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 1p5c_1_B DATA FIRST_RESID 13 DATA SEQUENCE LRLKIYKDTE GYYTIGIGHL LTKSPSLNAA KSELDKAIGR NTNGVITKDE DATA SEQUENCE AEKLFNQDVD AAVRGILRNA KLKPVYDSLD AVRRAALINM VFQMGETGVA DATA SEQUENCE GFTNSLRMLQ QKRWDEAAVN LAKSRWYNQT PNRAKRVITT FRTGTWDAYK DATA SEQUENCE NSGGAMNIFE MLRIDE 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.832 176.870 -0.063 0.000 1.165 13 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 13 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 14 R N 1.022 121.469 120.500 -0.088 0.000 2.408 14 R HA 0.503 4.844 4.340 0.002 0.000 0.308 14 R C -0.127 176.214 176.300 0.069 0.000 1.210 14 R CA -0.260 55.819 56.100 -0.036 0.000 1.115 14 R CB 0.154 30.372 30.300 -0.137 0.000 1.127 14 R HN 0.441 nan 8.270 nan 0.000 0.523 15 L N 1.120 122.373 121.223 0.051 0.000 2.675 15 L HA 0.100 4.441 4.340 0.002 0.000 0.239 15 L C 0.703 177.621 176.870 0.080 0.000 1.151 15 L CA 0.837 55.715 54.840 0.065 0.000 0.905 15 L CB -0.770 41.309 42.059 0.034 0.000 1.057 15 L HN 0.406 nan 8.230 nan 0.000 0.435 16 K N 0.055 120.519 120.400 0.107 0.000 2.221 16 K HA 0.459 4.780 4.320 0.002 0.000 0.243 16 K C -0.211 176.500 176.600 0.185 0.000 0.968 16 K CA -0.799 55.553 56.287 0.109 0.000 0.846 16 K CB 1.279 33.831 32.500 0.087 0.000 1.141 16 K HN -0.129 nan 8.250 nan 0.000 0.434 17 I N 4.938 125.585 120.570 0.129 0.000 2.587 17 I HA 0.004 4.175 4.170 0.002 0.000 0.284 17 I C -0.228 176.029 176.117 0.233 0.000 1.134 17 I CA 0.131 61.506 61.300 0.125 0.000 1.410 17 I CB -0.207 37.799 38.000 0.009 0.000 1.392 17 I HN 0.570 nan 8.210 nan 0.000 0.545 18 Y N 5.438 125.830 120.300 0.154 0.000 2.686 18 Y HA 0.705 5.256 4.550 0.002 0.000 0.330 18 Y C -0.893 175.129 175.900 0.203 0.000 1.082 18 Y CA -1.562 56.634 58.100 0.159 0.000 1.158 18 Y CB 0.857 39.377 38.460 0.099 0.000 1.333 18 Y HN 0.241 nan 8.280 nan 0.000 0.519 19 K N 1.461 122.020 120.400 0.264 0.000 2.207 19 K HA 0.252 4.572 4.320 0.002 0.000 0.255 19 K C -1.183 175.525 176.600 0.180 0.000 0.941 19 K CA -0.902 55.428 56.287 0.072 0.000 0.825 19 K CB 1.512 33.998 32.500 -0.023 0.000 1.119 19 K HN 0.850 nan 8.250 nan 0.000 0.430 20 D N -0.051 120.395 120.400 0.076 0.000 2.440 20 D HA -0.040 4.601 4.640 0.002 0.000 0.269 20 D C 1.182 177.523 176.300 0.069 0.000 1.249 20 D CA -0.318 53.775 54.000 0.155 0.000 1.055 20 D CB -0.082 40.800 40.800 0.137 0.000 1.104 20 D HN 0.555 nan 8.370 nan 0.000 0.561 21 T N -3.279 111.317 114.554 0.069 0.000 2.929 21 T HA -0.156 4.195 4.350 0.002 0.000 0.271 21 T C 1.144 175.808 174.700 -0.060 0.000 1.085 21 T CA 1.164 63.273 62.100 0.015 0.000 1.125 21 T CB -0.404 68.484 68.868 0.035 0.000 0.874 21 T HN 0.518 nan 8.240 nan 0.000 0.494 22 E N 0.535 120.662 120.200 -0.121 0.000 2.463 22 E HA 0.340 4.690 4.350 0.002 0.000 0.193 22 E C 1.302 177.602 176.600 -0.499 0.000 1.041 22 E CA 0.099 56.323 56.400 -0.293 0.000 0.879 22 E CB 0.118 29.616 29.700 -0.336 0.000 0.997 22 E HN 0.700 nan 8.360 nan 0.000 0.478 23 G N 1.156 109.756 108.800 -0.333 0.000 2.141 23 G HA2 -0.256 3.705 3.960 0.002 0.000 0.231 23 G HA3 -0.256 3.705 3.960 0.002 0.000 0.231 23 G C -0.366 174.325 174.900 -0.348 0.000 0.984 23 G CA -0.231 44.672 45.100 -0.327 0.000 0.660 23 G HN 0.156 nan 8.290 nan 0.000 0.525 24 Y N 0.230 120.436 120.300 -0.157 0.000 2.313 24 Y HA 0.598 5.149 4.550 0.001 0.000 0.332 24 Y C 0.879 176.668 175.900 -0.184 0.000 1.071 24 Y CA -1.933 56.058 58.100 -0.181 0.000 1.169 24 Y CB 0.301 38.709 38.460 -0.087 0.000 1.192 24 Y HN 0.183 nan 8.280 nan 0.000 0.487 25 Y N 1.743 122.103 120.300 0.100 0.000 2.717 25 Y HA 0.162 4.713 4.550 0.001 0.000 0.330 25 Y C 0.863 176.692 175.900 -0.118 0.000 1.217 25 Y CA 0.398 58.483 58.100 -0.026 0.000 1.506 25 Y CB 0.083 38.540 38.460 -0.005 0.000 1.268 25 Y HN 0.527 nan 8.280 nan 0.000 0.561 26 T N 3.731 118.190 114.554 -0.158 0.000 2.841 26 T HA 0.668 5.019 4.350 0.002 0.000 0.296 26 T C -1.408 173.030 174.700 -0.436 0.000 1.166 26 T CA -0.633 61.248 62.100 -0.364 0.000 1.007 26 T CB 2.105 70.591 68.868 -0.636 0.000 1.253 26 T HN 0.360 nan 8.240 nan 0.000 0.511 27 I N -0.207 120.273 120.570 -0.149 0.000 3.074 27 I HA 0.672 4.843 4.170 0.002 0.000 0.310 27 I C 0.836 177.135 176.117 0.303 0.000 1.153 27 I CA 0.593 61.953 61.300 0.100 0.000 0.993 27 I CB 1.441 39.503 38.000 0.104 0.000 1.237 27 I HN 0.907 nan 8.210 nan 0.000 0.443 28 G N 4.479 113.466 108.800 0.311 0.000 2.632 28 G HA2 -0.295 3.666 3.960 0.002 0.000 0.322 28 G HA3 -0.295 3.666 3.960 0.002 0.000 0.322 28 G C 0.239 175.311 174.900 0.286 0.000 1.326 28 G CA 0.667 45.911 45.100 0.239 0.000 0.986 28 G HN 0.826 nan 8.290 nan 0.000 0.541 29 I N 2.486 123.155 120.570 0.166 0.000 2.206 29 I HA 0.432 4.603 4.170 0.002 0.000 0.292 29 I C 1.467 177.782 176.117 0.330 0.000 1.156 29 I CA 0.872 62.229 61.300 0.095 0.000 1.356 29 I CB -0.122 37.669 38.000 -0.348 0.000 1.494 29 I HN 1.510 nan 8.210 nan 0.000 0.601 30 G N 3.252 112.316 108.800 0.441 0.000 2.160 30 G HA2 -0.343 3.618 3.960 0.002 0.000 0.251 30 G HA3 -0.343 3.618 3.960 0.002 0.000 0.251 30 G C 0.173 175.270 174.900 0.329 0.000 1.008 30 G CA -0.027 45.334 45.100 0.435 0.000 0.724 30 G HN 0.771 nan 8.290 nan 0.000 0.514 31 H N -0.095 119.100 119.070 0.209 0.000 2.969 31 H HA 0.522 5.079 4.556 0.001 0.000 0.269 31 H C 0.880 176.220 175.328 0.019 0.000 1.223 31 H CA -0.831 55.283 56.048 0.111 0.000 1.400 31 H CB 0.224 30.062 29.762 0.127 0.000 1.500 31 H HN 0.412 nan 8.280 nan 0.000 0.486 32 L N 4.987 126.056 121.223 -0.258 0.000 2.543 32 L HA -0.034 4.307 4.340 0.002 0.000 0.285 32 L C -0.223 176.567 176.870 -0.133 0.000 1.236 32 L CA 0.688 55.425 54.840 -0.173 0.000 0.871 32 L CB 0.246 42.190 42.059 -0.191 0.000 1.121 32 L HN 0.866 nan 8.230 nan 0.000 0.501 33 L N 2.526 123.740 121.223 -0.014 0.000 2.349 33 L HA 0.286 4.626 4.340 0.002 0.000 0.200 33 L C 0.720 177.590 176.870 0.001 0.000 1.064 33 L CA 0.726 55.593 54.840 0.045 0.000 0.821 33 L CB 0.150 42.254 42.059 0.075 0.000 1.027 33 L HN 0.813 nan 8.230 nan 0.000 0.476 34 T N -1.690 112.861 114.554 -0.005 0.000 2.893 34 T HA 0.207 4.558 4.350 0.002 0.000 0.337 34 T C -0.427 174.202 174.700 -0.118 0.000 1.587 34 T CA -0.590 61.482 62.100 -0.046 0.000 1.066 34 T CB 1.689 70.571 68.868 0.024 0.000 1.414 34 T HN -0.008 nan 8.240 nan 0.000 0.488 35 K N 0.968 121.213 120.400 -0.259 0.000 2.379 35 K HA 0.256 4.577 4.320 0.002 0.000 0.194 35 K C 0.518 177.096 176.600 -0.036 0.000 1.031 35 K CA -0.014 55.990 56.287 -0.471 0.000 1.037 35 K CB 0.300 32.418 32.500 -0.636 0.000 0.824 35 K HN 0.386 nan 8.250 nan 0.000 0.516 36 S N 3.201 118.912 115.700 0.018 0.000 2.533 36 S HA 0.051 4.522 4.470 0.002 0.000 0.282 36 S C -1.986 172.713 174.600 0.165 0.000 1.304 36 S CA -0.834 57.415 58.200 0.082 0.000 1.063 36 S CB 0.603 63.842 63.200 0.064 0.000 0.881 36 S HN 0.148 nan 8.310 nan 0.000 0.493 37 P HA 0.112 nan 4.420 nan 0.000 0.237 37 P C -0.670 176.770 177.300 0.235 0.000 1.723 37 P CA 0.031 63.223 63.100 0.152 0.000 0.882 37 P CB -0.247 31.500 31.700 0.078 0.000 1.810 38 S N 0.739 116.618 115.700 0.299 0.000 2.647 38 S HA 0.273 4.744 4.470 0.002 0.000 0.300 38 S C 0.685 175.339 174.600 0.091 0.000 1.129 38 S CA -0.701 57.611 58.200 0.186 0.000 1.029 38 S CB 1.143 64.397 63.200 0.091 0.000 1.007 38 S HN -0.020 nan 8.310 nan 0.000 0.484 39 L N 5.422 126.610 121.223 -0.059 0.000 2.056 39 L HA 0.057 4.397 4.340 0.002 0.000 0.207 39 L C 1.925 178.659 176.870 -0.226 0.000 1.078 39 L CA 1.903 56.512 54.840 -0.385 0.000 0.749 39 L CB -0.724 41.183 42.059 -0.253 0.000 0.901 39 L HN 0.731 nan 8.230 nan 0.000 0.433 40 N N 0.144 118.785 118.700 -0.099 0.000 2.149 40 N HA -0.177 4.564 4.740 0.002 0.000 0.188 40 N C 1.808 177.286 175.510 -0.054 0.000 1.019 40 N CA 1.525 54.537 53.050 -0.063 0.000 0.857 40 N CB -0.435 38.035 38.487 -0.029 0.000 0.997 40 N HN 0.524 nan 8.380 nan 0.000 0.426 41 A N 1.099 123.898 122.820 -0.036 0.000 1.873 41 A HA 0.080 4.401 4.320 0.002 0.000 0.215 41 A C 2.423 179.990 177.584 -0.029 0.000 1.186 41 A CA 1.815 53.845 52.037 -0.012 0.000 0.616 41 A CB -0.822 18.194 19.000 0.026 0.000 0.823 41 A HN 0.310 nan 8.150 nan 0.000 0.442 42 A N 0.066 122.841 122.820 -0.075 0.000 1.877 42 A HA -0.184 4.136 4.320 0.002 0.000 0.216 42 A C 2.112 179.646 177.584 -0.084 0.000 1.186 42 A CA 1.861 53.843 52.037 -0.091 0.000 0.620 42 A CB -0.474 18.362 19.000 -0.274 0.000 0.822 42 A HN 0.550 nan 8.150 nan 0.000 0.443 43 K N -0.452 119.880 120.400 -0.113 0.000 2.097 43 K HA -0.102 4.219 4.320 0.002 0.000 0.206 43 K C 2.428 179.003 176.600 -0.041 0.000 1.049 43 K CA 1.314 57.556 56.287 -0.074 0.000 0.933 43 K CB -0.259 32.194 32.500 -0.078 0.000 0.717 43 K HN 0.441 nan 8.250 nan 0.000 0.442 44 S N 1.055 116.733 115.700 -0.036 0.000 2.356 44 S HA -0.156 4.315 4.470 0.002 0.000 0.223 44 S C 1.872 176.466 174.600 -0.010 0.000 1.032 44 S CA 1.222 59.410 58.200 -0.020 0.000 1.005 44 S CB -0.065 63.126 63.200 -0.016 0.000 0.867 44 S HN 0.193 nan 8.310 nan 0.000 0.449 45 E N 0.809 121.006 120.200 -0.005 0.000 2.077 45 E HA -0.100 4.251 4.350 0.002 0.000 0.193 45 E C 2.088 178.699 176.600 0.018 0.000 0.989 45 E CA 0.772 57.179 56.400 0.011 0.000 0.800 45 E CB -0.672 29.041 29.700 0.021 0.000 0.746 45 E HN 0.440 nan 8.360 nan 0.000 0.452 46 L N 2.026 123.254 121.223 0.008 0.000 2.012 46 L HA -0.190 4.151 4.340 0.002 0.000 0.210 46 L C 1.592 178.458 176.870 -0.007 0.000 1.073 46 L CA 1.930 56.772 54.840 0.003 0.000 0.748 46 L CB -0.636 41.419 42.059 -0.005 0.000 0.891 46 L HN -0.052 nan 8.230 nan 0.000 0.431 47 D N -0.328 120.066 120.400 -0.010 0.000 2.133 47 D HA -0.263 4.378 4.640 0.002 0.000 0.195 47 D C 2.121 178.416 176.300 -0.007 0.000 0.997 47 D CA 1.509 55.503 54.000 -0.010 0.000 0.840 47 D CB -0.174 40.619 40.800 -0.011 0.000 0.947 47 D HN 0.415 nan 8.370 nan 0.000 0.452 48 K N 0.650 121.048 120.400 -0.003 0.000 2.097 48 K HA -0.085 4.236 4.320 0.002 0.000 0.205 48 K C 2.007 178.608 176.600 0.001 0.000 1.050 48 K CA 1.158 57.446 56.287 0.001 0.000 0.938 48 K CB -0.001 32.503 32.500 0.006 0.000 0.718 48 K HN 0.033 nan 8.250 nan 0.000 0.442 49 A N 1.689 124.509 122.820 0.001 0.000 1.858 49 A HA -0.131 4.190 4.320 0.002 0.000 0.216 49 A C 1.997 179.562 177.584 -0.030 0.000 1.190 49 A CA 1.397 53.425 52.037 -0.014 0.000 0.617 49 A CB -0.426 18.550 19.000 -0.040 0.000 0.827 49 A HN 0.295 nan 8.150 nan 0.000 0.443 50 I N -1.175 119.377 120.570 -0.031 0.000 2.546 50 I HA 0.020 4.191 4.170 0.002 0.000 0.255 50 I C 1.964 178.073 176.117 -0.014 0.000 1.163 50 I CA 1.448 62.733 61.300 -0.025 0.000 1.457 50 I CB -1.842 36.145 38.000 -0.022 0.000 1.092 50 I HN 0.590 nan 8.210 nan 0.000 0.434 51 G N 2.210 111.004 108.800 -0.010 0.000 2.141 51 G HA2 -0.257 3.704 3.960 0.002 0.000 0.242 51 G HA3 -0.257 3.704 3.960 0.002 0.000 0.242 51 G C 0.403 175.300 174.900 -0.006 0.000 0.982 51 G CA 0.404 45.500 45.100 -0.006 0.000 0.662 51 G HN 0.613 nan 8.290 nan 0.000 0.527 52 R N -1.636 118.860 120.500 -0.007 0.000 2.795 52 R HA 0.525 4.866 4.340 0.002 0.000 0.268 52 R C -0.848 175.448 176.300 -0.007 0.000 1.041 52 R CA -0.837 55.259 56.100 -0.006 0.000 0.927 52 R CB 0.294 30.591 30.300 -0.005 0.000 1.235 52 R HN 0.030 nan 8.270 nan 0.000 0.463 53 N N 0.754 119.451 118.700 -0.007 0.000 2.549 53 N HA 0.011 4.751 4.740 0.002 0.000 0.267 53 N C 0.390 175.896 175.510 -0.007 0.000 1.182 53 N CA 0.090 53.135 53.050 -0.008 0.000 1.019 53 N CB 1.170 39.653 38.487 -0.007 0.000 1.380 53 N HN 0.702 nan 8.380 nan 0.000 0.505 54 T N -0.880 113.669 114.554 -0.009 0.000 3.067 54 T HA -0.023 4.328 4.350 0.002 0.000 0.257 54 T C 1.048 175.743 174.700 -0.008 0.000 1.105 54 T CA -0.046 62.050 62.100 -0.007 0.000 1.104 54 T CB -0.125 68.739 68.868 -0.007 0.000 0.925 54 T HN 0.462 nan 8.240 nan 0.000 0.498 55 N N 0.894 119.587 118.700 -0.012 0.000 2.708 55 N HA -0.188 4.553 4.740 0.002 0.000 0.249 55 N C 0.997 176.497 175.510 -0.017 0.000 1.097 55 N CA 1.486 54.526 53.050 -0.015 0.000 0.710 55 N CB -1.548 36.933 38.487 -0.010 0.000 1.032 55 N HN 1.140 nan 8.380 nan 0.000 0.551 56 G N -3.404 105.385 108.800 -0.019 0.000 2.195 56 G HA2 -0.220 3.741 3.960 0.002 0.000 0.246 56 G HA3 -0.220 3.741 3.960 0.002 0.000 0.246 56 G C -0.088 174.815 174.900 0.005 0.000 0.984 56 G CA 0.304 45.394 45.100 -0.018 0.000 0.633 56 G HN 0.942 nan 8.290 nan 0.000 0.525 57 V N 2.042 121.961 119.914 0.008 0.000 2.735 57 V HA 0.822 4.943 4.120 0.002 0.000 0.310 57 V C 0.487 176.590 176.094 0.014 0.000 1.061 57 V CA -0.442 61.869 62.300 0.018 0.000 0.913 57 V CB 1.915 33.748 31.823 0.015 0.000 1.005 57 V HN 0.769 nan 8.190 nan 0.000 0.428 58 I N 0.425 121.008 120.570 0.021 0.000 3.206 58 I HA 0.922 5.092 4.170 0.002 0.000 0.313 58 I C 0.041 176.167 176.117 0.015 0.000 1.103 58 I CA -0.648 60.661 61.300 0.014 0.000 0.985 58 I CB 2.567 40.575 38.000 0.013 0.000 1.240 58 I HN 0.671 nan 8.210 nan 0.000 0.464 59 T N -1.426 113.135 114.554 0.011 0.000 2.943 59 T HA 0.314 4.664 4.350 0.002 0.000 0.284 59 T C 0.803 175.511 174.700 0.013 0.000 1.015 59 T CA -0.582 61.524 62.100 0.010 0.000 1.042 59 T CB 2.023 70.894 68.868 0.006 0.000 1.055 59 T HN 0.940 nan 8.240 nan 0.000 0.500 60 K N 0.959 121.366 120.400 0.010 0.000 2.032 60 K HA -0.304 4.017 4.320 0.002 0.000 0.218 60 K C 1.377 177.988 176.600 0.018 0.000 1.054 60 K CA 2.756 59.050 56.287 0.011 0.000 0.941 60 K CB -0.724 31.779 32.500 0.003 0.000 0.720 60 K HN 0.734 nan 8.250 nan 0.000 0.449 61 D N 0.228 120.635 120.400 0.012 0.000 2.133 61 D HA -0.173 4.468 4.640 0.002 0.000 0.195 61 D C 1.848 178.161 176.300 0.022 0.000 0.997 61 D CA 1.828 55.836 54.000 0.013 0.000 0.840 61 D CB -0.041 40.763 40.800 0.006 0.000 0.947 61 D HN 0.475 nan 8.370 nan 0.000 0.452 62 E N 0.218 120.428 120.200 0.018 0.000 2.047 62 E HA -0.082 4.269 4.350 0.002 0.000 0.191 62 E C 2.155 178.773 176.600 0.029 0.000 0.987 62 E CA 0.961 57.370 56.400 0.015 0.000 0.799 62 E CB -0.136 29.566 29.700 0.005 0.000 0.752 62 E HN 0.264 nan 8.360 nan 0.000 0.449 63 A N 1.412 124.256 122.820 0.040 0.000 2.015 63 A HA -0.197 4.124 4.320 0.002 0.000 0.219 63 A C 1.810 179.464 177.584 0.116 0.000 1.163 63 A CA 1.250 53.325 52.037 0.063 0.000 0.646 63 A CB -0.281 18.749 19.000 0.050 0.000 0.806 63 A HN 0.168 nan 8.150 nan 0.000 0.448 64 E N -0.571 119.696 120.200 0.112 0.000 2.230 64 E HA -0.073 4.278 4.350 0.002 0.000 0.192 64 E C 1.956 178.669 176.600 0.187 0.000 0.987 64 E CA 0.761 57.270 56.400 0.182 0.000 0.841 64 E CB -0.050 29.713 29.700 0.105 0.000 0.783 64 E HN 0.621 nan 8.360 nan 0.000 0.481 65 K N 1.294 121.759 120.400 0.109 0.000 2.097 65 K HA -0.100 4.221 4.320 0.002 0.000 0.205 65 K C 2.045 178.707 176.600 0.104 0.000 1.050 65 K CA 0.753 57.087 56.287 0.079 0.000 0.938 65 K CB 0.072 32.595 32.500 0.037 0.000 0.718 65 K HN 0.103 nan 8.250 nan 0.000 0.442 66 L N 0.237 121.524 121.223 0.106 0.000 2.027 66 L HA -0.146 4.194 4.340 0.002 0.000 0.206 66 L C 2.453 179.502 176.870 0.298 0.000 1.074 66 L CA 0.845 55.742 54.840 0.096 0.000 0.745 66 L CB -0.541 41.482 42.059 -0.060 0.000 0.898 66 L HN 0.170 nan 8.230 nan 0.000 0.433 67 F N 1.517 121.577 119.950 0.184 0.000 2.091 67 F HA -0.283 4.245 4.527 0.001 0.000 0.299 67 F C 2.458 178.444 175.800 0.310 0.000 1.103 67 F CA 1.630 59.798 58.000 0.279 0.000 1.228 67 F CB -0.600 38.534 39.000 0.224 0.000 0.984 67 F HN 0.138 nan 8.300 nan 0.000 0.477 68 N N 0.312 119.112 118.700 0.166 0.000 2.084 68 N HA -0.194 4.547 4.740 0.002 0.000 0.190 68 N C 1.817 177.384 175.510 0.095 0.000 1.030 68 N CA 1.702 54.795 53.050 0.072 0.000 0.849 68 N CB -0.473 38.050 38.487 0.060 0.000 1.012 68 N HN 0.526 nan 8.380 nan 0.000 0.423 69 Q N 0.597 120.467 119.800 0.116 0.000 2.135 69 Q HA -0.138 4.203 4.340 0.002 0.000 0.204 69 Q C 1.154 177.225 176.000 0.118 0.000 0.981 69 Q CA 1.195 57.058 55.803 0.101 0.000 0.856 69 Q CB -0.024 28.772 28.738 0.096 0.000 0.902 69 Q HN 0.344 nan 8.270 nan 0.000 0.425 70 D N -0.084 120.433 120.400 0.194 0.000 2.123 70 D HA -0.094 4.547 4.640 0.002 0.000 0.200 70 D C 2.020 178.447 176.300 0.213 0.000 0.976 70 D CA 0.864 54.977 54.000 0.188 0.000 0.831 70 D CB -0.074 40.910 40.800 0.307 0.000 0.974 70 D HN 0.059 nan 8.370 nan 0.000 0.469 71 V N 1.375 121.419 119.914 0.217 0.000 2.358 71 V HA -0.219 3.902 4.120 0.002 0.000 0.246 71 V C 1.646 177.766 176.094 0.042 0.000 1.047 71 V CA 1.732 64.087 62.300 0.091 0.000 1.035 71 V CB -0.494 31.174 31.823 -0.258 0.000 0.658 71 V HN 0.025 nan 8.190 nan 0.000 0.452 72 D N 0.459 120.887 120.400 0.046 0.000 2.178 72 D HA -0.103 4.538 4.640 0.002 0.000 0.201 72 D C 2.131 178.439 176.300 0.013 0.000 0.980 72 D CA 1.412 55.431 54.000 0.032 0.000 0.842 72 D CB -0.226 40.599 40.800 0.043 0.000 0.948 72 D HN 0.457 nan 8.370 nan 0.000 0.472 73 A N 0.620 123.450 122.820 0.017 0.000 1.929 73 A HA 0.122 4.443 4.320 0.002 0.000 0.216 73 A C 2.234 179.805 177.584 -0.023 0.000 1.176 73 A CA 1.532 53.564 52.037 -0.009 0.000 0.628 73 A CB -0.772 18.218 19.000 -0.018 0.000 0.816 73 A HN 0.216 nan 8.150 nan 0.000 0.444 74 A N 0.267 123.088 122.820 0.001 0.000 1.851 74 A HA -0.095 4.226 4.320 0.002 0.000 0.216 74 A C 2.372 179.930 177.584 -0.044 0.000 1.195 74 A CA 2.753 54.795 52.037 0.007 0.000 0.622 74 A CB -1.462 17.602 19.000 0.108 0.000 0.831 74 A HN 1.149 nan 8.150 nan 0.000 0.444 75 V N -1.944 117.933 119.914 -0.061 0.000 2.343 75 V HA -0.238 3.883 4.120 0.002 0.000 0.247 75 V C 2.209 178.191 176.094 -0.186 0.000 1.051 75 V CA 2.199 64.401 62.300 -0.163 0.000 1.036 75 V CB -1.058 30.695 31.823 -0.118 0.000 0.654 75 V HN 0.511 nan 8.190 nan 0.000 0.451 76 R N 1.102 121.540 120.500 -0.102 0.000 2.189 76 R HA 0.080 4.421 4.340 0.002 0.000 0.218 76 R C 2.430 178.679 176.300 -0.085 0.000 1.074 76 R CA 1.073 57.121 56.100 -0.087 0.000 0.991 76 R CB -0.652 29.620 30.300 -0.047 0.000 0.883 76 R HN 0.663 nan 8.270 nan 0.000 0.457 77 G N 0.793 109.544 108.800 -0.081 0.000 2.421 77 G HA2 -0.153 3.807 3.960 0.002 0.000 0.217 77 G HA3 -0.153 3.807 3.960 0.002 0.000 0.217 77 G C 1.387 176.238 174.900 -0.083 0.000 1.143 77 G CA 0.212 45.272 45.100 -0.068 0.000 0.784 77 G HN 0.124 nan 8.290 nan 0.000 0.541 78 I N 0.424 120.916 120.570 -0.130 0.000 2.133 78 I HA -0.092 4.079 4.170 0.002 0.000 0.238 78 I C 2.652 178.677 176.117 -0.153 0.000 1.074 78 I CA 0.719 61.925 61.300 -0.158 0.000 1.342 78 I CB -0.239 37.575 38.000 -0.309 0.000 1.053 78 I HN 0.098 nan 8.210 nan 0.000 0.404 79 L N 0.175 121.278 121.223 -0.200 0.000 2.127 79 L HA -0.210 4.131 4.340 0.002 0.000 0.211 79 L C 2.337 179.169 176.870 -0.064 0.000 1.089 79 L CA 1.424 56.187 54.840 -0.128 0.000 0.757 79 L CB -0.629 41.357 42.059 -0.122 0.000 0.899 79 L HN 0.198 nan 8.230 nan 0.000 0.434 80 R N -0.253 120.210 120.500 -0.060 0.000 2.310 80 R HA 0.052 4.393 4.340 0.002 0.000 0.202 80 R C 0.544 176.826 176.300 -0.031 0.000 0.933 80 R CA -0.132 55.945 56.100 -0.038 0.000 1.054 80 R CB -0.111 30.168 30.300 -0.035 0.000 0.985 80 R HN 0.271 nan 8.270 nan 0.000 0.489 81 N N 0.431 119.110 118.700 -0.035 0.000 2.425 81 N HA 0.100 4.841 4.740 0.002 0.000 0.268 81 N C 0.524 176.027 175.510 -0.012 0.000 0.991 81 N CA 0.051 53.087 53.050 -0.024 0.000 0.931 81 N CB 1.710 40.181 38.487 -0.027 0.000 1.130 81 N HN -0.011 nan 8.380 nan 0.000 0.493 82 A N 4.849 127.664 122.820 -0.008 0.000 1.997 82 A HA -0.197 4.124 4.320 0.002 0.000 0.221 82 A C 1.928 179.516 177.584 0.007 0.000 1.172 82 A CA 1.542 53.579 52.037 -0.001 0.000 0.645 82 A CB -0.103 18.895 19.000 -0.003 0.000 0.813 82 A HN 0.809 nan 8.150 nan 0.000 0.454 83 K N -0.734 119.669 120.400 0.006 0.000 2.044 83 K HA 0.168 4.489 4.320 0.002 0.000 0.204 83 K C 1.904 178.522 176.600 0.030 0.000 1.045 83 K CA 1.026 57.321 56.287 0.014 0.000 0.951 83 K CB -0.321 32.184 32.500 0.008 0.000 0.738 83 K HN 0.433 nan 8.250 nan 0.000 0.443 84 L N 1.582 122.822 121.223 0.029 0.000 2.027 84 L HA -0.154 4.187 4.340 0.002 0.000 0.206 84 L C 2.673 179.592 176.870 0.081 0.000 1.074 84 L CA 1.243 56.115 54.840 0.053 0.000 0.745 84 L CB -0.521 41.556 42.059 0.030 0.000 0.898 84 L HN 0.189 nan 8.230 nan 0.000 0.433 85 K N 0.500 120.928 120.400 0.047 0.000 2.015 85 K HA -0.204 4.117 4.320 0.002 0.000 0.216 85 K C -0.370 176.305 176.600 0.126 0.000 1.052 85 K CA 2.204 58.534 56.287 0.072 0.000 0.937 85 K CB -1.037 31.481 32.500 0.030 0.000 0.719 85 K HN 0.194 nan 8.250 nan 0.000 0.446 86 P HA -0.156 nan 4.420 nan 0.000 0.216 86 P C 1.557 178.913 177.300 0.094 0.000 1.150 86 P CA 1.351 64.497 63.100 0.077 0.000 0.843 86 P CB -0.084 31.644 31.700 0.046 0.000 0.787 87 V N -0.809 119.167 119.914 0.104 0.000 2.307 87 V HA -0.245 3.876 4.120 0.002 0.000 0.245 87 V C 2.688 178.875 176.094 0.156 0.000 1.045 87 V CA 1.785 64.150 62.300 0.109 0.000 1.024 87 V CB -1.700 30.182 31.823 0.098 0.000 0.651 87 V HN -0.027 nan 8.190 nan 0.000 0.449 88 Y N 1.710 122.045 120.300 0.059 0.000 2.128 88 Y HA -0.286 4.265 4.550 0.002 0.000 0.284 88 Y C 2.388 178.323 175.900 0.058 0.000 1.154 88 Y CA 2.202 60.340 58.100 0.065 0.000 1.149 88 Y CB -0.353 38.137 38.460 0.051 0.000 0.976 88 Y HN 0.306 nan 8.280 nan 0.000 0.505 89 D N -0.607 119.915 120.400 0.202 0.000 2.178 89 D HA -0.173 4.468 4.640 0.002 0.000 0.201 89 D C 2.404 178.714 176.300 0.017 0.000 0.980 89 D CA 1.664 55.720 54.000 0.094 0.000 0.842 89 D CB -0.492 40.384 40.800 0.126 0.000 0.948 89 D HN 0.521 nan 8.370 nan 0.000 0.472 90 S N -0.347 115.377 115.700 0.039 0.000 2.461 90 S HA -0.013 4.458 4.470 0.002 0.000 0.228 90 S C 1.110 175.738 174.600 0.046 0.000 1.005 90 S CA -0.084 58.140 58.200 0.040 0.000 0.942 90 S CB -0.286 62.944 63.200 0.051 0.000 0.776 90 S HN 0.119 nan 8.310 nan 0.000 0.514 91 L N 3.669 124.897 121.223 0.008 0.000 2.426 91 L HA 0.231 4.572 4.340 0.002 0.000 0.271 91 L C 0.620 177.451 176.870 -0.065 0.000 1.169 91 L CA -0.645 54.201 54.840 0.009 0.000 0.836 91 L CB 0.343 42.390 42.059 -0.019 0.000 1.112 91 L HN 0.442 nan 8.230 nan 0.000 0.465 92 D N 2.150 122.528 120.400 -0.036 0.000 2.363 92 D HA 0.015 4.656 4.640 0.002 0.000 0.240 92 D C 0.873 177.091 176.300 -0.136 0.000 1.236 92 D CA 0.020 53.975 54.000 -0.076 0.000 0.927 92 D CB 1.179 41.926 40.800 -0.089 0.000 1.150 92 D HN 0.589 nan 8.370 nan 0.000 0.458 93 A N 1.116 123.869 122.820 -0.110 0.000 1.892 93 A HA -0.163 4.158 4.320 0.002 0.000 0.218 93 A C 2.377 179.883 177.584 -0.131 0.000 1.188 93 A CA 1.929 53.909 52.037 -0.095 0.000 0.631 93 A CB -0.958 18.030 19.000 -0.019 0.000 0.822 93 A HN 0.467 nan 8.150 nan 0.000 0.447 94 V N -0.258 119.520 119.914 -0.227 0.000 2.427 94 V HA -0.210 3.911 4.120 0.002 0.000 0.248 94 V C 2.525 178.322 176.094 -0.495 0.000 1.051 94 V CA 2.052 64.064 62.300 -0.480 0.000 1.048 94 V CB -0.811 30.559 31.823 -0.754 0.000 0.666 94 V HN 0.511 nan 8.190 nan 0.000 0.456 95 R N -0.272 120.011 120.500 -0.361 0.000 2.189 95 R HA -0.014 4.327 4.340 0.002 0.000 0.218 95 R C 2.465 178.694 176.300 -0.119 0.000 1.074 95 R CA 0.722 56.667 56.100 -0.257 0.000 0.991 95 R CB -0.218 30.005 30.300 -0.129 0.000 0.883 95 R HN 0.501 nan 8.270 nan 0.000 0.457 96 R N 0.302 120.712 120.500 -0.149 0.000 2.092 96 R HA -0.013 4.328 4.340 0.002 0.000 0.231 96 R C 2.293 178.595 176.300 0.004 0.000 1.119 96 R CA 1.194 57.228 56.100 -0.111 0.000 0.970 96 R CB -0.253 29.826 30.300 -0.368 0.000 0.864 96 R HN 0.153 nan 8.270 nan 0.000 0.440 97 A N 1.515 124.289 122.820 -0.077 0.000 1.902 97 A HA -0.144 4.177 4.320 0.002 0.000 0.217 97 A C 2.398 179.916 177.584 -0.110 0.000 1.181 97 A CA 1.753 53.764 52.037 -0.044 0.000 0.623 97 A CB -0.665 18.361 19.000 0.043 0.000 0.818 97 A HN 0.386 nan 8.150 nan 0.000 0.443 98 A N -0.566 122.078 122.820 -0.293 0.000 1.883 98 A HA -0.078 4.243 4.320 0.002 0.000 0.217 98 A C 2.165 179.616 177.584 -0.221 0.000 1.186 98 A CA 1.819 53.569 52.037 -0.479 0.000 0.624 98 A CB -0.686 17.546 19.000 -1.280 0.000 0.822 98 A HN 0.659 nan 8.150 nan 0.000 0.444 99 L N 0.028 121.269 121.223 0.029 0.000 2.017 99 L HA -0.122 4.219 4.340 0.002 0.000 0.208 99 L C 2.292 179.260 176.870 0.163 0.000 1.073 99 L CA 1.762 56.769 54.840 0.277 0.000 0.745 99 L CB -0.398 41.880 42.059 0.365 0.000 0.894 99 L HN 0.458 nan 8.230 nan 0.000 0.432 100 I N -0.274 120.380 120.570 0.140 0.000 2.208 100 I HA -0.335 3.836 4.170 0.002 0.000 0.245 100 I C 2.361 178.541 176.117 0.106 0.000 1.097 100 I CA 1.490 62.855 61.300 0.109 0.000 1.363 100 I CB -0.649 37.396 38.000 0.075 0.000 1.051 100 I HN 0.467 nan 8.210 nan 0.000 0.413 101 N N 1.372 120.110 118.700 0.063 0.000 2.104 101 N HA -0.191 4.550 4.740 0.002 0.000 0.190 101 N C 1.936 177.537 175.510 0.151 0.000 1.024 101 N CA 1.720 54.821 53.050 0.086 0.000 0.853 101 N CB -0.085 38.435 38.487 0.054 0.000 1.008 101 N HN 0.302 nan 8.380 nan 0.000 0.424 102 M N -0.153 119.499 119.600 0.087 0.000 2.117 102 M HA -0.116 4.365 4.480 0.002 0.000 0.262 102 M C 2.191 178.515 176.300 0.040 0.000 1.065 102 M CA 1.049 56.340 55.300 -0.015 0.000 1.114 102 M CB -0.177 32.341 32.600 -0.136 0.000 1.361 102 M HN -0.061 nan 8.290 nan 0.000 0.408 103 V N -0.189 119.775 119.914 0.083 0.000 2.515 103 V HA -0.249 3.872 4.120 0.002 0.000 0.250 103 V C 2.098 178.264 176.094 0.119 0.000 1.058 103 V CA 1.629 63.973 62.300 0.075 0.000 1.064 103 V CB -0.770 31.088 31.823 0.059 0.000 0.675 103 V HN 0.364 nan 8.190 nan 0.000 0.461 104 F N 0.778 120.745 119.950 0.028 0.000 2.186 104 F HA -0.192 4.336 4.527 0.002 0.000 0.299 104 F C 2.476 178.319 175.800 0.071 0.000 1.090 104 F CA 2.267 60.297 58.000 0.050 0.000 1.307 104 F CB -0.125 38.919 39.000 0.073 0.000 1.019 104 F HN 0.185 nan 8.300 nan 0.000 0.489 105 Q N 0.419 120.433 119.800 0.357 0.000 1.984 105 Q HA -0.171 4.170 4.340 0.002 0.000 0.196 105 Q C 2.061 178.145 176.000 0.140 0.000 0.975 105 Q CA 2.002 57.974 55.803 0.282 0.000 0.827 105 Q CB -0.217 28.717 28.738 0.327 0.000 0.894 105 Q HN 0.579 nan 8.270 nan 0.000 0.438 106 M N -1.681 117.974 119.600 0.092 0.000 2.428 106 M HA 0.424 4.905 4.480 0.002 0.000 0.239 106 M C 0.397 176.698 176.300 0.001 0.000 1.121 106 M CA 0.556 55.886 55.300 0.050 0.000 1.019 106 M CB 1.110 33.732 32.600 0.037 0.000 1.485 106 M HN 0.192 nan 8.290 nan 0.000 0.484 107 G N 1.596 110.389 108.800 -0.012 0.000 2.692 107 G HA2 -0.171 3.790 3.960 0.002 0.000 0.686 107 G HA3 -0.171 3.790 3.960 0.002 0.000 0.686 107 G C -0.248 174.632 174.900 -0.033 0.000 1.243 107 G CA -0.180 44.899 45.100 -0.036 0.000 0.782 107 G HN 0.587 nan 8.290 nan 0.000 0.625 108 E N -0.046 120.131 120.200 -0.038 0.000 2.049 108 E HA -0.229 4.122 4.350 0.002 0.000 0.198 108 E C 2.819 179.393 176.600 -0.043 0.000 1.007 108 E CA 2.434 58.814 56.400 -0.034 0.000 0.809 108 E CB -0.329 29.348 29.700 -0.039 0.000 0.749 108 E HN 0.963 nan 8.360 nan 0.000 0.450 109 T N -0.993 113.529 114.554 -0.053 0.000 2.746 109 T HA -0.101 4.250 4.350 0.002 0.000 0.267 109 T C 2.164 176.802 174.700 -0.103 0.000 1.039 109 T CA 1.157 63.217 62.100 -0.067 0.000 1.142 109 T CB -0.961 67.870 68.868 -0.061 0.000 0.866 109 T HN 0.260 nan 8.240 nan 0.000 0.444 110 G N 1.173 109.912 108.800 -0.101 0.000 2.469 110 G HA2 -0.168 3.793 3.960 0.002 0.000 0.219 110 G HA3 -0.168 3.793 3.960 0.002 0.000 0.219 110 G C 1.654 176.408 174.900 -0.243 0.000 1.150 110 G CA 1.193 46.199 45.100 -0.156 0.000 0.763 110 G HN 0.525 nan 8.290 nan 0.000 0.561 111 V N 1.288 121.138 119.914 -0.105 0.000 2.453 111 V HA 0.005 4.126 4.120 0.002 0.000 0.247 111 V C 3.217 179.313 176.094 0.002 0.000 1.048 111 V CA 1.649 63.956 62.300 0.012 0.000 1.049 111 V CB -0.706 31.151 31.823 0.056 0.000 0.672 111 V HN 0.453 nan 8.190 nan 0.000 0.457 112 A N 0.798 123.588 122.820 -0.050 0.000 2.121 112 A HA 0.001 4.321 4.320 0.002 0.000 0.218 112 A C 2.248 179.787 177.584 -0.075 0.000 1.154 112 A CA 1.451 53.467 52.037 -0.034 0.000 0.679 112 A CB -0.826 18.152 19.000 -0.036 0.000 0.795 112 A HN 0.542 nan 8.150 nan 0.000 0.458 113 G N -1.586 107.093 108.800 -0.201 0.000 2.650 113 G HA2 0.099 4.060 3.960 0.002 0.000 0.214 113 G HA3 0.099 4.060 3.960 0.002 0.000 0.214 113 G C 0.281 175.053 174.900 -0.212 0.000 1.136 113 G CA -0.030 44.925 45.100 -0.242 0.000 0.789 113 G HN 0.366 nan 8.290 nan 0.000 0.536 114 F N 2.456 122.394 119.950 -0.020 0.000 2.659 114 F HA 0.246 4.774 4.527 0.002 0.000 0.360 114 F C 1.918 177.703 175.800 -0.025 0.000 1.218 114 F CA -0.597 57.392 58.000 -0.019 0.000 1.317 114 F CB -0.586 38.394 39.000 -0.034 0.000 1.697 114 F HN -0.094 nan 8.300 nan 0.000 0.637 115 T N -0.338 114.286 114.554 0.118 0.000 2.570 115 T HA -0.274 4.077 4.350 0.002 0.000 0.266 115 T C 2.060 176.792 174.700 0.053 0.000 1.071 115 T CA 1.912 64.049 62.100 0.063 0.000 1.172 115 T CB -0.092 68.796 68.868 0.034 0.000 0.864 115 T HN 0.356 nan 8.240 nan 0.000 0.421 116 N N 0.951 119.684 118.700 0.056 0.000 2.084 116 N HA -0.041 4.700 4.740 0.002 0.000 0.190 116 N C 2.274 177.785 175.510 0.002 0.000 1.030 116 N CA 1.197 54.261 53.050 0.024 0.000 0.849 116 N CB -0.679 37.822 38.487 0.024 0.000 1.012 116 N HN 0.272 nan 8.380 nan 0.000 0.423 117 S N 1.336 117.042 115.700 0.010 0.000 2.370 117 S HA -0.037 4.434 4.470 0.002 0.000 0.226 117 S C 2.148 176.696 174.600 -0.087 0.000 1.033 117 S CA 0.729 58.887 58.200 -0.070 0.000 1.011 117 S CB -0.276 62.835 63.200 -0.148 0.000 0.852 117 S HN 0.252 nan 8.310 nan 0.000 0.457 118 L N 0.748 121.958 121.223 -0.022 0.000 2.017 118 L HA -0.097 4.244 4.340 0.002 0.000 0.208 118 L C 2.754 179.606 176.870 -0.030 0.000 1.073 118 L CA 1.370 56.196 54.840 -0.023 0.000 0.745 118 L CB -0.445 41.631 42.059 0.028 0.000 0.894 118 L HN 0.248 nan 8.230 nan 0.000 0.432 119 R N 0.302 120.788 120.500 -0.023 0.000 2.091 119 R HA -0.181 4.159 4.340 0.002 0.000 0.238 119 R C 2.357 178.618 176.300 -0.066 0.000 1.136 119 R CA 1.584 57.663 56.100 -0.035 0.000 0.959 119 R CB -0.157 30.126 30.300 -0.027 0.000 0.856 119 R HN 0.284 nan 8.270 nan 0.000 0.437 120 M N 0.360 119.914 119.600 -0.076 0.000 2.202 120 M HA -0.183 4.297 4.480 0.002 0.000 0.262 120 M C 2.113 178.323 176.300 -0.150 0.000 1.063 120 M CA 1.532 56.766 55.300 -0.110 0.000 1.097 120 M CB -0.202 32.345 32.600 -0.088 0.000 1.382 120 M HN 0.204 nan 8.290 nan 0.000 0.413 121 L N -0.502 120.664 121.223 -0.096 0.000 2.109 121 L HA -0.159 4.182 4.340 0.002 0.000 0.207 121 L C 2.627 179.467 176.870 -0.050 0.000 1.086 121 L CA 1.101 55.934 54.840 -0.011 0.000 0.760 121 L CB -0.677 41.385 42.059 0.005 0.000 0.910 121 L HN 0.381 nan 8.230 nan 0.000 0.437 122 Q N 0.322 120.090 119.800 -0.053 0.000 2.167 122 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 122 Q C 1.641 177.572 176.000 -0.116 0.000 0.970 122 Q CA 1.257 57.034 55.803 -0.043 0.000 0.855 122 Q CB 0.182 28.905 28.738 -0.024 0.000 0.911 122 Q HN 0.536 nan 8.270 nan 0.000 0.438 123 Q N -0.082 119.612 119.800 -0.177 0.000 2.247 123 Q HA 0.073 4.414 4.340 0.002 0.000 0.205 123 Q C -0.670 175.086 176.000 -0.406 0.000 0.896 123 Q CA -0.055 55.615 55.803 -0.222 0.000 0.950 123 Q CB 0.482 29.119 28.738 -0.168 0.000 1.054 123 Q HN 0.207 nan 8.270 nan 0.000 0.482 124 K N 0.296 120.300 120.400 -0.660 0.000 3.012 124 K HA -0.224 4.097 4.320 0.002 0.000 0.259 124 K C -0.237 175.532 176.600 -1.385 0.000 0.989 124 K CA 0.526 55.917 56.287 -1.494 0.000 0.728 124 K CB -1.022 30.891 32.500 -0.977 0.000 1.260 124 K HN 0.123 nan 8.250 nan 0.000 0.480 125 R N 0.334 120.376 120.500 -0.765 0.000 4.306 125 R HA 0.120 4.461 4.340 0.002 0.000 0.266 125 R C 0.645 176.833 176.300 -0.185 0.000 1.624 125 R CA -0.193 55.660 56.100 -0.410 0.000 1.487 125 R CB -0.348 29.816 30.300 -0.227 0.000 1.441 125 R HN 0.309 nan 8.270 nan 0.000 0.750 126 W N 0.042 121.327 121.300 -0.025 0.000 2.283 126 W HA -0.338 4.323 4.660 0.001 0.000 0.335 126 W C 1.369 177.883 176.519 -0.010 0.000 1.313 126 W CA 0.967 58.305 57.345 -0.012 0.000 1.263 126 W CB -0.251 29.216 29.460 0.011 0.000 1.141 126 W HN 0.333 nan 8.180 nan 0.000 0.468 127 D N -0.076 120.465 120.400 0.235 0.000 2.133 127 D HA -0.189 4.452 4.640 0.002 0.000 0.195 127 D C 1.783 178.123 176.300 0.067 0.000 0.997 127 D CA 1.951 56.026 54.000 0.125 0.000 0.840 127 D CB -0.358 40.493 40.800 0.085 0.000 0.947 127 D HN 0.267 nan 8.370 nan 0.000 0.452 128 E N -0.053 120.167 120.200 0.033 0.000 2.150 128 E HA -0.022 4.328 4.350 0.002 0.000 0.193 128 E C 1.974 178.570 176.600 -0.007 0.000 0.985 128 E CA 0.934 57.333 56.400 -0.001 0.000 0.814 128 E CB -0.061 29.623 29.700 -0.026 0.000 0.752 128 E HN 0.259 nan 8.360 nan 0.000 0.466 129 A N 1.165 123.988 122.820 0.005 0.000 1.930 129 A HA -0.008 4.313 4.320 0.002 0.000 0.217 129 A C 2.339 179.908 177.584 -0.025 0.000 1.175 129 A CA 1.481 53.496 52.037 -0.035 0.000 0.627 129 A CB -0.559 18.418 19.000 -0.039 0.000 0.815 129 A HN 0.289 nan 8.150 nan 0.000 0.443 130 A N -0.542 122.305 122.820 0.046 0.000 1.929 130 A HA 0.084 4.405 4.320 0.002 0.000 0.216 130 A C 2.161 179.755 177.584 0.018 0.000 1.176 130 A CA 1.542 53.624 52.037 0.074 0.000 0.628 130 A CB -0.755 18.314 19.000 0.116 0.000 0.816 130 A HN 0.353 nan 8.150 nan 0.000 0.444 131 V N 0.754 120.667 119.914 -0.002 0.000 2.407 131 V HA -0.289 3.832 4.120 0.002 0.000 0.248 131 V C 2.163 178.225 176.094 -0.054 0.000 1.055 131 V CA 2.218 64.497 62.300 -0.035 0.000 1.049 131 V CB -1.162 30.646 31.823 -0.024 0.000 0.662 131 V HN 0.629 nan 8.190 nan 0.000 0.455 132 N N -0.007 118.668 118.700 -0.041 0.000 2.120 132 N HA -0.103 4.638 4.740 0.002 0.000 0.188 132 N C 1.833 177.306 175.510 -0.062 0.000 1.024 132 N CA 1.130 54.155 53.050 -0.043 0.000 0.852 132 N CB -0.159 38.304 38.487 -0.040 0.000 1.003 132 N HN 0.366 nan 8.380 nan 0.000 0.424 133 L N 0.528 121.704 121.223 -0.077 0.000 2.141 133 L HA -0.047 4.294 4.340 0.002 0.000 0.209 133 L C 2.333 179.205 176.870 0.004 0.000 1.094 133 L CA 0.501 55.306 54.840 -0.058 0.000 0.763 133 L CB -0.376 41.718 42.059 0.058 0.000 0.908 133 L HN 0.190 nan 8.230 nan 0.000 0.437 134 A N -0.477 122.268 122.820 -0.126 0.000 2.172 134 A HA -0.171 4.150 4.320 0.002 0.000 0.216 134 A C 1.677 178.971 177.584 -0.483 0.000 1.154 134 A CA 0.931 52.670 52.037 -0.496 0.000 0.701 134 A CB -0.328 18.385 19.000 -0.478 0.000 0.789 134 A HN 0.256 nan 8.150 nan 0.000 0.465 135 K N 1.037 121.331 120.400 -0.177 0.000 2.805 135 K HA 0.280 4.601 4.320 0.002 0.000 0.227 135 K C -0.636 175.996 176.600 0.054 0.000 1.207 135 K CA 0.236 56.476 56.287 -0.078 0.000 1.153 135 K CB -0.066 32.407 32.500 -0.046 0.000 1.688 135 K HN 0.481 nan 8.250 nan 0.000 0.467 136 S N -0.774 114.998 115.700 0.122 0.000 2.671 136 S HA 0.319 4.790 4.470 0.002 0.000 0.277 136 S C 0.491 175.267 174.600 0.293 0.000 1.165 136 S CA -1.048 57.322 58.200 0.283 0.000 0.822 136 S CB 1.631 65.106 63.200 0.458 0.000 1.150 136 S HN 0.433 nan 8.310 nan 0.000 0.479 137 R N -0.685 120.007 120.500 0.320 0.000 2.119 137 R HA -0.000 4.341 4.340 0.002 0.000 0.222 137 R C 1.879 178.371 176.300 0.320 0.000 1.088 137 R CA 1.243 57.498 56.100 0.258 0.000 0.984 137 R CB -0.408 30.017 30.300 0.208 0.000 0.884 137 R HN 0.782 nan 8.270 nan 0.000 0.447 138 W N 0.696 122.146 121.300 0.250 0.000 2.318 138 W HA -0.305 4.356 4.660 0.001 0.000 0.313 138 W C 1.694 178.333 176.519 0.200 0.000 1.221 138 W CA 1.781 59.269 57.345 0.238 0.000 1.266 138 W CB -0.845 28.812 29.460 0.328 0.000 1.150 138 W HN 0.182 nan 8.180 nan 0.000 0.496 139 Y N 1.454 121.661 120.300 -0.154 0.000 2.220 139 Y HA -0.126 4.425 4.550 0.001 0.000 0.291 139 Y C 2.063 177.832 175.900 -0.217 0.000 1.129 139 Y CA 2.625 60.477 58.100 -0.414 0.000 1.161 139 Y CB -1.004 37.303 38.460 -0.255 0.000 0.997 139 Y HN 0.047 nan 8.280 nan 0.000 0.522 140 N N -0.611 118.187 118.700 0.163 0.000 2.459 140 N HA -0.148 4.593 4.740 0.002 0.000 0.181 140 N C 1.512 177.006 175.510 -0.026 0.000 1.046 140 N CA 0.697 53.799 53.050 0.087 0.000 0.904 140 N CB 0.047 38.617 38.487 0.139 0.000 0.964 140 N HN 0.397 nan 8.380 nan 0.000 0.444 141 Q N -0.248 119.533 119.800 -0.032 0.000 2.134 141 Q HA 0.037 4.378 4.340 0.002 0.000 0.195 141 Q C 0.678 176.619 176.000 -0.099 0.000 0.958 141 Q CA 1.051 56.838 55.803 -0.026 0.000 0.840 141 Q CB 0.092 28.861 28.738 0.052 0.000 0.918 141 Q HN 0.355 nan 8.270 nan 0.000 0.467 142 T N -2.012 112.422 114.554 -0.199 0.000 3.241 142 T HA 0.394 4.745 4.350 0.002 0.000 0.387 142 T C -2.521 171.906 174.700 -0.454 0.000 1.451 142 T CA -1.723 60.236 62.100 -0.237 0.000 1.363 142 T CB 1.566 70.365 68.868 -0.115 0.000 1.074 142 T HN -0.178 nan 8.240 nan 0.000 0.598 143 P HA -0.075 nan 4.420 nan 0.000 0.215 143 P C 1.413 178.404 177.300 -0.515 0.000 1.157 143 P CA 1.110 63.761 63.100 -0.748 0.000 0.863 143 P CB 0.044 31.405 31.700 -0.564 0.000 0.787 144 N N -0.642 117.871 118.700 -0.312 0.000 2.036 144 N HA -0.229 4.512 4.740 0.002 0.000 0.195 144 N C 2.008 177.395 175.510 -0.206 0.000 1.037 144 N CA 1.071 53.991 53.050 -0.216 0.000 0.855 144 N CB -0.357 38.042 38.487 -0.147 0.000 1.033 144 N HN 0.067 nan 8.380 nan 0.000 0.423 145 R N 0.967 121.361 120.500 -0.176 0.000 2.090 145 R HA 0.029 4.369 4.340 0.002 0.000 0.228 145 R C 2.172 178.411 176.300 -0.103 0.000 1.110 145 R CA 1.072 57.123 56.100 -0.083 0.000 0.973 145 R CB -0.142 30.178 30.300 0.032 0.000 0.869 145 R HN 0.179 nan 8.270 nan 0.000 0.440 146 A N 1.529 124.127 122.820 -0.369 0.000 1.902 146 A HA -0.195 4.126 4.320 0.002 0.000 0.217 146 A C 2.103 179.553 177.584 -0.222 0.000 1.181 146 A CA 1.610 53.253 52.037 -0.657 0.000 0.623 146 A CB -0.476 17.750 19.000 -1.290 0.000 0.818 146 A HN 0.382 nan 8.150 nan 0.000 0.443 147 K N -0.556 119.719 120.400 -0.208 0.000 2.063 147 K HA -0.159 4.162 4.320 0.002 0.000 0.208 147 K C 2.370 178.950 176.600 -0.033 0.000 1.048 147 K CA 1.454 57.716 56.287 -0.042 0.000 0.928 147 K CB -0.164 32.281 32.500 -0.091 0.000 0.713 147 K HN 0.436 nan 8.250 nan 0.000 0.442 148 R N -0.012 120.428 120.500 -0.100 0.000 2.073 148 R HA -0.101 4.240 4.340 0.002 0.000 0.234 148 R C 2.313 178.639 176.300 0.043 0.000 1.134 148 R CA 1.495 57.507 56.100 -0.147 0.000 0.952 148 R CB -0.459 29.590 30.300 -0.418 0.000 0.850 148 R HN 0.066 nan 8.270 nan 0.000 0.433 149 V N 1.586 121.586 119.914 0.143 0.000 2.332 149 V HA -0.255 3.866 4.120 0.002 0.000 0.248 149 V C 2.302 178.466 176.094 0.116 0.000 1.055 149 V CA 1.759 64.162 62.300 0.171 0.000 1.038 149 V CB -0.398 31.663 31.823 0.397 0.000 0.651 149 V HN 0.278 nan 8.190 nan 0.000 0.450 150 I N -0.217 120.506 120.570 0.255 0.000 2.179 150 I HA -0.244 3.927 4.170 0.002 0.000 0.242 150 I C 2.554 178.779 176.117 0.181 0.000 1.088 150 I CA 1.904 63.391 61.300 0.312 0.000 1.357 150 I CB -0.691 37.465 38.000 0.260 0.000 1.051 150 I HN 0.288 nan 8.210 nan 0.000 0.409 151 T N 0.108 114.717 114.554 0.091 0.000 2.759 151 T HA -0.184 4.167 4.350 0.002 0.000 0.269 151 T C 1.855 176.550 174.700 -0.008 0.000 1.042 151 T CA 2.025 64.150 62.100 0.041 0.000 1.140 151 T CB -0.360 68.516 68.868 0.014 0.000 0.864 151 T HN 0.406 nan 8.240 nan 0.000 0.455 152 T N 1.477 116.003 114.554 -0.047 0.000 2.788 152 T HA -0.024 4.327 4.350 0.002 0.000 0.268 152 T C 1.525 176.067 174.700 -0.263 0.000 1.044 152 T CA 0.934 62.911 62.100 -0.205 0.000 1.139 152 T CB -0.406 68.290 68.868 -0.287 0.000 0.867 152 T HN 0.278 nan 8.240 nan 0.000 0.454 153 F N 1.299 121.171 119.950 -0.129 0.000 2.163 153 F HA 0.132 4.659 4.527 0.001 0.000 0.297 153 F C 2.531 178.191 175.800 -0.233 0.000 1.094 153 F CA 0.488 58.382 58.000 -0.176 0.000 1.290 153 F CB -0.490 38.501 39.000 -0.015 0.000 1.017 153 F HN -0.010 nan 8.300 nan 0.000 0.483 154 R N 0.148 120.709 120.500 0.102 0.000 2.070 154 R HA -0.161 4.180 4.340 0.002 0.000 0.233 154 R C 2.198 178.448 176.300 -0.082 0.000 1.137 154 R CA 2.354 58.493 56.100 0.065 0.000 0.945 154 R CB -0.560 29.793 30.300 0.088 0.000 0.845 154 R HN 0.388 nan 8.270 nan 0.000 0.430 155 T N -4.054 110.424 114.554 -0.126 0.000 3.031 155 T HA 0.198 4.549 4.350 0.002 0.000 0.254 155 T C 1.413 175.950 174.700 -0.273 0.000 1.060 155 T CA 0.613 62.621 62.100 -0.154 0.000 1.135 155 T CB 0.348 69.162 68.868 -0.089 0.000 0.896 155 T HN 0.485 nan 8.240 nan 0.000 0.472 156 G N 1.640 110.216 108.800 -0.372 0.000 2.148 156 G HA2 -0.217 3.744 3.960 0.002 0.000 0.254 156 G HA3 -0.217 3.744 3.960 0.002 0.000 0.254 156 G C 0.257 174.925 174.900 -0.388 0.000 0.981 156 G CA 0.715 45.546 45.100 -0.449 0.000 0.670 156 G HN 1.205 nan 8.290 nan 0.000 0.528 157 T N -4.446 109.917 114.554 -0.318 0.000 2.927 157 T HA 0.596 4.947 4.350 0.002 0.000 0.286 157 T C 0.569 175.097 174.700 -0.286 0.000 1.040 157 T CA -0.335 61.614 62.100 -0.252 0.000 1.010 157 T CB 1.457 70.280 68.868 -0.076 0.000 1.177 157 T HN 0.253 nan 8.240 nan 0.000 0.546 158 W N -0.171 121.122 121.300 -0.011 0.000 3.278 158 W HA 0.242 4.903 4.660 0.001 0.000 0.308 158 W C 1.119 177.704 176.519 0.110 0.000 1.253 158 W CA -0.430 56.933 57.345 0.029 0.000 1.759 158 W CB -0.104 29.346 29.460 -0.017 0.000 1.093 158 W HN 0.760 nan 8.180 nan 0.000 0.648 159 D N 1.116 121.651 120.400 0.225 0.000 2.170 159 D HA -0.280 4.361 4.640 0.002 0.000 0.193 159 D C 2.237 178.622 176.300 0.142 0.000 1.004 159 D CA 2.121 56.212 54.000 0.152 0.000 0.860 159 D CB -0.540 40.303 40.800 0.072 0.000 0.931 159 D HN 0.127 nan 8.370 nan 0.000 0.448 160 A N -0.925 121.983 122.820 0.146 0.000 2.178 160 A HA -0.145 4.176 4.320 0.002 0.000 0.218 160 A C 1.078 178.567 177.584 -0.158 0.000 1.157 160 A CA 0.876 52.907 52.037 -0.010 0.000 0.689 160 A CB -0.595 18.363 19.000 -0.070 0.000 0.787 160 A HN 0.394 nan 8.150 nan 0.000 0.465 161 Y N -1.170 119.183 120.300 0.088 0.000 2.531 161 Y HA 0.192 4.743 4.550 0.001 0.000 0.249 161 Y C 1.906 177.830 175.900 0.041 0.000 1.168 161 Y CA -0.324 57.818 58.100 0.070 0.000 1.226 161 Y CB 0.365 38.888 38.460 0.105 0.000 1.177 161 Y HN 0.158 nan 8.280 nan 0.000 0.527 162 K N 0.523 121.008 120.400 0.143 0.000 2.002 162 K HA -0.142 4.179 4.320 0.002 0.000 0.209 162 K C 1.037 177.664 176.600 0.046 0.000 1.048 162 K CA 1.395 57.734 56.287 0.087 0.000 0.930 162 K CB -0.111 32.428 32.500 0.066 0.000 0.714 162 K HN 0.272 nan 8.250 nan 0.000 0.438 163 N N 0.549 119.260 118.700 0.019 0.000 2.571 163 N HA -0.028 4.713 4.740 0.002 0.000 0.189 163 N C 0.407 175.914 175.510 -0.005 0.000 1.154 163 N CA 0.566 53.616 53.050 -0.000 0.000 0.907 163 N CB 0.420 38.898 38.487 -0.016 0.000 0.977 163 N HN 0.029 nan 8.380 nan 0.000 0.449 164 S N -1.300 114.406 115.700 0.010 0.000 2.578 164 S HA 0.376 4.847 4.470 0.002 0.000 0.231 164 S C 1.411 176.029 174.600 0.030 0.000 0.994 164 S CA 0.169 58.376 58.200 0.011 0.000 0.956 164 S CB 1.157 64.362 63.200 0.008 0.000 0.870 164 S HN 0.499 nan 8.310 nan 0.000 0.494 165 G N 0.886 109.704 108.800 0.029 0.000 2.380 165 G HA2 0.210 4.171 3.960 0.002 0.000 0.197 165 G HA3 0.210 4.171 3.960 0.002 0.000 0.197 165 G C 0.452 175.361 174.900 0.016 0.000 1.001 165 G CA -0.275 44.835 45.100 0.016 0.000 0.668 165 G HN 1.431 nan 8.290 nan 0.000 0.483 166 G N -0.596 108.234 108.800 0.050 0.000 2.785 166 G HA2 0.528 4.489 3.960 0.002 0.000 0.686 166 G HA3 0.528 4.489 3.960 0.002 0.000 0.686 166 G C -0.241 174.624 174.900 -0.057 0.000 1.155 166 G CA 0.872 45.988 45.100 0.027 0.000 0.760 166 G HN 2.335 nan 8.290 nan 0.000 0.624 167 A N 1.286 124.011 122.820 -0.159 0.000 2.515 167 A HA 0.940 5.261 4.320 0.002 0.000 0.298 167 A C 0.228 177.233 177.584 -0.966 0.000 1.059 167 A CA 0.284 52.032 52.037 -0.482 0.000 0.698 167 A CB 1.987 20.639 19.000 -0.579 0.000 1.289 167 A HN 2.097 nan 8.150 nan 0.000 0.404 168 M N 1.025 119.951 119.600 -1.123 0.000 2.241 168 M HA 0.360 4.841 4.480 0.002 0.000 0.374 168 M C -0.895 174.780 176.300 -1.043 0.000 0.922 168 M CA 0.237 54.765 55.300 -1.286 0.000 1.031 168 M CB 0.253 32.544 32.600 -0.514 0.000 1.864 168 M HN 0.654 nan 8.290 nan 0.000 0.636 169 N N -0.708 117.408 118.700 -0.974 0.000 2.571 169 N HA 0.464 5.205 4.740 0.002 0.000 0.273 169 N C 0.281 175.599 175.510 -0.319 0.000 1.340 169 N CA -0.327 52.497 53.050 -0.377 0.000 0.789 169 N CB 1.477 39.947 38.487 -0.029 0.000 1.514 169 N HN 0.057 nan 8.380 nan 0.000 0.499 170 I N 0.314 120.809 120.570 -0.125 0.000 2.546 170 I HA -0.116 4.055 4.170 0.002 0.000 0.255 170 I C 1.403 177.353 176.117 -0.278 0.000 1.163 170 I CA 1.049 62.230 61.300 -0.199 0.000 1.457 170 I CB -0.121 37.661 38.000 -0.363 0.000 1.092 170 I HN 0.389 nan 8.210 nan 0.000 0.434 171 F N 1.286 121.224 119.950 -0.020 0.000 2.113 171 F HA -0.131 4.397 4.527 0.001 0.000 0.297 171 F C 2.508 178.386 175.800 0.131 0.000 1.103 171 F CA 1.285 59.383 58.000 0.163 0.000 1.248 171 F CB -0.567 38.502 39.000 0.115 0.000 0.999 171 F HN 0.027 nan 8.300 nan 0.000 0.475 172 E N -0.241 120.015 120.200 0.093 0.000 2.208 172 E HA -0.186 4.165 4.350 0.002 0.000 0.193 172 E C 2.156 178.683 176.600 -0.122 0.000 0.988 172 E CA 0.876 57.247 56.400 -0.048 0.000 0.828 172 E CB -0.242 29.358 29.700 -0.166 0.000 0.763 172 E HN 0.444 nan 8.360 nan 0.000 0.478 173 M N 0.791 120.261 119.600 -0.217 0.000 2.077 173 M HA -0.140 4.341 4.480 0.002 0.000 0.261 173 M C 2.096 178.352 176.300 -0.072 0.000 1.070 173 M CA 1.445 56.565 55.300 -0.300 0.000 1.125 173 M CB 0.071 32.487 32.600 -0.306 0.000 1.339 173 M HN 0.115 nan 8.290 nan 0.000 0.409 174 L N -0.154 121.042 121.223 -0.045 0.000 2.141 174 L HA -0.183 4.158 4.340 0.002 0.000 0.209 174 L C 2.603 179.428 176.870 -0.075 0.000 1.094 174 L CA 0.881 55.686 54.840 -0.058 0.000 0.763 174 L CB -0.588 41.383 42.059 -0.145 0.000 0.908 174 L HN 0.346 nan 8.230 nan 0.000 0.437 175 R N 0.831 121.276 120.500 -0.092 0.000 2.120 175 R HA -0.136 4.204 4.340 0.002 0.000 0.234 175 R C 1.926 178.190 176.300 -0.060 0.000 1.123 175 R CA 1.605 57.607 56.100 -0.163 0.000 0.975 175 R CB -0.415 29.799 30.300 -0.143 0.000 0.866 175 R HN 0.321 nan 8.270 nan 0.000 0.446 176 I N -0.064 120.517 120.570 0.019 0.000 2.333 176 I HA -0.151 4.020 4.170 0.002 0.000 0.246 176 I C 1.032 177.207 176.117 0.097 0.000 1.106 176 I CA 1.167 62.518 61.300 0.085 0.000 1.411 176 I CB -0.204 37.934 38.000 0.230 0.000 1.082 176 I HN 0.117 nan 8.210 nan 0.000 0.420 177 D N 0.401 120.884 120.400 0.137 0.000 2.323 177 D HA 0.011 4.652 4.640 0.002 0.000 0.209 177 D C 0.957 177.316 176.300 0.099 0.000 0.973 177 D CA 0.719 54.798 54.000 0.132 0.000 0.874 177 D CB 0.185 41.102 40.800 0.196 0.000 0.930 177 D HN 0.311 nan 8.370 nan 0.000 0.521 178 E N 0.000 120.238 120.200 0.064 0.000 2.725 178 E HA 0.000 4.351 4.350 0.002 0.000 0.291 178 E CA 0.000 56.457 56.400 0.094 0.000 0.976 178 E CB 0.000 29.761 29.700 0.101 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440