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 1i20_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DDVAcAKRVV 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 0.000 176.599 176.600 -0.002 0.000 0.988 1 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 1 K CB 0.000 32.416 32.500 -0.140 0.000 1.064 2 V N 4.987 124.883 119.914 -0.029 0.000 2.311 2 V HA 0.390 4.513 4.120 0.004 0.000 0.275 2 V C -0.227 175.884 176.094 0.028 0.000 1.022 2 V CA -0.559 61.775 62.300 0.056 0.000 0.830 2 V CB 0.130 31.981 31.823 0.047 0.000 1.012 2 V HN 0.598 nan 8.190 nan 0.000 0.452 3 F N 2.973 122.931 119.950 0.014 0.000 2.545 3 F HA 0.185 4.714 4.527 0.004 0.000 0.348 3 F C 1.326 177.100 175.800 -0.043 0.000 1.163 3 F CA 0.300 58.273 58.000 -0.045 0.000 1.331 3 F CB 0.618 39.542 39.000 -0.128 0.000 1.138 3 F HN 0.450 nan 8.300 nan 0.000 0.602 4 E N 1.871 122.119 120.200 0.080 0.000 2.283 4 E HA 0.181 4.534 4.350 0.004 0.000 0.267 4 E C 0.942 177.503 176.600 -0.064 0.000 1.045 4 E CA -0.622 55.799 56.400 0.034 0.000 0.884 4 E CB 0.968 30.672 29.700 0.007 0.000 1.106 4 E HN 0.587 nan 8.360 nan 0.000 0.408 5 R N 0.920 121.359 120.500 -0.101 0.000 2.132 5 R HA -0.206 4.136 4.340 0.004 0.000 0.233 5 R C 2.020 178.220 176.300 -0.166 0.000 1.125 5 R CA 2.622 58.584 56.100 -0.231 0.000 0.914 5 R CB -0.527 29.760 30.300 -0.022 0.000 0.845 5 R HN 0.633 nan 8.270 nan 0.000 0.431 6 c N 0.573 119.138 118.600 -0.058 0.000 2.422 6 c HA -0.068 4.505 4.570 0.004 0.000 0.279 6 c C 2.577 176.657 174.090 -0.017 0.000 1.305 6 c CA 0.909 57.221 56.329 -0.029 0.000 1.757 6 c CB -1.036 41.470 42.510 -0.006 0.000 1.962 6 c HN 0.676 nan 8.230 nan 0.000 0.499 7 E N 0.799 121.005 120.200 0.009 0.000 2.077 7 E HA -0.235 4.118 4.350 0.004 0.000 0.193 7 E C 2.054 178.726 176.600 0.121 0.000 0.989 7 E CA 1.148 57.592 56.400 0.074 0.000 0.800 7 E CB -0.198 29.551 29.700 0.082 0.000 0.746 7 E HN 0.551 nan 8.360 nan 0.000 0.452 8 L N 0.811 122.060 121.223 0.042 0.000 2.109 8 L HA 0.035 4.377 4.340 0.004 0.000 0.207 8 L C 2.323 179.079 176.870 -0.191 0.000 1.086 8 L CA 1.884 56.586 54.840 -0.229 0.000 0.760 8 L CB -0.594 41.132 42.059 -0.553 0.000 0.910 8 L HN 0.186 nan 8.230 nan 0.000 0.437 9 A N -0.024 122.719 122.820 -0.128 0.000 1.892 9 A HA -0.273 4.050 4.320 0.004 0.000 0.218 9 A C 2.433 179.995 177.584 -0.037 0.000 1.188 9 A CA 2.163 54.164 52.037 -0.060 0.000 0.631 9 A CB -0.615 18.373 19.000 -0.021 0.000 0.822 9 A HN 0.512 nan 8.150 nan 0.000 0.447 10 R N -1.181 119.306 120.500 -0.022 0.000 2.081 10 R HA -0.079 4.263 4.340 0.004 0.000 0.235 10 R C 2.316 178.606 176.300 -0.016 0.000 1.131 10 R CA 1.759 57.855 56.100 -0.007 0.000 0.960 10 R CB -0.749 29.555 30.300 0.006 0.000 0.856 10 R HN 0.566 nan 8.270 nan 0.000 0.436 11 T N 1.722 116.262 114.554 -0.023 0.000 2.708 11 T HA -0.091 4.261 4.350 0.004 0.000 0.266 11 T C 1.898 176.547 174.700 -0.085 0.000 1.037 11 T CA 1.084 63.163 62.100 -0.035 0.000 1.146 11 T CB -0.164 68.695 68.868 -0.016 0.000 0.865 11 T HN 0.127 nan 8.240 nan 0.000 0.435 12 L N 0.543 121.693 121.223 -0.121 0.000 2.083 12 L HA -0.099 4.244 4.340 0.004 0.000 0.209 12 L C 2.676 179.489 176.870 -0.096 0.000 1.083 12 L CA 1.329 56.088 54.840 -0.135 0.000 0.752 12 L CB -0.490 41.491 42.059 -0.130 0.000 0.899 12 L HN 0.210 nan 8.230 nan 0.000 0.433 13 K N 0.462 120.833 120.400 -0.048 0.000 2.009 13 K HA -0.230 4.093 4.320 0.004 0.000 0.210 13 K C 2.326 178.911 176.600 -0.026 0.000 1.049 13 K CA 1.502 57.778 56.287 -0.019 0.000 0.929 13 K CB -0.057 32.444 32.500 0.002 0.000 0.714 13 K HN 0.028 nan 8.250 nan 0.000 0.440 14 R N 0.220 120.703 120.500 -0.028 0.000 2.127 14 R HA -0.069 4.273 4.340 0.004 0.000 0.238 14 R C 1.861 178.137 176.300 -0.041 0.000 1.134 14 R CA 1.343 57.428 56.100 -0.025 0.000 0.975 14 R CB -0.132 30.157 30.300 -0.018 0.000 0.865 14 R HN 0.226 nan 8.270 nan 0.000 0.447 15 L N -0.621 120.560 121.223 -0.070 0.000 2.599 15 L HA 0.164 4.507 4.340 0.004 0.000 0.230 15 L C 1.006 177.801 176.870 -0.125 0.000 1.141 15 L CA 0.456 55.235 54.840 -0.101 0.000 0.877 15 L CB 0.255 42.235 42.059 -0.132 0.000 1.009 15 L HN 0.476 nan 8.230 nan 0.000 0.447 16 G N -0.595 108.156 108.800 -0.083 0.000 2.160 16 G HA2 -0.278 3.684 3.960 0.004 0.000 0.244 16 G HA3 -0.278 3.684 3.960 0.004 0.000 0.244 16 G C 0.783 175.647 174.900 -0.060 0.000 1.022 16 G CA 0.222 45.294 45.100 -0.047 0.000 0.741 16 G HN 0.134 nan 8.290 nan 0.000 0.508 17 M N 0.039 119.560 119.600 -0.132 0.000 2.447 17 M HA 0.126 4.609 4.480 0.004 0.000 0.264 17 M C 0.925 177.315 176.300 0.150 0.000 1.095 17 M CA 0.252 55.443 55.300 -0.181 0.000 1.125 17 M CB -0.543 31.727 32.600 -0.550 0.000 1.389 17 M HN 0.277 nan 8.290 nan 0.000 0.459 18 D N 1.151 121.629 120.400 0.130 0.000 2.368 18 D HA 0.277 4.920 4.640 0.004 0.000 0.268 18 D C 1.206 177.620 176.300 0.189 0.000 1.298 18 D CA 1.415 55.524 54.000 0.181 0.000 0.938 18 D CB 0.105 40.973 40.800 0.112 0.000 1.101 18 D HN 0.570 nan 8.370 nan 0.000 0.509 19 G N 3.592 112.525 108.800 0.222 0.000 2.159 19 G HA2 -0.342 3.620 3.960 0.004 0.000 0.256 19 G HA3 -0.342 3.620 3.960 0.004 0.000 0.256 19 G C 0.309 175.305 174.900 0.159 0.000 0.977 19 G CA 0.136 45.325 45.100 0.149 0.000 0.652 19 G HN 0.610 nan 8.290 nan 0.000 0.531 20 Y N 2.611 123.018 120.300 0.179 0.000 2.804 20 Y HA 0.252 4.804 4.550 0.004 0.000 0.338 20 Y C 1.668 177.647 175.900 0.132 0.000 1.252 20 Y CA 0.865 59.062 58.100 0.161 0.000 1.576 20 Y CB 0.254 38.826 38.460 0.186 0.000 1.223 20 Y HN 0.380 nan 8.280 nan 0.000 0.536 21 R N 3.733 123.930 120.500 -0.506 0.000 3.741 21 R HA -0.234 4.109 4.340 0.004 0.000 0.292 21 R C 0.995 177.207 176.300 -0.147 0.000 1.176 21 R CA 1.038 56.938 56.100 -0.334 0.000 0.794 21 R CB -2.256 27.862 30.300 -0.303 0.000 1.213 21 R HN 1.436 nan 8.270 nan 0.000 0.494 22 G N -0.385 108.360 108.800 -0.092 0.000 2.141 22 G HA2 -0.301 3.662 3.960 0.004 0.000 0.242 22 G HA3 -0.301 3.662 3.960 0.004 0.000 0.242 22 G C 0.159 175.020 174.900 -0.064 0.000 0.982 22 G CA 0.177 45.239 45.100 -0.063 0.000 0.662 22 G HN 0.373 nan 8.290 nan 0.000 0.527 23 I N 2.550 123.088 120.570 -0.052 0.000 2.307 23 I HA 0.423 4.596 4.170 0.004 0.000 0.289 23 I C 1.133 177.230 176.117 -0.032 0.000 1.021 23 I CA -0.323 60.874 61.300 -0.171 0.000 1.224 23 I CB 1.558 39.260 38.000 -0.497 0.000 1.376 23 I HN 0.311 nan 8.210 nan 0.000 0.470 24 S N 5.624 121.307 115.700 -0.027 0.000 2.573 24 S HA 0.067 4.540 4.470 0.004 0.000 0.277 24 S C 1.080 175.772 174.600 0.154 0.000 1.346 24 S CA -0.558 57.688 58.200 0.076 0.000 1.034 24 S CB 1.011 64.253 63.200 0.070 0.000 0.879 24 S HN 0.623 nan 8.310 nan 0.000 0.528 25 L N 3.099 124.458 121.223 0.226 0.000 2.043 25 L HA -0.045 4.297 4.340 0.004 0.000 0.212 25 L C 2.704 179.720 176.870 0.243 0.000 1.075 25 L CA 2.576 57.587 54.840 0.286 0.000 0.752 25 L CB -1.506 40.658 42.059 0.176 0.000 0.891 25 L HN 0.981 nan 8.230 nan 0.000 0.432 26 A N -0.858 122.070 122.820 0.181 0.000 1.978 26 A HA -0.224 4.099 4.320 0.004 0.000 0.220 26 A C 2.126 179.805 177.584 0.158 0.000 1.170 26 A CA 1.914 54.066 52.037 0.191 0.000 0.636 26 A CB -0.735 18.382 19.000 0.195 0.000 0.810 26 A HN 0.654 nan 8.150 nan 0.000 0.448 27 N N -1.151 117.619 118.700 0.117 0.000 2.171 27 N HA -0.162 4.580 4.740 0.004 0.000 0.184 27 N C 1.623 177.152 175.510 0.031 0.000 1.021 27 N CA 1.428 54.537 53.050 0.098 0.000 0.854 27 N CB -0.339 38.183 38.487 0.058 0.000 0.994 27 N HN 0.777 nan 8.380 nan 0.000 0.426 28 W N 1.262 122.570 121.300 0.013 0.000 2.374 28 W HA 0.041 4.703 4.660 0.004 0.000 0.288 28 W C 2.424 178.965 176.519 0.037 0.000 1.218 28 W CA 0.142 57.461 57.345 -0.042 0.000 1.245 28 W CB -0.130 29.294 29.460 -0.059 0.000 1.126 28 W HN 0.004 nan 8.180 nan 0.000 0.545 29 M N -0.842 118.905 119.600 0.245 0.000 2.132 29 M HA -0.186 4.297 4.480 0.004 0.000 0.263 29 M C 2.239 178.516 176.300 -0.038 0.000 1.065 29 M CA 1.218 56.609 55.300 0.153 0.000 1.122 29 M CB -1.864 30.829 32.600 0.156 0.000 1.365 29 M HN 0.188 nan 8.290 nan 0.000 0.411 30 c N 0.770 119.179 118.600 -0.320 0.000 2.413 30 c HA -0.186 4.387 4.570 0.004 0.000 0.276 30 c C 2.815 176.855 174.090 -0.083 0.000 1.248 30 c CA 1.001 56.954 56.329 -0.626 0.000 1.742 30 c CB -1.288 40.959 42.510 -0.440 0.000 2.017 30 c HN 0.520 nan 8.230 nan 0.000 0.481 31 L N 2.157 123.421 121.223 0.067 0.000 1.955 31 L HA -0.010 4.333 4.340 0.004 0.000 0.213 31 L C 2.736 179.652 176.870 0.077 0.000 1.072 31 L CA 2.901 57.791 54.840 0.084 0.000 0.755 31 L CB -1.122 40.887 42.059 -0.083 0.000 0.888 31 L HN 0.357 nan 8.230 nan 0.000 0.432 32 A N -0.651 122.265 122.820 0.160 0.000 1.948 32 A HA -0.288 4.035 4.320 0.004 0.000 0.220 32 A C 2.455 179.982 177.584 -0.095 0.000 1.177 32 A CA 2.177 54.261 52.037 0.078 0.000 0.636 32 A CB -0.780 18.273 19.000 0.088 0.000 0.815 32 A HN 0.528 nan 8.150 nan 0.000 0.449 33 K N -1.016 119.249 120.400 -0.225 0.000 2.002 33 K HA -0.199 4.124 4.320 0.004 0.000 0.209 33 K C 1.833 178.104 176.600 -0.548 0.000 1.048 33 K CA 1.876 57.721 56.287 -0.737 0.000 0.930 33 K CB -0.369 31.680 32.500 -0.752 0.000 0.714 33 K HN 0.693 nan 8.250 nan 0.000 0.438 34 W N 1.557 122.760 121.300 -0.162 0.000 2.467 34 W HA -0.033 4.628 4.660 0.002 0.000 0.275 34 W C 2.238 178.726 176.519 -0.051 0.000 1.239 34 W CA 0.126 57.418 57.345 -0.088 0.000 1.266 34 W CB 0.170 29.598 29.460 -0.054 0.000 1.112 34 W HN 0.162 nan 8.180 nan 0.000 0.576 35 E N -0.401 119.870 120.200 0.119 0.000 2.060 35 E HA -0.074 4.279 4.350 0.004 0.000 0.189 35 E C 1.927 178.559 176.600 0.053 0.000 0.974 35 E CA 1.688 58.156 56.400 0.114 0.000 0.808 35 E CB -0.515 29.255 29.700 0.116 0.000 0.768 35 E HN 0.290 nan 8.360 nan 0.000 0.453 36 S N -1.703 113.981 115.700 -0.026 0.000 2.733 36 S HA 0.349 4.822 4.470 0.004 0.000 0.247 36 S C 1.345 175.882 174.600 -0.106 0.000 1.043 36 S CA 0.365 58.543 58.200 -0.037 0.000 1.066 36 S CB 1.070 64.256 63.200 -0.024 0.000 1.045 36 S HN 0.267 nan 8.310 nan 0.000 0.586 37 G N 1.490 110.137 108.800 -0.255 0.000 2.198 37 G HA2 -0.345 3.618 3.960 0.004 0.000 0.260 37 G HA3 -0.345 3.618 3.960 0.004 0.000 0.260 37 G C 0.291 175.033 174.900 -0.263 0.000 1.025 37 G CA 0.108 44.986 45.100 -0.370 0.000 0.769 37 G HN 0.948 nan 8.290 nan 0.000 0.507 38 Y N -3.112 117.145 120.300 -0.071 0.000 4.490 38 Y HA -0.248 4.306 4.550 0.005 0.000 0.233 38 Y C 1.037 176.958 175.900 0.034 0.000 1.101 38 Y CA 0.369 58.441 58.100 -0.047 0.000 2.010 38 Y CB -1.803 36.664 38.460 0.012 0.000 1.622 38 Y HN 0.521 nan 8.280 nan 0.000 0.675 39 N N 1.553 120.314 118.700 0.102 0.000 2.414 39 N HA 0.147 4.889 4.740 0.004 0.000 0.256 39 N C 0.991 176.544 175.510 0.072 0.000 1.029 39 N CA 0.523 53.627 53.050 0.090 0.000 0.948 39 N CB 1.261 39.775 38.487 0.046 0.000 1.102 39 N HN 0.280 nan 8.380 nan 0.000 0.496 40 T N 0.927 115.544 114.554 0.104 0.000 3.035 40 T HA -0.118 4.235 4.350 0.004 0.000 0.268 40 T C 1.352 176.097 174.700 0.075 0.000 1.109 40 T CA 0.795 62.942 62.100 0.078 0.000 1.119 40 T CB -0.051 68.887 68.868 0.117 0.000 0.900 40 T HN 0.684 nan 8.240 nan 0.000 0.503 41 R N 1.196 121.738 120.500 0.070 0.000 2.334 41 R HA 0.604 4.947 4.340 0.004 0.000 0.216 41 R C 0.824 177.170 176.300 0.078 0.000 0.905 41 R CA -0.055 56.090 56.100 0.075 0.000 1.064 41 R CB -0.200 30.135 30.300 0.058 0.000 1.046 41 R HN 0.303 nan 8.270 nan 0.000 0.508 42 A N 1.676 124.536 122.820 0.067 0.000 2.511 42 A HA 0.292 4.615 4.320 0.004 0.000 0.242 42 A C 0.152 177.773 177.584 0.062 0.000 1.069 42 A CA 0.530 52.601 52.037 0.056 0.000 0.763 42 A CB 0.201 19.229 19.000 0.045 0.000 1.001 42 A HN 0.559 nan 8.150 nan 0.000 0.498 43 T N -0.321 114.248 114.554 0.026 0.000 2.903 43 T HA 0.628 4.981 4.350 0.004 0.000 0.299 43 T C -0.909 173.772 174.700 -0.032 0.000 1.093 43 T CA -0.875 61.194 62.100 -0.051 0.000 1.002 43 T CB 1.595 70.407 68.868 -0.093 0.000 1.127 43 T HN 0.777 nan 8.240 nan 0.000 0.488 44 N N 0.598 119.261 118.700 -0.062 0.000 2.500 44 N HA 0.338 5.080 4.740 0.004 0.000 0.291 44 N C -1.863 173.654 175.510 0.012 0.000 1.092 44 N CA -0.734 52.318 53.050 0.002 0.000 0.890 44 N CB 1.424 39.923 38.487 0.021 0.000 1.466 44 N HN 0.832 nan 8.380 nan 0.000 0.507 45 Y N 3.209 123.468 120.300 -0.069 0.000 2.316 45 Y HA 0.425 4.977 4.550 0.003 0.000 0.331 45 Y C -0.505 175.380 175.900 -0.026 0.000 1.083 45 Y CA -0.465 57.600 58.100 -0.059 0.000 1.206 45 Y CB 0.738 39.173 38.460 -0.041 0.000 1.195 45 Y HN 0.480 nan 8.280 nan 0.000 0.497 46 N N 5.911 124.198 118.700 -0.688 0.000 2.609 46 N HA 0.206 4.948 4.740 0.004 0.000 0.234 46 N C 0.336 175.339 175.510 -0.844 0.000 1.001 46 N CA 0.233 52.967 53.050 -0.526 0.000 0.926 46 N CB 1.733 40.059 38.487 -0.269 0.000 1.130 46 N HN 0.886 nan 8.380 nan 0.000 0.510 47 A N 2.098 124.521 122.820 -0.662 0.000 2.019 47 A HA -0.066 4.256 4.320 0.004 0.000 0.219 47 A C 2.092 179.551 177.584 -0.208 0.000 1.164 47 A CA 1.804 53.588 52.037 -0.422 0.000 0.644 47 A CB -0.623 18.330 19.000 -0.079 0.000 0.805 47 A HN 0.614 nan 8.150 nan 0.000 0.449 48 G N 0.550 109.244 108.800 -0.177 0.000 2.476 48 G HA2 -0.265 3.698 3.960 0.004 0.000 0.218 48 G HA3 -0.265 3.698 3.960 0.004 0.000 0.218 48 G C 1.064 175.910 174.900 -0.089 0.000 1.164 48 G CA 1.524 46.565 45.100 -0.098 0.000 0.768 48 G HN 0.714 nan 8.290 nan 0.000 0.560 49 D N -1.994 118.330 120.400 -0.127 0.000 2.527 49 D HA 0.079 4.722 4.640 0.004 0.000 0.224 49 D C 1.097 177.341 176.300 -0.093 0.000 1.217 49 D CA -0.411 53.535 54.000 -0.091 0.000 0.819 49 D CB -0.169 40.586 40.800 -0.076 0.000 1.061 49 D HN 0.320 nan 8.370 nan 0.000 0.515 50 R N -0.285 120.129 120.500 -0.144 0.000 3.963 50 R HA -0.139 4.203 4.340 0.004 0.000 0.394 50 R C -0.020 176.295 176.300 0.025 0.000 1.131 50 R CA 1.061 57.147 56.100 -0.023 0.000 1.059 50 R CB -2.758 27.589 30.300 0.078 0.000 1.614 50 R HN 0.488 nan 8.270 nan 0.000 0.546 51 S N -0.739 114.905 115.700 -0.093 0.000 2.718 51 S HA 0.738 5.210 4.470 0.004 0.000 0.300 51 S C 0.124 174.721 174.600 -0.005 0.000 1.117 51 S CA -0.566 57.630 58.200 -0.008 0.000 1.002 51 S CB 2.691 65.859 63.200 -0.053 0.000 1.092 51 S HN 0.100 nan 8.310 nan 0.000 0.542 52 T N 1.423 116.010 114.554 0.055 0.000 2.876 52 T HA 0.506 4.859 4.350 0.004 0.000 0.289 52 T C -1.647 172.960 174.700 -0.156 0.000 1.014 52 T CA -0.736 61.303 62.100 -0.102 0.000 0.986 52 T CB 1.347 70.056 68.868 -0.266 0.000 1.021 52 T HN 0.603 nan 8.240 nan 0.000 0.458 53 D N 1.650 121.937 120.400 -0.187 0.000 2.232 53 D HA 0.405 5.048 4.640 0.004 0.000 0.242 53 D C -0.956 175.273 176.300 -0.118 0.000 1.093 53 D CA 0.025 54.026 54.000 0.001 0.000 0.845 53 D CB 1.019 41.869 40.800 0.082 0.000 1.124 53 D HN 0.439 nan 8.370 nan 0.000 0.467 54 Y N 0.383 120.791 120.300 0.180 0.000 2.425 54 Y HA 0.500 5.053 4.550 0.005 0.000 0.344 54 Y C 1.113 177.100 175.900 0.144 0.000 0.969 54 Y CA -0.415 57.773 58.100 0.146 0.000 1.052 54 Y CB 2.217 40.757 38.460 0.134 0.000 1.215 54 Y HN 0.636 nan 8.280 nan 0.000 0.451 55 G N 1.969 110.922 108.800 0.255 0.000 2.642 55 G HA2 -0.319 3.644 3.960 0.004 0.000 0.231 55 G HA3 -0.319 3.644 3.960 0.004 0.000 0.231 55 G C 0.727 175.664 174.900 0.062 0.000 1.338 55 G CA 0.047 45.235 45.100 0.146 0.000 0.883 55 G HN 0.860 nan 8.290 nan 0.000 0.570 56 I N -0.470 120.057 120.570 -0.072 0.000 2.248 56 I HA -0.070 4.103 4.170 0.004 0.000 0.248 56 I C 2.171 178.096 176.117 -0.319 0.000 1.107 56 I CA 2.204 63.338 61.300 -0.278 0.000 1.373 56 I CB -0.157 37.535 38.000 -0.514 0.000 1.055 56 I HN 0.409 nan 8.210 nan 0.000 0.418 57 F N 0.088 120.061 119.950 0.039 0.000 2.695 57 F HA 0.180 4.710 4.527 0.005 0.000 0.303 57 F C 0.564 176.488 175.800 0.207 0.000 1.091 57 F CA -0.479 57.526 58.000 0.008 0.000 1.300 57 F CB 0.233 39.233 39.000 0.001 0.000 1.071 57 F HN -0.031 nan 8.300 nan 0.000 0.578 58 Q N 1.509 121.518 119.800 0.349 0.000 2.447 58 Q HA -0.205 4.138 4.340 0.004 0.000 0.348 58 Q C -0.339 175.960 176.000 0.499 0.000 1.421 58 Q CA 0.679 56.698 55.803 0.361 0.000 0.978 58 Q CB -1.716 27.203 28.738 0.302 0.000 1.191 58 Q HN 0.523 nan 8.270 nan 0.000 0.371 59 I N 1.273 122.127 120.570 0.474 0.000 2.416 59 I HA 0.072 4.244 4.170 0.004 0.000 0.288 59 I C 1.255 177.639 176.117 0.445 0.000 1.051 59 I CA -0.015 61.549 61.300 0.440 0.000 1.375 59 I CB 0.583 38.808 38.000 0.375 0.000 1.407 59 I HN 0.196 nan 8.210 nan 0.000 0.516 60 N N 3.970 122.945 118.700 0.459 0.000 2.514 60 N HA 0.009 4.752 4.740 0.004 0.000 0.277 60 N C 1.010 176.736 175.510 0.361 0.000 1.126 60 N CA -0.099 53.184 53.050 0.389 0.000 0.978 60 N CB 1.302 39.980 38.487 0.317 0.000 1.106 60 N HN 0.696 nan 8.380 nan 0.000 0.461 61 S N 3.140 119.010 115.700 0.284 0.000 2.555 61 S HA -0.090 4.383 4.470 0.004 0.000 0.230 61 S C 1.687 176.265 174.600 -0.038 0.000 0.978 61 S CA 0.317 58.634 58.200 0.195 0.000 0.934 61 S CB -0.001 63.378 63.200 0.298 0.000 0.766 61 S HN 0.699 nan 8.310 nan 0.000 0.533 62 R N 0.120 120.488 120.500 -0.220 0.000 2.115 62 R HA -0.017 4.325 4.340 0.004 0.000 0.230 62 R C 1.063 176.883 176.300 -0.800 0.000 1.111 62 R CA 1.658 57.399 56.100 -0.599 0.000 0.976 62 R CB -0.154 29.523 30.300 -1.040 0.000 0.870 62 R HN 0.647 nan 8.270 nan 0.000 0.445 63 Y N -3.839 116.252 120.300 -0.348 0.000 2.585 63 Y HA 0.183 4.736 4.550 0.004 0.000 0.272 63 Y C 1.228 176.621 175.900 -0.844 0.000 1.119 63 Y CA -0.602 57.056 58.100 -0.736 0.000 1.255 63 Y CB -0.036 37.654 38.460 -1.283 0.000 1.284 63 Y HN -0.005 nan 8.280 nan 0.000 0.499 64 W N 0.374 121.749 121.300 0.124 0.000 2.683 64 W HA 0.269 4.931 4.660 0.004 0.000 0.267 64 W C 0.560 177.081 176.519 0.003 0.000 1.243 64 W CA -0.021 57.352 57.345 0.047 0.000 1.380 64 W CB 0.087 29.585 29.460 0.064 0.000 1.063 64 W HN 0.010 nan 8.180 nan 0.000 0.599 65 c N -0.376 118.338 118.600 0.190 0.000 2.971 65 c HA 0.649 5.222 4.570 0.004 0.000 0.310 65 c C -0.499 173.603 174.090 0.020 0.000 1.285 65 c CA -1.397 54.981 56.329 0.082 0.000 1.593 65 c CB 0.971 43.510 42.510 0.048 0.000 2.076 65 c HN 0.166 nan 8.230 nan 0.000 0.472 66 N N 1.055 119.749 118.700 -0.010 0.000 2.422 66 N HA 0.411 5.153 4.740 0.004 0.000 0.266 66 N C 0.203 175.690 175.510 -0.039 0.000 1.007 66 N CA -0.061 52.981 53.050 -0.014 0.000 0.941 66 N CB 1.011 39.499 38.487 0.001 0.000 1.115 66 N HN 0.866 nan 8.380 nan 0.000 0.492 67 D N 2.186 122.585 120.400 -0.003 0.000 2.433 67 D HA 0.204 4.847 4.640 0.004 0.000 0.211 67 D C 1.212 177.533 176.300 0.034 0.000 1.114 67 D CA 0.402 54.412 54.000 0.016 0.000 0.837 67 D CB -0.205 40.665 40.800 0.116 0.000 0.984 67 D HN 0.672 nan 8.370 nan 0.000 0.505 68 G N 2.310 111.123 108.800 0.022 0.000 2.708 68 G HA2 -0.461 3.502 3.960 0.004 0.000 0.229 68 G HA3 -0.461 3.502 3.960 0.004 0.000 0.229 68 G C 1.121 176.038 174.900 0.028 0.000 1.236 68 G CA 0.699 45.811 45.100 0.020 0.000 0.749 68 G HN 0.614 nan 8.290 nan 0.000 0.515 69 K N 0.700 121.129 120.400 0.048 0.000 2.404 69 K HA 0.371 4.694 4.320 0.004 0.000 0.194 69 K C 0.183 176.819 176.600 0.060 0.000 1.023 69 K CA 0.823 57.141 56.287 0.051 0.000 1.094 69 K CB 0.249 32.782 32.500 0.056 0.000 0.841 69 K HN 0.302 nan 8.250 nan 0.000 0.523 70 T N 4.225 118.810 114.554 0.052 0.000 2.771 70 T HA 0.268 4.621 4.350 0.004 0.000 0.291 70 T C -2.558 172.138 174.700 -0.008 0.000 0.954 70 T CA -1.549 60.570 62.100 0.033 0.000 1.045 70 T CB 1.319 70.198 68.868 0.018 0.000 0.917 70 T HN 0.101 nan 8.240 nan 0.000 0.484 71 P HA 0.290 nan 4.420 nan 0.000 0.271 71 P C 0.975 178.241 177.300 -0.057 0.000 1.216 71 P CA 0.174 63.259 63.100 -0.025 0.000 0.771 71 P CB 0.385 32.077 31.700 -0.015 0.000 0.864 72 G N 1.465 110.234 108.800 -0.051 0.000 2.179 72 G HA2 -0.119 3.844 3.960 0.004 0.000 0.257 72 G HA3 -0.119 3.844 3.960 0.004 0.000 0.257 72 G C 0.434 175.271 174.900 -0.105 0.000 1.010 72 G CA 0.166 45.227 45.100 -0.065 0.000 0.736 72 G HN 0.877 nan 8.290 nan 0.000 0.513 73 A N -1.214 121.538 122.820 -0.114 0.000 2.257 73 A HA 0.957 5.279 4.320 0.004 0.000 0.289 73 A C 0.703 178.213 177.584 -0.124 0.000 1.095 73 A CA 0.183 52.117 52.037 -0.172 0.000 0.836 73 A CB 1.316 20.207 19.000 -0.181 0.000 1.111 73 A HN 1.825 nan 8.150 nan 0.000 0.497 74 V N -1.580 118.239 119.914 -0.158 0.000 3.113 74 V HA 0.752 4.875 4.120 0.004 0.000 0.316 74 V C -0.436 175.588 176.094 -0.116 0.000 1.125 74 V CA -0.852 61.383 62.300 -0.109 0.000 1.026 74 V CB 2.004 33.770 31.823 -0.095 0.000 1.080 74 V HN 0.835 nan 8.190 nan 0.000 0.444 75 N N 0.493 119.148 118.700 -0.076 0.000 2.791 75 N HA 0.522 5.264 4.740 0.004 0.000 0.265 75 N C 0.631 176.055 175.510 -0.143 0.000 1.580 75 N CA 0.182 53.197 53.050 -0.059 0.000 0.809 75 N CB 0.969 39.462 38.487 0.011 0.000 1.178 75 N HN 1.008 nan 8.380 nan 0.000 0.499 76 A N 0.432 123.148 122.820 -0.173 0.000 1.940 76 A HA -0.142 4.181 4.320 0.004 0.000 0.219 76 A C 1.842 179.178 177.584 -0.414 0.000 1.176 76 A CA 1.379 53.289 52.037 -0.212 0.000 0.631 76 A CB -0.593 18.338 19.000 -0.115 0.000 0.814 76 A HN 0.657 nan 8.150 nan 0.000 0.446 77 c N -1.663 116.842 118.600 -0.158 0.000 2.576 77 c HA 0.239 4.812 4.570 0.004 0.000 0.267 77 c C 0.615 174.590 174.090 -0.193 0.000 1.364 77 c CA 0.171 56.426 56.329 -0.123 0.000 1.723 77 c CB -2.208 40.356 42.510 0.091 0.000 1.778 77 c HN 0.809 nan 8.230 nan 0.000 0.572 78 H N -1.091 118.034 119.070 0.091 0.000 2.692 78 H HA -0.151 4.408 4.556 0.005 0.000 0.316 78 H C -0.326 175.027 175.328 0.043 0.000 1.176 78 H CA 0.290 56.370 56.048 0.054 0.000 1.142 78 H CB -1.747 28.041 29.762 0.044 0.000 1.475 78 H HN 0.471 nan 8.280 nan 0.000 0.423 79 L N -0.239 121.039 121.223 0.091 0.000 2.376 79 L HA 0.472 4.815 4.340 0.004 0.000 0.258 79 L C 0.319 177.200 176.870 0.019 0.000 1.013 79 L CA -0.975 53.900 54.840 0.059 0.000 0.822 79 L CB 2.168 44.253 42.059 0.043 0.000 1.388 79 L HN 0.227 nan 8.230 nan 0.000 0.413 80 S N -0.399 115.298 115.700 -0.005 0.000 2.565 80 S HA 0.091 4.564 4.470 0.004 0.000 0.274 80 S C 1.101 175.633 174.600 -0.113 0.000 1.309 80 S CA -0.674 57.498 58.200 -0.048 0.000 1.043 80 S CB 1.149 64.326 63.200 -0.040 0.000 0.939 80 S HN 0.715 nan 8.310 nan 0.000 0.504 81 c N 3.407 121.862 118.600 -0.241 0.000 2.410 81 c HA -0.048 4.525 4.570 0.004 0.000 0.281 81 c C 3.071 176.899 174.090 -0.437 0.000 1.318 81 c CA 1.172 57.187 56.329 -0.525 0.000 1.776 81 c CB -1.948 39.825 42.510 -1.228 0.000 1.942 81 c HN 1.016 nan 8.230 nan 0.000 0.508 82 S N 0.918 116.468 115.700 -0.249 0.000 2.383 82 S HA -0.174 4.299 4.470 0.004 0.000 0.229 82 S C 2.035 176.604 174.600 -0.052 0.000 1.030 82 S CA 1.568 59.703 58.200 -0.109 0.000 1.002 82 S CB -0.292 62.873 63.200 -0.057 0.000 0.829 82 S HN 0.656 nan 8.310 nan 0.000 0.467 83 A N 0.930 123.721 122.820 -0.048 0.000 2.076 83 A HA 0.070 4.393 4.320 0.004 0.000 0.220 83 A C 1.851 179.443 177.584 0.012 0.000 1.160 83 A CA 1.177 53.209 52.037 -0.008 0.000 0.653 83 A CB -0.580 18.420 19.000 0.001 0.000 0.801 83 A HN 0.620 nan 8.150 nan 0.000 0.455 84 L N -0.930 120.300 121.223 0.012 0.000 2.612 84 L HA 0.180 4.523 4.340 0.004 0.000 0.230 84 L C 0.916 177.841 176.870 0.092 0.000 1.140 84 L CA 0.008 54.889 54.840 0.067 0.000 0.896 84 L CB -0.088 42.043 42.059 0.120 0.000 1.065 84 L HN 0.312 nan 8.230 nan 0.000 0.447 85 L N -1.074 120.192 121.223 0.072 0.000 2.808 85 L HA 0.218 4.561 4.340 0.004 0.000 0.246 85 L C 0.638 177.545 176.870 0.062 0.000 1.153 85 L CA -0.143 54.752 54.840 0.090 0.000 0.956 85 L CB 0.185 42.312 42.059 0.114 0.000 1.270 85 L HN 0.291 nan 8.230 nan 0.000 0.528 86 Q N 0.182 120.012 119.800 0.049 0.000 2.382 86 Q HA 0.034 4.376 4.340 0.004 0.000 0.229 86 Q C 0.110 176.140 176.000 0.049 0.000 1.006 86 Q CA -0.428 55.398 55.803 0.039 0.000 0.916 86 Q CB 1.173 29.930 28.738 0.031 0.000 1.235 86 Q HN 0.020 nan 8.270 nan 0.000 0.512 87 D N 0.191 120.613 120.400 0.038 0.000 2.269 87 D HA -0.080 4.563 4.640 0.004 0.000 0.208 87 D C 0.160 176.509 176.300 0.082 0.000 0.963 87 D CA 0.730 54.755 54.000 0.041 0.000 0.864 87 D CB 0.081 40.875 40.800 -0.010 0.000 0.936 87 D HN 0.379 nan 8.370 nan 0.000 0.505 88 N N 1.235 119.975 118.700 0.066 0.000 2.499 88 N HA 0.056 4.799 4.740 0.004 0.000 0.281 88 N C 0.579 176.131 175.510 0.070 0.000 1.098 88 N CA -0.218 52.878 53.050 0.076 0.000 0.979 88 N CB 1.313 39.824 38.487 0.040 0.000 1.121 88 N HN 0.012 nan 8.380 nan 0.000 0.466 89 I N 0.532 121.138 120.570 0.059 0.000 3.889 89 I HA 0.319 4.492 4.170 0.004 0.000 0.332 89 I C 1.394 177.499 176.117 -0.019 0.000 1.493 89 I CA -0.571 60.723 61.300 -0.010 0.000 1.158 89 I CB 0.182 38.111 38.000 -0.119 0.000 1.117 89 I HN 0.378 nan 8.210 nan 0.000 0.411 90 A N 1.697 124.513 122.820 -0.006 0.000 1.908 90 A HA -0.184 4.138 4.320 0.004 0.000 0.218 90 A C 1.951 179.524 177.584 -0.017 0.000 1.181 90 A CA 2.097 54.123 52.037 -0.019 0.000 0.627 90 A CB -0.474 18.519 19.000 -0.011 0.000 0.818 90 A HN 0.515 nan 8.150 nan 0.000 0.445 91 D N 0.078 120.481 120.400 0.004 0.000 2.149 91 D HA -0.105 4.538 4.640 0.004 0.000 0.201 91 D C 1.328 177.647 176.300 0.031 0.000 0.972 91 D CA 1.583 55.593 54.000 0.016 0.000 0.835 91 D CB -0.505 40.310 40.800 0.026 0.000 0.966 91 D HN 0.508 nan 8.370 nan 0.000 0.476 92 D N 0.396 120.828 120.400 0.054 0.000 2.117 92 D HA -0.112 4.530 4.640 0.004 0.000 0.197 92 D C 2.228 178.617 176.300 0.148 0.000 0.987 92 D CA 0.473 54.555 54.000 0.137 0.000 0.829 92 D CB -0.194 40.680 40.800 0.125 0.000 0.961 92 D HN 0.033 nan 8.370 nan 0.000 0.460 93 V N 0.863 120.802 119.914 0.042 0.000 2.307 93 V HA -0.201 3.922 4.120 0.004 0.000 0.245 93 V C 2.372 178.337 176.094 -0.214 0.000 1.045 93 V CA 1.815 64.043 62.300 -0.119 0.000 1.024 93 V CB -0.734 30.992 31.823 -0.161 0.000 0.651 93 V HN 0.269 nan 8.190 nan 0.000 0.449 94 A N -1.561 121.180 122.820 -0.131 0.000 2.015 94 A HA -0.255 4.067 4.320 0.004 0.000 0.219 94 A C 2.345 179.863 177.584 -0.110 0.000 1.163 94 A CA 1.896 53.852 52.037 -0.134 0.000 0.646 94 A CB -0.961 18.000 19.000 -0.065 0.000 0.806 94 A HN 0.608 nan 8.150 nan 0.000 0.448 95 c N -1.072 117.489 118.600 -0.065 0.000 2.475 95 c HA 0.281 4.854 4.570 0.004 0.000 0.279 95 c C 3.129 177.134 174.090 -0.142 0.000 1.322 95 c CA 0.877 57.177 56.329 -0.048 0.000 1.734 95 c CB -1.142 41.387 42.510 0.032 0.000 2.005 95 c HN 0.667 nan 8.230 nan 0.000 0.495 96 A N 0.241 122.969 122.820 -0.154 0.000 1.972 96 A HA -0.155 4.168 4.320 0.004 0.000 0.219 96 A C 2.172 179.655 177.584 -0.168 0.000 1.169 96 A CA 1.618 53.546 52.037 -0.181 0.000 0.635 96 A CB -0.522 18.188 19.000 -0.483 0.000 0.810 96 A HN 0.752 nan 8.150 nan 0.000 0.446 97 K N -0.830 119.391 120.400 -0.298 0.000 2.097 97 K HA -0.153 4.170 4.320 0.004 0.000 0.205 97 K C 2.293 178.906 176.600 0.020 0.000 1.050 97 K CA 1.463 57.588 56.287 -0.270 0.000 0.938 97 K CB -0.103 32.005 32.500 -0.653 0.000 0.718 97 K HN 0.386 nan 8.250 nan 0.000 0.442 98 R N 1.202 121.664 120.500 -0.064 0.000 2.075 98 R HA -0.084 4.259 4.340 0.004 0.000 0.232 98 R C 1.830 178.060 176.300 -0.116 0.000 1.126 98 R CA 1.299 57.394 56.100 -0.009 0.000 0.963 98 R CB -0.695 29.619 30.300 0.023 0.000 0.858 98 R HN -0.066 nan 8.270 nan 0.000 0.435 99 V N 0.846 120.484 119.914 -0.460 0.000 2.255 99 V HA -0.251 3.871 4.120 0.004 0.000 0.247 99 V C 2.309 178.218 176.094 -0.309 0.000 1.051 99 V CA 1.951 63.718 62.300 -0.888 0.000 1.018 99 V CB -0.713 30.383 31.823 -1.213 0.000 0.641 99 V HN 0.481 nan 8.190 nan 0.000 0.445 100 V N -1.247 118.623 119.914 -0.074 0.000 3.241 100 V HA -0.070 4.053 4.120 0.004 0.000 0.269 100 V C 2.156 178.274 176.094 0.041 0.000 1.151 100 V CA 1.393 63.708 62.300 0.025 0.000 1.158 100 V CB -1.023 30.887 31.823 0.144 0.000 0.764 100 V HN 0.437 nan 8.190 nan 0.000 0.508 101 R N 0.434 120.977 120.500 0.071 0.000 2.307 101 R HA 0.100 4.443 4.340 0.004 0.000 0.199 101 R C 0.064 176.388 176.300 0.041 0.000 1.000 101 R CA 0.402 56.541 56.100 0.065 0.000 1.023 101 R CB -0.137 30.227 30.300 0.106 0.000 0.908 101 R HN 0.559 nan 8.270 nan 0.000 0.473 102 D N -0.267 120.157 120.400 0.040 0.000 2.294 102 D HA 0.123 4.765 4.640 0.004 0.000 0.250 102 D C -1.412 174.882 176.300 -0.009 0.000 1.058 102 D CA -2.251 51.771 54.000 0.037 0.000 0.950 102 D CB 1.147 41.989 40.800 0.069 0.000 1.158 102 D HN -0.229 nan 8.370 nan 0.000 0.453 103 P HA -0.238 nan 4.420 nan 0.000 0.219 103 P C 1.069 178.341 177.300 -0.047 0.000 1.161 103 P CA 1.581 64.662 63.100 -0.032 0.000 0.909 103 P CB 0.267 31.951 31.700 -0.028 0.000 0.793 104 Q N -0.939 118.829 119.800 -0.053 0.000 2.234 104 Q HA -0.047 4.295 4.340 0.004 0.000 0.206 104 Q C 1.480 177.417 176.000 -0.104 0.000 0.980 104 Q CA 1.108 56.869 55.803 -0.069 0.000 0.869 104 Q CB -0.603 28.089 28.738 -0.077 0.000 0.912 104 Q HN 0.327 nan 8.270 nan 0.000 0.436 105 G N 1.044 109.778 108.800 -0.109 0.000 2.566 105 G HA2 -0.374 3.589 3.960 0.004 0.000 0.280 105 G HA3 -0.374 3.589 3.960 0.004 0.000 0.280 105 G C 0.497 175.276 174.900 -0.200 0.000 1.225 105 G CA 0.142 45.153 45.100 -0.149 0.000 0.966 105 G HN 0.366 nan 8.290 nan 0.000 0.560 106 I N 1.404 121.757 120.570 -0.360 0.000 2.530 106 I HA -0.056 4.117 4.170 0.004 0.000 0.257 106 I C 2.656 178.562 176.117 -0.351 0.000 1.179 106 I CA 2.126 63.113 61.300 -0.522 0.000 1.440 106 I CB -0.195 37.067 38.000 -1.230 0.000 1.087 106 I HN 0.498 nan 8.210 nan 0.000 0.440 107 R N 0.256 120.598 120.500 -0.264 0.000 2.285 107 R HA -0.007 4.335 4.340 0.004 0.000 0.213 107 R C 2.214 178.534 176.300 0.032 0.000 1.068 107 R CA 0.837 56.935 56.100 -0.002 0.000 1.004 107 R CB -0.443 29.871 30.300 0.024 0.000 0.873 107 R HN 0.455 nan 8.270 nan 0.000 0.467 108 A N 0.312 123.087 122.820 -0.075 0.000 2.070 108 A HA -0.126 4.197 4.320 0.004 0.000 0.220 108 A C 0.240 177.732 177.584 -0.155 0.000 1.159 108 A CA 0.589 52.517 52.037 -0.181 0.000 0.656 108 A CB -0.128 18.618 19.000 -0.423 0.000 0.800 108 A HN 0.285 nan 8.150 nan 0.000 0.453 109 W N -0.375 120.938 121.300 0.021 0.000 2.291 109 W HA 0.353 5.016 4.660 0.004 0.000 0.312 109 W C 1.030 177.631 176.519 0.138 0.000 1.061 109 W CA -0.767 56.632 57.345 0.089 0.000 1.296 109 W CB 1.365 30.884 29.460 0.100 0.000 1.223 109 W HN 0.011 nan 8.180 nan 0.000 0.421 110 V N 5.015 125.101 119.914 0.286 0.000 2.490 110 V HA -0.273 3.850 4.120 0.004 0.000 0.250 110 V C 2.010 178.218 176.094 0.191 0.000 1.061 110 V CA 2.835 65.256 62.300 0.202 0.000 1.064 110 V CB -0.310 31.584 31.823 0.119 0.000 0.670 110 V HN 0.613 nan 8.190 nan 0.000 0.461 111 A N -1.240 121.714 122.820 0.223 0.000 2.019 111 A HA -0.253 4.069 4.320 0.004 0.000 0.219 111 A C 1.887 179.526 177.584 0.092 0.000 1.164 111 A CA 1.683 53.792 52.037 0.120 0.000 0.644 111 A CB -0.974 18.127 19.000 0.168 0.000 0.805 111 A HN 0.881 nan 8.150 nan 0.000 0.449 112 W N 0.769 122.100 121.300 0.051 0.000 2.381 112 W HA -0.151 4.511 4.660 0.005 0.000 0.301 112 W C 2.281 178.777 176.519 -0.038 0.000 1.205 112 W CA 1.819 59.160 57.345 -0.007 0.000 1.285 112 W CB -0.090 29.378 29.460 0.012 0.000 1.133 112 W HN 0.246 nan 8.180 nan 0.000 0.521 113 R N -0.029 120.527 120.500 0.093 0.000 2.073 113 R HA -0.167 4.176 4.340 0.004 0.000 0.234 113 R C 1.911 178.071 176.300 -0.235 0.000 1.134 113 R CA 1.739 57.776 56.100 -0.104 0.000 0.952 113 R CB -0.821 29.524 30.300 0.075 0.000 0.850 113 R HN 0.214 nan 8.270 nan 0.000 0.433 114 N N 0.291 118.888 118.700 -0.172 0.000 2.142 114 N HA -0.107 4.636 4.740 0.004 0.000 0.186 114 N C 1.584 176.891 175.510 -0.339 0.000 1.023 114 N CA 1.192 54.112 53.050 -0.217 0.000 0.852 114 N CB -0.027 38.351 38.487 -0.181 0.000 0.998 114 N HN 0.191 nan 8.380 nan 0.000 0.424 115 R N -0.902 119.337 120.500 -0.434 0.000 2.279 115 R HA 0.302 4.645 4.340 0.004 0.000 0.195 115 R C 1.282 177.317 176.300 -0.442 0.000 0.905 115 R CA 0.223 55.969 56.100 -0.591 0.000 1.044 115 R CB 0.035 29.721 30.300 -1.023 0.000 1.056 115 R HN 0.271 nan 8.270 nan 0.000 0.535 116 c N 0.107 118.375 118.600 -0.553 0.000 2.735 116 c HA 0.175 4.748 4.570 0.004 0.000 0.444 116 c C 1.268 174.890 174.090 -0.780 0.000 1.331 116 c CA -0.469 55.507 56.329 -0.589 0.000 2.225 116 c CB 0.097 42.144 42.510 -0.773 0.000 2.917 116 c HN 0.397 nan 8.230 nan 0.000 0.567 117 Q N 2.080 121.151 119.800 -1.215 0.000 2.315 117 Q HA 0.011 4.353 4.340 0.004 0.000 0.289 117 Q C -0.086 175.669 176.000 -0.409 0.000 1.044 117 Q CA 0.944 56.163 55.803 -0.973 0.000 0.920 117 Q CB -0.034 28.085 28.738 -1.031 0.000 1.214 117 Q HN 0.678 nan 8.270 nan 0.000 0.392 118 N N 1.348 119.908 118.700 -0.234 0.000 2.741 118 N HA -0.219 4.524 4.740 0.004 0.000 0.250 118 N C -1.158 174.292 175.510 -0.102 0.000 1.115 118 N CA 0.893 53.870 53.050 -0.121 0.000 0.724 118 N CB -0.461 37.967 38.487 -0.098 0.000 1.090 118 N HN 0.571 nan 8.380 nan 0.000 0.558 119 R N 0.024 120.462 120.500 -0.103 0.000 2.919 119 R HA 0.334 4.677 4.340 0.004 0.000 0.260 119 R C -0.751 175.551 176.300 0.003 0.000 1.067 119 R CA -0.881 55.190 56.100 -0.049 0.000 1.003 119 R CB 0.721 30.996 30.300 -0.042 0.000 1.192 119 R HN -0.027 nan 8.270 nan 0.000 0.488 120 D N 1.844 122.259 120.400 0.024 0.000 2.374 120 D HA 0.065 4.708 4.640 0.004 0.000 0.240 120 D C 0.869 177.225 176.300 0.093 0.000 1.229 120 D CA -0.170 53.855 54.000 0.043 0.000 0.895 120 D CB 0.891 41.704 40.800 0.022 0.000 1.046 120 D HN 0.378 nan 8.370 nan 0.000 0.498 121 V N 1.994 121.998 119.914 0.150 0.000 3.596 121 V HA 0.169 4.291 4.120 0.004 0.000 0.289 121 V C 1.865 178.126 176.094 0.279 0.000 1.336 121 V CA -0.055 62.434 62.300 0.315 0.000 1.137 121 V CB -0.525 31.499 31.823 0.336 0.000 0.966 121 V HN 0.315 nan 8.190 nan 0.000 0.428 122 R N 1.997 122.577 120.500 0.134 0.000 2.127 122 R HA -0.218 4.125 4.340 0.004 0.000 0.238 122 R C 2.341 178.676 176.300 0.057 0.000 1.134 122 R CA 2.030 58.188 56.100 0.098 0.000 0.975 122 R CB -0.487 29.846 30.300 0.055 0.000 0.865 122 R HN 0.861 nan 8.270 nan 0.000 0.447 123 Q N -0.088 119.692 119.800 -0.034 0.000 2.234 123 Q HA -0.208 4.135 4.340 0.004 0.000 0.206 123 Q C 1.107 177.015 176.000 -0.154 0.000 0.980 123 Q CA 1.655 57.369 55.803 -0.149 0.000 0.869 123 Q CB -0.528 28.014 28.738 -0.328 0.000 0.912 123 Q HN 0.475 nan 8.270 nan 0.000 0.436 124 Y N 1.115 121.462 120.300 0.078 0.000 2.421 124 Y HA -0.050 4.502 4.550 0.003 0.000 0.292 124 Y C 2.063 178.001 175.900 0.064 0.000 1.136 124 Y CA 0.976 59.132 58.100 0.093 0.000 1.255 124 Y CB 0.334 38.875 38.460 0.135 0.000 0.991 124 Y HN 0.203 nan 8.280 nan 0.000 0.552 125 V N -2.099 117.918 119.914 0.171 0.000 3.380 125 V HA 0.159 4.281 4.120 0.004 0.000 0.307 125 V C 0.282 176.413 176.094 0.061 0.000 1.434 125 V CA -0.617 61.748 62.300 0.107 0.000 1.075 125 V CB -0.860 31.030 31.823 0.111 0.000 0.954 125 V HN 0.260 nan 8.190 nan 0.000 0.444 126 Q N 1.207 121.032 119.800 0.042 0.000 2.364 126 Q HA 0.484 4.826 4.340 0.004 0.000 0.267 126 Q C 1.054 177.064 176.000 0.016 0.000 0.999 126 Q CA 0.390 56.206 55.803 0.023 0.000 0.886 126 Q CB 0.699 29.440 28.738 0.005 0.000 1.243 126 Q HN 0.939 nan 8.270 nan 0.000 0.415 127 G N 1.724 110.533 108.800 0.015 0.000 2.166 127 G HA2 -0.317 3.645 3.960 0.004 0.000 0.260 127 G HA3 -0.317 3.645 3.960 0.004 0.000 0.260 127 G C 0.421 175.328 174.900 0.012 0.000 0.986 127 G CA 0.216 45.322 45.100 0.011 0.000 0.683 127 G HN 0.765 nan 8.290 nan 0.000 0.527 128 c N 0.193 118.803 118.600 0.016 0.000 2.697 128 c HA 0.555 5.128 4.570 0.004 0.000 0.267 128 c C 2.279 176.376 174.090 0.013 0.000 1.278 128 c CA 0.414 56.751 56.329 0.013 0.000 1.708 128 c CB -0.880 41.639 42.510 0.013 0.000 1.860 128 c HN 2.046 nan 8.230 nan 0.000 0.589 129 G N 1.361 110.170 108.800 0.015 0.000 2.160 129 G HA2 -0.155 3.807 3.960 0.004 0.000 0.244 129 G HA3 -0.155 3.807 3.960 0.004 0.000 0.244 129 G C 0.028 174.938 174.900 0.017 0.000 1.022 129 G CA 0.617 45.726 45.100 0.014 0.000 0.741 129 G HN 0.951 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.927 119.914 0.022 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 31.840 31.823 0.029 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556