183 4.157 4.340 0.000 0.000 0.210 165 L C 2.632 179.485 176.870 -0.029 0.000 1.081 165 L CA 1.010 55.802 54.840 -0.080 0.000 0.752 165 L CB -0.671 41.331 42.059 -0.095 0.000 0.896 165 L HN 0.297 nan 8.230 nan 0.000 0.433 166 E N 0.553 120.747 120.200 -0.009 0.000 2.077 166 E HA -0.097 4.253 4.350 0.000 0.000 0.193 166 E C 0.992 177.593 176.600 0.002 0.000 0.989 166 E CA 0.811 57.215 56.400 0.006 0.000 0.800 166 E CB -0.054 29.654 29.700 0.014 0.000 0.746 166 E HN 0.479 nan 8.360 nan 0.000 0.452 170 K N 1.558 121.961 120.400 0.006 0.000 2.057 170 K HA -0.012 4.308 4.320 0.000 0.000 0.207 170 K C 1.817 178.416 176.600 -0.002 0.000 1.049 170 K CA 0.949 57.248 56.287 0.021 0.000 0.931 170 K CB -0.139 32.371 32.500 0.017 0.000 0.714 170 K HN 0.085 nan 8.250 nan 0.000 0.440 171 L N 1.714 122.921 121.223 -0.027 0.000 2.201 171 L HA -0.150 4.190 4.340 0.000 0.000 0.212 171 L C 2.163 178.985 176.870 -0.080 0.000 1.105 171 L CA 1.528 56.345 54.840 -0.037 0.000 0.775 171 L CB -0.758 41.280 42.059 -0.034 0.000 0.913 171 L HN 0.180 nan 8.230 nan 0.000 0.440 172 E N -0.250 119.854 120.200 -0.161 0.000 2.002 172 E HA -0.129 4.221 4.350 0.000 0.000 0.205 172 E C 0.783 177.195 176.600 -0.312 0.000 1.020 172 E CA 1.432 57.619 56.400 -0.355 0.000 0.856 172 E CB -0.006 29.276 29.700 -0.697 0.000 0.788 172 E HN 0.635 nan 8.360 nan 0.000 0.477 173 H N 0.000 119.072 119.070 0.003 0.000 2.539 173 H HA 0.000 4.556 4.556 0.000 0.000 0.296 173 H CA 0.000 56.050 56.048 0.003 0.000 1.023 173 H CB 0.000 29.764 29.762 0.002 0.000 1.292 173 H HN 0.000 nan 8.280 nan 0.000 0.496