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 1ckd_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RAVNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.591 176.600 -0.015 0.000 0.988 1 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 1 K CB 0.000 32.383 32.500 -0.195 0.000 1.064 2 V N 5.161 125.055 119.914 -0.033 0.000 2.311 2 V HA 0.407 4.529 4.120 0.004 0.000 0.275 2 V C -0.305 175.814 176.094 0.042 0.000 1.022 2 V CA -0.588 61.749 62.300 0.063 0.000 0.830 2 V CB 0.210 32.062 31.823 0.049 0.000 1.012 2 V HN 0.567 nan 8.190 nan 0.000 0.452 3 F N 2.573 122.527 119.950 0.007 0.000 2.496 3 F HA 0.246 4.775 4.527 0.003 0.000 0.344 3 F C 1.230 176.996 175.800 -0.057 0.000 1.155 3 F CA 0.096 58.063 58.000 -0.054 0.000 1.302 3 F CB 0.586 39.504 39.000 -0.137 0.000 1.159 3 F HN 0.459 nan 8.300 nan 0.000 0.595 4 E N 1.888 122.150 120.200 0.103 0.000 2.283 4 E HA 0.183 4.536 4.350 0.004 0.000 0.271 4 E C 0.930 177.483 176.600 -0.078 0.000 1.031 4 E CA -0.654 55.767 56.400 0.035 0.000 0.868 4 E CB 1.334 31.044 29.700 0.015 0.000 1.094 4 E HN 0.561 nan 8.360 nan 0.000 0.401 5 R N 1.514 121.942 120.500 -0.120 0.000 2.122 5 R HA -0.239 4.104 4.340 0.004 0.000 0.236 5 R C 1.859 178.055 176.300 -0.174 0.000 1.129 5 R CA 2.483 58.430 56.100 -0.255 0.000 0.925 5 R CB -0.500 29.787 30.300 -0.022 0.000 0.850 5 R HN 0.674 nan 8.270 nan 0.000 0.431 6 c N 0.500 119.063 118.600 -0.062 0.000 2.422 6 c HA -0.045 4.527 4.570 0.004 0.000 0.279 6 c C 2.566 176.642 174.090 -0.024 0.000 1.305 6 c CA 0.789 57.098 56.329 -0.034 0.000 1.757 6 c CB -0.927 41.579 42.510 -0.008 0.000 1.962 6 c HN 0.666 nan 8.230 nan 0.000 0.499 7 E N 0.721 120.922 120.200 0.002 0.000 2.058 7 E HA -0.258 4.094 4.350 0.004 0.000 0.194 7 E C 2.059 178.711 176.600 0.087 0.000 0.997 7 E CA 1.286 57.725 56.400 0.066 0.000 0.801 7 E CB -0.221 29.542 29.700 0.106 0.000 0.746 7 E HN 0.515 nan 8.360 nan 0.000 0.450 8 L N 0.911 122.138 121.223 0.006 0.000 2.046 8 L HA -0.094 4.249 4.340 0.004 0.000 0.208 8 L C 2.298 179.034 176.870 -0.223 0.000 1.077 8 L CA 2.187 56.853 54.840 -0.290 0.000 0.747 8 L CB -0.748 40.953 42.059 -0.597 0.000 0.896 8 L HN 0.191 nan 8.230 nan 0.000 0.432 9 A N -0.309 122.424 122.820 -0.145 0.000 1.883 9 A HA -0.233 4.090 4.320 0.004 0.000 0.217 9 A C 2.428 179.986 177.584 -0.044 0.000 1.186 9 A CA 1.935 53.930 52.037 -0.070 0.000 0.624 9 A CB -0.567 18.418 19.000 -0.025 0.000 0.822 9 A HN 0.514 nan 8.150 nan 0.000 0.444 10 R N -1.125 119.357 120.500 -0.030 0.000 2.092 10 R HA -0.067 4.275 4.340 0.004 0.000 0.231 10 R C 2.241 178.528 176.300 -0.022 0.000 1.119 10 R CA 1.663 57.755 56.100 -0.013 0.000 0.970 10 R CB -0.646 29.655 30.300 0.001 0.000 0.864 10 R HN 0.535 nan 8.270 nan 0.000 0.440 11 T N 1.678 116.214 114.554 -0.031 0.000 2.737 11 T HA -0.063 4.289 4.350 0.004 0.000 0.265 11 T C 1.893 176.541 174.700 -0.086 0.000 1.038 11 T CA 0.979 63.057 62.100 -0.037 0.000 1.144 11 T CB -0.123 68.740 68.868 -0.009 0.000 0.866 11 T HN 0.122 nan 8.240 nan 0.000 0.434 12 L N 0.627 121.773 121.223 -0.129 0.000 2.083 12 L HA -0.109 4.234 4.340 0.004 0.000 0.209 12 L C 2.669 179.473 176.870 -0.111 0.000 1.083 12 L CA 1.366 56.117 54.840 -0.149 0.000 0.752 12 L CB -0.462 41.508 42.059 -0.148 0.000 0.899 12 L HN 0.226 nan 8.230 nan 0.000 0.433 13 K N 0.400 120.765 120.400 -0.059 0.000 2.057 13 K HA -0.213 4.110 4.320 0.004 0.000 0.207 13 K C 2.325 178.905 176.600 -0.033 0.000 1.049 13 K CA 1.247 57.517 56.287 -0.029 0.000 0.931 13 K CB -0.016 32.482 32.500 -0.003 0.000 0.714 13 K HN 0.059 nan 8.250 nan 0.000 0.440 14 R N 0.315 120.794 120.500 -0.035 0.000 2.120 14 R HA -0.023 4.319 4.340 0.004 0.000 0.234 14 R C 1.662 177.936 176.300 -0.043 0.000 1.123 14 R CA 1.021 57.104 56.100 -0.028 0.000 0.975 14 R CB -0.038 30.250 30.300 -0.020 0.000 0.866 14 R HN 0.229 nan 8.270 nan 0.000 0.446 15 L N -0.271 120.908 121.223 -0.073 0.000 2.627 15 L HA 0.185 4.528 4.340 0.004 0.000 0.233 15 L C 0.865 177.659 176.870 -0.125 0.000 1.144 15 L CA 0.427 55.206 54.840 -0.102 0.000 0.892 15 L CB 0.301 42.278 42.059 -0.136 0.000 1.039 15 L HN 0.494 nan 8.230 nan 0.000 0.442 16 G N -0.266 108.483 108.800 -0.086 0.000 2.198 16 G HA2 -0.282 3.681 3.960 0.004 0.000 0.257 16 G HA3 -0.282 3.681 3.960 0.004 0.000 0.257 16 G C 0.764 175.623 174.900 -0.069 0.000 1.042 16 G CA 0.201 45.271 45.100 -0.051 0.000 0.791 16 G HN 0.158 nan 8.290 nan 0.000 0.502 17 M N -0.074 119.437 119.600 -0.147 0.000 2.476 17 M HA 0.123 4.605 4.480 0.004 0.000 0.262 17 M C 0.916 177.268 176.300 0.087 0.000 1.111 17 M CA 0.271 55.432 55.300 -0.232 0.000 1.127 17 M CB -0.448 31.786 32.600 -0.610 0.000 1.376 17 M HN 0.277 nan 8.290 nan 0.000 0.465 18 D N 1.161 121.621 120.400 0.101 0.000 2.349 18 D HA 0.296 4.938 4.640 0.004 0.000 0.266 18 D C 1.188 177.595 176.300 0.177 0.000 1.293 18 D CA 1.337 55.436 54.000 0.165 0.000 0.926 18 D CB 0.127 40.988 40.800 0.101 0.000 1.090 18 D HN 0.565 nan 8.370 nan 0.000 0.502 19 G N 3.616 112.547 108.800 0.218 0.000 2.176 19 G HA2 -0.334 3.629 3.960 0.004 0.000 0.253 19 G HA3 -0.334 3.629 3.960 0.004 0.000 0.253 19 G C 0.282 175.277 174.900 0.158 0.000 0.979 19 G CA 0.129 45.317 45.100 0.146 0.000 0.641 19 G HN 0.596 nan 8.290 nan 0.000 0.530 20 Y N 2.740 123.142 120.300 0.169 0.000 2.745 20 Y HA 0.332 4.885 4.550 0.004 0.000 0.335 20 Y C 1.497 177.475 175.900 0.129 0.000 1.212 20 Y CA 0.559 58.745 58.100 0.143 0.000 1.535 20 Y CB 0.291 38.841 38.460 0.150 0.000 1.220 20 Y HN 0.357 nan 8.280 nan 0.000 0.531 21 R N 3.998 124.238 120.500 -0.434 0.000 3.525 21 R HA -0.206 4.137 4.340 0.004 0.000 0.276 21 R C 0.977 177.199 176.300 -0.130 0.000 1.116 21 R CA 0.932 56.856 56.100 -0.294 0.000 0.745 21 R CB -2.285 27.864 30.300 -0.250 0.000 1.185 21 R HN 1.421 nan 8.270 nan 0.000 0.454 22 G N -0.453 108.296 108.800 -0.085 0.000 2.148 22 G HA2 -0.328 3.635 3.960 0.004 0.000 0.254 22 G HA3 -0.328 3.635 3.960 0.004 0.000 0.254 22 G C 0.246 175.110 174.900 -0.060 0.000 0.981 22 G CA 0.419 45.484 45.100 -0.058 0.000 0.670 22 G HN 0.439 nan 8.290 nan 0.000 0.528 23 I N 2.309 122.855 120.570 -0.040 0.000 2.312 23 I HA 0.407 4.579 4.170 0.004 0.000 0.290 23 I C 1.120 177.240 176.117 0.004 0.000 1.008 23 I CA -0.317 60.890 61.300 -0.155 0.000 1.226 23 I CB 1.562 39.272 38.000 -0.484 0.000 1.371 23 I HN 0.303 nan 8.210 nan 0.000 0.468 24 S N 5.561 121.254 115.700 -0.012 0.000 2.579 24 S HA 0.103 4.576 4.470 0.004 0.000 0.275 24 S C 0.980 175.691 174.600 0.185 0.000 1.345 24 S CA -0.664 57.593 58.200 0.094 0.000 1.031 24 S CB 1.222 64.469 63.200 0.077 0.000 0.892 24 S HN 0.625 nan 8.310 nan 0.000 0.529 25 L N 2.504 123.871 121.223 0.239 0.000 2.042 25 L HA -0.011 4.331 4.340 0.004 0.000 0.210 25 L C 2.614 179.630 176.870 0.244 0.000 1.076 25 L CA 2.459 57.471 54.840 0.288 0.000 0.749 25 L CB -1.545 40.617 42.059 0.172 0.000 0.893 25 L HN 0.963 nan 8.230 nan 0.000 0.432 26 A N -0.803 122.128 122.820 0.186 0.000 1.972 26 A HA -0.213 4.110 4.320 0.004 0.000 0.219 26 A C 2.125 179.806 177.584 0.161 0.000 1.169 26 A CA 1.828 53.985 52.037 0.201 0.000 0.635 26 A CB -0.727 18.399 19.000 0.209 0.000 0.810 26 A HN 0.647 nan 8.150 nan 0.000 0.446 27 N N -1.258 117.509 118.700 0.112 0.000 2.216 27 N HA -0.143 4.600 4.740 0.004 0.000 0.183 27 N C 1.594 177.100 175.510 -0.008 0.000 1.017 27 N CA 1.226 54.322 53.050 0.078 0.000 0.861 27 N CB -0.301 38.181 38.487 -0.008 0.000 0.986 27 N HN 0.775 nan 8.380 nan 0.000 0.428 28 W N 1.200 122.499 121.300 -0.003 0.000 2.388 28 W HA 0.023 4.685 4.660 0.003 0.000 0.294 28 W C 2.404 178.939 176.519 0.027 0.000 1.212 28 W CA 0.149 57.462 57.345 -0.052 0.000 1.271 28 W CB -0.112 29.309 29.460 -0.063 0.000 1.126 28 W HN -0.009 nan 8.180 nan 0.000 0.535 29 M N -0.758 118.988 119.600 0.244 0.000 2.086 29 M HA -0.203 4.279 4.480 0.004 0.000 0.261 29 M C 2.223 178.491 176.300 -0.053 0.000 1.067 29 M CA 1.262 56.654 55.300 0.153 0.000 1.116 29 M CB -1.974 30.728 32.600 0.170 0.000 1.348 29 M HN 0.195 nan 8.290 nan 0.000 0.407 30 c N 0.627 119.014 118.600 -0.355 0.000 2.413 30 c HA -0.166 4.406 4.570 0.004 0.000 0.276 30 c C 2.832 176.879 174.090 -0.072 0.000 1.248 30 c CA 0.916 56.846 56.329 -0.664 0.000 1.742 30 c CB -1.265 40.957 42.510 -0.479 0.000 2.017 30 c HN 0.528 nan 8.230 nan 0.000 0.481 31 L N 1.996 123.258 121.223 0.065 0.000 1.994 31 L HA 0.057 4.400 4.340 0.004 0.000 0.208 31 L C 2.670 179.587 176.870 0.077 0.000 1.071 31 L CA 2.685 57.578 54.840 0.088 0.000 0.745 31 L CB -1.008 41.004 42.059 -0.078 0.000 0.892 31 L HN 0.336 nan 8.230 nan 0.000 0.431 32 A N -0.454 122.455 122.820 0.150 0.000 1.933 32 A HA -0.259 4.064 4.320 0.004 0.000 0.218 32 A C 2.313 179.826 177.584 -0.119 0.000 1.175 32 A CA 1.966 54.047 52.037 0.073 0.000 0.628 32 A CB -0.650 18.415 19.000 0.108 0.000 0.814 32 A HN 0.515 nan 8.150 nan 0.000 0.444 33 K N -0.784 119.456 120.400 -0.267 0.000 2.026 33 K HA -0.179 4.144 4.320 0.004 0.000 0.208 33 K C 1.539 177.737 176.600 -0.670 0.000 1.048 33 K CA 1.989 57.783 56.287 -0.822 0.000 0.929 33 K CB -0.631 31.429 32.500 -0.733 0.000 0.713 33 K HN 0.618 nan 8.250 nan 0.000 0.439 34 W N 1.014 122.212 121.300 -0.170 0.000 2.584 34 W HA 0.085 4.746 4.660 0.002 0.000 0.264 34 W C 2.025 178.511 176.519 -0.056 0.000 1.264 34 W CA 0.197 57.485 57.345 -0.094 0.000 1.306 34 W CB 0.272 29.694 29.460 -0.064 0.000 1.110 34 W HN 0.108 nan 8.180 nan 0.000 0.606 35 E N -0.357 119.908 120.200 0.109 0.000 2.086 35 E HA -0.090 4.262 4.350 0.004 0.000 0.190 35 E C 1.962 178.588 176.600 0.043 0.000 0.975 35 E CA 1.765 58.225 56.400 0.100 0.000 0.813 35 E CB -0.398 29.355 29.700 0.087 0.000 0.768 35 E HN 0.305 nan 8.360 nan 0.000 0.457 36 S N -2.268 113.408 115.700 -0.040 0.000 2.728 36 S HA 0.322 4.794 4.470 0.004 0.000 0.257 36 S C 1.292 175.821 174.600 -0.118 0.000 1.060 36 S CA 0.473 58.643 58.200 -0.050 0.000 1.126 36 S CB 1.068 64.250 63.200 -0.031 0.000 1.099 36 S HN 0.239 nan 8.310 nan 0.000 0.617 37 G N 1.341 109.977 108.800 -0.273 0.000 2.198 37 G HA2 -0.286 3.676 3.960 0.004 0.000 0.257 37 G HA3 -0.286 3.676 3.960 0.004 0.000 0.257 37 G C 0.217 174.955 174.900 -0.269 0.000 1.042 37 G CA 0.011 44.872 45.100 -0.398 0.000 0.791 37 G HN 0.906 nan 8.290 nan 0.000 0.502 38 Y N -2.888 117.361 120.300 -0.084 0.000 3.929 38 Y HA -0.188 4.365 4.550 0.005 0.000 0.225 38 Y C 0.774 176.691 175.900 0.028 0.000 1.200 38 Y CA 0.433 58.498 58.100 -0.059 0.000 1.791 38 Y CB -2.236 36.224 38.460 0.001 0.000 1.561 38 Y HN 0.688 nan 8.280 nan 0.000 0.657 39 N N 0.717 119.478 118.700 0.101 0.000 2.444 39 N HA 0.296 5.039 4.740 0.004 0.000 0.262 39 N C 0.995 176.546 175.510 0.069 0.000 0.974 39 N CA 0.326 53.430 53.050 0.090 0.000 0.933 39 N CB 1.198 39.711 38.487 0.042 0.000 1.137 39 N HN 0.236 nan 8.380 nan 0.000 0.498 40 T N 1.150 115.765 114.554 0.102 0.000 2.995 40 T HA -0.123 4.229 4.350 0.004 0.000 0.269 40 T C 1.228 175.972 174.700 0.074 0.000 1.091 40 T CA 0.883 63.031 62.100 0.079 0.000 1.128 40 T CB -0.097 68.842 68.868 0.118 0.000 0.891 40 T HN 0.671 nan 8.240 nan 0.000 0.492 41 R N 1.280 121.820 120.500 0.067 0.000 2.388 41 R HA 0.659 5.001 4.340 0.004 0.000 0.247 41 R C 0.713 177.055 176.300 0.071 0.000 0.931 41 R CA -0.032 56.111 56.100 0.072 0.000 1.082 41 R CB -0.306 30.027 30.300 0.054 0.000 1.135 41 R HN 0.290 nan 8.270 nan 0.000 0.525 42 A N 1.000 123.857 122.820 0.062 0.000 2.520 42 A HA 0.426 4.748 4.320 0.004 0.000 0.245 42 A C -0.312 177.301 177.584 0.049 0.000 1.072 42 A CA -0.135 51.931 52.037 0.048 0.000 0.761 42 A CB 0.509 19.532 19.000 0.039 0.000 1.004 42 A HN 0.164 nan 8.150 nan 0.000 0.499 43 V N 3.332 123.255 119.914 0.015 0.000 2.686 43 V HA 0.397 4.519 4.120 0.004 0.000 0.306 43 V C -0.634 175.432 176.094 -0.047 0.000 1.065 43 V CA -0.718 61.547 62.300 -0.059 0.000 0.894 43 V CB 2.126 33.920 31.823 -0.047 0.000 1.004 43 V HN 0.967 nan 8.190 nan 0.000 0.424 44 N N 2.270 120.922 118.700 -0.080 0.000 2.519 44 N HA 0.435 5.177 4.740 0.004 0.000 0.286 44 N C -1.414 174.101 175.510 0.008 0.000 1.079 44 N CA -0.500 52.546 53.050 -0.007 0.000 0.878 44 N CB 1.549 40.046 38.487 0.017 0.000 1.375 44 N HN 0.711 nan 8.380 nan 0.000 0.514 45 Y N 2.357 122.614 120.300 -0.073 0.000 2.319 45 Y HA 0.330 4.881 4.550 0.003 0.000 0.328 45 Y C -0.390 175.498 175.900 -0.019 0.000 1.133 45 Y CA -0.386 57.681 58.100 -0.055 0.000 1.265 45 Y CB 0.590 39.028 38.460 -0.036 0.000 1.218 45 Y HN 0.456 nan 8.280 nan 0.000 0.508 46 N N 6.009 124.310 118.700 -0.664 0.000 2.699 46 N HA 0.241 4.984 4.740 0.004 0.000 0.232 46 N C 0.545 175.543 175.510 -0.852 0.000 1.027 46 N CA 0.351 53.088 53.050 -0.522 0.000 0.920 46 N CB 1.542 39.865 38.487 -0.273 0.000 1.148 46 N HN 0.871 nan 8.380 nan 0.000 0.509 47 A N 1.959 124.387 122.820 -0.653 0.000 1.986 47 A HA -0.128 4.194 4.320 0.004 0.000 0.220 47 A C 2.104 179.573 177.584 -0.191 0.000 1.171 47 A CA 2.035 53.861 52.037 -0.351 0.000 0.640 47 A CB -0.690 18.306 19.000 -0.006 0.000 0.811 47 A HN 0.592 nan 8.150 nan 0.000 0.451 48 G N 0.112 108.814 108.800 -0.163 0.000 2.422 48 G HA2 -0.210 3.753 3.960 0.004 0.000 0.218 48 G HA3 -0.210 3.753 3.960 0.004 0.000 0.218 48 G C 1.043 175.894 174.900 -0.082 0.000 1.146 48 G CA 1.461 46.508 45.100 -0.089 0.000 0.769 48 G HN 0.737 nan 8.290 nan 0.000 0.547 49 D N -1.846 118.479 120.400 -0.125 0.000 2.527 49 D HA 0.051 4.693 4.640 0.004 0.000 0.224 49 D C 0.930 177.178 176.300 -0.088 0.000 1.217 49 D CA -0.408 53.542 54.000 -0.084 0.000 0.819 49 D CB -0.135 40.627 40.800 -0.063 0.000 1.061 49 D HN 0.262 nan 8.370 nan 0.000 0.515 50 R N 0.152 120.565 120.500 -0.145 0.000 3.878 50 R HA -0.140 4.203 4.340 0.004 0.000 0.330 50 R C 0.004 176.324 176.300 0.034 0.000 1.186 50 R CA 1.034 57.126 56.100 -0.014 0.000 0.885 50 R CB -2.815 27.540 30.300 0.091 0.000 1.377 50 R HN 0.494 nan 8.270 nan 0.000 0.523 51 S N -0.787 114.856 115.700 -0.094 0.000 2.722 51 S HA 0.738 5.211 4.470 0.004 0.000 0.292 51 S C 0.089 174.690 174.600 0.003 0.000 1.135 51 S CA -0.532 57.666 58.200 -0.005 0.000 1.003 51 S CB 2.796 65.976 63.200 -0.033 0.000 1.067 51 S HN 0.104 nan 8.310 nan 0.000 0.546 52 T N 1.511 116.117 114.554 0.087 0.000 2.893 52 T HA 0.485 4.838 4.350 0.004 0.000 0.293 52 T C -1.725 172.922 174.700 -0.089 0.000 1.027 52 T CA -0.720 61.360 62.100 -0.033 0.000 0.988 52 T CB 1.419 70.207 68.868 -0.133 0.000 1.043 52 T HN 0.628 nan 8.240 nan 0.000 0.461 53 D N 1.732 122.046 120.400 -0.143 0.000 2.198 53 D HA 0.396 5.038 4.640 0.004 0.000 0.245 53 D C -0.912 175.305 176.300 -0.138 0.000 1.079 53 D CA -0.019 53.993 54.000 0.019 0.000 0.854 53 D CB 1.165 42.028 40.800 0.106 0.000 1.148 53 D HN 0.427 nan 8.370 nan 0.000 0.456 54 Y N 0.324 120.736 120.300 0.187 0.000 2.409 54 Y HA 0.502 5.056 4.550 0.005 0.000 0.343 54 Y C 1.143 177.132 175.900 0.148 0.000 0.973 54 Y CA -0.400 57.792 58.100 0.153 0.000 1.064 54 Y CB 2.141 40.687 38.460 0.142 0.000 1.207 54 Y HN 0.642 nan 8.280 nan 0.000 0.452 55 G N 1.914 110.866 108.800 0.254 0.000 2.741 55 G HA2 -0.298 3.665 3.960 0.004 0.000 0.222 55 G HA3 -0.298 3.665 3.960 0.004 0.000 0.222 55 G C 0.619 175.554 174.900 0.057 0.000 1.364 55 G CA -0.076 45.114 45.100 0.149 0.000 0.866 55 G HN 0.872 nan 8.290 nan 0.000 0.555 56 I N -0.976 119.548 120.570 -0.077 0.000 2.335 56 I HA -0.031 4.142 4.170 0.004 0.000 0.251 56 I C 1.945 177.854 176.117 -0.346 0.000 1.129 56 I CA 1.838 62.977 61.300 -0.268 0.000 1.402 56 I CB -0.143 37.575 38.000 -0.470 0.000 1.069 56 I HN 0.379 nan 8.210 nan 0.000 0.424 57 F N 0.611 120.592 119.950 0.052 0.000 2.695 57 F HA 0.228 4.758 4.527 0.005 0.000 0.303 57 F C 0.727 176.641 175.800 0.191 0.000 1.091 57 F CA -0.493 57.515 58.000 0.014 0.000 1.300 57 F CB -0.222 38.786 39.000 0.012 0.000 1.071 57 F HN -0.007 nan 8.300 nan 0.000 0.578 58 Q N 1.104 121.105 119.800 0.335 0.000 2.443 58 Q HA -0.212 4.130 4.340 0.004 0.000 0.337 58 Q C -0.218 176.087 176.000 0.508 0.000 1.401 58 Q CA 0.588 56.605 55.803 0.356 0.000 0.943 58 Q CB -1.780 27.136 28.738 0.296 0.000 1.177 58 Q HN 0.456 nan 8.270 nan 0.000 0.394 59 I N 1.113 121.982 120.570 0.499 0.000 2.496 59 I HA 0.068 4.241 4.170 0.004 0.000 0.285 59 I C 1.302 177.711 176.117 0.487 0.000 1.080 59 I CA -0.037 61.553 61.300 0.483 0.000 1.404 59 I CB 0.577 38.819 38.000 0.404 0.000 1.403 59 I HN 0.170 nan 8.210 nan 0.000 0.539 60 N N 3.897 122.906 118.700 0.515 0.000 2.520 60 N HA -0.007 4.735 4.740 0.004 0.000 0.273 60 N C 1.043 176.783 175.510 0.382 0.000 1.155 60 N CA -0.043 53.266 53.050 0.431 0.000 0.967 60 N CB 1.233 39.950 38.487 0.383 0.000 1.092 60 N HN 0.715 nan 8.380 nan 0.000 0.457 61 S N 3.374 119.253 115.700 0.297 0.000 2.515 61 S HA -0.099 4.374 4.470 0.004 0.000 0.231 61 S C 1.710 176.294 174.600 -0.027 0.000 0.987 61 S CA 0.396 58.715 58.200 0.198 0.000 0.936 61 S CB 0.006 63.390 63.200 0.308 0.000 0.766 61 S HN 0.704 nan 8.310 nan 0.000 0.528 62 R N -0.218 120.170 120.500 -0.187 0.000 2.115 62 R HA -0.000 4.342 4.340 0.004 0.000 0.226 62 R C 1.040 176.863 176.300 -0.795 0.000 1.100 62 R CA 1.398 57.170 56.100 -0.546 0.000 0.980 62 R CB -0.098 29.696 30.300 -0.844 0.000 0.875 62 R HN 0.604 nan 8.270 nan 0.000 0.445 63 Y N -3.292 116.767 120.300 -0.402 0.000 2.585 63 Y HA 0.173 4.726 4.550 0.004 0.000 0.272 63 Y C 1.164 176.515 175.900 -0.915 0.000 1.119 63 Y CA -0.440 57.164 58.100 -0.827 0.000 1.255 63 Y CB -0.040 37.589 38.460 -1.384 0.000 1.284 63 Y HN 0.012 nan 8.280 nan 0.000 0.499 64 W N -0.140 121.235 121.300 0.124 0.000 2.699 64 W HA 0.291 4.953 4.660 0.004 0.000 0.265 64 W C 0.512 177.042 176.519 0.019 0.000 1.210 64 W CA 0.053 57.433 57.345 0.058 0.000 1.414 64 W CB 0.083 29.589 29.460 0.077 0.000 1.043 64 W HN -0.019 nan 8.180 nan 0.000 0.599 65 c N -0.297 118.418 118.600 0.191 0.000 2.971 65 c HA 0.673 5.246 4.570 0.004 0.000 0.310 65 c C -0.555 173.548 174.090 0.021 0.000 1.285 65 c CA -1.334 55.047 56.329 0.087 0.000 1.593 65 c CB 0.976 43.517 42.510 0.052 0.000 2.076 65 c HN 0.178 nan 8.230 nan 0.000 0.472 66 N N 0.938 119.633 118.700 -0.008 0.000 2.425 66 N HA 0.461 5.204 4.740 0.004 0.000 0.268 66 N C 0.044 175.528 175.510 -0.043 0.000 0.991 66 N CA -0.082 52.959 53.050 -0.014 0.000 0.931 66 N CB 1.040 39.528 38.487 0.002 0.000 1.130 66 N HN 0.865 nan 8.380 nan 0.000 0.493 67 D N 2.021 122.415 120.400 -0.010 0.000 2.469 67 D HA 0.201 4.843 4.640 0.004 0.000 0.213 67 D C 1.189 177.509 176.300 0.032 0.000 1.135 67 D CA 0.280 54.283 54.000 0.005 0.000 0.834 67 D CB -0.311 40.541 40.800 0.087 0.000 1.009 67 D HN 0.675 nan 8.370 nan 0.000 0.507 68 G N 2.073 110.885 108.800 0.021 0.000 2.353 68 G HA2 -0.450 3.512 3.960 0.004 0.000 0.258 68 G HA3 -0.450 3.512 3.960 0.004 0.000 0.258 68 G C 1.036 175.951 174.900 0.025 0.000 1.013 68 G CA 0.935 46.046 45.100 0.018 0.000 0.622 68 G HN 0.627 nan 8.290 nan 0.000 0.535 69 K N -0.015 120.412 120.400 0.045 0.000 2.358 69 K HA 0.373 4.695 4.320 0.004 0.000 0.200 69 K C 0.110 176.746 176.600 0.059 0.000 1.030 69 K CA 0.503 56.819 56.287 0.048 0.000 1.097 69 K CB 0.399 32.930 32.500 0.052 0.000 0.862 69 K HN 0.211 nan 8.250 nan 0.000 0.534 70 T N 4.085 118.670 114.554 0.051 0.000 2.728 70 T HA 0.275 4.628 4.350 0.004 0.000 0.296 70 T C -2.538 172.155 174.700 -0.012 0.000 0.940 70 T CA -1.470 60.648 62.100 0.031 0.000 1.013 70 T CB 1.293 70.173 68.868 0.020 0.000 0.912 70 T HN 0.051 nan 8.240 nan 0.000 0.484 71 P HA 0.233 nan 4.420 nan 0.000 0.268 71 P C 0.948 178.209 177.300 -0.065 0.000 1.205 71 P CA 0.235 63.317 63.100 -0.030 0.000 0.771 71 P CB 0.283 31.972 31.700 -0.019 0.000 0.858 72 G N 1.617 110.381 108.800 -0.059 0.000 2.422 72 G HA2 -0.084 3.879 3.960 0.004 0.000 0.301 72 G HA3 -0.084 3.879 3.960 0.004 0.000 0.301 72 G C 0.386 175.209 174.900 -0.127 0.000 0.981 72 G CA 0.201 45.255 45.100 -0.077 0.000 0.994 72 G HN 0.814 nan 8.290 nan 0.000 0.514 73 A N -1.185 121.559 122.820 -0.126 0.000 2.295 73 A HA 0.941 5.263 4.320 0.004 0.000 0.318 73 A C 0.573 178.073 177.584 -0.140 0.000 1.134 73 A CA 0.063 51.991 52.037 -0.182 0.000 0.827 73 A CB 1.654 20.565 19.000 -0.148 0.000 1.136 73 A HN 1.814 nan 8.150 nan 0.000 0.493 74 V N -0.795 119.011 119.914 -0.180 0.000 3.103 74 V HA 0.753 4.876 4.120 0.004 0.000 0.318 74 V C -0.348 175.677 176.094 -0.116 0.000 1.114 74 V CA -0.924 61.303 62.300 -0.121 0.000 1.020 74 V CB 2.034 33.788 31.823 -0.115 0.000 1.085 74 V HN 0.812 nan 8.190 nan 0.000 0.446 75 N N 0.384 119.046 118.700 -0.063 0.000 2.791 75 N HA 0.530 5.272 4.740 0.004 0.000 0.265 75 N C 0.575 176.017 175.510 -0.112 0.000 1.580 75 N CA 0.206 53.236 53.050 -0.033 0.000 0.809 75 N CB 0.997 39.508 38.487 0.039 0.000 1.178 75 N HN 0.992 nan 8.380 nan 0.000 0.499 76 A N 0.239 122.976 122.820 -0.139 0.000 1.972 76 A HA -0.104 4.218 4.320 0.004 0.000 0.219 76 A C 1.828 179.241 177.584 -0.285 0.000 1.169 76 A CA 1.194 53.123 52.037 -0.179 0.000 0.635 76 A CB -0.464 18.517 19.000 -0.031 0.000 0.810 76 A HN 0.647 nan 8.150 nan 0.000 0.446 77 c N -1.648 116.919 118.600 -0.054 0.000 2.626 77 c HA 0.232 4.805 4.570 0.004 0.000 0.266 77 c C 0.599 174.653 174.090 -0.059 0.000 1.317 77 c CA 0.100 56.411 56.329 -0.031 0.000 1.716 77 c CB -2.081 40.500 42.510 0.118 0.000 1.819 77 c HN 0.799 nan 8.230 nan 0.000 0.578 78 H N -0.728 118.395 119.070 0.089 0.000 2.677 78 H HA -0.147 4.412 4.556 0.004 0.000 0.321 78 H C -0.464 174.889 175.328 0.042 0.000 1.171 78 H CA 0.184 56.263 56.048 0.052 0.000 1.139 78 H CB -1.649 28.139 29.762 0.044 0.000 1.515 78 H HN 0.470 nan 8.280 nan 0.000 0.423 79 L N -0.051 121.238 121.223 0.110 0.000 2.434 79 L HA 0.424 4.766 4.340 0.004 0.000 0.260 79 L C 0.281 177.167 176.870 0.026 0.000 0.983 79 L CA -0.891 53.989 54.840 0.066 0.000 0.820 79 L CB 2.193 44.287 42.059 0.057 0.000 1.361 79 L HN 0.221 nan 8.230 nan 0.000 0.410 80 S N -0.178 115.522 115.700 0.001 0.000 2.565 80 S HA 0.077 4.550 4.470 0.004 0.000 0.276 80 S C 1.103 175.642 174.600 -0.101 0.000 1.326 80 S CA -0.645 57.530 58.200 -0.041 0.000 1.045 80 S CB 0.981 64.160 63.200 -0.034 0.000 0.918 80 S HN 0.728 nan 8.310 nan 0.000 0.505 81 c N 3.475 121.943 118.600 -0.220 0.000 2.419 81 c HA -0.023 4.550 4.570 0.004 0.000 0.283 81 c C 3.025 176.883 174.090 -0.386 0.000 1.373 81 c CA 1.006 57.050 56.329 -0.474 0.000 1.781 81 c CB -1.899 39.934 42.510 -1.127 0.000 1.886 81 c HN 1.002 nan 8.230 nan 0.000 0.520 82 S N 1.054 116.627 115.700 -0.212 0.000 2.400 82 S HA -0.144 4.329 4.470 0.004 0.000 0.232 82 S C 2.011 176.590 174.600 -0.034 0.000 1.025 82 S CA 1.482 59.632 58.200 -0.085 0.000 0.993 82 S CB -0.243 62.933 63.200 -0.040 0.000 0.808 82 S HN 0.650 nan 8.310 nan 0.000 0.478 83 A N 0.870 123.670 122.820 -0.034 0.000 2.070 83 A HA 0.136 4.458 4.320 0.004 0.000 0.220 83 A C 1.859 179.457 177.584 0.023 0.000 1.159 83 A CA 0.996 53.033 52.037 0.002 0.000 0.656 83 A CB -0.516 18.489 19.000 0.008 0.000 0.800 83 A HN 0.609 nan 8.150 nan 0.000 0.453 84 L N -0.878 120.359 121.223 0.024 0.000 2.612 84 L HA 0.181 4.524 4.340 0.004 0.000 0.230 84 L C 0.951 177.885 176.870 0.106 0.000 1.140 84 L CA 0.046 54.934 54.840 0.080 0.000 0.896 84 L CB -0.039 42.095 42.059 0.126 0.000 1.065 84 L HN 0.318 nan 8.230 nan 0.000 0.447 85 L N -1.021 120.254 121.223 0.086 0.000 2.808 85 L HA 0.211 4.554 4.340 0.004 0.000 0.246 85 L C 0.583 177.493 176.870 0.067 0.000 1.153 85 L CA -0.138 54.762 54.840 0.100 0.000 0.956 85 L CB 0.223 42.354 42.059 0.121 0.000 1.270 85 L HN 0.279 nan 8.230 nan 0.000 0.528 86 Q N 0.170 120.002 119.800 0.054 0.000 2.368 86 Q HA 0.025 4.368 4.340 0.004 0.000 0.237 86 Q C 0.164 176.194 176.000 0.050 0.000 0.987 86 Q CA -0.414 55.414 55.803 0.042 0.000 0.896 86 Q CB 1.258 30.017 28.738 0.034 0.000 1.241 86 Q HN 0.024 nan 8.270 nan 0.000 0.485 87 D N 0.242 120.661 120.400 0.032 0.000 2.183 87 D HA -0.099 4.544 4.640 0.004 0.000 0.203 87 D C 0.194 176.536 176.300 0.069 0.000 0.969 87 D CA 0.902 54.917 54.000 0.024 0.000 0.842 87 D CB 0.050 40.830 40.800 -0.034 0.000 0.957 87 D HN 0.358 nan 8.370 nan 0.000 0.484 88 N N 1.355 120.087 118.700 0.054 0.000 2.411 88 N HA 0.014 4.756 4.740 0.004 0.000 0.259 88 N C 0.854 176.407 175.510 0.072 0.000 1.103 88 N CA -0.103 52.987 53.050 0.067 0.000 0.954 88 N CB 0.761 39.268 38.487 0.034 0.000 1.085 88 N HN 0.124 nan 8.380 nan 0.000 0.485 89 I N 1.350 121.972 120.570 0.087 0.000 3.810 89 I HA 0.199 4.372 4.170 0.004 0.000 0.322 89 I C 1.480 177.599 176.117 0.002 0.000 1.288 89 I CA -0.307 61.010 61.300 0.028 0.000 1.143 89 I CB -0.021 37.949 38.000 -0.050 0.000 1.012 89 I HN 0.325 nan 8.210 nan 0.000 0.423 90 A N 2.028 124.852 122.820 0.005 0.000 1.883 90 A HA -0.222 4.101 4.320 0.004 0.000 0.217 90 A C 1.940 179.516 177.584 -0.013 0.000 1.186 90 A CA 2.295 54.324 52.037 -0.014 0.000 0.624 90 A CB -0.574 18.421 19.000 -0.008 0.000 0.822 90 A HN 0.509 nan 8.150 nan 0.000 0.444 91 D N -0.161 120.243 120.400 0.008 0.000 2.144 91 D HA 0.001 4.643 4.640 0.004 0.000 0.200 91 D C 2.242 178.562 176.300 0.033 0.000 0.978 91 D CA 1.394 55.405 54.000 0.017 0.000 0.833 91 D CB -0.462 40.354 40.800 0.027 0.000 0.961 91 D HN 0.433 nan 8.370 nan 0.000 0.470 92 A N 0.763 123.616 122.820 0.056 0.000 1.933 92 A HA -0.129 4.194 4.320 0.004 0.000 0.218 92 A C 2.528 180.198 177.584 0.143 0.000 1.175 92 A CA 1.073 53.185 52.037 0.124 0.000 0.628 92 A CB -0.688 18.379 19.000 0.112 0.000 0.814 92 A HN 0.139 nan 8.150 nan 0.000 0.444 93 V N -0.322 119.625 119.914 0.055 0.000 2.358 93 V HA -0.204 3.919 4.120 0.004 0.000 0.246 93 V C 3.048 179.021 176.094 -0.202 0.000 1.047 93 V CA 1.809 64.058 62.300 -0.085 0.000 1.035 93 V CB -1.049 30.689 31.823 -0.142 0.000 0.658 93 V HN 0.613 nan 8.190 nan 0.000 0.452 94 A N -1.282 121.462 122.820 -0.127 0.000 1.933 94 A HA -0.294 4.028 4.320 0.004 0.000 0.218 94 A C 2.397 179.916 177.584 -0.107 0.000 1.175 94 A CA 2.143 54.103 52.037 -0.129 0.000 0.628 94 A CB -1.137 17.828 19.000 -0.059 0.000 0.814 94 A HN 0.607 nan 8.150 nan 0.000 0.444 95 c N -0.941 117.629 118.600 -0.051 0.000 2.457 95 c HA 0.215 4.788 4.570 0.004 0.000 0.278 95 c C 3.161 177.182 174.090 -0.115 0.000 1.309 95 c CA 0.934 57.245 56.329 -0.030 0.000 1.735 95 c CB -1.281 41.262 42.510 0.055 0.000 1.992 95 c HN 0.671 nan 8.230 nan 0.000 0.493 96 A N 0.395 123.140 122.820 -0.124 0.000 1.933 96 A HA -0.178 4.145 4.320 0.004 0.000 0.218 96 A C 2.206 179.696 177.584 -0.158 0.000 1.175 96 A CA 1.787 53.726 52.037 -0.163 0.000 0.628 96 A CB -0.566 18.088 19.000 -0.576 0.000 0.814 96 A HN 0.750 nan 8.150 nan 0.000 0.444 97 K N -0.935 119.285 120.400 -0.299 0.000 2.097 97 K HA -0.171 4.152 4.320 0.004 0.000 0.206 97 K C 2.315 178.907 176.600 -0.013 0.000 1.049 97 K CA 1.498 57.608 56.287 -0.294 0.000 0.933 97 K CB -0.128 31.958 32.500 -0.689 0.000 0.717 97 K HN 0.349 nan 8.250 nan 0.000 0.442 98 R N 1.346 121.798 120.500 -0.080 0.000 2.081 98 R HA -0.093 4.249 4.340 0.004 0.000 0.235 98 R C 1.880 178.079 176.300 -0.169 0.000 1.131 98 R CA 1.345 57.423 56.100 -0.035 0.000 0.960 98 R CB -0.779 29.523 30.300 0.003 0.000 0.856 98 R HN -0.046 nan 8.270 nan 0.000 0.436 99 V N 0.801 120.413 119.914 -0.504 0.000 2.287 99 V HA -0.252 3.871 4.120 0.004 0.000 0.248 99 V C 2.244 178.104 176.094 -0.390 0.000 1.053 99 V CA 1.964 63.681 62.300 -0.973 0.000 1.027 99 V CB -0.719 30.389 31.823 -1.193 0.000 0.646 99 V HN 0.468 nan 8.190 nan 0.000 0.447 100 V N -1.702 118.148 119.914 -0.107 0.000 3.444 100 V HA -0.001 4.122 4.120 0.004 0.000 0.271 100 V C 2.083 178.192 176.094 0.025 0.000 1.188 100 V CA 1.248 63.551 62.300 0.004 0.000 1.168 100 V CB -1.056 30.858 31.823 0.152 0.000 0.810 100 V HN 0.406 nan 8.190 nan 0.000 0.500 101 R N 0.212 120.739 120.500 0.046 0.000 2.299 101 R HA 0.117 4.459 4.340 0.004 0.000 0.197 101 R C 0.171 176.487 176.300 0.026 0.000 0.971 101 R CA 0.245 56.374 56.100 0.049 0.000 1.030 101 R CB -0.032 30.321 30.300 0.087 0.000 0.932 101 R HN 0.533 nan 8.270 nan 0.000 0.477 102 D N -0.026 120.386 120.400 0.021 0.000 2.329 102 D HA 0.059 4.701 4.640 0.004 0.000 0.246 102 D C -1.284 175.006 176.300 -0.017 0.000 1.111 102 D CA -1.956 52.062 54.000 0.029 0.000 0.941 102 D CB 0.914 41.764 40.800 0.083 0.000 1.169 102 D HN -0.157 nan 8.370 nan 0.000 0.441 103 P HA -0.231 nan 4.420 nan 0.000 0.217 103 P C 0.913 178.183 177.300 -0.050 0.000 1.151 103 P CA 1.434 64.514 63.100 -0.033 0.000 0.849 103 P CB 0.330 32.014 31.700 -0.027 0.000 0.787 104 Q N -0.828 118.937 119.800 -0.059 0.000 2.224 104 Q HA 0.023 4.365 4.340 0.004 0.000 0.203 104 Q C 1.527 177.461 176.000 -0.111 0.000 0.970 104 Q CA 0.896 56.654 55.803 -0.075 0.000 0.865 104 Q CB -0.457 28.232 28.738 -0.081 0.000 0.922 104 Q HN 0.306 nan 8.270 nan 0.000 0.445 105 G N 1.212 109.939 108.800 -0.122 0.000 2.550 105 G HA2 -0.382 3.581 3.960 0.004 0.000 0.277 105 G HA3 -0.382 3.581 3.960 0.004 0.000 0.277 105 G C 0.511 175.284 174.900 -0.211 0.000 1.190 105 G CA 0.195 45.199 45.100 -0.161 0.000 0.971 105 G HN 0.371 nan 8.290 nan 0.000 0.559 106 I N 1.552 121.897 120.570 -0.376 0.000 2.614 106 I HA 0.045 4.217 4.170 0.004 0.000 0.258 106 I C 2.660 178.582 176.117 -0.324 0.000 1.189 106 I CA 1.755 62.745 61.300 -0.515 0.000 1.462 106 I CB -0.183 37.072 38.000 -1.243 0.000 1.092 106 I HN 0.484 nan 8.210 nan 0.000 0.442 107 R N 0.379 120.728 120.500 -0.252 0.000 2.293 107 R HA -0.044 4.299 4.340 0.004 0.000 0.219 107 R C 2.223 178.560 176.300 0.062 0.000 1.091 107 R CA 0.815 56.938 56.100 0.037 0.000 1.004 107 R CB -0.444 29.887 30.300 0.051 0.000 0.865 107 R HN 0.452 nan 8.270 nan 0.000 0.469 108 A N 0.578 123.360 122.820 -0.063 0.000 2.076 108 A HA -0.136 4.186 4.320 0.004 0.000 0.220 108 A C 0.341 177.830 177.584 -0.158 0.000 1.160 108 A CA 0.684 52.598 52.037 -0.205 0.000 0.653 108 A CB -0.166 18.541 19.000 -0.488 0.000 0.801 108 A HN 0.296 nan 8.150 nan 0.000 0.455 109 W N -0.129 121.190 121.300 0.032 0.000 2.291 109 W HA 0.386 5.049 4.660 0.004 0.000 0.312 109 W C 0.636 177.241 176.519 0.144 0.000 1.061 109 W CA -0.863 56.542 57.345 0.099 0.000 1.296 109 W CB 1.212 30.740 29.460 0.113 0.000 1.223 109 W HN -0.045 nan 8.180 nan 0.000 0.421 110 V N 3.794 123.886 119.914 0.296 0.000 2.392 110 V HA -0.333 3.789 4.120 0.004 0.000 0.249 110 V C 2.303 178.504 176.094 0.178 0.000 1.059 110 V CA 2.589 65.008 62.300 0.198 0.000 1.051 110 V CB -0.960 30.936 31.823 0.123 0.000 0.658 110 V HN 0.721 nan 8.190 nan 0.000 0.455 111 A N -1.005 121.943 122.820 0.214 0.000 1.978 111 A HA -0.291 4.031 4.320 0.004 0.000 0.220 111 A C 1.932 179.559 177.584 0.071 0.000 1.170 111 A CA 1.923 54.030 52.037 0.118 0.000 0.636 111 A CB -0.871 18.235 19.000 0.177 0.000 0.810 111 A HN 0.759 nan 8.150 nan 0.000 0.448 112 W N 0.703 122.028 121.300 0.041 0.000 2.358 112 W HA -0.189 4.473 4.660 0.004 0.000 0.303 112 W C 2.255 178.745 176.519 -0.048 0.000 1.208 112 W CA 2.005 59.338 57.345 -0.019 0.000 1.274 112 W CB -0.131 29.328 29.460 -0.001 0.000 1.138 112 W HN 0.262 nan 8.180 nan 0.000 0.515 113 R N 0.120 120.634 120.500 0.023 0.000 2.081 113 R HA -0.161 4.182 4.340 0.004 0.000 0.235 113 R C 1.987 178.119 176.300 -0.280 0.000 1.131 113 R CA 1.881 57.880 56.100 -0.168 0.000 0.960 113 R CB -0.736 29.594 30.300 0.050 0.000 0.856 113 R HN 0.169 nan 8.270 nan 0.000 0.436 114 N N 0.161 118.736 118.700 -0.208 0.000 2.142 114 N HA -0.098 4.645 4.740 0.004 0.000 0.186 114 N C 1.273 176.559 175.510 -0.373 0.000 1.023 114 N CA 1.175 54.079 53.050 -0.243 0.000 0.852 114 N CB 0.048 38.419 38.487 -0.193 0.000 0.998 114 N HN 0.190 nan 8.380 nan 0.000 0.424 115 R N -0.980 119.226 120.500 -0.491 0.000 2.404 115 R HA 0.349 4.691 4.340 0.004 0.000 0.237 115 R C 1.025 177.021 176.300 -0.507 0.000 0.907 115 R CA 0.129 55.827 56.100 -0.669 0.000 1.063 115 R CB -0.216 29.278 30.300 -1.343 0.000 1.134 115 R HN 0.258 nan 8.270 nan 0.000 0.529 116 c N 0.028 118.268 118.600 -0.600 0.000 2.683 116 c HA 0.191 4.764 4.570 0.004 0.000 0.491 116 c C 1.201 174.837 174.090 -0.757 0.000 1.342 116 c CA -0.416 55.550 56.329 -0.605 0.000 2.476 116 c CB 0.116 42.185 42.510 -0.735 0.000 3.150 116 c HN 0.407 nan 8.230 nan 0.000 0.551 117 Q N 2.141 121.199 119.800 -1.238 0.000 2.286 117 Q HA 0.005 4.348 4.340 0.004 0.000 0.290 117 Q C 0.024 175.775 176.000 -0.415 0.000 1.049 117 Q CA 1.015 56.219 55.803 -0.998 0.000 0.923 117 Q CB -0.104 28.041 28.738 -0.988 0.000 1.183 117 Q HN 0.674 nan 8.270 nan 0.000 0.383 118 N N 1.429 119.998 118.700 -0.219 0.000 2.741 118 N HA -0.230 4.512 4.740 0.004 0.000 0.251 118 N C -1.000 174.452 175.510 -0.097 0.000 1.112 118 N CA 0.662 53.645 53.050 -0.113 0.000 0.750 118 N CB -0.404 38.022 38.487 -0.103 0.000 1.119 118 N HN 0.564 nan 8.380 nan 0.000 0.561 119 R N 0.330 120.768 120.500 -0.102 0.000 2.902 119 R HA 0.300 4.643 4.340 0.004 0.000 0.258 119 R C -0.622 175.681 176.300 0.005 0.000 1.071 119 R CA -0.827 55.241 56.100 -0.053 0.000 1.024 119 R CB 0.728 30.992 30.300 -0.060 0.000 1.184 119 R HN -0.034 nan 8.270 nan 0.000 0.492 120 D N 1.879 122.293 120.400 0.023 0.000 2.374 120 D HA 0.067 4.710 4.640 0.004 0.000 0.240 120 D C 0.770 177.124 176.300 0.091 0.000 1.229 120 D CA -0.220 53.806 54.000 0.042 0.000 0.895 120 D CB 1.040 41.851 40.800 0.019 0.000 1.046 120 D HN 0.374 nan 8.370 nan 0.000 0.498 121 V N 1.979 121.983 119.914 0.150 0.000 3.596 121 V HA 0.229 4.351 4.120 0.004 0.000 0.289 121 V C 1.872 178.129 176.094 0.273 0.000 1.336 121 V CA -0.076 62.413 62.300 0.315 0.000 1.137 121 V CB -0.447 31.580 31.823 0.339 0.000 0.966 121 V HN 0.290 nan 8.190 nan 0.000 0.428 122 R N 1.750 122.327 120.500 0.129 0.000 2.127 122 R HA -0.192 4.150 4.340 0.004 0.000 0.238 122 R C 2.438 178.768 176.300 0.050 0.000 1.134 122 R CA 2.045 58.200 56.100 0.092 0.000 0.975 122 R CB -0.372 29.959 30.300 0.052 0.000 0.865 122 R HN 0.888 nan 8.270 nan 0.000 0.447 123 Q N -0.289 119.482 119.800 -0.049 0.000 2.197 123 Q HA -0.228 4.115 4.340 0.004 0.000 0.207 123 Q C 1.094 176.996 176.000 -0.164 0.000 0.984 123 Q CA 1.735 57.440 55.803 -0.163 0.000 0.869 123 Q CB -0.522 28.032 28.738 -0.307 0.000 0.906 123 Q HN 0.434 nan 8.270 nan 0.000 0.426 124 Y N 1.050 121.404 120.300 0.090 0.000 2.497 124 Y HA -0.061 4.491 4.550 0.003 0.000 0.292 124 Y C 2.170 178.114 175.900 0.073 0.000 1.137 124 Y CA 1.089 59.252 58.100 0.106 0.000 1.285 124 Y CB 0.264 38.812 38.460 0.147 0.000 0.991 124 Y HN 0.265 nan 8.280 nan 0.000 0.556 125 V N -4.168 115.851 119.914 0.175 0.000 3.432 125 V HA 0.219 4.341 4.120 0.004 0.000 0.298 125 V C 0.343 176.475 176.094 0.063 0.000 1.464 125 V CA -0.399 61.967 62.300 0.111 0.000 1.046 125 V CB -0.060 31.832 31.823 0.115 0.000 0.887 125 V HN -0.090 nan 8.190 nan 0.000 0.441 126 Q N 2.098 121.926 119.800 0.047 0.000 2.263 126 Q HA 0.350 4.693 4.340 0.004 0.000 0.289 126 Q C 1.464 177.476 176.000 0.020 0.000 1.061 126 Q CA 1.464 57.283 55.803 0.026 0.000 0.927 126 Q CB 0.370 29.113 28.738 0.009 0.000 1.154 126 Q HN 1.065 nan 8.270 nan 0.000 0.378 127 G N 1.948 110.759 108.800 0.018 0.000 2.184 127 G HA2 -0.332 3.630 3.960 0.004 0.000 0.264 127 G HA3 -0.332 3.630 3.960 0.004 0.000 0.264 127 G C 0.792 175.700 174.900 0.014 0.000 0.975 127 G CA 0.252 45.360 45.100 0.013 0.000 0.642 127 G HN 0.670 nan 8.290 nan 0.000 0.536 128 c N 0.450 119.060 118.600 0.018 0.000 2.539 128 c HA 0.521 5.093 4.570 0.004 0.000 0.268 128 c C 2.334 176.432 174.090 0.013 0.000 1.395 128 c CA 0.700 57.038 56.329 0.014 0.000 1.757 128 c CB -0.986 41.533 42.510 0.015 0.000 1.851 128 c HN 2.090 nan 8.230 nan 0.000 0.545 129 G N 1.077 109.886 108.800 0.016 0.000 2.160 129 G HA2 -0.152 3.810 3.960 0.004 0.000 0.244 129 G HA3 -0.152 3.810 3.960 0.004 0.000 0.244 129 G C 0.009 174.919 174.900 0.017 0.000 1.022 129 G CA 0.529 45.638 45.100 0.015 0.000 0.741 129 G HN 0.868 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.316 62.300 0.026 0.000 1.235 130 V CB 0.000 31.841 31.823 0.029 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556