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 2bqa_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAAHLS cSALLQDNIA DAVAAAKRVV 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 0.000 176.588 176.600 -0.019 0.000 0.988 1 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 1 K CB 0.000 32.383 32.500 -0.195 0.000 1.064 2 V N 4.859 124.752 119.914 -0.035 0.000 2.311 2 V HA 0.406 4.528 4.120 0.004 0.000 0.275 2 V C -0.275 175.842 176.094 0.038 0.000 1.022 2 V CA -0.598 61.739 62.300 0.061 0.000 0.830 2 V CB 0.166 32.018 31.823 0.048 0.000 1.012 2 V HN 0.556 nan 8.190 nan 0.000 0.452 3 F N 2.468 122.417 119.950 -0.002 0.000 2.450 3 F HA 0.263 4.792 4.527 0.004 0.000 0.339 3 F C 1.176 176.940 175.800 -0.060 0.000 1.146 3 F CA 0.073 58.038 58.000 -0.058 0.000 1.267 3 F CB 0.565 39.482 39.000 -0.138 0.000 1.178 3 F HN 0.459 nan 8.300 nan 0.000 0.585 4 E N 1.482 121.747 120.200 0.109 0.000 2.283 4 E HA 0.198 4.551 4.350 0.004 0.000 0.271 4 E C 0.952 177.516 176.600 -0.060 0.000 1.031 4 E CA -0.653 55.771 56.400 0.040 0.000 0.868 4 E CB 1.353 31.064 29.700 0.018 0.000 1.094 4 E HN 0.541 nan 8.360 nan 0.000 0.401 5 R N 1.411 121.848 120.500 -0.104 0.000 2.143 5 R HA -0.243 4.100 4.340 0.004 0.000 0.239 5 R C 1.848 178.053 176.300 -0.159 0.000 1.126 5 R CA 2.479 58.444 56.100 -0.225 0.000 0.927 5 R CB -0.492 29.797 30.300 -0.019 0.000 0.860 5 R HN 0.669 nan 8.270 nan 0.000 0.433 6 c N 0.455 119.021 118.600 -0.057 0.000 2.435 6 c HA -0.036 4.537 4.570 0.004 0.000 0.279 6 c C 2.560 176.636 174.090 -0.024 0.000 1.321 6 c CA 0.759 57.069 56.329 -0.032 0.000 1.752 6 c CB -0.891 41.615 42.510 -0.007 0.000 1.959 6 c HN 0.669 nan 8.230 nan 0.000 0.500 7 E N 0.770 120.970 120.200 0.001 0.000 2.058 7 E HA -0.256 4.096 4.350 0.004 0.000 0.194 7 E C 2.058 178.703 176.600 0.075 0.000 0.997 7 E CA 1.265 57.702 56.400 0.060 0.000 0.801 7 E CB -0.215 29.545 29.700 0.100 0.000 0.746 7 E HN 0.522 nan 8.360 nan 0.000 0.450 8 L N 0.954 122.169 121.223 -0.013 0.000 2.046 8 L HA -0.078 4.264 4.340 0.004 0.000 0.208 8 L C 2.354 179.099 176.870 -0.209 0.000 1.077 8 L CA 2.172 56.846 54.840 -0.277 0.000 0.747 8 L CB -0.766 40.949 42.059 -0.573 0.000 0.896 8 L HN 0.198 nan 8.230 nan 0.000 0.432 9 A N -0.254 122.482 122.820 -0.141 0.000 1.892 9 A HA -0.262 4.061 4.320 0.004 0.000 0.218 9 A C 2.432 179.990 177.584 -0.043 0.000 1.188 9 A CA 2.094 54.090 52.037 -0.069 0.000 0.631 9 A CB -0.619 18.366 19.000 -0.027 0.000 0.822 9 A HN 0.519 nan 8.150 nan 0.000 0.447 10 R N -1.180 119.302 120.500 -0.029 0.000 2.096 10 R HA -0.080 4.263 4.340 0.004 0.000 0.235 10 R C 2.278 178.565 176.300 -0.021 0.000 1.127 10 R CA 1.726 57.818 56.100 -0.013 0.000 0.968 10 R CB -0.705 29.596 30.300 0.001 0.000 0.861 10 R HN 0.555 nan 8.270 nan 0.000 0.440 11 T N 1.659 116.195 114.554 -0.031 0.000 2.746 11 T HA -0.068 4.284 4.350 0.004 0.000 0.267 11 T C 1.886 176.537 174.700 -0.082 0.000 1.039 11 T CA 0.980 63.059 62.100 -0.036 0.000 1.142 11 T CB -0.108 68.751 68.868 -0.014 0.000 0.866 11 T HN 0.130 nan 8.240 nan 0.000 0.444 12 L N 0.528 121.680 121.223 -0.119 0.000 2.083 12 L HA -0.075 4.267 4.340 0.004 0.000 0.209 12 L C 2.692 179.500 176.870 -0.104 0.000 1.083 12 L CA 1.297 56.053 54.840 -0.140 0.000 0.752 12 L CB -0.456 41.521 42.059 -0.137 0.000 0.899 12 L HN 0.222 nan 8.230 nan 0.000 0.433 13 K N 0.533 120.901 120.400 -0.054 0.000 2.026 13 K HA -0.233 4.089 4.320 0.004 0.000 0.208 13 K C 2.326 178.908 176.600 -0.029 0.000 1.048 13 K CA 1.387 57.660 56.287 -0.024 0.000 0.929 13 K CB -0.036 32.463 32.500 -0.002 0.000 0.713 13 K HN 0.056 nan 8.250 nan 0.000 0.439 14 R N 0.543 121.025 120.500 -0.030 0.000 2.127 14 R HA -0.078 4.265 4.340 0.004 0.000 0.238 14 R C 1.757 178.034 176.300 -0.039 0.000 1.134 14 R CA 1.246 57.331 56.100 -0.025 0.000 0.975 14 R CB -0.122 30.168 30.300 -0.017 0.000 0.865 14 R HN 0.226 nan 8.270 nan 0.000 0.447 15 L N -0.219 120.964 121.223 -0.068 0.000 2.599 15 L HA 0.199 4.541 4.340 0.004 0.000 0.230 15 L C 0.944 177.745 176.870 -0.116 0.000 1.141 15 L CA 0.460 55.243 54.840 -0.095 0.000 0.877 15 L CB 0.244 42.227 42.059 -0.127 0.000 1.009 15 L HN 0.560 nan 8.230 nan 0.000 0.447 16 G N -0.410 108.343 108.800 -0.079 0.000 2.182 16 G HA2 -0.273 3.690 3.960 0.004 0.000 0.248 16 G HA3 -0.273 3.690 3.960 0.004 0.000 0.248 16 G C 0.746 175.612 174.900 -0.056 0.000 1.042 16 G CA 0.185 45.261 45.100 -0.041 0.000 0.775 16 G HN 0.138 nan 8.290 nan 0.000 0.501 17 M N -0.022 119.495 119.600 -0.139 0.000 2.476 17 M HA 0.136 4.619 4.480 0.004 0.000 0.262 17 M C 0.891 177.253 176.300 0.102 0.000 1.111 17 M CA 0.236 55.401 55.300 -0.224 0.000 1.127 17 M CB -0.471 31.765 32.600 -0.607 0.000 1.376 17 M HN 0.262 nan 8.290 nan 0.000 0.465 18 D N 1.215 121.678 120.400 0.105 0.000 2.349 18 D HA 0.294 4.937 4.640 0.004 0.000 0.266 18 D C 1.172 177.579 176.300 0.177 0.000 1.293 18 D CA 1.279 55.377 54.000 0.164 0.000 0.926 18 D CB 0.092 40.952 40.800 0.100 0.000 1.090 18 D HN 0.574 nan 8.370 nan 0.000 0.502 19 G N 3.618 112.548 108.800 0.218 0.000 2.159 19 G HA2 -0.334 3.629 3.960 0.004 0.000 0.256 19 G HA3 -0.334 3.629 3.960 0.004 0.000 0.256 19 G C 0.267 175.264 174.900 0.162 0.000 0.977 19 G CA 0.136 45.324 45.100 0.148 0.000 0.652 19 G HN 0.598 nan 8.290 nan 0.000 0.531 20 Y N 2.458 122.865 120.300 0.178 0.000 2.650 20 Y HA 0.350 4.902 4.550 0.005 0.000 0.331 20 Y C 1.513 177.493 175.900 0.133 0.000 1.165 20 Y CA 0.438 58.629 58.100 0.153 0.000 1.473 20 Y CB 0.334 38.897 38.460 0.173 0.000 1.224 20 Y HN 0.346 nan 8.280 nan 0.000 0.533 21 R N 4.148 124.412 120.500 -0.394 0.000 3.516 21 R HA -0.215 4.127 4.340 0.004 0.000 0.271 21 R C 1.003 177.231 176.300 -0.119 0.000 1.098 21 R CA 0.978 56.918 56.100 -0.267 0.000 0.732 21 R CB -2.213 27.945 30.300 -0.235 0.000 1.152 21 R HN 1.413 nan 8.270 nan 0.000 0.455 22 G N -0.550 108.204 108.800 -0.077 0.000 2.162 22 G HA2 -0.326 3.637 3.960 0.004 0.000 0.260 22 G HA3 -0.326 3.637 3.960 0.004 0.000 0.260 22 G C 0.259 175.121 174.900 -0.064 0.000 0.976 22 G CA 0.355 45.422 45.100 -0.056 0.000 0.655 22 G HN 0.431 nan 8.290 nan 0.000 0.533 23 I N 2.597 123.134 120.570 -0.056 0.000 2.297 23 I HA 0.388 4.561 4.170 0.004 0.000 0.291 23 I C 1.172 177.275 176.117 -0.024 0.000 1.033 23 I CA -0.251 60.936 61.300 -0.188 0.000 1.253 23 I CB 1.392 39.066 38.000 -0.542 0.000 1.396 23 I HN 0.312 nan 8.210 nan 0.000 0.476 24 S N 5.552 121.239 115.700 -0.022 0.000 2.579 24 S HA 0.069 4.542 4.470 0.004 0.000 0.275 24 S C 0.978 175.682 174.600 0.173 0.000 1.345 24 S CA -0.660 57.592 58.200 0.086 0.000 1.031 24 S CB 1.205 64.450 63.200 0.076 0.000 0.892 24 S HN 0.624 nan 8.310 nan 0.000 0.529 25 L N 2.456 123.817 121.223 0.229 0.000 2.079 25 L HA 0.021 4.364 4.340 0.004 0.000 0.210 25 L C 2.591 179.602 176.870 0.236 0.000 1.081 25 L CA 2.376 57.384 54.840 0.280 0.000 0.752 25 L CB -1.607 40.554 42.059 0.171 0.000 0.896 25 L HN 0.957 nan 8.230 nan 0.000 0.433 26 A N -0.637 122.293 122.820 0.184 0.000 1.978 26 A HA -0.225 4.097 4.320 0.004 0.000 0.220 26 A C 2.130 179.822 177.584 0.179 0.000 1.170 26 A CA 1.896 54.057 52.037 0.207 0.000 0.636 26 A CB -0.728 18.396 19.000 0.207 0.000 0.810 26 A HN 0.640 nan 8.150 nan 0.000 0.448 27 N N -1.257 117.519 118.700 0.126 0.000 2.216 27 N HA -0.135 4.608 4.740 0.004 0.000 0.183 27 N C 1.572 177.091 175.510 0.016 0.000 1.017 27 N CA 1.223 54.331 53.050 0.096 0.000 0.861 27 N CB -0.355 38.133 38.487 0.000 0.000 0.986 27 N HN 0.772 nan 8.380 nan 0.000 0.428 28 W N 1.108 122.405 121.300 -0.004 0.000 2.402 28 W HA 0.037 4.699 4.660 0.004 0.000 0.286 28 W C 2.329 178.867 176.519 0.032 0.000 1.221 28 W CA 0.127 57.442 57.345 -0.050 0.000 1.257 28 W CB -0.103 29.315 29.460 -0.070 0.000 1.120 28 W HN -0.002 nan 8.180 nan 0.000 0.551 29 M N -0.872 118.870 119.600 0.237 0.000 2.132 29 M HA -0.181 4.301 4.480 0.004 0.000 0.263 29 M C 2.205 178.471 176.300 -0.056 0.000 1.065 29 M CA 1.183 56.567 55.300 0.140 0.000 1.122 29 M CB -1.886 30.809 32.600 0.157 0.000 1.365 29 M HN 0.184 nan 8.290 nan 0.000 0.411 30 c N 0.624 119.030 118.600 -0.323 0.000 2.429 30 c HA -0.154 4.419 4.570 0.004 0.000 0.277 30 c C 2.823 176.875 174.090 -0.063 0.000 1.262 30 c CA 0.854 56.812 56.329 -0.618 0.000 1.733 30 c CB -1.241 41.022 42.510 -0.412 0.000 2.010 30 c HN 0.528 nan 8.230 nan 0.000 0.483 31 L N 2.063 123.332 121.223 0.078 0.000 1.994 31 L HA 0.062 4.404 4.340 0.004 0.000 0.208 31 L C 2.657 179.564 176.870 0.061 0.000 1.071 31 L CA 2.703 57.598 54.840 0.092 0.000 0.745 31 L CB -1.007 41.009 42.059 -0.072 0.000 0.892 31 L HN 0.329 nan 8.230 nan 0.000 0.431 32 A N -0.429 122.464 122.820 0.122 0.000 1.933 32 A HA -0.264 4.059 4.320 0.004 0.000 0.218 32 A C 2.322 179.821 177.584 -0.141 0.000 1.175 32 A CA 1.995 54.052 52.037 0.034 0.000 0.628 32 A CB -0.670 18.368 19.000 0.064 0.000 0.814 32 A HN 0.512 nan 8.150 nan 0.000 0.444 33 K N -0.754 119.464 120.400 -0.303 0.000 2.009 33 K HA -0.184 4.139 4.320 0.004 0.000 0.210 33 K C 1.558 177.705 176.600 -0.755 0.000 1.049 33 K CA 2.060 57.804 56.287 -0.905 0.000 0.929 33 K CB -0.620 31.369 32.500 -0.852 0.000 0.714 33 K HN 0.638 nan 8.250 nan 0.000 0.440 34 W N 0.918 122.109 121.300 -0.182 0.000 2.576 34 W HA 0.083 4.744 4.660 0.002 0.000 0.270 34 W C 2.075 178.556 176.519 -0.063 0.000 1.255 34 W CA 0.124 57.407 57.345 -0.103 0.000 1.314 34 W CB 0.242 29.662 29.460 -0.068 0.000 1.101 34 W HN 0.095 nan 8.180 nan 0.000 0.595 35 E N -0.206 120.054 120.200 0.100 0.000 2.051 35 E HA -0.106 4.247 4.350 0.004 0.000 0.189 35 E C 1.975 178.598 176.600 0.038 0.000 0.979 35 E CA 1.829 58.286 56.400 0.095 0.000 0.803 35 E CB -0.451 29.295 29.700 0.078 0.000 0.761 35 E HN 0.307 nan 8.360 nan 0.000 0.451 36 S N -2.304 113.365 115.700 -0.050 0.000 2.728 36 S HA 0.321 4.794 4.470 0.004 0.000 0.257 36 S C 1.285 175.809 174.600 -0.128 0.000 1.060 36 S CA 0.477 58.643 58.200 -0.058 0.000 1.126 36 S CB 1.052 64.228 63.200 -0.040 0.000 1.099 36 S HN 0.246 nan 8.310 nan 0.000 0.617 37 G N 1.410 110.035 108.800 -0.291 0.000 2.198 37 G HA2 -0.290 3.673 3.960 0.004 0.000 0.257 37 G HA3 -0.290 3.673 3.960 0.004 0.000 0.257 37 G C 0.210 174.941 174.900 -0.280 0.000 1.042 37 G CA 0.025 44.865 45.100 -0.432 0.000 0.791 37 G HN 0.930 nan 8.290 nan 0.000 0.502 38 Y N -3.002 117.232 120.300 -0.109 0.000 3.929 38 Y HA -0.190 4.363 4.550 0.006 0.000 0.225 38 Y C 0.745 176.654 175.900 0.014 0.000 1.200 38 Y CA 0.429 58.478 58.100 -0.084 0.000 1.791 38 Y CB -2.255 36.188 38.460 -0.027 0.000 1.561 38 Y HN 0.716 nan 8.280 nan 0.000 0.657 39 N N 0.666 119.425 118.700 0.098 0.000 2.444 39 N HA 0.311 5.054 4.740 0.004 0.000 0.262 39 N C 0.965 176.516 175.510 0.067 0.000 0.974 39 N CA 0.252 53.357 53.050 0.091 0.000 0.933 39 N CB 1.250 39.763 38.487 0.044 0.000 1.137 39 N HN 0.218 nan 8.380 nan 0.000 0.498 40 T N 1.213 115.830 114.554 0.105 0.000 2.962 40 T HA -0.142 4.211 4.350 0.004 0.000 0.270 40 T C 1.275 176.023 174.700 0.079 0.000 1.088 40 T CA 0.990 63.141 62.100 0.085 0.000 1.127 40 T CB -0.104 68.841 68.868 0.128 0.000 0.883 40 T HN 0.685 nan 8.240 nan 0.000 0.493 41 R N 1.332 121.874 120.500 0.071 0.000 2.359 41 R HA 0.645 4.987 4.340 0.004 0.000 0.231 41 R C 0.775 177.120 176.300 0.076 0.000 0.913 41 R CA 0.026 56.172 56.100 0.077 0.000 1.075 41 R CB -0.285 30.050 30.300 0.058 0.000 1.087 41 R HN 0.289 nan 8.270 nan 0.000 0.515 42 A N 1.525 124.383 122.820 0.064 0.000 2.520 42 A HA 0.309 4.632 4.320 0.004 0.000 0.245 42 A C 0.152 177.767 177.584 0.051 0.000 1.072 42 A CA 0.467 52.533 52.037 0.049 0.000 0.761 42 A CB 0.014 19.037 19.000 0.038 0.000 1.004 42 A HN 0.527 nan 8.150 nan 0.000 0.499 43 T N 0.240 114.802 114.554 0.014 0.000 2.893 43 T HA 0.649 5.002 4.350 0.004 0.000 0.293 43 T C -0.861 173.807 174.700 -0.053 0.000 1.027 43 T CA -0.863 61.196 62.100 -0.069 0.000 0.988 43 T CB 1.446 70.265 68.868 -0.082 0.000 1.043 43 T HN 0.537 nan 8.240 nan 0.000 0.461 44 N N 1.023 119.670 118.700 -0.089 0.000 2.480 44 N HA 0.407 5.150 4.740 0.004 0.000 0.289 44 N C -2.027 173.485 175.510 0.004 0.000 1.073 44 N CA -0.612 52.433 53.050 -0.009 0.000 0.885 44 N CB 1.358 39.856 38.487 0.019 0.000 1.421 44 N HN 0.733 nan 8.380 nan 0.000 0.503 45 Y N 2.738 122.996 120.300 -0.071 0.000 2.316 45 Y HA 0.414 4.966 4.550 0.003 0.000 0.331 45 Y C -0.506 175.382 175.900 -0.019 0.000 1.083 45 Y CA -0.452 57.615 58.100 -0.054 0.000 1.206 45 Y CB 0.658 39.094 38.460 -0.040 0.000 1.195 45 Y HN 0.457 nan 8.280 nan 0.000 0.497 46 N N 5.876 124.165 118.700 -0.685 0.000 2.609 46 N HA 0.248 4.991 4.740 0.004 0.000 0.234 46 N C 0.452 175.501 175.510 -0.767 0.000 1.001 46 N CA 0.268 53.025 53.050 -0.490 0.000 0.926 46 N CB 1.691 40.019 38.487 -0.266 0.000 1.130 46 N HN 0.877 nan 8.380 nan 0.000 0.510 47 A N 2.101 124.597 122.820 -0.539 0.000 1.978 47 A HA -0.113 4.209 4.320 0.004 0.000 0.220 47 A C 2.083 179.574 177.584 -0.155 0.000 1.170 47 A CA 2.028 53.906 52.037 -0.264 0.000 0.636 47 A CB -0.667 18.349 19.000 0.026 0.000 0.810 47 A HN 0.610 nan 8.150 nan 0.000 0.448 48 G N 0.302 109.019 108.800 -0.139 0.000 2.418 48 G HA2 -0.211 3.752 3.960 0.004 0.000 0.217 48 G HA3 -0.211 3.752 3.960 0.004 0.000 0.217 48 G C 1.030 175.882 174.900 -0.080 0.000 1.158 48 G CA 1.474 46.527 45.100 -0.079 0.000 0.771 48 G HN 0.719 nan 8.290 nan 0.000 0.545 49 D N -1.803 118.523 120.400 -0.123 0.000 2.503 49 D HA 0.080 4.723 4.640 0.004 0.000 0.218 49 D C 0.996 177.230 176.300 -0.109 0.000 1.183 49 D CA -0.551 53.393 54.000 -0.094 0.000 0.827 49 D CB -0.219 40.538 40.800 -0.073 0.000 1.034 49 D HN 0.260 nan 8.370 nan 0.000 0.510 50 R N -0.156 120.237 120.500 -0.178 0.000 3.770 50 R HA -0.144 4.199 4.340 0.004 0.000 0.305 50 R C -0.208 176.063 176.300 -0.048 0.000 1.184 50 R CA 0.993 57.037 56.100 -0.093 0.000 0.823 50 R CB -2.766 27.570 30.300 0.061 0.000 1.285 50 R HN 0.497 nan 8.270 nan 0.000 0.499 51 S N -1.435 114.164 115.700 -0.168 0.000 2.681 51 S HA 0.766 5.239 4.470 0.004 0.000 0.299 51 S C 0.071 174.636 174.600 -0.058 0.000 1.113 51 S CA -0.617 57.547 58.200 -0.060 0.000 1.013 51 S CB 2.765 65.917 63.200 -0.080 0.000 1.076 51 S HN 0.088 nan 8.310 nan 0.000 0.534 52 T N 1.627 116.208 114.554 0.044 0.000 2.893 52 T HA 0.488 4.841 4.350 0.004 0.000 0.293 52 T C -1.692 172.942 174.700 -0.110 0.000 1.027 52 T CA -0.725 61.331 62.100 -0.073 0.000 0.988 52 T CB 1.370 70.122 68.868 -0.193 0.000 1.043 52 T HN 0.628 nan 8.240 nan 0.000 0.461 53 D N 1.866 122.179 120.400 -0.145 0.000 2.232 53 D HA 0.357 5.000 4.640 0.004 0.000 0.242 53 D C -0.888 175.345 176.300 -0.112 0.000 1.093 53 D CA -0.028 53.988 54.000 0.026 0.000 0.845 53 D CB 1.125 41.992 40.800 0.112 0.000 1.124 53 D HN 0.432 nan 8.370 nan 0.000 0.467 54 Y N 0.484 120.893 120.300 0.181 0.000 2.393 54 Y HA 0.497 5.051 4.550 0.006 0.000 0.341 54 Y C 1.206 177.194 175.900 0.148 0.000 0.988 54 Y CA -0.308 57.882 58.100 0.149 0.000 1.078 54 Y CB 2.074 40.616 38.460 0.137 0.000 1.203 54 Y HN 0.644 nan 8.280 nan 0.000 0.453 55 G N 1.986 110.939 108.800 0.255 0.000 2.681 55 G HA2 -0.298 3.665 3.960 0.004 0.000 0.220 55 G HA3 -0.298 3.665 3.960 0.004 0.000 0.220 55 G C 0.625 175.561 174.900 0.060 0.000 1.353 55 G CA -0.064 45.128 45.100 0.154 0.000 0.872 55 G HN 0.827 nan 8.290 nan 0.000 0.557 56 I N -0.945 119.580 120.570 -0.075 0.000 2.335 56 I HA -0.025 4.148 4.170 0.004 0.000 0.251 56 I C 1.959 177.855 176.117 -0.369 0.000 1.129 56 I CA 1.836 62.960 61.300 -0.293 0.000 1.402 56 I CB -0.134 37.548 38.000 -0.530 0.000 1.069 56 I HN 0.369 nan 8.210 nan 0.000 0.424 57 F N 0.654 120.641 119.950 0.061 0.000 2.664 57 F HA 0.230 4.760 4.527 0.005 0.000 0.303 57 F C 0.601 176.538 175.800 0.228 0.000 1.092 57 F CA -0.512 57.513 58.000 0.041 0.000 1.305 57 F CB -0.242 38.790 39.000 0.052 0.000 1.054 57 F HN -0.022 nan 8.300 nan 0.000 0.565 58 Q N 1.172 121.181 119.800 0.350 0.000 2.448 58 Q HA -0.209 4.134 4.340 0.004 0.000 0.356 58 Q C -0.335 175.972 176.000 0.513 0.000 1.430 58 Q CA 0.638 56.661 55.803 0.368 0.000 1.011 58 Q CB -1.640 27.285 28.738 0.312 0.000 1.203 58 Q HN 0.466 nan 8.270 nan 0.000 0.351 59 I N 1.249 122.109 120.570 0.483 0.000 2.395 59 I HA 0.114 4.287 4.170 0.004 0.000 0.289 59 I C 1.219 177.619 176.117 0.471 0.000 1.023 59 I CA -0.176 61.406 61.300 0.470 0.000 1.350 59 I CB 0.768 39.010 38.000 0.403 0.000 1.409 59 I HN 0.186 nan 8.210 nan 0.000 0.507 60 N N 3.892 122.890 118.700 0.497 0.000 2.497 60 N HA -0.005 4.738 4.740 0.004 0.000 0.271 60 N C 1.040 176.754 175.510 0.340 0.000 1.142 60 N CA -0.024 53.272 53.050 0.411 0.000 0.965 60 N CB 1.242 39.963 38.487 0.390 0.000 1.077 60 N HN 0.721 nan 8.380 nan 0.000 0.462 61 S N 3.356 119.213 115.700 0.261 0.000 2.555 61 S HA -0.093 4.380 4.470 0.004 0.000 0.230 61 S C 1.668 176.229 174.600 -0.066 0.000 0.978 61 S CA 0.408 58.705 58.200 0.162 0.000 0.934 61 S CB 0.025 63.392 63.200 0.278 0.000 0.766 61 S HN 0.698 nan 8.310 nan 0.000 0.533 62 R N -0.069 120.275 120.500 -0.260 0.000 2.119 62 R HA 0.030 4.373 4.340 0.004 0.000 0.222 62 R C 1.004 176.827 176.300 -0.796 0.000 1.088 62 R CA 1.330 57.057 56.100 -0.621 0.000 0.984 62 R CB -0.046 29.650 30.300 -1.007 0.000 0.884 62 R HN 0.643 nan 8.270 nan 0.000 0.447 63 Y N -3.695 116.362 120.300 -0.405 0.000 2.512 63 Y HA 0.212 4.765 4.550 0.004 0.000 0.268 63 Y C 1.041 176.409 175.900 -0.887 0.000 1.102 63 Y CA -0.685 56.933 58.100 -0.803 0.000 1.261 63 Y CB -0.050 37.632 38.460 -1.297 0.000 1.250 63 Y HN 0.002 nan 8.280 nan 0.000 0.506 64 W N 0.246 121.616 121.300 0.115 0.000 2.808 64 W HA 0.364 5.026 4.660 0.004 0.000 0.266 64 W C 0.400 176.925 176.519 0.011 0.000 1.247 64 W CA -0.203 57.172 57.345 0.051 0.000 1.440 64 W CB 0.424 29.931 29.460 0.078 0.000 1.040 64 W HN 0.025 nan 8.180 nan 0.000 0.606 65 c N -0.361 118.341 118.600 0.170 0.000 3.090 65 c HA 0.668 5.241 4.570 0.004 0.000 0.305 65 c C -0.682 173.408 174.090 -0.000 0.000 1.292 65 c CA -1.306 55.068 56.329 0.073 0.000 1.482 65 c CB 1.076 43.623 42.510 0.061 0.000 1.897 65 c HN 0.147 nan 8.230 nan 0.000 0.469 66 N N 0.976 119.657 118.700 -0.031 0.000 2.419 66 N HA 0.491 5.233 4.740 0.004 0.000 0.277 66 N C -0.028 175.447 175.510 -0.058 0.000 1.006 66 N CA -0.073 52.954 53.050 -0.038 0.000 0.923 66 N CB 1.177 39.649 38.487 -0.025 0.000 1.140 66 N HN 0.887 nan 8.380 nan 0.000 0.488 67 D N 2.056 122.439 120.400 -0.027 0.000 2.500 67 D HA 0.203 4.846 4.640 0.004 0.000 0.217 67 D C 1.150 177.463 176.300 0.021 0.000 1.159 67 D CA 0.315 54.307 54.000 -0.013 0.000 0.828 67 D CB -0.321 40.509 40.800 0.051 0.000 1.039 67 D HN 0.688 nan 8.370 nan 0.000 0.512 68 G N 2.202 111.008 108.800 0.010 0.000 2.412 68 G HA2 -0.444 3.519 3.960 0.004 0.000 0.252 68 G HA3 -0.444 3.519 3.960 0.004 0.000 0.252 68 G C 0.996 175.908 174.900 0.021 0.000 1.038 68 G CA 0.847 45.954 45.100 0.011 0.000 0.628 68 G HN 0.633 nan 8.290 nan 0.000 0.531 69 K N 0.239 120.665 120.400 0.043 0.000 2.397 69 K HA 0.432 4.755 4.320 0.004 0.000 0.202 69 K C -0.028 176.607 176.600 0.059 0.000 1.022 69 K CA 0.427 56.744 56.287 0.049 0.000 1.141 69 K CB 0.419 32.955 32.500 0.060 0.000 0.857 69 K HN 0.207 nan 8.250 nan 0.000 0.514 70 T N 3.683 118.261 114.554 0.041 0.000 2.749 70 T HA 0.302 4.654 4.350 0.004 0.000 0.287 70 T C -2.546 172.139 174.700 -0.025 0.000 0.970 70 T CA -1.578 60.532 62.100 0.018 0.000 0.980 70 T CB 1.460 70.328 68.868 0.001 0.000 0.924 70 T HN 0.052 nan 8.240 nan 0.000 0.456 71 P HA 0.216 nan 4.420 nan 0.000 0.267 71 P C 0.978 178.234 177.300 -0.073 0.000 1.200 71 P CA 0.259 63.336 63.100 -0.038 0.000 0.772 71 P CB 0.280 31.964 31.700 -0.027 0.000 0.855 72 G N 1.292 110.053 108.800 -0.066 0.000 2.416 72 G HA2 -0.122 3.840 3.960 0.004 0.000 0.301 72 G HA3 -0.122 3.840 3.960 0.004 0.000 0.301 72 G C 0.491 175.312 174.900 -0.132 0.000 0.985 72 G CA 0.238 45.288 45.100 -0.083 0.000 0.934 72 G HN 0.810 nan 8.290 nan 0.000 0.513 73 A N -1.428 121.313 122.820 -0.132 0.000 2.287 73 A HA 0.876 5.199 4.320 0.004 0.000 0.273 73 A C 0.403 177.892 177.584 -0.159 0.000 1.091 73 A CA 0.243 52.171 52.037 -0.181 0.000 0.817 73 A CB 1.454 20.370 19.000 -0.141 0.000 1.069 73 A HN 1.205 nan 8.150 nan 0.000 0.492 74 V N 0.442 120.233 119.914 -0.205 0.000 3.160 74 V HA 0.528 4.651 4.120 0.004 0.000 0.310 74 V C -0.591 175.380 176.094 -0.204 0.000 1.181 74 V CA -0.883 61.309 62.300 -0.179 0.000 1.047 74 V CB 2.315 34.027 31.823 -0.185 0.000 1.068 74 V HN 0.866 nan 8.190 nan 0.000 0.441 75 N N 0.335 118.898 118.700 -0.228 0.000 2.750 75 N HA 0.479 5.222 4.740 0.004 0.000 0.253 75 N C 0.471 175.655 175.510 -0.542 0.000 1.408 75 N CA 0.341 53.223 53.050 -0.280 0.000 0.780 75 N CB 1.456 39.823 38.487 -0.200 0.000 1.191 75 N HN 0.800 nan 8.380 nan 0.000 0.511 76 A N 1.570 124.188 122.820 -0.338 0.000 1.858 76 A HA -0.033 4.290 4.320 0.004 0.000 0.216 76 A C 2.010 179.537 177.584 -0.094 0.000 1.190 76 A CA 1.976 53.891 52.037 -0.204 0.000 0.617 76 A CB -0.598 18.376 19.000 -0.044 0.000 0.827 76 A HN 0.524 nan 8.150 nan 0.000 0.443 77 A N -2.308 120.587 122.820 0.125 0.000 2.066 77 A HA 0.106 4.429 4.320 0.004 0.000 0.218 77 A C 0.966 178.663 177.584 0.187 0.000 1.157 77 A CA 1.526 53.682 52.037 0.199 0.000 0.670 77 A CB -0.600 18.543 19.000 0.238 0.000 0.804 77 A HN 0.870 nan 8.150 nan 0.000 0.453 78 H N -3.069 116.062 119.070 0.102 0.000 3.022 78 H HA -0.111 4.448 4.556 0.005 0.000 0.258 78 H C -0.239 175.116 175.328 0.045 0.000 1.212 78 H CA 0.673 56.756 56.048 0.058 0.000 1.126 78 H CB -2.109 27.681 29.762 0.046 0.000 1.267 78 H HN 0.452 nan 8.280 nan 0.000 0.345 79 L N -0.001 121.288 121.223 0.110 0.000 2.375 79 L HA 0.426 4.769 4.340 0.004 0.000 0.268 79 L C 0.802 177.687 176.870 0.025 0.000 1.058 79 L CA -0.578 54.305 54.840 0.071 0.000 0.803 79 L CB 1.612 43.713 42.059 0.071 0.000 1.212 79 L HN 0.227 nan 8.230 nan 0.000 0.451 80 S N -0.154 115.547 115.700 0.001 0.000 2.565 80 S HA 0.062 4.535 4.470 0.004 0.000 0.274 80 S C 1.031 175.572 174.600 -0.097 0.000 1.309 80 S CA -0.833 57.342 58.200 -0.042 0.000 1.043 80 S CB 0.996 64.177 63.200 -0.033 0.000 0.939 80 S HN 0.722 nan 8.310 nan 0.000 0.504 81 c N 3.413 121.885 118.600 -0.213 0.000 2.419 81 c HA -0.009 4.563 4.570 0.004 0.000 0.283 81 c C 2.999 176.867 174.090 -0.369 0.000 1.373 81 c CA 0.962 57.024 56.329 -0.446 0.000 1.781 81 c CB -1.802 40.074 42.510 -1.057 0.000 1.886 81 c HN 0.990 nan 8.230 nan 0.000 0.520 82 S N 0.989 116.563 115.700 -0.210 0.000 2.399 82 S HA -0.113 4.359 4.470 0.004 0.000 0.231 82 S C 1.986 176.564 174.600 -0.036 0.000 1.022 82 S CA 1.409 59.554 58.200 -0.092 0.000 0.983 82 S CB -0.209 62.961 63.200 -0.049 0.000 0.803 82 S HN 0.646 nan 8.310 nan 0.000 0.480 83 A N 0.815 123.615 122.820 -0.033 0.000 2.067 83 A HA 0.194 4.517 4.320 0.004 0.000 0.219 83 A C 1.797 179.398 177.584 0.028 0.000 1.158 83 A CA 0.831 52.870 52.037 0.004 0.000 0.661 83 A CB -0.453 18.553 19.000 0.010 0.000 0.801 83 A HN 0.601 nan 8.150 nan 0.000 0.452 84 L N -0.905 120.336 121.223 0.030 0.000 2.611 84 L HA 0.210 4.553 4.340 0.004 0.000 0.229 84 L C 0.940 177.876 176.870 0.110 0.000 1.137 84 L CA 0.038 54.929 54.840 0.086 0.000 0.901 84 L CB -0.025 42.113 42.059 0.132 0.000 1.098 84 L HN 0.295 nan 8.230 nan 0.000 0.456 85 L N -0.892 120.383 121.223 0.086 0.000 2.808 85 L HA 0.218 4.560 4.340 0.004 0.000 0.246 85 L C 0.617 177.528 176.870 0.068 0.000 1.153 85 L CA -0.104 54.795 54.840 0.099 0.000 0.956 85 L CB 0.280 42.408 42.059 0.114 0.000 1.270 85 L HN 0.297 nan 8.230 nan 0.000 0.528 86 Q N 0.058 119.893 119.800 0.057 0.000 2.382 86 Q HA 0.036 4.379 4.340 0.004 0.000 0.229 86 Q C 0.103 176.136 176.000 0.055 0.000 1.006 86 Q CA -0.438 55.392 55.803 0.045 0.000 0.916 86 Q CB 1.305 30.066 28.738 0.038 0.000 1.235 86 Q HN 0.019 nan 8.270 nan 0.000 0.512 87 D N 0.223 120.645 120.400 0.036 0.000 2.183 87 D HA -0.090 4.552 4.640 0.004 0.000 0.203 87 D C 0.198 176.545 176.300 0.077 0.000 0.969 87 D CA 0.867 54.884 54.000 0.029 0.000 0.842 87 D CB 0.067 40.848 40.800 -0.032 0.000 0.957 87 D HN 0.340 nan 8.370 nan 0.000 0.484 88 N N 1.316 120.053 118.700 0.061 0.000 2.411 88 N HA 0.014 4.756 4.740 0.004 0.000 0.259 88 N C 0.826 176.384 175.510 0.081 0.000 1.103 88 N CA -0.112 52.983 53.050 0.074 0.000 0.954 88 N CB 0.686 39.196 38.487 0.039 0.000 1.085 88 N HN 0.124 nan 8.380 nan 0.000 0.485 89 I N 1.350 121.981 120.570 0.100 0.000 3.749 89 I HA 0.201 4.373 4.170 0.004 0.000 0.314 89 I C 1.528 177.655 176.117 0.016 0.000 1.267 89 I CA -0.262 61.064 61.300 0.044 0.000 1.169 89 I CB -0.023 37.957 38.000 -0.034 0.000 1.009 89 I HN 0.327 nan 8.210 nan 0.000 0.444 90 A N 1.953 124.782 122.820 0.014 0.000 1.883 90 A HA -0.221 4.102 4.320 0.004 0.000 0.217 90 A C 1.950 179.529 177.584 -0.008 0.000 1.186 90 A CA 2.277 54.309 52.037 -0.009 0.000 0.624 90 A CB -0.582 18.415 19.000 -0.005 0.000 0.822 90 A HN 0.514 nan 8.150 nan 0.000 0.444 91 D N -0.172 120.236 120.400 0.014 0.000 2.149 91 D HA 0.012 4.654 4.640 0.004 0.000 0.201 91 D C 2.206 178.532 176.300 0.042 0.000 0.972 91 D CA 1.357 55.371 54.000 0.023 0.000 0.835 91 D CB -0.414 40.406 40.800 0.032 0.000 0.966 91 D HN 0.441 nan 8.370 nan 0.000 0.476 92 A N 0.712 123.575 122.820 0.071 0.000 1.930 92 A HA -0.104 4.219 4.320 0.004 0.000 0.217 92 A C 2.505 180.182 177.584 0.156 0.000 1.175 92 A CA 0.907 53.034 52.037 0.150 0.000 0.627 92 A CB -0.594 18.498 19.000 0.154 0.000 0.815 92 A HN 0.130 nan 8.150 nan 0.000 0.443 93 V N -0.289 119.657 119.914 0.054 0.000 2.358 93 V HA -0.200 3.923 4.120 0.004 0.000 0.246 93 V C 3.042 178.998 176.094 -0.230 0.000 1.047 93 V CA 1.780 64.006 62.300 -0.122 0.000 1.035 93 V CB -1.030 30.695 31.823 -0.164 0.000 0.658 93 V HN 0.602 nan 8.190 nan 0.000 0.452 94 A N -0.075 122.665 122.820 -0.133 0.000 1.933 94 A HA -0.124 4.198 4.320 0.004 0.000 0.218 94 A C 2.394 179.918 177.584 -0.100 0.000 1.175 94 A CA 2.093 54.055 52.037 -0.126 0.000 0.628 94 A CB -0.675 18.294 19.000 -0.052 0.000 0.814 94 A HN 0.562 nan 8.150 nan 0.000 0.444 95 A N -0.165 122.629 122.820 -0.043 0.000 1.873 95 A HA 0.215 4.537 4.320 0.004 0.000 0.215 95 A C 2.511 180.022 177.584 -0.122 0.000 1.186 95 A CA 1.916 53.944 52.037 -0.016 0.000 0.616 95 A CB -1.043 18.004 19.000 0.079 0.000 0.823 95 A HN 1.062 nan 8.150 nan 0.000 0.442 96 A N -0.142 122.592 122.820 -0.144 0.000 1.940 96 A HA -0.184 4.139 4.320 0.004 0.000 0.219 96 A C 2.102 179.587 177.584 -0.165 0.000 1.176 96 A CA 1.891 53.823 52.037 -0.174 0.000 0.631 96 A CB -0.428 18.166 19.000 -0.677 0.000 0.814 96 A HN 0.556 nan 8.150 nan 0.000 0.446 97 K N -0.987 119.216 120.400 -0.328 0.000 2.057 97 K HA -0.165 4.158 4.320 0.004 0.000 0.206 97 K C 2.344 178.921 176.600 -0.039 0.000 1.050 97 K CA 1.476 57.567 56.287 -0.327 0.000 0.935 97 K CB -0.143 31.943 32.500 -0.690 0.000 0.715 97 K HN 0.351 nan 8.250 nan 0.000 0.439 98 R N 1.452 121.894 120.500 -0.095 0.000 2.073 98 R HA -0.104 4.239 4.340 0.004 0.000 0.234 98 R C 1.901 178.057 176.300 -0.240 0.000 1.134 98 R CA 1.441 57.511 56.100 -0.050 0.000 0.952 98 R CB -0.881 29.433 30.300 0.024 0.000 0.850 98 R HN -0.039 nan 8.270 nan 0.000 0.433 99 V N 0.836 120.380 119.914 -0.617 0.000 2.282 99 V HA -0.259 3.864 4.120 0.004 0.000 0.249 99 V C 2.276 178.099 176.094 -0.452 0.000 1.057 99 V CA 2.007 63.638 62.300 -1.115 0.000 1.032 99 V CB -0.778 30.262 31.823 -1.305 0.000 0.645 99 V HN 0.482 nan 8.190 nan 0.000 0.447 100 V N -1.651 118.181 119.914 -0.137 0.000 3.444 100 V HA 0.002 4.125 4.120 0.004 0.000 0.271 100 V C 2.102 178.213 176.094 0.029 0.000 1.188 100 V CA 1.286 63.582 62.300 -0.006 0.000 1.168 100 V CB -1.044 30.863 31.823 0.139 0.000 0.810 100 V HN 0.401 nan 8.190 nan 0.000 0.500 101 R N 0.205 120.734 120.500 0.049 0.000 2.307 101 R HA 0.092 4.435 4.340 0.004 0.000 0.199 101 R C 0.192 176.513 176.300 0.035 0.000 1.000 101 R CA 0.380 56.517 56.100 0.061 0.000 1.023 101 R CB -0.037 30.324 30.300 0.101 0.000 0.908 101 R HN 0.563 nan 8.270 nan 0.000 0.473 102 D N -0.464 119.950 120.400 0.023 0.000 2.312 102 D HA 0.077 4.719 4.640 0.004 0.000 0.248 102 D C -1.337 174.958 176.300 -0.009 0.000 1.086 102 D CA -1.945 52.075 54.000 0.034 0.000 0.948 102 D CB 1.031 41.878 40.800 0.078 0.000 1.162 102 D HN -0.173 nan 8.370 nan 0.000 0.446 103 P HA -0.216 nan 4.420 nan 0.000 0.217 103 P C 0.951 178.227 177.300 -0.040 0.000 1.148 103 P CA 1.311 64.396 63.100 -0.024 0.000 0.834 103 P CB 0.347 32.036 31.700 -0.017 0.000 0.783 104 Q N -0.784 118.987 119.800 -0.048 0.000 2.224 104 Q HA 0.010 4.352 4.340 0.004 0.000 0.203 104 Q C 1.469 177.412 176.000 -0.096 0.000 0.970 104 Q CA 0.981 56.747 55.803 -0.062 0.000 0.865 104 Q CB -0.444 28.252 28.738 -0.070 0.000 0.922 104 Q HN 0.282 nan 8.270 nan 0.000 0.445 105 G N 1.035 109.769 108.800 -0.110 0.000 2.547 105 G HA2 -0.376 3.587 3.960 0.004 0.000 0.271 105 G HA3 -0.376 3.587 3.960 0.004 0.000 0.271 105 G C 0.484 175.264 174.900 -0.199 0.000 1.209 105 G CA 0.154 45.164 45.100 -0.150 0.000 0.959 105 G HN 0.371 nan 8.290 nan 0.000 0.563 106 I N 1.565 121.918 120.570 -0.361 0.000 2.567 106 I HA 0.022 4.195 4.170 0.004 0.000 0.257 106 I C 2.566 178.505 176.117 -0.296 0.000 1.184 106 I CA 1.811 62.802 61.300 -0.516 0.000 1.451 106 I CB -0.196 37.045 38.000 -1.265 0.000 1.089 106 I HN 0.476 nan 8.210 nan 0.000 0.441 107 R N 0.238 120.618 120.500 -0.201 0.000 2.357 107 R HA 0.035 4.378 4.340 0.004 0.000 0.202 107 R C 2.174 178.517 176.300 0.071 0.000 1.047 107 R CA 0.689 56.830 56.100 0.067 0.000 1.034 107 R CB -0.372 29.976 30.300 0.081 0.000 0.875 107 R HN 0.443 nan 8.270 nan 0.000 0.473 108 A N 0.564 123.355 122.820 -0.047 0.000 2.019 108 A HA -0.113 4.209 4.320 0.004 0.000 0.219 108 A C 0.346 177.854 177.584 -0.126 0.000 1.164 108 A CA 0.545 52.467 52.037 -0.191 0.000 0.644 108 A CB -0.103 18.604 19.000 -0.488 0.000 0.805 108 A HN 0.286 nan 8.150 nan 0.000 0.449 109 W N 0.112 121.440 121.300 0.046 0.000 2.332 109 W HA 0.371 5.033 4.660 0.004 0.000 0.306 109 W C 0.642 177.251 176.519 0.150 0.000 1.149 109 W CA -0.764 56.647 57.345 0.111 0.000 1.271 109 W CB 1.140 30.679 29.460 0.132 0.000 1.243 109 W HN -0.028 nan 8.180 nan 0.000 0.459 110 V N 3.841 123.933 119.914 0.297 0.000 2.490 110 V HA -0.315 3.808 4.120 0.004 0.000 0.250 110 V C 2.322 178.529 176.094 0.188 0.000 1.061 110 V CA 2.426 64.848 62.300 0.202 0.000 1.064 110 V CB -0.953 30.944 31.823 0.123 0.000 0.670 110 V HN 0.728 nan 8.190 nan 0.000 0.461 111 A N -0.965 121.992 122.820 0.228 0.000 1.978 111 A HA -0.295 4.028 4.320 0.004 0.000 0.220 111 A C 1.926 179.572 177.584 0.104 0.000 1.170 111 A CA 1.986 54.109 52.037 0.144 0.000 0.636 111 A CB -0.832 18.288 19.000 0.199 0.000 0.810 111 A HN 0.763 nan 8.150 nan 0.000 0.448 112 W N 0.574 121.911 121.300 0.062 0.000 2.381 112 W HA -0.131 4.531 4.660 0.005 0.000 0.301 112 W C 2.243 178.746 176.519 -0.026 0.000 1.205 112 W CA 1.784 59.131 57.345 0.003 0.000 1.285 112 W CB -0.124 29.349 29.460 0.022 0.000 1.133 112 W HN 0.257 nan 8.180 nan 0.000 0.521 113 R N 0.252 120.773 120.500 0.035 0.000 2.081 113 R HA -0.167 4.175 4.340 0.004 0.000 0.235 113 R C 1.960 178.108 176.300 -0.253 0.000 1.131 113 R CA 1.925 57.935 56.100 -0.149 0.000 0.960 113 R CB -0.773 29.556 30.300 0.049 0.000 0.856 113 R HN 0.161 nan 8.270 nan 0.000 0.436 114 N N 0.460 119.048 118.700 -0.187 0.000 2.106 114 N HA -0.128 4.615 4.740 0.004 0.000 0.188 114 N C 1.282 176.591 175.510 -0.335 0.000 1.029 114 N CA 1.408 54.326 53.050 -0.219 0.000 0.848 114 N CB -0.059 38.322 38.487 -0.176 0.000 1.007 114 N HN 0.331 nan 8.380 nan 0.000 0.423 115 R N -1.071 119.165 120.500 -0.439 0.000 2.437 115 R HA 0.382 4.725 4.340 0.004 0.000 0.257 115 R C 0.636 176.663 176.300 -0.455 0.000 0.927 115 R CA 0.077 55.838 56.100 -0.565 0.000 1.078 115 R CB -0.228 29.418 30.300 -1.090 0.000 1.161 115 R HN 0.185 nan 8.270 nan 0.000 0.529 116 c N 0.211 118.470 118.600 -0.568 0.000 2.544 116 c HA 0.146 4.719 4.570 0.004 0.000 0.475 116 c C 1.131 174.771 174.090 -0.751 0.000 1.360 116 c CA -0.129 55.844 56.329 -0.594 0.000 2.555 116 c CB 0.061 42.132 42.510 -0.731 0.000 3.012 116 c HN 0.505 nan 8.230 nan 0.000 0.552 117 Q N 2.067 121.093 119.800 -1.290 0.000 2.304 117 Q HA -0.005 4.338 4.340 0.004 0.000 0.301 117 Q C 0.029 175.778 176.000 -0.418 0.000 1.063 117 Q CA 1.068 56.258 55.803 -1.023 0.000 0.947 117 Q CB -0.153 27.953 28.738 -1.054 0.000 1.201 117 Q HN 0.676 nan 8.270 nan 0.000 0.389 118 N N 1.357 119.927 118.700 -0.217 0.000 2.741 118 N HA -0.239 4.504 4.740 0.004 0.000 0.251 118 N C -1.016 174.439 175.510 -0.092 0.000 1.112 118 N CA 0.797 53.781 53.050 -0.110 0.000 0.750 118 N CB -0.509 37.918 38.487 -0.100 0.000 1.119 118 N HN 0.581 nan 8.380 nan 0.000 0.561 119 R N 0.079 120.522 120.500 -0.095 0.000 2.923 119 R HA 0.342 4.685 4.340 0.004 0.000 0.252 119 R C -0.798 175.507 176.300 0.008 0.000 1.130 119 R CA -0.877 55.194 56.100 -0.047 0.000 1.043 119 R CB 0.779 31.046 30.300 -0.055 0.000 1.205 119 R HN -0.040 nan 8.270 nan 0.000 0.495 120 D N 1.534 121.949 120.400 0.025 0.000 2.339 120 D HA 0.086 4.729 4.640 0.004 0.000 0.241 120 D C 0.522 176.876 176.300 0.090 0.000 1.183 120 D CA -0.226 53.800 54.000 0.044 0.000 0.859 120 D CB 1.316 42.128 40.800 0.019 0.000 1.067 120 D HN 0.363 nan 8.370 nan 0.000 0.484 121 V N 1.943 121.946 119.914 0.149 0.000 3.376 121 V HA 0.267 4.390 4.120 0.004 0.000 0.313 121 V C 1.854 178.100 176.094 0.253 0.000 1.393 121 V CA -0.213 62.273 62.300 0.309 0.000 1.125 121 V CB -0.330 31.722 31.823 0.381 0.000 1.037 121 V HN 0.323 nan 8.190 nan 0.000 0.440 122 R N 1.858 122.427 120.500 0.114 0.000 2.105 122 R HA -0.211 4.132 4.340 0.004 0.000 0.239 122 R C 2.420 178.740 176.300 0.033 0.000 1.135 122 R CA 2.199 58.346 56.100 0.079 0.000 0.967 122 R CB -0.381 29.944 30.300 0.042 0.000 0.861 122 R HN 0.883 nan 8.270 nan 0.000 0.442 123 Q N -0.336 119.420 119.800 -0.073 0.000 2.248 123 Q HA -0.232 4.111 4.340 0.004 0.000 0.208 123 Q C 1.126 177.015 176.000 -0.184 0.000 0.984 123 Q CA 1.765 57.461 55.803 -0.179 0.000 0.875 123 Q CB -0.510 28.033 28.738 -0.324 0.000 0.910 123 Q HN 0.431 nan 8.270 nan 0.000 0.433 124 Y N 0.983 121.336 120.300 0.087 0.000 2.352 124 Y HA -0.051 4.501 4.550 0.003 0.000 0.292 124 Y C 2.175 178.116 175.900 0.068 0.000 1.136 124 Y CA 1.100 59.261 58.100 0.101 0.000 1.227 124 Y CB 0.315 38.859 38.460 0.140 0.000 0.991 124 Y HN 0.251 nan 8.280 nan 0.000 0.545 125 V N -3.740 116.276 119.914 0.170 0.000 3.432 125 V HA 0.257 4.379 4.120 0.004 0.000 0.298 125 V C 0.198 176.328 176.094 0.061 0.000 1.464 125 V CA -0.443 61.921 62.300 0.106 0.000 1.046 125 V CB -0.162 31.728 31.823 0.111 0.000 0.887 125 V HN -0.102 nan 8.190 nan 0.000 0.441 126 Q N 1.921 121.747 119.800 0.044 0.000 2.289 126 Q HA 0.509 4.852 4.340 0.004 0.000 0.273 126 Q C 1.357 177.368 176.000 0.018 0.000 1.029 126 Q CA 1.735 57.553 55.803 0.024 0.000 0.896 126 Q CB 0.546 29.289 28.738 0.008 0.000 1.182 126 Q HN 0.974 nan 8.270 nan 0.000 0.385 127 G N 1.780 110.591 108.800 0.017 0.000 2.176 127 G HA2 -0.323 3.640 3.960 0.004 0.000 0.253 127 G HA3 -0.323 3.640 3.960 0.004 0.000 0.253 127 G C 0.879 175.786 174.900 0.013 0.000 0.979 127 G CA 0.238 45.346 45.100 0.013 0.000 0.641 127 G HN 0.698 nan 8.290 nan 0.000 0.530 128 c N 0.791 119.401 118.600 0.017 0.000 2.539 128 c HA 0.509 5.081 4.570 0.004 0.000 0.268 128 c C 2.384 176.482 174.090 0.013 0.000 1.395 128 c CA 0.825 57.162 56.329 0.014 0.000 1.757 128 c CB -1.034 41.485 42.510 0.015 0.000 1.851 128 c HN 2.115 nan 8.230 nan 0.000 0.545 129 G N 0.902 109.711 108.800 0.016 0.000 2.147 129 G HA2 -0.157 3.806 3.960 0.004 0.000 0.244 129 G HA3 -0.157 3.806 3.960 0.004 0.000 0.244 129 G C 0.048 174.958 174.900 0.017 0.000 1.005 129 G CA 0.560 45.669 45.100 0.015 0.000 0.713 129 G HN 0.924 nan 8.290 nan 0.000 0.515 130 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