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 1eq5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RNPQGIRAWV 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 0.000 176.584 176.600 -0.027 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.091 0.000 0.838 1 K CB 0.000 32.364 32.500 -0.227 0.000 1.064 2 V N 5.352 125.244 119.914 -0.037 0.000 2.328 2 V HA 0.401 4.523 4.120 0.005 0.000 0.278 2 V C -0.223 175.905 176.094 0.057 0.000 1.021 2 V CA -0.545 61.796 62.300 0.069 0.000 0.838 2 V CB 0.271 32.125 31.823 0.052 0.000 0.999 2 V HN 0.566 nan 8.190 nan 0.000 0.447 3 F N 2.658 122.621 119.950 0.021 0.000 2.450 3 F HA 0.255 4.784 4.527 0.004 0.000 0.339 3 F C 1.263 177.046 175.800 -0.029 0.000 1.146 3 F CA 0.016 57.990 58.000 -0.043 0.000 1.267 3 F CB 0.662 39.575 39.000 -0.145 0.000 1.178 3 F HN 0.437 nan 8.300 nan 0.000 0.585 4 E N 2.114 122.392 120.200 0.129 0.000 2.313 4 E HA 0.131 4.484 4.350 0.005 0.000 0.272 4 E C 0.927 177.501 176.600 -0.043 0.000 1.038 4 E CA -0.489 55.952 56.400 0.068 0.000 0.863 4 E CB 1.272 30.993 29.700 0.035 0.000 1.060 4 E HN 0.610 nan 8.360 nan 0.000 0.402 5 R N 1.706 122.168 120.500 -0.064 0.000 2.154 5 R HA -0.250 4.093 4.340 0.005 0.000 0.236 5 R C 1.898 178.105 176.300 -0.155 0.000 1.121 5 R CA 2.658 58.641 56.100 -0.196 0.000 0.915 5 R CB -0.563 29.769 30.300 0.053 0.000 0.856 5 R HN 0.649 nan 8.270 nan 0.000 0.431 6 c N 0.501 119.074 118.600 -0.045 0.000 2.422 6 c HA -0.051 4.521 4.570 0.005 0.000 0.279 6 c C 2.571 176.648 174.090 -0.021 0.000 1.305 6 c CA 0.850 57.164 56.329 -0.024 0.000 1.757 6 c CB -0.976 41.535 42.510 0.002 0.000 1.962 6 c HN 0.676 nan 8.230 nan 0.000 0.499 7 E N 0.662 120.864 120.200 0.004 0.000 2.038 7 E HA -0.261 4.092 4.350 0.005 0.000 0.195 7 E C 2.061 178.705 176.600 0.074 0.000 1.000 7 E CA 1.343 57.784 56.400 0.067 0.000 0.803 7 E CB -0.228 29.541 29.700 0.115 0.000 0.750 7 E HN 0.500 nan 8.360 nan 0.000 0.448 8 L N 1.008 122.216 121.223 -0.026 0.000 2.017 8 L HA -0.107 4.236 4.340 0.005 0.000 0.208 8 L C 2.342 179.061 176.870 -0.252 0.000 1.073 8 L CA 2.273 56.914 54.840 -0.332 0.000 0.745 8 L CB -0.881 40.793 42.059 -0.642 0.000 0.894 8 L HN 0.203 nan 8.230 nan 0.000 0.432 9 A N -0.284 122.437 122.820 -0.164 0.000 1.892 9 A HA -0.272 4.050 4.320 0.005 0.000 0.218 9 A C 2.440 179.992 177.584 -0.053 0.000 1.188 9 A CA 2.183 54.173 52.037 -0.079 0.000 0.631 9 A CB -0.613 18.373 19.000 -0.024 0.000 0.822 9 A HN 0.542 nan 8.150 nan 0.000 0.447 10 R N -1.303 119.175 120.500 -0.037 0.000 2.092 10 R HA -0.055 4.287 4.340 0.005 0.000 0.231 10 R C 2.282 178.564 176.300 -0.030 0.000 1.119 10 R CA 1.585 57.674 56.100 -0.018 0.000 0.970 10 R CB -0.663 29.637 30.300 0.000 0.000 0.864 10 R HN 0.543 nan 8.270 nan 0.000 0.440 11 T N 1.734 116.261 114.554 -0.044 0.000 2.684 11 T HA -0.107 4.245 4.350 0.005 0.000 0.267 11 T C 1.867 176.501 174.700 -0.109 0.000 1.036 11 T CA 1.139 63.206 62.100 -0.055 0.000 1.148 11 T CB -0.134 68.700 68.868 -0.056 0.000 0.863 11 T HN 0.129 nan 8.240 nan 0.000 0.436 12 L N 0.428 121.559 121.223 -0.155 0.000 2.093 12 L HA -0.025 4.317 4.340 0.005 0.000 0.208 12 L C 2.673 179.472 176.870 -0.118 0.000 1.085 12 L CA 1.180 55.919 54.840 -0.167 0.000 0.755 12 L CB -0.407 41.551 42.059 -0.169 0.000 0.904 12 L HN 0.194 nan 8.230 nan 0.000 0.435 13 K N 0.433 120.795 120.400 -0.063 0.000 2.057 13 K HA -0.187 4.136 4.320 0.005 0.000 0.207 13 K C 2.280 178.861 176.600 -0.030 0.000 1.049 13 K CA 1.326 57.597 56.287 -0.027 0.000 0.931 13 K CB 0.057 32.556 32.500 -0.002 0.000 0.714 13 K HN 0.087 nan 8.250 nan 0.000 0.440 14 R N 0.222 120.702 120.500 -0.034 0.000 2.152 14 R HA -0.017 4.325 4.340 0.005 0.000 0.232 14 R C 1.750 178.026 176.300 -0.041 0.000 1.117 14 R CA 0.933 57.017 56.100 -0.027 0.000 0.981 14 R CB -0.042 30.247 30.300 -0.018 0.000 0.870 14 R HN 0.204 nan 8.270 nan 0.000 0.451 15 L N -0.407 120.772 121.223 -0.072 0.000 2.627 15 L HA 0.181 4.524 4.340 0.005 0.000 0.233 15 L C 0.850 177.650 176.870 -0.118 0.000 1.144 15 L CA 0.293 55.073 54.840 -0.100 0.000 0.892 15 L CB 0.201 42.179 42.059 -0.134 0.000 1.039 15 L HN 0.447 nan 8.230 nan 0.000 0.442 16 G N -0.616 108.140 108.800 -0.074 0.000 2.147 16 G HA2 -0.291 3.672 3.960 0.005 0.000 0.244 16 G HA3 -0.291 3.672 3.960 0.005 0.000 0.244 16 G C 0.831 175.709 174.900 -0.035 0.000 1.005 16 G CA 0.267 45.348 45.100 -0.032 0.000 0.713 16 G HN 0.155 nan 8.290 nan 0.000 0.515 17 M N 0.142 119.669 119.600 -0.121 0.000 2.447 17 M HA 0.120 4.603 4.480 0.005 0.000 0.264 17 M C 0.953 177.347 176.300 0.156 0.000 1.095 17 M CA 0.336 55.528 55.300 -0.181 0.000 1.125 17 M CB -0.557 31.684 32.600 -0.599 0.000 1.389 17 M HN 0.259 nan 8.290 nan 0.000 0.459 18 D N 1.365 121.844 120.400 0.132 0.000 2.356 18 D HA 0.251 4.893 4.640 0.005 0.000 0.272 18 D C 1.148 177.563 176.300 0.192 0.000 1.337 18 D CA 1.254 55.364 54.000 0.184 0.000 0.970 18 D CB -0.059 40.807 40.800 0.109 0.000 1.092 18 D HN 0.588 nan 8.370 nan 0.000 0.516 19 G N 3.670 112.611 108.800 0.235 0.000 2.157 19 G HA2 -0.331 3.632 3.960 0.005 0.000 0.248 19 G HA3 -0.331 3.632 3.960 0.005 0.000 0.248 19 G C 0.266 175.266 174.900 0.166 0.000 0.979 19 G CA 0.103 45.296 45.100 0.154 0.000 0.650 19 G HN 0.598 nan 8.290 nan 0.000 0.529 20 Y N 2.613 123.031 120.300 0.196 0.000 2.729 20 Y HA 0.336 4.889 4.550 0.005 0.000 0.331 20 Y C 1.501 177.483 175.900 0.136 0.000 1.208 20 Y CA 0.495 58.696 58.100 0.168 0.000 1.521 20 Y CB 0.346 38.930 38.460 0.208 0.000 1.233 20 Y HN 0.358 nan 8.280 nan 0.000 0.539 21 R N 4.102 124.305 120.500 -0.495 0.000 3.516 21 R HA -0.215 4.128 4.340 0.005 0.000 0.271 21 R C 1.031 177.245 176.300 -0.143 0.000 1.098 21 R CA 0.978 56.883 56.100 -0.324 0.000 0.732 21 R CB -2.288 27.826 30.300 -0.310 0.000 1.152 21 R HN 1.442 nan 8.270 nan 0.000 0.455 22 G N -0.572 108.172 108.800 -0.092 0.000 2.162 22 G HA2 -0.332 3.630 3.960 0.005 0.000 0.260 22 G HA3 -0.332 3.630 3.960 0.005 0.000 0.260 22 G C 0.276 175.132 174.900 -0.072 0.000 0.976 22 G CA 0.406 45.468 45.100 -0.064 0.000 0.655 22 G HN 0.441 nan 8.290 nan 0.000 0.533 23 I N 2.508 123.034 120.570 -0.074 0.000 2.304 23 I HA 0.389 4.561 4.170 0.005 0.000 0.291 23 I C 1.188 177.269 176.117 -0.061 0.000 1.018 23 I CA -0.217 60.954 61.300 -0.215 0.000 1.260 23 I CB 1.421 39.071 38.000 -0.583 0.000 1.390 23 I HN 0.315 nan 8.210 nan 0.000 0.475 24 S N 5.633 121.307 115.700 -0.043 0.000 2.584 24 S HA 0.073 4.545 4.470 0.005 0.000 0.270 24 S C 1.001 175.696 174.600 0.159 0.000 1.346 24 S CA -0.660 57.584 58.200 0.073 0.000 1.018 24 S CB 1.147 64.388 63.200 0.068 0.000 0.899 24 S HN 0.621 nan 8.310 nan 0.000 0.542 25 L N 2.345 123.710 121.223 0.237 0.000 2.079 25 L HA 0.001 4.344 4.340 0.005 0.000 0.210 25 L C 2.587 179.601 176.870 0.241 0.000 1.081 25 L CA 2.393 57.412 54.840 0.298 0.000 0.752 25 L CB -1.641 40.525 42.059 0.179 0.000 0.896 25 L HN 0.957 nan 8.230 nan 0.000 0.433 26 A N -0.698 122.230 122.820 0.179 0.000 1.972 26 A HA -0.218 4.104 4.320 0.005 0.000 0.219 26 A C 2.141 179.816 177.584 0.151 0.000 1.169 26 A CA 1.815 53.968 52.037 0.193 0.000 0.635 26 A CB -0.726 18.395 19.000 0.201 0.000 0.810 26 A HN 0.634 nan 8.150 nan 0.000 0.446 27 N N -1.066 117.695 118.700 0.102 0.000 2.142 27 N HA -0.164 4.579 4.740 0.005 0.000 0.186 27 N C 1.642 177.161 175.510 0.016 0.000 1.023 27 N CA 1.398 54.495 53.050 0.077 0.000 0.852 27 N CB -0.362 38.106 38.487 -0.032 0.000 0.998 27 N HN 0.782 nan 8.380 nan 0.000 0.424 28 W N 1.198 122.496 121.300 -0.003 0.000 2.358 28 W HA 0.003 4.665 4.660 0.004 0.000 0.303 28 W C 2.439 178.965 176.519 0.013 0.000 1.208 28 W CA 0.097 57.409 57.345 -0.056 0.000 1.274 28 W CB -0.150 29.270 29.460 -0.065 0.000 1.138 28 W HN -0.004 nan 8.180 nan 0.000 0.515 29 M N -0.658 119.081 119.600 0.232 0.000 2.086 29 M HA -0.218 4.265 4.480 0.005 0.000 0.261 29 M C 2.226 178.483 176.300 -0.073 0.000 1.067 29 M CA 1.327 56.698 55.300 0.120 0.000 1.116 29 M CB -1.964 30.714 32.600 0.129 0.000 1.348 29 M HN 0.208 nan 8.290 nan 0.000 0.407 30 c N 0.576 118.962 118.600 -0.356 0.000 2.425 30 c HA -0.160 4.412 4.570 0.005 0.000 0.277 30 c C 2.814 176.871 174.090 -0.054 0.000 1.280 30 c CA 0.844 56.803 56.329 -0.616 0.000 1.744 30 c CB -1.271 40.993 42.510 -0.410 0.000 1.989 30 c HN 0.520 nan 8.230 nan 0.000 0.491 31 L N 2.135 123.408 121.223 0.082 0.000 1.976 31 L HA 0.053 4.395 4.340 0.005 0.000 0.209 31 L C 2.696 179.628 176.870 0.105 0.000 1.071 31 L CA 2.762 57.668 54.840 0.110 0.000 0.746 31 L CB -1.166 40.871 42.059 -0.036 0.000 0.890 31 L HN 0.334 nan 8.230 nan 0.000 0.432 32 A N -0.545 122.380 122.820 0.174 0.000 1.940 32 A HA -0.281 4.042 4.320 0.005 0.000 0.219 32 A C 2.324 179.874 177.584 -0.056 0.000 1.176 32 A CA 2.103 54.195 52.037 0.092 0.000 0.631 32 A CB -0.690 18.367 19.000 0.094 0.000 0.814 32 A HN 0.505 nan 8.150 nan 0.000 0.446 33 K N -0.742 119.553 120.400 -0.176 0.000 2.009 33 K HA -0.182 4.141 4.320 0.005 0.000 0.210 33 K C 1.585 177.809 176.600 -0.627 0.000 1.049 33 K CA 2.049 57.904 56.287 -0.719 0.000 0.929 33 K CB -0.689 31.419 32.500 -0.652 0.000 0.714 33 K HN 0.621 nan 8.250 nan 0.000 0.440 34 W N 1.156 122.371 121.300 -0.142 0.000 2.476 34 W HA 0.030 4.691 4.660 0.002 0.000 0.281 34 W C 2.149 178.645 176.519 -0.038 0.000 1.230 34 W CA 0.461 57.761 57.345 -0.075 0.000 1.287 34 W CB 0.140 29.573 29.460 -0.046 0.000 1.108 34 W HN 0.125 nan 8.180 nan 0.000 0.567 35 E N -0.286 119.991 120.200 0.128 0.000 2.046 35 E HA -0.126 4.227 4.350 0.005 0.000 0.190 35 E C 1.950 178.582 176.600 0.053 0.000 0.982 35 E CA 1.904 58.376 56.400 0.120 0.000 0.800 35 E CB -0.527 29.245 29.700 0.119 0.000 0.756 35 E HN 0.323 nan 8.360 nan 0.000 0.449 36 S N -2.529 113.151 115.700 -0.032 0.000 2.817 36 S HA 0.328 4.800 4.470 0.005 0.000 0.262 36 S C 1.223 175.751 174.600 -0.120 0.000 1.051 36 S CA 0.464 58.635 58.200 -0.048 0.000 1.185 36 S CB 0.962 64.146 63.200 -0.026 0.000 1.152 36 S HN 0.251 nan 8.310 nan 0.000 0.653 37 G N 1.534 110.167 108.800 -0.279 0.000 2.221 37 G HA2 -0.331 3.632 3.960 0.005 0.000 0.265 37 G HA3 -0.331 3.632 3.960 0.005 0.000 0.265 37 G C 0.278 175.013 174.900 -0.276 0.000 1.041 37 G CA 0.103 44.951 45.100 -0.420 0.000 0.807 37 G HN 1.043 nan 8.290 nan 0.000 0.502 38 Y N -3.126 117.124 120.300 -0.084 0.000 4.272 38 Y HA -0.253 4.300 4.550 0.006 0.000 0.232 38 Y C 0.985 176.905 175.900 0.033 0.000 1.149 38 Y CA 0.394 58.462 58.100 -0.054 0.000 1.961 38 Y CB -1.742 36.725 38.460 0.011 0.000 1.611 38 Y HN 0.576 nan 8.280 nan 0.000 0.682 39 N N 1.302 120.067 118.700 0.109 0.000 2.437 39 N HA 0.189 4.932 4.740 0.005 0.000 0.259 39 N C 0.870 176.419 175.510 0.066 0.000 0.983 39 N CA 0.300 53.405 53.050 0.091 0.000 0.937 39 N CB 1.332 39.844 38.487 0.041 0.000 1.122 39 N HN 0.220 nan 8.380 nan 0.000 0.499 40 T N 1.161 115.774 114.554 0.098 0.000 3.035 40 T HA -0.128 4.225 4.350 0.005 0.000 0.268 40 T C 1.301 176.044 174.700 0.072 0.000 1.109 40 T CA 0.905 63.050 62.100 0.074 0.000 1.119 40 T CB -0.078 68.859 68.868 0.116 0.000 0.900 40 T HN 0.662 nan 8.240 nan 0.000 0.503 41 R N 1.333 121.872 120.500 0.065 0.000 2.359 41 R HA 0.634 4.976 4.340 0.005 0.000 0.231 41 R C 0.688 177.027 176.300 0.065 0.000 0.913 41 R CA -0.006 56.135 56.100 0.070 0.000 1.075 41 R CB -0.310 30.021 30.300 0.051 0.000 1.087 41 R HN 0.287 nan 8.270 nan 0.000 0.515 42 A N 1.225 124.078 122.820 0.055 0.000 2.488 42 A HA 0.378 4.701 4.320 0.005 0.000 0.249 42 A C 0.068 177.672 177.584 0.034 0.000 1.083 42 A CA 0.415 52.476 52.037 0.039 0.000 0.768 42 A CB 0.097 19.116 19.000 0.031 0.000 1.017 42 A HN 0.561 nan 8.150 nan 0.000 0.496 43 T N -0.148 114.405 114.554 -0.002 0.000 2.903 43 T HA 0.640 4.993 4.350 0.005 0.000 0.299 43 T C -0.873 173.796 174.700 -0.051 0.000 1.093 43 T CA -0.890 61.158 62.100 -0.087 0.000 1.002 43 T CB 1.599 70.389 68.868 -0.129 0.000 1.127 43 T HN 0.706 nan 8.240 nan 0.000 0.488 44 N N 0.549 119.203 118.700 -0.076 0.000 2.500 44 N HA 0.349 5.091 4.740 0.005 0.000 0.291 44 N C -1.876 173.649 175.510 0.025 0.000 1.092 44 N CA -0.721 52.330 53.050 0.001 0.000 0.890 44 N CB 1.436 39.938 38.487 0.024 0.000 1.466 44 N HN 0.827 nan 8.380 nan 0.000 0.507 45 Y N 3.088 123.349 120.300 -0.064 0.000 2.304 45 Y HA 0.448 5.000 4.550 0.003 0.000 0.328 45 Y C -0.555 175.335 175.900 -0.017 0.000 1.123 45 Y CA -0.556 57.514 58.100 -0.050 0.000 1.218 45 Y CB 0.804 39.243 38.460 -0.035 0.000 1.207 45 Y HN 0.479 nan 8.280 nan 0.000 0.495 46 N N 5.645 123.946 118.700 -0.665 0.000 2.609 46 N HA 0.215 4.958 4.740 0.005 0.000 0.234 46 N C 0.331 175.312 175.510 -0.882 0.000 1.001 46 N CA 0.210 52.939 53.050 -0.535 0.000 0.926 46 N CB 1.732 40.060 38.487 -0.264 0.000 1.130 46 N HN 0.889 nan 8.380 nan 0.000 0.510 47 A N 2.110 124.519 122.820 -0.684 0.000 1.978 47 A HA -0.082 4.241 4.320 0.005 0.000 0.220 47 A C 2.061 179.521 177.584 -0.207 0.000 1.170 47 A CA 1.954 53.750 52.037 -0.403 0.000 0.636 47 A CB -0.661 18.304 19.000 -0.059 0.000 0.810 47 A HN 0.604 nan 8.150 nan 0.000 0.448 48 G N 0.543 109.241 108.800 -0.170 0.000 2.459 48 G HA2 -0.267 3.696 3.960 0.005 0.000 0.217 48 G HA3 -0.267 3.696 3.960 0.005 0.000 0.217 48 G C 1.136 175.983 174.900 -0.090 0.000 1.183 48 G CA 1.402 46.445 45.100 -0.095 0.000 0.776 48 G HN 0.702 nan 8.290 nan 0.000 0.552 49 D N -1.017 119.310 120.400 -0.122 0.000 2.395 49 D HA 0.042 4.684 4.640 0.005 0.000 0.213 49 D C 0.904 177.150 176.300 -0.089 0.000 1.110 49 D CA -0.383 53.564 54.000 -0.088 0.000 0.835 49 D CB -0.218 40.538 40.800 -0.072 0.000 0.965 49 D HN 0.318 nan 8.370 nan 0.000 0.505 50 R N 0.027 120.442 120.500 -0.140 0.000 3.770 50 R HA -0.145 4.198 4.340 0.005 0.000 0.305 50 R C -0.077 176.256 176.300 0.055 0.000 1.184 50 R CA 0.958 57.049 56.100 -0.016 0.000 0.823 50 R CB -2.809 27.548 30.300 0.095 0.000 1.285 50 R HN 0.506 nan 8.270 nan 0.000 0.499 51 S N -1.124 114.533 115.700 -0.071 0.000 2.718 51 S HA 0.747 5.220 4.470 0.005 0.000 0.300 51 S C 0.066 174.700 174.600 0.056 0.000 1.117 51 S CA -0.598 57.616 58.200 0.024 0.000 1.002 51 S CB 2.817 66.001 63.200 -0.025 0.000 1.092 51 S HN 0.096 nan 8.310 nan 0.000 0.542 52 T N 1.503 116.130 114.554 0.122 0.000 2.916 52 T HA 0.470 4.823 4.350 0.005 0.000 0.298 52 T C -1.751 172.902 174.700 -0.078 0.000 1.031 52 T CA -0.725 61.374 62.100 -0.001 0.000 0.993 52 T CB 1.372 70.177 68.868 -0.104 0.000 1.045 52 T HN 0.625 nan 8.240 nan 0.000 0.454 53 D N 1.944 122.264 120.400 -0.132 0.000 2.198 53 D HA 0.361 5.003 4.640 0.005 0.000 0.245 53 D C -0.847 175.358 176.300 -0.160 0.000 1.079 53 D CA -0.002 54.006 54.000 0.014 0.000 0.854 53 D CB 1.179 42.038 40.800 0.098 0.000 1.148 53 D HN 0.432 nan 8.370 nan 0.000 0.456 54 Y N 0.332 120.739 120.300 0.180 0.000 2.393 54 Y HA 0.487 5.040 4.550 0.006 0.000 0.341 54 Y C 1.192 177.176 175.900 0.141 0.000 0.988 54 Y CA -0.303 57.885 58.100 0.146 0.000 1.078 54 Y CB 2.123 40.664 38.460 0.136 0.000 1.203 54 Y HN 0.653 nan 8.280 nan 0.000 0.453 55 G N 1.977 110.925 108.800 0.247 0.000 2.693 55 G HA2 -0.310 3.652 3.960 0.005 0.000 0.226 55 G HA3 -0.310 3.652 3.960 0.005 0.000 0.226 55 G C 0.668 175.594 174.900 0.043 0.000 1.354 55 G CA -0.022 45.161 45.100 0.139 0.000 0.873 55 G HN 0.869 nan 8.290 nan 0.000 0.562 56 I N -0.527 119.981 120.570 -0.103 0.000 2.423 56 I HA -0.009 4.164 4.170 0.005 0.000 0.254 56 I C 1.953 177.843 176.117 -0.379 0.000 1.151 56 I CA 1.813 62.932 61.300 -0.302 0.000 1.421 56 I CB -0.153 37.532 38.000 -0.526 0.000 1.079 56 I HN 0.401 nan 8.210 nan 0.000 0.431 57 F N 0.060 120.045 119.950 0.059 0.000 2.653 57 F HA 0.204 4.734 4.527 0.005 0.000 0.304 57 F C 0.576 176.514 175.800 0.230 0.000 1.092 57 F CA -0.530 57.493 58.000 0.038 0.000 1.279 57 F CB 0.296 39.320 39.000 0.040 0.000 1.044 57 F HN -0.062 nan 8.300 nan 0.000 0.564 58 Q N 1.479 121.480 119.800 0.335 0.000 2.443 58 Q HA -0.202 4.141 4.340 0.005 0.000 0.337 58 Q C -0.326 175.946 176.000 0.454 0.000 1.401 58 Q CA 0.685 56.689 55.803 0.334 0.000 0.943 58 Q CB -1.767 27.140 28.738 0.280 0.000 1.177 58 Q HN 0.530 nan 8.270 nan 0.000 0.394 59 I N 1.134 121.982 120.570 0.462 0.000 2.416 59 I HA 0.072 4.245 4.170 0.005 0.000 0.288 59 I C 1.294 177.682 176.117 0.450 0.000 1.051 59 I CA -0.075 61.482 61.300 0.428 0.000 1.375 59 I CB 0.590 38.806 38.000 0.360 0.000 1.407 59 I HN 0.156 nan 8.210 nan 0.000 0.516 60 N N 4.083 123.064 118.700 0.468 0.000 2.497 60 N HA -0.017 4.726 4.740 0.005 0.000 0.271 60 N C 1.063 176.812 175.510 0.398 0.000 1.142 60 N CA -0.034 53.268 53.050 0.420 0.000 0.965 60 N CB 1.186 39.893 38.487 0.366 0.000 1.077 60 N HN 0.711 nan 8.380 nan 0.000 0.462 61 S N 3.435 119.323 115.700 0.315 0.000 2.515 61 S HA -0.115 4.358 4.470 0.005 0.000 0.231 61 S C 1.732 176.328 174.600 -0.007 0.000 0.987 61 S CA 0.387 58.714 58.200 0.211 0.000 0.936 61 S CB -0.010 63.370 63.200 0.301 0.000 0.766 61 S HN 0.705 nan 8.310 nan 0.000 0.528 62 R N 0.137 120.547 120.500 -0.150 0.000 2.115 62 R HA -0.048 4.295 4.340 0.005 0.000 0.230 62 R C 1.147 176.990 176.300 -0.761 0.000 1.111 62 R CA 1.671 57.459 56.100 -0.520 0.000 0.976 62 R CB -0.164 29.642 30.300 -0.823 0.000 0.870 62 R HN 0.634 nan 8.270 nan 0.000 0.445 63 Y N -3.647 116.458 120.300 -0.324 0.000 2.652 63 Y HA 0.157 4.709 4.550 0.004 0.000 0.275 63 Y C 1.294 176.744 175.900 -0.751 0.000 1.133 63 Y CA -0.504 57.175 58.100 -0.701 0.000 1.246 63 Y CB -0.016 37.709 38.460 -1.225 0.000 1.334 63 Y HN 0.002 nan 8.280 nan 0.000 0.493 64 W N 0.279 121.655 121.300 0.128 0.000 2.630 64 W HA 0.250 4.913 4.660 0.004 0.000 0.271 64 W C 0.580 177.105 176.519 0.011 0.000 1.244 64 W CA 0.102 57.484 57.345 0.062 0.000 1.353 64 W CB 0.168 29.680 29.460 0.086 0.000 1.080 64 W HN 0.023 nan 8.180 nan 0.000 0.594 65 c N -0.744 117.966 118.600 0.183 0.000 3.171 65 c HA 0.656 5.229 4.570 0.005 0.000 0.308 65 c C -0.681 173.407 174.090 -0.003 0.000 1.334 65 c CA -1.395 54.974 56.329 0.067 0.000 1.473 65 c CB 0.994 43.530 42.510 0.042 0.000 1.866 65 c HN 0.156 nan 8.230 nan 0.000 0.465 66 N N 0.793 119.469 118.700 -0.040 0.000 2.419 66 N HA 0.512 5.255 4.740 0.005 0.000 0.277 66 N C 0.008 175.481 175.510 -0.062 0.000 1.006 66 N CA -0.102 52.922 53.050 -0.042 0.000 0.923 66 N CB 1.126 39.592 38.487 -0.035 0.000 1.140 66 N HN 0.855 nan 8.380 nan 0.000 0.488 67 D N 1.885 122.269 120.400 -0.027 0.000 2.500 67 D HA 0.192 4.835 4.640 0.005 0.000 0.217 67 D C 1.118 177.429 176.300 0.017 0.000 1.159 67 D CA 0.188 54.182 54.000 -0.011 0.000 0.828 67 D CB -0.368 40.473 40.800 0.068 0.000 1.039 67 D HN 0.684 nan 8.370 nan 0.000 0.512 68 G N 1.961 110.766 108.800 0.008 0.000 2.196 68 G HA2 -0.407 3.556 3.960 0.005 0.000 0.268 68 G HA3 -0.407 3.556 3.960 0.005 0.000 0.268 68 G C 0.789 175.700 174.900 0.018 0.000 0.975 68 G CA 0.994 46.099 45.100 0.008 0.000 0.648 68 G HN 0.638 nan 8.290 nan 0.000 0.538 69 K N -0.812 119.610 120.400 0.037 0.000 2.469 69 K HA 0.377 4.700 4.320 0.005 0.000 0.204 69 K C -0.098 176.538 176.600 0.060 0.000 1.047 69 K CA 0.079 56.393 56.287 0.045 0.000 1.072 69 K CB 0.598 33.127 32.500 0.049 0.000 0.863 69 K HN 0.141 nan 8.250 nan 0.000 0.530 70 T N 3.815 118.396 114.554 0.045 0.000 2.770 70 T HA 0.301 4.654 4.350 0.005 0.000 0.297 70 T C -2.702 171.989 174.700 -0.014 0.000 0.997 70 T CA -1.650 60.467 62.100 0.029 0.000 0.949 70 T CB 1.375 70.252 68.868 0.015 0.000 0.941 70 T HN 0.007 nan 8.240 nan 0.000 0.457 71 P HA 0.188 nan 4.420 nan 0.000 0.260 71 P C 1.091 178.358 177.300 -0.055 0.000 1.185 71 P CA 0.695 63.780 63.100 -0.025 0.000 0.763 71 P CB 0.126 31.817 31.700 -0.015 0.000 0.776 72 G N 2.317 111.086 108.800 -0.052 0.000 2.203 72 G HA2 -0.188 3.775 3.960 0.005 0.000 0.263 72 G HA3 -0.188 3.775 3.960 0.005 0.000 0.263 72 G C 0.528 175.364 174.900 -0.107 0.000 1.012 72 G CA 0.087 45.147 45.100 -0.067 0.000 0.749 72 G HN 0.855 nan 8.290 nan 0.000 0.512 73 A N -1.196 121.552 122.820 -0.121 0.000 2.313 73 A HA 0.858 5.180 4.320 0.005 0.000 0.261 73 A C 0.916 178.408 177.584 -0.153 0.000 1.090 73 A CA 0.394 52.323 52.037 -0.181 0.000 0.807 73 A CB 0.929 19.834 19.000 -0.157 0.000 1.055 73 A HN 1.856 nan 8.150 nan 0.000 0.492 74 V N -1.502 118.296 119.914 -0.194 0.000 3.181 74 V HA 0.772 4.895 4.120 0.005 0.000 0.314 74 V C -0.309 175.685 176.094 -0.167 0.000 1.173 74 V CA -0.812 61.394 62.300 -0.157 0.000 1.052 74 V CB 1.981 33.716 31.823 -0.146 0.000 1.123 74 V HN 0.823 nan 8.190 nan 0.000 0.454 75 N N -0.178 118.409 118.700 -0.188 0.000 2.752 75 N HA 0.533 5.276 4.740 0.005 0.000 0.260 75 N C 0.493 175.785 175.510 -0.363 0.000 1.562 75 N CA 0.237 53.168 53.050 -0.199 0.000 0.788 75 N CB 0.981 39.368 38.487 -0.166 0.000 1.192 75 N HN 1.011 nan 8.380 nan 0.000 0.503 76 A N 0.140 122.824 122.820 -0.226 0.000 1.972 76 A HA -0.098 4.224 4.320 0.005 0.000 0.219 76 A C 1.822 179.426 177.584 0.034 0.000 1.169 76 A CA 1.198 53.156 52.037 -0.133 0.000 0.635 76 A CB -0.442 18.522 19.000 -0.061 0.000 0.810 76 A HN 0.637 nan 8.150 nan 0.000 0.446 77 c N -1.706 116.985 118.600 0.152 0.000 2.626 77 c HA 0.235 4.808 4.570 0.005 0.000 0.266 77 c C 0.571 174.776 174.090 0.193 0.000 1.317 77 c CA -0.009 56.447 56.329 0.212 0.000 1.716 77 c CB -2.052 40.589 42.510 0.220 0.000 1.819 77 c HN 0.788 nan 8.230 nan 0.000 0.578 78 H N -0.610 118.516 119.070 0.093 0.000 2.604 78 H HA -0.144 4.415 4.556 0.005 0.000 0.321 78 H C -0.449 174.904 175.328 0.043 0.000 1.132 78 H CA 0.585 56.666 56.048 0.055 0.000 1.129 78 H CB -1.629 28.160 29.762 0.045 0.000 1.526 78 H HN 0.477 nan 8.280 nan 0.000 0.415 79 L N -0.458 120.815 121.223 0.084 0.000 2.424 79 L HA 0.458 4.801 4.340 0.005 0.000 0.258 79 L C 0.295 177.169 176.870 0.007 0.000 0.995 79 L CA -0.999 53.874 54.840 0.054 0.000 0.821 79 L CB 2.187 44.279 42.059 0.056 0.000 1.383 79 L HN 0.240 nan 8.230 nan 0.000 0.410 80 S N -0.387 115.305 115.700 -0.014 0.000 2.565 80 S HA 0.087 4.560 4.470 0.005 0.000 0.276 80 S C 1.060 175.590 174.600 -0.116 0.000 1.326 80 S CA -0.655 57.511 58.200 -0.056 0.000 1.045 80 S CB 1.036 64.209 63.200 -0.044 0.000 0.918 80 S HN 0.713 nan 8.310 nan 0.000 0.505 81 c N 3.502 121.959 118.600 -0.238 0.000 2.419 81 c HA -0.020 4.552 4.570 0.005 0.000 0.283 81 c C 3.017 176.864 174.090 -0.405 0.000 1.373 81 c CA 0.990 57.018 56.329 -0.501 0.000 1.781 81 c CB -1.950 39.863 42.510 -1.162 0.000 1.886 81 c HN 1.004 nan 8.230 nan 0.000 0.520 82 S N 1.128 116.696 115.700 -0.220 0.000 2.383 82 S HA -0.161 4.312 4.470 0.005 0.000 0.229 82 S C 2.054 176.629 174.600 -0.042 0.000 1.030 82 S CA 1.553 59.697 58.200 -0.093 0.000 1.002 82 S CB -0.269 62.903 63.200 -0.046 0.000 0.829 82 S HN 0.652 nan 8.310 nan 0.000 0.467 83 A N 0.981 123.778 122.820 -0.039 0.000 2.076 83 A HA 0.085 4.407 4.320 0.005 0.000 0.220 83 A C 1.914 179.510 177.584 0.021 0.000 1.160 83 A CA 1.131 53.167 52.037 -0.001 0.000 0.653 83 A CB -0.563 18.441 19.000 0.006 0.000 0.801 83 A HN 0.615 nan 8.150 nan 0.000 0.455 84 L N -0.984 120.250 121.223 0.018 0.000 2.591 84 L HA 0.165 4.508 4.340 0.005 0.000 0.228 84 L C 1.116 178.051 176.870 0.110 0.000 1.133 84 L CA 0.104 54.992 54.840 0.080 0.000 0.880 84 L CB -0.083 42.053 42.059 0.128 0.000 1.033 84 L HN 0.341 nan 8.230 nan 0.000 0.450 85 L N -1.023 120.251 121.223 0.085 0.000 2.766 85 L HA 0.193 4.536 4.340 0.005 0.000 0.242 85 L C 0.610 177.519 176.870 0.066 0.000 1.136 85 L CA -0.124 54.777 54.840 0.102 0.000 0.933 85 L CB 0.289 42.423 42.059 0.124 0.000 1.241 85 L HN 0.274 nan 8.230 nan 0.000 0.522 86 Q N 0.304 120.135 119.800 0.051 0.000 2.394 86 Q HA -0.015 4.328 4.340 0.005 0.000 0.248 86 Q C 0.189 176.219 176.000 0.050 0.000 0.992 86 Q CA -0.298 55.529 55.803 0.040 0.000 0.888 86 Q CB 1.193 29.951 28.738 0.033 0.000 1.257 86 Q HN 0.027 nan 8.270 nan 0.000 0.462 87 D N 0.453 120.872 120.400 0.032 0.000 2.144 87 D HA -0.117 4.526 4.640 0.005 0.000 0.200 87 D C 0.271 176.615 176.300 0.073 0.000 0.978 87 D CA 1.002 55.016 54.000 0.023 0.000 0.833 87 D CB 0.052 40.831 40.800 -0.034 0.000 0.961 87 D HN 0.376 nan 8.370 nan 0.000 0.470 88 N N 1.182 119.916 118.700 0.057 0.000 2.430 88 N HA 0.011 4.753 4.740 0.005 0.000 0.265 88 N C 0.830 176.383 175.510 0.072 0.000 1.100 88 N CA -0.096 52.997 53.050 0.072 0.000 0.961 88 N CB 0.792 39.301 38.487 0.036 0.000 1.075 88 N HN 0.142 nan 8.380 nan 0.000 0.478 89 I N 1.505 122.125 120.570 0.083 0.000 3.810 89 I HA 0.189 4.361 4.170 0.005 0.000 0.322 89 I C 1.547 177.659 176.117 -0.008 0.000 1.288 89 I CA -0.265 61.044 61.300 0.014 0.000 1.143 89 I CB 0.010 37.960 38.000 -0.084 0.000 1.012 89 I HN 0.344 nan 8.210 nan 0.000 0.423 90 A N 2.020 124.839 122.820 -0.002 0.000 1.892 90 A HA -0.238 4.085 4.320 0.005 0.000 0.218 90 A C 1.958 179.531 177.584 -0.018 0.000 1.188 90 A CA 2.352 54.377 52.037 -0.022 0.000 0.631 90 A CB -0.646 18.345 19.000 -0.014 0.000 0.822 90 A HN 0.513 nan 8.150 nan 0.000 0.447 91 D N -0.195 120.208 120.400 0.005 0.000 2.144 91 D HA -0.032 4.611 4.640 0.005 0.000 0.200 91 D C 2.253 178.575 176.300 0.036 0.000 0.978 91 D CA 1.451 55.462 54.000 0.018 0.000 0.833 91 D CB -0.436 40.380 40.800 0.027 0.000 0.961 91 D HN 0.439 nan 8.370 nan 0.000 0.470 92 A N 0.698 123.553 122.820 0.059 0.000 1.902 92 A HA -0.127 4.195 4.320 0.005 0.000 0.217 92 A C 2.546 180.224 177.584 0.157 0.000 1.181 92 A CA 1.071 53.190 52.037 0.137 0.000 0.623 92 A CB -0.696 18.374 19.000 0.116 0.000 0.818 92 A HN 0.139 nan 8.150 nan 0.000 0.443 93 V N -0.227 119.722 119.914 0.058 0.000 2.358 93 V HA -0.228 3.894 4.120 0.005 0.000 0.246 93 V C 3.058 179.020 176.094 -0.221 0.000 1.047 93 V CA 1.864 64.098 62.300 -0.111 0.000 1.035 93 V CB -1.112 30.609 31.823 -0.171 0.000 0.658 93 V HN 0.615 nan 8.190 nan 0.000 0.452 94 A N -1.322 121.420 122.820 -0.131 0.000 1.940 94 A HA -0.299 4.024 4.320 0.005 0.000 0.219 94 A C 2.399 179.927 177.584 -0.093 0.000 1.176 94 A CA 2.177 54.140 52.037 -0.124 0.000 0.631 94 A CB -1.134 17.836 19.000 -0.051 0.000 0.814 94 A HN 0.607 nan 8.150 nan 0.000 0.446 95 c N -0.999 117.578 118.600 -0.038 0.000 2.466 95 c HA 0.202 4.775 4.570 0.005 0.000 0.278 95 c C 3.186 177.212 174.090 -0.107 0.000 1.288 95 c CA 0.977 57.299 56.329 -0.012 0.000 1.722 95 c CB -1.255 41.296 42.510 0.068 0.000 2.017 95 c HN 0.677 nan 8.230 nan 0.000 0.488 96 A N 0.182 122.926 122.820 -0.125 0.000 1.972 96 A HA -0.178 4.145 4.320 0.005 0.000 0.219 96 A C 2.190 179.711 177.584 -0.105 0.000 1.169 96 A CA 1.763 53.716 52.037 -0.139 0.000 0.635 96 A CB -0.531 18.072 19.000 -0.661 0.000 0.810 96 A HN 0.759 nan 8.150 nan 0.000 0.446 97 K N -0.939 119.294 120.400 -0.278 0.000 2.057 97 K HA -0.149 4.174 4.320 0.005 0.000 0.206 97 K C 2.331 178.940 176.600 0.015 0.000 1.050 97 K CA 1.422 57.547 56.287 -0.270 0.000 0.935 97 K CB -0.131 31.943 32.500 -0.711 0.000 0.715 97 K HN 0.339 nan 8.250 nan 0.000 0.439 98 R N 1.388 121.863 120.500 -0.042 0.000 2.073 98 R HA -0.110 4.233 4.340 0.005 0.000 0.234 98 R C 1.870 178.118 176.300 -0.086 0.000 1.134 98 R CA 1.459 57.573 56.100 0.023 0.000 0.952 98 R CB -0.859 29.489 30.300 0.079 0.000 0.850 98 R HN -0.034 nan 8.270 nan 0.000 0.433 99 V N 0.756 120.428 119.914 -0.404 0.000 2.282 99 V HA -0.246 3.877 4.120 0.005 0.000 0.249 99 V C 2.236 178.145 176.094 -0.308 0.000 1.057 99 V CA 1.937 63.751 62.300 -0.810 0.000 1.032 99 V CB -0.718 30.413 31.823 -1.154 0.000 0.645 99 V HN 0.479 nan 8.190 nan 0.000 0.447 100 V N -1.326 118.565 119.914 -0.038 0.000 3.510 100 V HA 0.085 4.207 4.120 0.005 0.000 0.270 100 V C 1.875 178.010 176.094 0.068 0.000 1.201 100 V CA 1.206 63.539 62.300 0.055 0.000 1.166 100 V CB -0.965 30.972 31.823 0.191 0.000 0.825 100 V HN 0.451 nan 8.190 nan 0.000 0.484 101 R N 0.785 121.340 120.500 0.091 0.000 2.449 101 R HA 0.257 4.600 4.340 0.005 0.000 0.262 101 R C 0.129 176.466 176.300 0.062 0.000 1.006 101 R CA -0.150 56.002 56.100 0.087 0.000 1.104 101 R CB -0.164 30.216 30.300 0.133 0.000 1.206 101 R HN 0.564 nan 8.270 nan 0.000 0.538 102 N N -0.811 117.913 118.700 0.040 0.000 2.525 102 N HA 0.289 5.032 4.740 0.005 0.000 0.288 102 N C -1.882 173.628 175.510 -0.001 0.000 1.242 102 N CA -2.075 51.000 53.050 0.042 0.000 0.905 102 N CB 1.438 39.977 38.487 0.087 0.000 1.258 102 N HN -0.264 nan 8.380 nan 0.000 0.551 103 P HA -0.175 nan 4.420 nan 0.000 0.217 103 P C 0.400 177.679 177.300 -0.035 0.000 1.158 103 P CA 1.792 64.879 63.100 -0.022 0.000 0.887 103 P CB 0.296 31.982 31.700 -0.023 0.000 0.792 104 Q N -1.780 117.992 119.800 -0.046 0.000 2.398 104 Q HA 0.202 4.545 4.340 0.005 0.000 0.204 104 Q C 1.401 177.343 176.000 -0.097 0.000 0.932 104 Q CA 0.495 56.263 55.803 -0.059 0.000 0.916 104 Q CB -0.128 28.577 28.738 -0.054 0.000 1.024 104 Q HN 0.227 nan 8.270 nan 0.000 0.504 105 G N 1.846 110.585 108.800 -0.101 0.000 2.550 105 G HA2 -0.378 3.585 3.960 0.005 0.000 0.277 105 G HA3 -0.378 3.585 3.960 0.005 0.000 0.277 105 G C 0.518 175.303 174.900 -0.192 0.000 1.190 105 G CA 0.122 45.139 45.100 -0.138 0.000 0.971 105 G HN 0.293 nan 8.290 nan 0.000 0.559 106 I N 1.757 122.100 120.570 -0.379 0.000 2.567 106 I HA 0.025 4.197 4.170 0.005 0.000 0.257 106 I C 2.631 178.493 176.117 -0.425 0.000 1.184 106 I CA 1.786 62.746 61.300 -0.568 0.000 1.451 106 I CB -0.254 36.993 38.000 -1.254 0.000 1.089 106 I HN 0.485 nan 8.210 nan 0.000 0.441 107 R N 0.137 120.445 120.500 -0.320 0.000 2.285 107 R HA -0.009 4.333 4.340 0.005 0.000 0.213 107 R C 2.255 178.600 176.300 0.075 0.000 1.068 107 R CA 0.781 56.886 56.100 0.008 0.000 1.004 107 R CB -0.427 29.902 30.300 0.048 0.000 0.873 107 R HN 0.435 nan 8.270 nan 0.000 0.467 108 A N 0.706 123.506 122.820 -0.033 0.000 1.986 108 A HA -0.153 4.170 4.320 0.005 0.000 0.220 108 A C 0.371 177.896 177.584 -0.098 0.000 1.171 108 A CA 0.795 52.737 52.037 -0.158 0.000 0.640 108 A CB -0.246 18.487 19.000 -0.445 0.000 0.811 108 A HN 0.312 nan 8.150 nan 0.000 0.451 109 W N 0.030 121.351 121.300 0.035 0.000 2.316 109 W HA 0.379 5.041 4.660 0.004 0.000 0.308 109 W C 0.721 177.335 176.519 0.158 0.000 1.106 109 W CA -0.821 56.588 57.345 0.107 0.000 1.262 109 W CB 1.107 30.643 29.460 0.127 0.000 1.233 109 W HN -0.010 nan 8.180 nan 0.000 0.447 110 V N 3.791 123.889 119.914 0.307 0.000 2.380 110 V HA -0.350 3.772 4.120 0.005 0.000 0.251 110 V C 2.310 178.523 176.094 0.198 0.000 1.063 110 V CA 2.603 65.030 62.300 0.211 0.000 1.055 110 V CB -1.067 30.839 31.823 0.139 0.000 0.657 110 V HN 0.732 nan 8.190 nan 0.000 0.455 111 A N -1.028 121.938 122.820 0.243 0.000 1.972 111 A HA -0.280 4.043 4.320 0.005 0.000 0.219 111 A C 1.929 179.582 177.584 0.115 0.000 1.169 111 A CA 1.889 54.022 52.037 0.160 0.000 0.635 111 A CB -0.828 18.305 19.000 0.222 0.000 0.810 111 A HN 0.761 nan 8.150 nan 0.000 0.446 112 W N 0.661 122.001 121.300 0.067 0.000 2.379 112 W HA -0.164 4.499 4.660 0.005 0.000 0.307 112 W C 2.267 178.768 176.519 -0.030 0.000 1.200 112 W CA 1.913 59.258 57.345 0.001 0.000 1.297 112 W CB -0.171 29.297 29.460 0.013 0.000 1.140 112 W HN 0.249 nan 8.180 nan 0.000 0.507 113 R N 0.304 120.876 120.500 0.120 0.000 2.083 113 R HA -0.204 4.139 4.340 0.005 0.000 0.237 113 R C 2.005 178.163 176.300 -0.237 0.000 1.137 113 R CA 2.091 58.141 56.100 -0.082 0.000 0.951 113 R CB -0.776 29.592 30.300 0.113 0.000 0.851 113 R HN 0.213 nan 8.270 nan 0.000 0.434 114 N N 0.323 118.920 118.700 -0.172 0.000 2.106 114 N HA -0.116 4.626 4.740 0.005 0.000 0.188 114 N C 1.190 176.484 175.510 -0.360 0.000 1.029 114 N CA 1.282 54.199 53.050 -0.223 0.000 0.848 114 N CB -0.048 38.334 38.487 -0.175 0.000 1.007 114 N HN 0.293 nan 8.380 nan 0.000 0.423 115 R N -0.824 119.390 120.500 -0.476 0.000 2.472 115 R HA 0.383 4.726 4.340 0.005 0.000 0.279 115 R C 0.591 176.583 176.300 -0.512 0.000 0.953 115 R CA 0.049 55.754 56.100 -0.659 0.000 1.088 115 R CB -0.270 29.202 30.300 -1.381 0.000 1.197 115 R HN 0.215 nan 8.270 nan 0.000 0.536 116 c N -0.153 118.089 118.600 -0.595 0.000 2.854 116 c HA 0.170 4.742 4.570 0.005 0.000 0.524 116 c C 1.087 174.681 174.090 -0.826 0.000 1.332 116 c CA -0.226 55.722 56.329 -0.635 0.000 2.553 116 c CB 0.221 42.255 42.510 -0.795 0.000 3.360 116 c HN 0.456 nan 8.230 nan 0.000 0.541 117 Q N 2.082 121.106 119.800 -1.293 0.000 2.315 117 Q HA 0.035 4.378 4.340 0.005 0.000 0.289 117 Q C -0.052 175.679 176.000 -0.448 0.000 1.044 117 Q CA 0.889 56.056 55.803 -1.060 0.000 0.920 117 Q CB -0.050 28.098 28.738 -0.984 0.000 1.214 117 Q HN 0.655 nan 8.270 nan 0.000 0.392 118 N N 1.706 120.257 118.700 -0.249 0.000 2.708 118 N HA -0.256 4.487 4.740 0.005 0.000 0.249 118 N C -1.085 174.354 175.510 -0.119 0.000 1.097 118 N CA 0.804 53.776 53.050 -0.130 0.000 0.710 118 N CB -0.466 37.958 38.487 -0.106 0.000 1.032 118 N HN 0.552 nan 8.380 nan 0.000 0.551 119 R N -0.362 120.061 120.500 -0.128 0.000 2.930 119 R HA 0.329 4.672 4.340 0.005 0.000 0.257 119 R C -1.044 175.248 176.300 -0.012 0.000 1.107 119 R CA -0.950 55.104 56.100 -0.077 0.000 0.999 119 R CB 0.875 31.113 30.300 -0.103 0.000 1.209 119 R HN -0.066 nan 8.270 nan 0.000 0.486 120 D N 2.087 122.500 120.400 0.021 0.000 2.352 120 D HA 0.078 4.721 4.640 0.005 0.000 0.245 120 D C 0.839 177.219 176.300 0.135 0.000 1.224 120 D CA 0.130 54.161 54.000 0.053 0.000 0.879 120 D CB 1.417 42.231 40.800 0.023 0.000 1.057 120 D HN 0.398 nan 8.370 nan 0.000 0.491 121 V N 1.901 121.928 119.914 0.189 0.000 3.661 121 V HA 0.181 4.304 4.120 0.005 0.000 0.271 121 V C 1.973 178.275 176.094 0.346 0.000 1.315 121 V CA 0.020 62.557 62.300 0.395 0.000 1.072 121 V CB -0.058 31.951 31.823 0.310 0.000 0.830 121 V HN 0.300 nan 8.190 nan 0.000 0.443 122 R N 1.744 122.346 120.500 0.170 0.000 2.127 122 R HA -0.208 4.134 4.340 0.005 0.000 0.238 122 R C 2.467 178.819 176.300 0.088 0.000 1.134 122 R CA 2.155 58.329 56.100 0.123 0.000 0.975 122 R CB -0.368 29.975 30.300 0.072 0.000 0.865 122 R HN 0.899 nan 8.270 nan 0.000 0.447 123 Q N -0.536 119.267 119.800 0.004 0.000 2.248 123 Q HA -0.217 4.126 4.340 0.005 0.000 0.208 123 Q C 1.157 177.092 176.000 -0.109 0.000 0.984 123 Q CA 1.689 57.427 55.803 -0.108 0.000 0.875 123 Q CB -0.517 28.072 28.738 -0.249 0.000 0.910 123 Q HN 0.439 nan 8.270 nan 0.000 0.433 124 Y N 1.195 121.548 120.300 0.088 0.000 2.421 124 Y HA -0.066 4.486 4.550 0.003 0.000 0.292 124 Y C 2.216 178.159 175.900 0.071 0.000 1.136 124 Y CA 1.120 59.282 58.100 0.103 0.000 1.255 124 Y CB 0.297 38.844 38.460 0.144 0.000 0.991 124 Y HN 0.227 nan 8.280 nan 0.000 0.552 125 V N -3.736 116.290 119.914 0.186 0.000 3.528 125 V HA 0.193 4.316 4.120 0.005 0.000 0.294 125 V C 0.534 176.670 176.094 0.070 0.000 1.404 125 V CA -0.340 62.030 62.300 0.117 0.000 1.065 125 V CB -0.046 31.846 31.823 0.115 0.000 0.904 125 V HN -0.031 nan 8.190 nan 0.000 0.435 126 Q N 1.928 121.761 119.800 0.056 0.000 2.274 126 Q HA 0.348 4.691 4.340 0.005 0.000 0.280 126 Q C 1.424 177.439 176.000 0.025 0.000 1.047 126 Q CA 1.584 57.407 55.803 0.032 0.000 0.907 126 Q CB 0.750 29.497 28.738 0.015 0.000 1.171 126 Q HN 1.017 nan 8.270 nan 0.000 0.381 127 G N 2.644 111.458 108.800 0.022 0.000 2.184 127 G HA2 -0.307 3.656 3.960 0.005 0.000 0.264 127 G HA3 -0.307 3.656 3.960 0.005 0.000 0.264 127 G C 0.769 175.680 174.900 0.018 0.000 0.975 127 G CA 0.294 45.404 45.100 0.017 0.000 0.642 127 G HN 0.679 nan 8.290 nan 0.000 0.536 128 c N 0.616 119.230 118.600 0.023 0.000 2.626 128 c HA 0.537 5.110 4.570 0.005 0.000 0.266 128 c C 2.309 176.409 174.090 0.017 0.000 1.317 128 c CA 0.523 56.863 56.329 0.019 0.000 1.716 128 c CB -0.963 41.559 42.510 0.021 0.000 1.819 128 c HN 2.062 nan 8.230 nan 0.000 0.578 129 G N 1.337 110.148 108.800 0.019 0.000 2.176 129 G HA2 -0.166 3.797 3.960 0.005 0.000 0.252 129 G HA3 -0.166 3.797 3.960 0.005 0.000 0.252 129 G C 0.044 174.955 174.900 0.020 0.000 1.024 129 G CA 0.640 45.751 45.100 0.017 0.000 0.755 129 G HN 0.910 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.929 119.914 0.026 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.318 62.300 0.030 0.000 1.235 130 V CB 0.000 31.843 31.823 0.034 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556