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 2bqc_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGVSLANWMc 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 0.000 176.603 176.600 0.006 0.000 0.988 1 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 1 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 2 V N 5.154 125.059 119.914 -0.015 0.000 2.333 2 V HA 0.404 4.526 4.120 0.004 0.000 0.274 2 V C -0.199 175.925 176.094 0.050 0.000 1.028 2 V CA -0.559 61.784 62.300 0.072 0.000 0.851 2 V CB 0.287 32.141 31.823 0.052 0.000 1.000 2 V HN 0.566 nan 8.190 nan 0.000 0.456 3 F N 2.804 122.762 119.950 0.014 0.000 2.450 3 F HA 0.255 4.784 4.527 0.003 0.000 0.339 3 F C 1.235 176.999 175.800 -0.059 0.000 1.146 3 F CA 0.078 58.048 58.000 -0.050 0.000 1.267 3 F CB 0.624 39.547 39.000 -0.128 0.000 1.178 3 F HN 0.465 nan 8.300 nan 0.000 0.585 4 E N 2.260 122.513 120.200 0.088 0.000 2.313 4 E HA 0.165 4.518 4.350 0.004 0.000 0.272 4 E C 0.925 177.475 176.600 -0.084 0.000 1.038 4 E CA -0.591 55.822 56.400 0.022 0.000 0.863 4 E CB 1.345 31.046 29.700 0.001 0.000 1.060 4 E HN 0.593 nan 8.360 nan 0.000 0.402 5 R N 1.521 121.939 120.500 -0.137 0.000 2.132 5 R HA -0.221 4.122 4.340 0.004 0.000 0.233 5 R C 1.915 178.108 176.300 -0.178 0.000 1.125 5 R CA 2.472 58.408 56.100 -0.274 0.000 0.914 5 R CB -0.489 29.780 30.300 -0.050 0.000 0.845 5 R HN 0.649 nan 8.270 nan 0.000 0.431 6 c N 0.592 119.153 118.600 -0.066 0.000 2.422 6 c HA -0.050 4.523 4.570 0.004 0.000 0.279 6 c C 2.566 176.643 174.090 -0.021 0.000 1.305 6 c CA 0.849 57.157 56.329 -0.034 0.000 1.757 6 c CB -0.944 41.560 42.510 -0.009 0.000 1.962 6 c HN 0.675 nan 8.230 nan 0.000 0.499 7 E N 0.780 120.981 120.200 0.003 0.000 2.051 7 E HA -0.247 4.105 4.350 0.004 0.000 0.192 7 E C 2.065 178.729 176.600 0.107 0.000 0.991 7 E CA 1.218 57.659 56.400 0.068 0.000 0.799 7 E CB -0.219 29.538 29.700 0.095 0.000 0.748 7 E HN 0.513 nan 8.360 nan 0.000 0.449 8 L N 1.032 122.275 121.223 0.033 0.000 2.046 8 L HA -0.070 4.273 4.340 0.004 0.000 0.208 8 L C 2.341 179.093 176.870 -0.198 0.000 1.077 8 L CA 2.184 56.874 54.840 -0.249 0.000 0.747 8 L CB -0.843 40.881 42.059 -0.559 0.000 0.896 8 L HN 0.202 nan 8.230 nan 0.000 0.432 9 A N -0.134 122.608 122.820 -0.130 0.000 1.873 9 A HA -0.272 4.051 4.320 0.004 0.000 0.218 9 A C 2.436 179.999 177.584 -0.035 0.000 1.193 9 A CA 2.180 54.181 52.037 -0.059 0.000 0.629 9 A CB -0.645 18.343 19.000 -0.020 0.000 0.826 9 A HN 0.529 nan 8.150 nan 0.000 0.447 10 R N -1.201 119.287 120.500 -0.021 0.000 2.096 10 R HA -0.077 4.265 4.340 0.004 0.000 0.235 10 R C 2.274 178.565 176.300 -0.015 0.000 1.127 10 R CA 1.691 57.787 56.100 -0.007 0.000 0.968 10 R CB -0.683 29.621 30.300 0.007 0.000 0.861 10 R HN 0.568 nan 8.270 nan 0.000 0.440 11 T N 1.645 116.186 114.554 -0.021 0.000 2.737 11 T HA -0.066 4.286 4.350 0.004 0.000 0.265 11 T C 1.900 176.553 174.700 -0.078 0.000 1.038 11 T CA 0.978 63.062 62.100 -0.028 0.000 1.144 11 T CB -0.125 68.744 68.868 0.001 0.000 0.866 11 T HN 0.124 nan 8.240 nan 0.000 0.434 12 L N 0.604 121.756 121.223 -0.119 0.000 2.083 12 L HA -0.107 4.236 4.340 0.004 0.000 0.209 12 L C 2.677 179.484 176.870 -0.105 0.000 1.083 12 L CA 1.365 56.120 54.840 -0.142 0.000 0.752 12 L CB -0.465 41.512 42.059 -0.137 0.000 0.899 12 L HN 0.228 nan 8.230 nan 0.000 0.433 13 K N 0.466 120.834 120.400 -0.053 0.000 2.026 13 K HA -0.229 4.094 4.320 0.004 0.000 0.208 13 K C 2.318 178.902 176.600 -0.027 0.000 1.048 13 K CA 1.388 57.662 56.287 -0.022 0.000 0.929 13 K CB -0.048 32.453 32.500 0.002 0.000 0.713 13 K HN 0.038 nan 8.250 nan 0.000 0.439 14 R N 0.292 120.774 120.500 -0.029 0.000 2.152 14 R HA -0.030 4.312 4.340 0.004 0.000 0.232 14 R C 1.546 177.823 176.300 -0.039 0.000 1.117 14 R CA 1.082 57.167 56.100 -0.024 0.000 0.981 14 R CB -0.049 30.242 30.300 -0.015 0.000 0.870 14 R HN 0.229 nan 8.270 nan 0.000 0.451 15 L N -0.213 120.969 121.223 -0.069 0.000 2.627 15 L HA 0.220 4.562 4.340 0.004 0.000 0.232 15 L C 0.860 177.657 176.870 -0.121 0.000 1.150 15 L CA 0.360 55.141 54.840 -0.098 0.000 0.917 15 L CB 0.340 42.322 42.059 -0.130 0.000 1.104 15 L HN 0.471 nan 8.230 nan 0.000 0.445 16 G N -0.207 108.546 108.800 -0.079 0.000 2.198 16 G HA2 -0.287 3.676 3.960 0.004 0.000 0.257 16 G HA3 -0.287 3.676 3.960 0.004 0.000 0.257 16 G C 0.791 175.657 174.900 -0.057 0.000 1.042 16 G CA 0.232 45.308 45.100 -0.040 0.000 0.791 16 G HN 0.174 nan 8.290 nan 0.000 0.502 17 M N -0.104 119.411 119.600 -0.142 0.000 2.476 17 M HA 0.127 4.610 4.480 0.004 0.000 0.262 17 M C 0.924 177.282 176.300 0.096 0.000 1.111 17 M CA 0.247 55.404 55.300 -0.238 0.000 1.127 17 M CB -0.453 31.764 32.600 -0.637 0.000 1.376 17 M HN 0.273 nan 8.290 nan 0.000 0.465 18 D N 1.241 121.706 120.400 0.108 0.000 2.349 18 D HA 0.280 4.923 4.640 0.004 0.000 0.266 18 D C 1.146 177.560 176.300 0.189 0.000 1.293 18 D CA 1.282 55.388 54.000 0.176 0.000 0.926 18 D CB 0.108 40.973 40.800 0.108 0.000 1.090 18 D HN 0.573 nan 8.370 nan 0.000 0.502 19 G N 3.646 112.587 108.800 0.235 0.000 2.143 19 G HA2 -0.334 3.629 3.960 0.004 0.000 0.249 19 G HA3 -0.334 3.629 3.960 0.004 0.000 0.249 19 G C 0.232 175.239 174.900 0.178 0.000 0.981 19 G CA 0.156 45.350 45.100 0.158 0.000 0.665 19 G HN 0.605 nan 8.290 nan 0.000 0.528 20 Y N 2.274 122.696 120.300 0.203 0.000 2.677 20 Y HA 0.362 4.915 4.550 0.004 0.000 0.335 20 Y C 1.506 177.494 175.900 0.146 0.000 1.162 20 Y CA 0.336 58.537 58.100 0.167 0.000 1.483 20 Y CB 0.334 38.900 38.460 0.176 0.000 1.209 20 Y HN 0.342 nan 8.280 nan 0.000 0.528 21 R N 4.101 124.365 120.500 -0.393 0.000 3.627 21 R HA -0.219 4.123 4.340 0.004 0.000 0.281 21 R C 1.030 177.257 176.300 -0.121 0.000 1.140 21 R CA 1.000 56.937 56.100 -0.273 0.000 0.761 21 R CB -2.186 27.959 30.300 -0.258 0.000 1.181 21 R HN 1.420 nan 8.270 nan 0.000 0.472 22 G N -1.903 106.850 108.800 -0.078 0.000 2.176 22 G HA2 -0.339 3.624 3.960 0.004 0.000 0.253 22 G HA3 -0.339 3.624 3.960 0.004 0.000 0.253 22 G C 0.125 174.978 174.900 -0.079 0.000 0.979 22 G CA 0.087 45.148 45.100 -0.065 0.000 0.641 22 G HN 0.279 nan 8.290 nan 0.000 0.530 23 V N 2.766 122.629 119.914 -0.085 0.000 2.385 23 V HA 0.562 4.685 4.120 0.004 0.000 0.269 23 V C 1.169 177.226 176.094 -0.061 0.000 1.043 23 V CA -0.089 62.060 62.300 -0.252 0.000 0.906 23 V CB 1.062 32.467 31.823 -0.697 0.000 0.995 23 V HN 0.911 nan 8.190 nan 0.000 0.467 24 S N 4.929 120.597 115.700 -0.053 0.000 2.584 24 S HA 0.193 4.666 4.470 0.004 0.000 0.270 24 S C 0.987 175.691 174.600 0.172 0.000 1.346 24 S CA -0.447 57.798 58.200 0.075 0.000 1.018 24 S CB 0.942 64.182 63.200 0.067 0.000 0.899 24 S HN 0.579 nan 8.310 nan 0.000 0.542 25 L N 2.414 123.782 121.223 0.241 0.000 2.042 25 L HA 0.017 4.360 4.340 0.004 0.000 0.210 25 L C 2.622 179.639 176.870 0.244 0.000 1.076 25 L CA 2.416 57.434 54.840 0.298 0.000 0.749 25 L CB -1.599 40.568 42.059 0.180 0.000 0.893 25 L HN 0.960 nan 8.230 nan 0.000 0.432 26 A N -0.631 122.298 122.820 0.182 0.000 1.978 26 A HA -0.236 4.087 4.320 0.004 0.000 0.220 26 A C 2.140 179.815 177.584 0.151 0.000 1.170 26 A CA 1.938 54.091 52.037 0.194 0.000 0.636 26 A CB -0.755 18.364 19.000 0.197 0.000 0.810 26 A HN 0.641 nan 8.150 nan 0.000 0.448 27 N N -1.199 117.564 118.700 0.105 0.000 2.216 27 N HA -0.146 4.597 4.740 0.004 0.000 0.183 27 N C 1.595 177.110 175.510 0.007 0.000 1.017 27 N CA 1.296 54.391 53.050 0.075 0.000 0.861 27 N CB -0.372 38.101 38.487 -0.025 0.000 0.986 27 N HN 0.777 nan 8.380 nan 0.000 0.428 28 W N 1.114 122.411 121.300 -0.006 0.000 2.388 28 W HA 0.019 4.681 4.660 0.003 0.000 0.294 28 W C 2.353 178.901 176.519 0.047 0.000 1.212 28 W CA 0.135 57.455 57.345 -0.041 0.000 1.271 28 W CB -0.118 29.310 29.460 -0.054 0.000 1.126 28 W HN 0.002 nan 8.180 nan 0.000 0.535 29 M N -0.815 118.936 119.600 0.251 0.000 2.132 29 M HA -0.184 4.299 4.480 0.004 0.000 0.263 29 M C 2.220 178.489 176.300 -0.051 0.000 1.065 29 M CA 1.207 56.603 55.300 0.160 0.000 1.122 29 M CB -1.921 30.788 32.600 0.181 0.000 1.365 29 M HN 0.194 nan 8.290 nan 0.000 0.411 30 c N 0.660 119.048 118.600 -0.354 0.000 2.429 30 c HA -0.158 4.414 4.570 0.004 0.000 0.277 30 c C 2.824 176.880 174.090 -0.056 0.000 1.262 30 c CA 0.886 56.817 56.329 -0.663 0.000 1.733 30 c CB -1.252 40.955 42.510 -0.505 0.000 2.010 30 c HN 0.529 nan 8.230 nan 0.000 0.483 31 L N 2.066 123.341 121.223 0.086 0.000 1.994 31 L HA 0.060 4.402 4.340 0.004 0.000 0.208 31 L C 2.666 179.589 176.870 0.089 0.000 1.071 31 L CA 2.716 57.627 54.840 0.117 0.000 0.745 31 L CB -1.020 41.016 42.059 -0.037 0.000 0.892 31 L HN 0.338 nan 8.230 nan 0.000 0.431 32 A N -0.426 122.474 122.820 0.132 0.000 1.902 32 A HA -0.263 4.059 4.320 0.004 0.000 0.217 32 A C 2.326 179.819 177.584 -0.152 0.000 1.181 32 A CA 1.992 54.034 52.037 0.008 0.000 0.623 32 A CB -0.678 18.319 19.000 -0.005 0.000 0.818 32 A HN 0.509 nan 8.150 nan 0.000 0.443 33 K N -0.749 119.488 120.400 -0.272 0.000 2.009 33 K HA -0.193 4.129 4.320 0.004 0.000 0.210 33 K C 1.544 177.732 176.600 -0.687 0.000 1.049 33 K CA 2.112 57.917 56.287 -0.804 0.000 0.929 33 K CB -0.625 31.475 32.500 -0.667 0.000 0.714 33 K HN 0.634 nan 8.250 nan 0.000 0.440 34 W N 0.909 122.118 121.300 -0.152 0.000 2.658 34 W HA 0.090 4.751 4.660 0.002 0.000 0.263 34 W C 2.027 178.518 176.519 -0.047 0.000 1.274 34 W CA 0.123 57.419 57.345 -0.082 0.000 1.343 34 W CB 0.261 29.691 29.460 -0.050 0.000 1.106 34 W HN 0.103 nan 8.180 nan 0.000 0.615 35 E N -0.300 119.966 120.200 0.109 0.000 2.076 35 E HA -0.095 4.258 4.350 0.004 0.000 0.190 35 E C 1.885 178.509 176.600 0.040 0.000 0.979 35 E CA 1.757 58.220 56.400 0.106 0.000 0.807 35 E CB -0.303 29.459 29.700 0.102 0.000 0.761 35 E HN 0.325 nan 8.360 nan 0.000 0.454 36 S N -2.543 113.125 115.700 -0.053 0.000 2.733 36 S HA 0.307 4.780 4.470 0.004 0.000 0.270 36 S C 1.212 175.732 174.600 -0.134 0.000 1.062 36 S CA 0.424 58.587 58.200 -0.061 0.000 1.256 36 S CB 0.930 64.105 63.200 -0.041 0.000 1.187 36 S HN 0.226 nan 8.310 nan 0.000 0.666 37 G N 1.486 110.110 108.800 -0.293 0.000 2.246 37 G HA2 -0.277 3.686 3.960 0.004 0.000 0.273 37 G HA3 -0.277 3.686 3.960 0.004 0.000 0.273 37 G C 0.216 174.938 174.900 -0.296 0.000 1.055 37 G CA 0.031 44.869 45.100 -0.436 0.000 0.851 37 G HN 0.983 nan 8.290 nan 0.000 0.500 38 Y N -3.160 117.081 120.300 -0.100 0.000 3.929 38 Y HA -0.197 4.356 4.550 0.005 0.000 0.225 38 Y C 0.811 176.720 175.900 0.016 0.000 1.200 38 Y CA 0.439 58.495 58.100 -0.074 0.000 1.791 38 Y CB -2.222 36.235 38.460 -0.005 0.000 1.561 38 Y HN 0.690 nan 8.280 nan 0.000 0.657 39 N N 0.730 119.482 118.700 0.087 0.000 2.444 39 N HA 0.286 5.028 4.740 0.004 0.000 0.262 39 N C 1.006 176.555 175.510 0.065 0.000 0.974 39 N CA 0.328 53.429 53.050 0.085 0.000 0.933 39 N CB 1.231 39.741 38.487 0.039 0.000 1.137 39 N HN 0.238 nan 8.380 nan 0.000 0.498 40 T N 1.178 115.793 114.554 0.103 0.000 2.995 40 T HA -0.125 4.227 4.350 0.004 0.000 0.269 40 T C 1.208 175.957 174.700 0.081 0.000 1.091 40 T CA 0.907 63.058 62.100 0.085 0.000 1.128 40 T CB -0.082 68.863 68.868 0.129 0.000 0.891 40 T HN 0.672 nan 8.240 nan 0.000 0.492 41 R N 1.259 121.802 120.500 0.072 0.000 2.359 41 R HA 0.664 5.007 4.340 0.004 0.000 0.231 41 R C 0.736 177.079 176.300 0.072 0.000 0.913 41 R CA -0.001 56.145 56.100 0.076 0.000 1.075 41 R CB -0.286 30.049 30.300 0.058 0.000 1.087 41 R HN 0.291 nan 8.270 nan 0.000 0.515 42 A N 1.496 124.352 122.820 0.062 0.000 2.492 42 A HA 0.347 4.669 4.320 0.004 0.000 0.254 42 A C 0.171 177.782 177.584 0.045 0.000 1.091 42 A CA 0.312 52.376 52.037 0.046 0.000 0.768 42 A CB 0.035 19.056 19.000 0.034 0.000 1.028 42 A HN 0.513 nan 8.150 nan 0.000 0.498 43 T N 0.105 114.663 114.554 0.007 0.000 2.900 43 T HA 0.666 5.018 4.350 0.004 0.000 0.295 43 T C -0.820 173.845 174.700 -0.058 0.000 1.044 43 T CA -0.884 61.167 62.100 -0.082 0.000 0.995 43 T CB 1.553 70.348 68.868 -0.122 0.000 1.072 43 T HN 0.549 nan 8.240 nan 0.000 0.473 44 N N 0.665 119.310 118.700 -0.091 0.000 2.549 44 N HA 0.357 5.100 4.740 0.004 0.000 0.290 44 N C -2.040 173.480 175.510 0.017 0.000 1.122 44 N CA -0.594 52.452 53.050 -0.007 0.000 0.885 44 N CB 1.205 39.705 38.487 0.020 0.000 1.455 44 N HN 0.729 nan 8.380 nan 0.000 0.521 45 Y N 2.859 123.115 120.300 -0.072 0.000 2.335 45 Y HA 0.363 4.915 4.550 0.003 0.000 0.331 45 Y C -0.419 175.470 175.900 -0.018 0.000 1.094 45 Y CA -0.354 57.714 58.100 -0.053 0.000 1.253 45 Y CB 0.537 38.975 38.460 -0.038 0.000 1.203 45 Y HN 0.454 nan 8.280 nan 0.000 0.508 46 N N 5.964 124.335 118.700 -0.549 0.000 2.589 46 N HA 0.235 4.978 4.740 0.004 0.000 0.232 46 N C 0.487 175.542 175.510 -0.758 0.000 1.015 46 N CA 0.303 53.093 53.050 -0.434 0.000 0.931 46 N CB 1.609 39.957 38.487 -0.231 0.000 1.150 46 N HN 0.860 nan 8.380 nan 0.000 0.512 47 A N 1.931 124.396 122.820 -0.591 0.000 2.024 47 A HA -0.076 4.246 4.320 0.004 0.000 0.220 47 A C 2.062 179.518 177.584 -0.214 0.000 1.164 47 A CA 1.824 53.624 52.037 -0.396 0.000 0.643 47 A CB -0.520 18.451 19.000 -0.047 0.000 0.806 47 A HN 0.600 nan 8.150 nan 0.000 0.451 48 G N 0.464 109.160 108.800 -0.174 0.000 2.418 48 G HA2 -0.180 3.783 3.960 0.004 0.000 0.217 48 G HA3 -0.180 3.783 3.960 0.004 0.000 0.217 48 G C 0.963 175.807 174.900 -0.092 0.000 1.158 48 G CA 1.424 46.466 45.100 -0.097 0.000 0.771 48 G HN 0.717 nan 8.290 nan 0.000 0.545 49 D N -2.123 118.198 120.400 -0.131 0.000 2.503 49 D HA 0.090 4.732 4.640 0.004 0.000 0.218 49 D C 1.063 177.299 176.300 -0.106 0.000 1.183 49 D CA -0.581 53.363 54.000 -0.094 0.000 0.827 49 D CB -0.222 40.538 40.800 -0.066 0.000 1.034 49 D HN 0.275 nan 8.370 nan 0.000 0.510 50 R N -0.266 120.124 120.500 -0.183 0.000 3.770 50 R HA -0.143 4.199 4.340 0.004 0.000 0.305 50 R C -0.266 176.034 176.300 -0.001 0.000 1.184 50 R CA 1.004 57.053 56.100 -0.085 0.000 0.823 50 R CB -2.895 27.446 30.300 0.067 0.000 1.285 50 R HN 0.511 nan 8.270 nan 0.000 0.499 51 S N -1.052 114.581 115.700 -0.113 0.000 2.718 51 S HA 0.745 5.217 4.470 0.004 0.000 0.300 51 S C 0.077 174.688 174.600 0.017 0.000 1.117 51 S CA -0.587 57.612 58.200 -0.003 0.000 1.002 51 S CB 2.820 65.997 63.200 -0.037 0.000 1.092 51 S HN 0.100 nan 8.310 nan 0.000 0.542 52 T N 1.571 116.186 114.554 0.102 0.000 2.893 52 T HA 0.503 4.856 4.350 0.004 0.000 0.293 52 T C -1.674 172.974 174.700 -0.087 0.000 1.027 52 T CA -0.726 61.360 62.100 -0.023 0.000 0.988 52 T CB 1.380 70.152 68.868 -0.160 0.000 1.043 52 T HN 0.629 nan 8.240 nan 0.000 0.461 53 D N 1.671 121.985 120.400 -0.143 0.000 2.193 53 D HA 0.389 5.031 4.640 0.004 0.000 0.244 53 D C -0.906 175.312 176.300 -0.137 0.000 1.064 53 D CA -0.034 53.977 54.000 0.017 0.000 0.845 53 D CB 1.159 42.023 40.800 0.105 0.000 1.148 53 D HN 0.428 nan 8.370 nan 0.000 0.464 54 Y N 0.340 120.747 120.300 0.179 0.000 2.409 54 Y HA 0.500 5.053 4.550 0.005 0.000 0.343 54 Y C 1.188 177.176 175.900 0.147 0.000 0.973 54 Y CA -0.366 57.823 58.100 0.148 0.000 1.064 54 Y CB 2.117 40.658 38.460 0.135 0.000 1.207 54 Y HN 0.643 nan 8.280 nan 0.000 0.452 55 G N 1.950 110.906 108.800 0.260 0.000 2.693 55 G HA2 -0.309 3.653 3.960 0.004 0.000 0.226 55 G HA3 -0.309 3.653 3.960 0.004 0.000 0.226 55 G C 0.657 175.597 174.900 0.067 0.000 1.354 55 G CA 0.002 45.197 45.100 0.158 0.000 0.873 55 G HN 0.872 nan 8.290 nan 0.000 0.562 56 I N -0.983 119.553 120.570 -0.056 0.000 2.335 56 I HA -0.008 4.165 4.170 0.004 0.000 0.251 56 I C 1.945 177.863 176.117 -0.332 0.000 1.129 56 I CA 1.815 62.961 61.300 -0.258 0.000 1.402 56 I CB -0.134 37.586 38.000 -0.466 0.000 1.069 56 I HN 0.370 nan 8.210 nan 0.000 0.424 57 F N 0.792 120.779 119.950 0.061 0.000 2.664 57 F HA 0.231 4.761 4.527 0.005 0.000 0.303 57 F C 0.644 176.587 175.800 0.237 0.000 1.092 57 F CA -0.480 57.550 58.000 0.049 0.000 1.305 57 F CB -0.220 38.800 39.000 0.034 0.000 1.054 57 F HN -0.013 nan 8.300 nan 0.000 0.565 58 Q N 1.174 121.185 119.800 0.353 0.000 2.447 58 Q HA -0.212 4.131 4.340 0.004 0.000 0.348 58 Q C -0.244 176.045 176.000 0.481 0.000 1.421 58 Q CA 0.627 56.643 55.803 0.355 0.000 0.978 58 Q CB -1.632 27.286 28.738 0.300 0.000 1.191 58 Q HN 0.473 nan 8.270 nan 0.000 0.371 59 I N 1.197 122.049 120.570 0.470 0.000 2.441 59 I HA 0.089 4.261 4.170 0.004 0.000 0.287 59 I C 1.256 177.648 176.117 0.457 0.000 1.049 59 I CA -0.106 61.463 61.300 0.448 0.000 1.381 59 I CB 0.705 38.934 38.000 0.382 0.000 1.409 59 I HN 0.188 nan 8.210 nan 0.000 0.523 60 N N 3.889 122.878 118.700 0.481 0.000 2.497 60 N HA -0.009 4.733 4.740 0.004 0.000 0.271 60 N C 1.063 176.786 175.510 0.355 0.000 1.142 60 N CA -0.052 53.248 53.050 0.416 0.000 0.965 60 N CB 1.216 39.939 38.487 0.393 0.000 1.077 60 N HN 0.717 nan 8.380 nan 0.000 0.462 61 S N 3.460 119.329 115.700 0.282 0.000 2.507 61 S HA -0.115 4.358 4.470 0.004 0.000 0.235 61 S C 1.698 176.271 174.600 -0.045 0.000 0.988 61 S CA 0.491 58.798 58.200 0.179 0.000 0.944 61 S CB -0.000 63.376 63.200 0.294 0.000 0.762 61 S HN 0.702 nan 8.310 nan 0.000 0.526 62 R N -0.220 120.153 120.500 -0.212 0.000 2.153 62 R HA 0.038 4.381 4.340 0.004 0.000 0.218 62 R C 0.995 176.798 176.300 -0.827 0.000 1.072 62 R CA 1.301 57.050 56.100 -0.585 0.000 0.990 62 R CB -0.049 29.704 30.300 -0.913 0.000 0.889 62 R HN 0.639 nan 8.270 nan 0.000 0.452 63 Y N -3.665 116.419 120.300 -0.360 0.000 2.585 63 Y HA 0.187 4.739 4.550 0.004 0.000 0.272 63 Y C 1.055 176.433 175.900 -0.870 0.000 1.119 63 Y CA -0.606 57.031 58.100 -0.771 0.000 1.255 63 Y CB 0.030 37.720 38.460 -1.283 0.000 1.284 63 Y HN 0.001 nan 8.280 nan 0.000 0.499 64 W N 0.083 121.443 121.300 0.099 0.000 2.808 64 W HA 0.333 4.995 4.660 0.004 0.000 0.266 64 W C 0.435 176.943 176.519 -0.019 0.000 1.247 64 W CA -0.186 57.176 57.345 0.029 0.000 1.440 64 W CB 0.333 29.831 29.460 0.062 0.000 1.040 64 W HN 0.005 nan 8.180 nan 0.000 0.606 65 c N -0.264 118.433 118.600 0.162 0.000 2.994 65 c HA 0.683 5.256 4.570 0.004 0.000 0.304 65 c C -0.607 173.473 174.090 -0.017 0.000 1.273 65 c CA -1.335 55.027 56.329 0.054 0.000 1.537 65 c CB 1.007 43.540 42.510 0.039 0.000 2.001 65 c HN 0.175 nan 8.230 nan 0.000 0.471 66 N N 0.921 119.592 118.700 -0.048 0.000 2.425 66 N HA 0.476 5.218 4.740 0.004 0.000 0.268 66 N C 0.032 175.502 175.510 -0.068 0.000 0.991 66 N CA -0.070 52.950 53.050 -0.050 0.000 0.931 66 N CB 1.112 39.577 38.487 -0.037 0.000 1.130 66 N HN 0.872 nan 8.380 nan 0.000 0.493 67 D N 2.192 122.570 120.400 -0.036 0.000 2.503 67 D HA 0.197 4.840 4.640 0.004 0.000 0.218 67 D C 1.182 177.491 176.300 0.015 0.000 1.183 67 D CA 0.266 54.253 54.000 -0.021 0.000 0.827 67 D CB -0.354 40.472 40.800 0.044 0.000 1.034 67 D HN 0.700 nan 8.370 nan 0.000 0.510 68 G N 2.164 110.967 108.800 0.005 0.000 2.382 68 G HA2 -0.464 3.498 3.960 0.004 0.000 0.259 68 G HA3 -0.464 3.498 3.960 0.004 0.000 0.259 68 G C 1.088 175.998 174.900 0.018 0.000 1.009 68 G CA 1.023 46.127 45.100 0.007 0.000 0.625 68 G HN 0.630 nan 8.290 nan 0.000 0.541 69 K N -0.006 120.417 120.400 0.039 0.000 2.358 69 K HA 0.326 4.649 4.320 0.004 0.000 0.197 69 K C 0.163 176.798 176.600 0.059 0.000 1.025 69 K CA 0.591 56.906 56.287 0.047 0.000 1.104 69 K CB 0.330 32.862 32.500 0.054 0.000 0.855 69 K HN 0.227 nan 8.250 nan 0.000 0.531 70 T N 4.347 118.930 114.554 0.048 0.000 2.749 70 T HA 0.263 4.616 4.350 0.004 0.000 0.295 70 T C -2.529 172.161 174.700 -0.017 0.000 0.936 70 T CA -1.427 60.689 62.100 0.028 0.000 1.060 70 T CB 1.290 70.165 68.868 0.012 0.000 0.904 70 T HN 0.078 nan 8.240 nan 0.000 0.500 71 P HA 0.257 nan 4.420 nan 0.000 0.269 71 P C 1.003 178.261 177.300 -0.070 0.000 1.215 71 P CA 0.158 63.239 63.100 -0.032 0.000 0.780 71 P CB 0.285 31.973 31.700 -0.020 0.000 0.898 72 G N 0.899 109.659 108.800 -0.067 0.000 2.296 72 G HA2 -0.150 3.813 3.960 0.004 0.000 0.282 72 G HA3 -0.150 3.813 3.960 0.004 0.000 0.282 72 G C 0.491 175.304 174.900 -0.145 0.000 1.014 72 G CA 0.178 45.224 45.100 -0.090 0.000 0.812 72 G HN 0.840 nan 8.290 nan 0.000 0.508 73 A N -1.335 121.401 122.820 -0.139 0.000 2.351 73 A HA 0.787 5.110 4.320 0.004 0.000 0.257 73 A C 0.337 177.822 177.584 -0.165 0.000 1.087 73 A CA 0.354 52.279 52.037 -0.187 0.000 0.798 73 A CB 1.324 20.243 19.000 -0.135 0.000 1.033 73 A HN 1.209 nan 8.150 nan 0.000 0.488 74 V N 1.354 121.139 119.914 -0.215 0.000 3.007 74 V HA 0.397 4.520 4.120 0.004 0.000 0.311 74 V C -0.668 175.294 176.094 -0.220 0.000 1.120 74 V CA -0.895 61.297 62.300 -0.180 0.000 0.980 74 V CB 2.328 34.048 31.823 -0.173 0.000 1.033 74 V HN 0.896 nan 8.190 nan 0.000 0.429 75 N N 1.595 120.157 118.700 -0.230 0.000 2.706 75 N HA 0.525 5.268 4.740 0.004 0.000 0.240 75 N C 0.445 175.548 175.510 -0.677 0.000 1.039 75 N CA 0.193 53.047 53.050 -0.326 0.000 0.888 75 N CB 1.681 40.032 38.487 -0.227 0.000 1.128 75 N HN 0.795 nan 8.380 nan 0.000 0.512 76 A N 2.144 124.698 122.820 -0.444 0.000 1.975 76 A HA 0.184 4.506 4.320 0.004 0.000 0.215 76 A C 1.769 179.314 177.584 -0.065 0.000 1.170 76 A CA 1.307 53.169 52.037 -0.290 0.000 0.656 76 A CB -0.126 18.699 19.000 -0.290 0.000 0.821 76 A HN 0.556 nan 8.150 nan 0.000 0.449 77 A N -1.726 121.143 122.820 0.083 0.000 2.132 77 A HA 0.279 4.601 4.320 0.004 0.000 0.213 77 A C 0.762 178.445 177.584 0.165 0.000 1.154 77 A CA 0.867 53.033 52.037 0.214 0.000 0.753 77 A CB -0.496 18.660 19.000 0.260 0.000 0.826 77 A HN 0.726 nan 8.150 nan 0.000 0.469 78 H N -2.165 116.971 119.070 0.109 0.000 2.826 78 H HA -0.111 4.448 4.556 0.004 0.000 0.306 78 H C -0.431 174.926 175.328 0.048 0.000 1.235 78 H CA 0.806 56.891 56.048 0.061 0.000 1.150 78 H CB -2.114 27.678 29.762 0.050 0.000 1.409 78 H HN 0.443 nan 8.280 nan 0.000 0.420 79 L N -0.475 120.798 121.223 0.083 0.000 2.301 79 L HA 0.521 4.864 4.340 0.004 0.000 0.264 79 L C 0.484 177.361 176.870 0.011 0.000 1.016 79 L CA -0.992 53.882 54.840 0.056 0.000 0.821 79 L CB 2.019 44.113 42.059 0.058 0.000 1.346 79 L HN 0.231 nan 8.230 nan 0.000 0.429 80 S N -0.457 115.238 115.700 -0.009 0.000 2.545 80 S HA 0.073 4.545 4.470 0.004 0.000 0.275 80 S C 1.038 175.574 174.600 -0.107 0.000 1.299 80 S CA -0.756 57.414 58.200 -0.051 0.000 1.048 80 S CB 0.971 64.148 63.200 -0.039 0.000 0.938 80 S HN 0.710 nan 8.310 nan 0.000 0.496 81 c N 3.614 122.080 118.600 -0.223 0.000 2.409 81 c HA -0.034 4.539 4.570 0.004 0.000 0.284 81 c C 3.011 176.874 174.090 -0.377 0.000 1.354 81 c CA 1.062 57.113 56.329 -0.464 0.000 1.787 81 c CB -1.841 40.016 42.510 -1.089 0.000 1.900 81 c HN 0.994 nan 8.230 nan 0.000 0.520 82 S N 0.894 116.467 115.700 -0.213 0.000 2.399 82 S HA -0.125 4.348 4.470 0.004 0.000 0.231 82 S C 2.015 176.594 174.600 -0.036 0.000 1.022 82 S CA 1.433 59.578 58.200 -0.091 0.000 0.983 82 S CB -0.238 62.934 63.200 -0.048 0.000 0.803 82 S HN 0.649 nan 8.310 nan 0.000 0.480 83 A N 0.934 123.733 122.820 -0.034 0.000 2.070 83 A HA 0.141 4.463 4.320 0.004 0.000 0.220 83 A C 1.798 179.398 177.584 0.026 0.000 1.159 83 A CA 0.965 53.004 52.037 0.003 0.000 0.656 83 A CB -0.513 18.492 19.000 0.008 0.000 0.800 83 A HN 0.609 nan 8.150 nan 0.000 0.453 84 L N -0.959 120.281 121.223 0.027 0.000 2.627 84 L HA 0.204 4.546 4.340 0.004 0.000 0.232 84 L C 0.892 177.830 176.870 0.113 0.000 1.150 84 L CA 0.031 54.921 54.840 0.085 0.000 0.917 84 L CB -0.080 42.055 42.059 0.127 0.000 1.104 84 L HN 0.295 nan 8.230 nan 0.000 0.445 85 L N -0.975 120.302 121.223 0.089 0.000 2.906 85 L HA 0.224 4.567 4.340 0.004 0.000 0.255 85 L C 0.638 177.551 176.870 0.072 0.000 1.166 85 L CA -0.112 54.789 54.840 0.103 0.000 0.977 85 L CB 0.322 42.452 42.059 0.119 0.000 1.313 85 L HN 0.293 nan 8.230 nan 0.000 0.549 86 Q N 0.025 119.861 119.800 0.061 0.000 2.382 86 Q HA 0.042 4.384 4.340 0.004 0.000 0.229 86 Q C 0.100 176.137 176.000 0.062 0.000 1.006 86 Q CA -0.436 55.397 55.803 0.050 0.000 0.916 86 Q CB 1.254 30.016 28.738 0.041 0.000 1.235 86 Q HN 0.009 nan 8.270 nan 0.000 0.512 87 D N 0.146 120.574 120.400 0.046 0.000 2.194 87 D HA -0.088 4.555 4.640 0.004 0.000 0.204 87 D C 0.167 176.520 176.300 0.089 0.000 0.964 87 D CA 0.861 54.888 54.000 0.044 0.000 0.846 87 D CB 0.080 40.872 40.800 -0.014 0.000 0.962 87 D HN 0.339 nan 8.370 nan 0.000 0.490 88 N N 1.366 120.105 118.700 0.066 0.000 2.411 88 N HA 0.017 4.759 4.740 0.004 0.000 0.259 88 N C 0.861 176.419 175.510 0.079 0.000 1.103 88 N CA -0.100 52.996 53.050 0.076 0.000 0.954 88 N CB 0.777 39.288 38.487 0.041 0.000 1.085 88 N HN 0.130 nan 8.380 nan 0.000 0.485 89 I N 1.465 122.091 120.570 0.093 0.000 3.749 89 I HA 0.177 4.350 4.170 0.004 0.000 0.314 89 I C 1.502 177.625 176.117 0.011 0.000 1.267 89 I CA -0.255 61.067 61.300 0.037 0.000 1.169 89 I CB -0.037 37.938 38.000 -0.042 0.000 1.009 89 I HN 0.328 nan 8.210 nan 0.000 0.444 90 A N 2.031 124.856 122.820 0.010 0.000 1.892 90 A HA -0.229 4.093 4.320 0.004 0.000 0.218 90 A C 1.912 179.488 177.584 -0.014 0.000 1.188 90 A CA 2.339 54.368 52.037 -0.013 0.000 0.631 90 A CB -0.587 18.409 19.000 -0.008 0.000 0.822 90 A HN 0.515 nan 8.150 nan 0.000 0.447 91 D N -0.168 120.238 120.400 0.010 0.000 2.144 91 D HA 0.011 4.653 4.640 0.004 0.000 0.200 91 D C 2.225 178.547 176.300 0.036 0.000 0.978 91 D CA 1.414 55.426 54.000 0.019 0.000 0.833 91 D CB -0.491 40.326 40.800 0.029 0.000 0.961 91 D HN 0.436 nan 8.370 nan 0.000 0.470 92 A N 0.695 123.553 122.820 0.063 0.000 1.933 92 A HA -0.118 4.204 4.320 0.004 0.000 0.218 92 A C 2.499 180.167 177.584 0.140 0.000 1.175 92 A CA 1.013 53.133 52.037 0.137 0.000 0.628 92 A CB -0.649 18.437 19.000 0.143 0.000 0.814 92 A HN 0.141 nan 8.150 nan 0.000 0.444 93 V N -0.340 119.600 119.914 0.042 0.000 2.427 93 V HA -0.194 3.928 4.120 0.004 0.000 0.248 93 V C 3.019 178.969 176.094 -0.240 0.000 1.051 93 V CA 1.768 63.992 62.300 -0.127 0.000 1.048 93 V CB -0.983 30.739 31.823 -0.170 0.000 0.666 93 V HN 0.607 nan 8.190 nan 0.000 0.456 94 A N -0.114 122.621 122.820 -0.141 0.000 1.930 94 A HA -0.072 4.251 4.320 0.004 0.000 0.217 94 A C 2.385 179.906 177.584 -0.104 0.000 1.175 94 A CA 1.925 53.881 52.037 -0.135 0.000 0.627 94 A CB -0.617 18.347 19.000 -0.060 0.000 0.815 94 A HN 0.550 nan 8.150 nan 0.000 0.443 95 A N -0.183 122.608 122.820 -0.048 0.000 1.930 95 A HA 0.242 4.564 4.320 0.004 0.000 0.217 95 A C 2.474 179.985 177.584 -0.123 0.000 1.175 95 A CA 1.783 53.808 52.037 -0.020 0.000 0.627 95 A CB -0.921 18.120 19.000 0.070 0.000 0.815 95 A HN 0.993 nan 8.150 nan 0.000 0.443 96 A N -0.048 122.684 122.820 -0.146 0.000 1.933 96 A HA -0.161 4.161 4.320 0.004 0.000 0.218 96 A C 2.097 179.584 177.584 -0.162 0.000 1.175 96 A CA 1.819 53.750 52.037 -0.177 0.000 0.628 96 A CB -0.410 18.174 19.000 -0.693 0.000 0.814 96 A HN 0.536 nan 8.150 nan 0.000 0.444 97 K N -0.954 119.251 120.400 -0.326 0.000 2.057 97 K HA -0.167 4.156 4.320 0.004 0.000 0.207 97 K C 2.332 178.915 176.600 -0.029 0.000 1.049 97 K CA 1.476 57.570 56.287 -0.323 0.000 0.931 97 K CB -0.131 31.952 32.500 -0.694 0.000 0.714 97 K HN 0.328 nan 8.250 nan 0.000 0.440 98 R N 1.352 121.797 120.500 -0.091 0.000 2.081 98 R HA -0.098 4.245 4.340 0.004 0.000 0.235 98 R C 1.873 178.021 176.300 -0.252 0.000 1.131 98 R CA 1.387 57.459 56.100 -0.046 0.000 0.960 98 R CB -0.808 29.510 30.300 0.030 0.000 0.856 98 R HN -0.033 nan 8.270 nan 0.000 0.436 99 V N 0.720 120.257 119.914 -0.629 0.000 2.255 99 V HA -0.254 3.869 4.120 0.004 0.000 0.247 99 V C 2.334 178.166 176.094 -0.436 0.000 1.051 99 V CA 1.986 63.629 62.300 -1.095 0.000 1.018 99 V CB -0.772 30.290 31.823 -1.268 0.000 0.641 99 V HN 0.445 nan 8.190 nan 0.000 0.445 100 V N -1.271 118.582 119.914 -0.102 0.000 3.078 100 V HA -0.094 4.029 4.120 0.004 0.000 0.265 100 V C 2.235 178.352 176.094 0.039 0.000 1.122 100 V CA 1.752 64.068 62.300 0.026 0.000 1.141 100 V CB -1.102 30.840 31.823 0.198 0.000 0.735 100 V HN 0.420 nan 8.190 nan 0.000 0.498 101 R N 0.279 120.820 120.500 0.069 0.000 2.316 101 R HA 0.023 4.366 4.340 0.004 0.000 0.202 101 R C 0.354 176.684 176.300 0.049 0.000 1.029 101 R CA 0.534 56.682 56.100 0.080 0.000 1.018 101 R CB -0.087 30.289 30.300 0.127 0.000 0.888 101 R HN 0.601 nan 8.270 nan 0.000 0.471 102 D N -0.680 119.741 120.400 0.036 0.000 2.312 102 D HA 0.085 4.728 4.640 0.004 0.000 0.248 102 D C -1.372 174.929 176.300 0.002 0.000 1.086 102 D CA -1.924 52.108 54.000 0.052 0.000 0.948 102 D CB 1.217 42.088 40.800 0.117 0.000 1.162 102 D HN -0.126 nan 8.370 nan 0.000 0.446 103 P HA -0.214 nan 4.420 nan 0.000 0.219 103 P C 0.598 177.877 177.300 -0.034 0.000 1.144 103 P CA 1.342 64.431 63.100 -0.018 0.000 0.806 103 P CB 0.322 32.014 31.700 -0.013 0.000 0.771 104 Q N -0.933 118.840 119.800 -0.045 0.000 2.331 104 Q HA 0.157 4.500 4.340 0.004 0.000 0.203 104 Q C 1.431 177.378 176.000 -0.088 0.000 0.944 104 Q CA 0.554 56.323 55.803 -0.057 0.000 0.892 104 Q CB -0.197 28.503 28.738 -0.065 0.000 0.983 104 Q HN 0.273 nan 8.270 nan 0.000 0.482 105 G N 1.521 110.260 108.800 -0.101 0.000 2.547 105 G HA2 -0.364 3.599 3.960 0.004 0.000 0.271 105 G HA3 -0.364 3.599 3.960 0.004 0.000 0.271 105 G C 0.445 175.233 174.900 -0.186 0.000 1.209 105 G CA 0.061 45.075 45.100 -0.144 0.000 0.959 105 G HN 0.314 nan 8.290 nan 0.000 0.563 106 I N 1.542 121.896 120.570 -0.360 0.000 2.700 106 I HA 0.033 4.206 4.170 0.004 0.000 0.261 106 I C 2.581 178.525 176.117 -0.288 0.000 1.219 106 I CA 1.763 62.758 61.300 -0.508 0.000 1.463 106 I CB -0.254 36.967 38.000 -1.298 0.000 1.092 106 I HN 0.491 nan 8.210 nan 0.000 0.452 107 R N 0.156 120.539 120.500 -0.195 0.000 2.285 107 R HA -0.003 4.339 4.340 0.004 0.000 0.213 107 R C 2.255 178.607 176.300 0.088 0.000 1.068 107 R CA 0.783 56.929 56.100 0.077 0.000 1.004 107 R CB -0.389 29.962 30.300 0.085 0.000 0.873 107 R HN 0.458 nan 8.270 nan 0.000 0.467 108 A N 0.719 123.519 122.820 -0.032 0.000 1.978 108 A HA -0.145 4.178 4.320 0.004 0.000 0.220 108 A C 0.405 177.919 177.584 -0.117 0.000 1.170 108 A CA 0.727 52.657 52.037 -0.178 0.000 0.636 108 A CB -0.222 18.486 19.000 -0.487 0.000 0.810 108 A HN 0.304 nan 8.150 nan 0.000 0.448 109 W N 0.179 121.503 121.300 0.040 0.000 2.342 109 W HA 0.372 5.034 4.660 0.004 0.000 0.310 109 W C 0.650 177.259 176.519 0.149 0.000 1.128 109 W CA -0.758 56.651 57.345 0.107 0.000 1.322 109 W CB 1.031 30.567 29.460 0.127 0.000 1.251 109 W HN -0.005 nan 8.180 nan 0.000 0.439 110 V N 3.797 123.887 119.914 0.293 0.000 2.490 110 V HA -0.321 3.801 4.120 0.004 0.000 0.250 110 V C 2.298 178.507 176.094 0.193 0.000 1.061 110 V CA 2.434 64.856 62.300 0.204 0.000 1.064 110 V CB -0.940 30.958 31.823 0.126 0.000 0.670 110 V HN 0.713 nan 8.190 nan 0.000 0.461 111 A N -0.984 121.978 122.820 0.236 0.000 1.972 111 A HA -0.278 4.044 4.320 0.004 0.000 0.219 111 A C 1.927 179.580 177.584 0.116 0.000 1.169 111 A CA 1.816 53.946 52.037 0.155 0.000 0.635 111 A CB -0.819 18.305 19.000 0.207 0.000 0.810 111 A HN 0.754 nan 8.150 nan 0.000 0.446 112 W N 0.629 121.969 121.300 0.067 0.000 2.381 112 W HA -0.155 4.507 4.660 0.004 0.000 0.301 112 W C 2.236 178.736 176.519 -0.031 0.000 1.205 112 W CA 1.863 59.208 57.345 0.000 0.000 1.285 112 W CB -0.106 29.361 29.460 0.013 0.000 1.133 112 W HN 0.248 nan 8.180 nan 0.000 0.521 113 R N 0.229 120.775 120.500 0.076 0.000 2.081 113 R HA -0.171 4.172 4.340 0.004 0.000 0.235 113 R C 1.981 178.142 176.300 -0.232 0.000 1.131 113 R CA 1.980 58.018 56.100 -0.104 0.000 0.960 113 R CB -0.726 29.614 30.300 0.067 0.000 0.856 113 R HN 0.163 nan 8.270 nan 0.000 0.436 114 N N 0.199 118.797 118.700 -0.171 0.000 2.142 114 N HA -0.109 4.634 4.740 0.004 0.000 0.186 114 N C 1.213 176.522 175.510 -0.336 0.000 1.023 114 N CA 1.255 54.179 53.050 -0.211 0.000 0.852 114 N CB 0.009 38.400 38.487 -0.160 0.000 0.998 114 N HN 0.251 nan 8.380 nan 0.000 0.424 115 R N -1.054 119.183 120.500 -0.439 0.000 2.437 115 R HA 0.368 4.711 4.340 0.004 0.000 0.257 115 R C 0.833 176.828 176.300 -0.508 0.000 0.927 115 R CA 0.122 55.857 56.100 -0.608 0.000 1.078 115 R CB -0.148 29.447 30.300 -1.176 0.000 1.161 115 R HN 0.230 nan 8.270 nan 0.000 0.529 116 c N 0.221 118.449 118.600 -0.620 0.000 2.683 116 c HA 0.164 4.737 4.570 0.004 0.000 0.491 116 c C 1.197 174.783 174.090 -0.840 0.000 1.342 116 c CA -0.300 55.626 56.329 -0.672 0.000 2.476 116 c CB 0.093 42.090 42.510 -0.855 0.000 3.150 116 c HN 0.443 nan 8.230 nan 0.000 0.551 117 Q N 2.117 121.111 119.800 -1.344 0.000 2.304 117 Q HA -0.013 4.329 4.340 0.004 0.000 0.301 117 Q C 0.021 175.754 176.000 -0.446 0.000 1.063 117 Q CA 1.042 56.191 55.803 -1.089 0.000 0.947 117 Q CB -0.103 28.034 28.738 -1.002 0.000 1.201 117 Q HN 0.685 nan 8.270 nan 0.000 0.389 118 N N 1.433 119.988 118.700 -0.242 0.000 2.741 118 N HA -0.245 4.498 4.740 0.004 0.000 0.251 118 N C -1.009 174.439 175.510 -0.104 0.000 1.112 118 N CA 0.825 53.802 53.050 -0.122 0.000 0.750 118 N CB -0.518 37.906 38.487 -0.104 0.000 1.119 118 N HN 0.574 nan 8.380 nan 0.000 0.561 119 R N 0.042 120.475 120.500 -0.112 0.000 2.923 119 R HA 0.342 4.685 4.340 0.004 0.000 0.252 119 R C -0.758 175.544 176.300 0.003 0.000 1.130 119 R CA -0.896 55.169 56.100 -0.058 0.000 1.043 119 R CB 0.735 30.993 30.300 -0.070 0.000 1.205 119 R HN -0.047 nan 8.270 nan 0.000 0.495 120 D N 1.616 122.032 120.400 0.027 0.000 2.352 120 D HA 0.079 4.722 4.640 0.004 0.000 0.245 120 D C 0.613 176.981 176.300 0.112 0.000 1.224 120 D CA -0.199 53.833 54.000 0.052 0.000 0.879 120 D CB 1.251 42.069 40.800 0.030 0.000 1.057 120 D HN 0.375 nan 8.370 nan 0.000 0.491 121 V N 1.929 121.943 119.914 0.166 0.000 3.483 121 V HA 0.243 4.366 4.120 0.004 0.000 0.301 121 V C 1.892 178.173 176.094 0.311 0.000 1.389 121 V CA -0.135 62.369 62.300 0.339 0.000 1.101 121 V CB -0.334 31.677 31.823 0.313 0.000 0.971 121 V HN 0.310 nan 8.190 nan 0.000 0.434 122 R N 1.898 122.492 120.500 0.156 0.000 2.105 122 R HA -0.220 4.123 4.340 0.004 0.000 0.239 122 R C 2.403 178.751 176.300 0.080 0.000 1.135 122 R CA 2.193 58.361 56.100 0.113 0.000 0.967 122 R CB -0.420 29.919 30.300 0.064 0.000 0.861 122 R HN 0.878 nan 8.270 nan 0.000 0.442 123 Q N -0.385 119.412 119.800 -0.005 0.000 2.248 123 Q HA -0.222 4.121 4.340 0.004 0.000 0.208 123 Q C 1.072 176.985 176.000 -0.146 0.000 0.984 123 Q CA 1.776 57.505 55.803 -0.123 0.000 0.875 123 Q CB -0.496 28.092 28.738 -0.251 0.000 0.910 123 Q HN 0.446 nan 8.270 nan 0.000 0.433 124 Y N 0.767 121.122 120.300 0.092 0.000 2.439 124 Y HA -0.023 4.529 4.550 0.003 0.000 0.292 124 Y C 2.044 177.988 175.900 0.073 0.000 1.130 124 Y CA 0.983 59.147 58.100 0.107 0.000 1.254 124 Y CB 0.461 39.010 38.460 0.148 0.000 1.000 124 Y HN 0.256 nan 8.280 nan 0.000 0.554 125 V N -3.465 116.559 119.914 0.183 0.000 3.346 125 V HA 0.274 4.396 4.120 0.004 0.000 0.309 125 V C 0.099 176.233 176.094 0.067 0.000 1.457 125 V CA -0.471 61.897 62.300 0.114 0.000 1.069 125 V CB -0.126 31.767 31.823 0.116 0.000 0.944 125 V HN -0.110 nan 8.190 nan 0.000 0.449 126 Q N 1.882 121.712 119.800 0.051 0.000 2.289 126 Q HA 0.517 4.860 4.340 0.004 0.000 0.273 126 Q C 1.409 177.421 176.000 0.020 0.000 1.029 126 Q CA 1.686 57.506 55.803 0.028 0.000 0.896 126 Q CB 0.572 29.317 28.738 0.011 0.000 1.182 126 Q HN 1.014 nan 8.270 nan 0.000 0.385 127 G N 1.855 110.666 108.800 0.018 0.000 2.184 127 G HA2 -0.342 3.620 3.960 0.004 0.000 0.264 127 G HA3 -0.342 3.620 3.960 0.004 0.000 0.264 127 G C 0.919 175.827 174.900 0.013 0.000 0.975 127 G CA 0.334 45.441 45.100 0.013 0.000 0.642 127 G HN 0.702 nan 8.290 nan 0.000 0.536 128 c N 0.831 119.441 118.600 0.018 0.000 2.500 128 c HA 0.490 5.063 4.570 0.004 0.000 0.273 128 c C 2.345 176.443 174.090 0.015 0.000 1.428 128 c CA 0.730 57.068 56.329 0.015 0.000 1.766 128 c CB -1.109 41.411 42.510 0.017 0.000 1.817 128 c HN 2.127 nan 8.230 nan 0.000 0.543 129 G N 0.989 109.799 108.800 0.017 0.000 2.225 129 G HA2 -0.119 3.844 3.960 0.004 0.000 0.264 129 G HA3 -0.119 3.844 3.960 0.004 0.000 0.264 129 G C -0.064 174.847 174.900 0.019 0.000 1.060 129 G CA 0.561 45.671 45.100 0.016 0.000 0.833 129 G HN 1.026 nan 8.290 nan 0.000 0.498 130 V N 0.000 119.929 119.914 0.025 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.318 62.300 0.029 0.000 1.235 130 V CB 0.000 31.842 31.823 0.032 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556