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 1cj7_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR VLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.563 176.600 -0.062 0.000 0.988 1 K CA 0.000 56.219 56.287 -0.113 0.000 0.838 1 K CB 0.000 32.345 32.500 -0.259 0.000 1.064 2 V N 5.316 125.188 119.914 -0.070 0.000 2.318 2 V HA 0.393 4.516 4.120 0.004 0.000 0.271 2 V C -0.254 175.847 176.094 0.012 0.000 1.030 2 V CA -0.542 61.779 62.300 0.035 0.000 0.844 2 V CB 0.073 31.916 31.823 0.034 0.000 1.015 2 V HN 0.551 nan 8.190 nan 0.000 0.460 3 F N 2.550 122.508 119.950 0.013 0.000 2.459 3 F HA 0.251 4.780 4.527 0.003 0.000 0.346 3 F C 1.192 176.962 175.800 -0.051 0.000 1.128 3 F CA 0.084 58.055 58.000 -0.048 0.000 1.268 3 F CB 0.567 39.489 39.000 -0.130 0.000 1.161 3 F HN 0.457 nan 8.300 nan 0.000 0.583 4 E N 1.711 121.974 120.200 0.105 0.000 2.319 4 E HA 0.170 4.522 4.350 0.004 0.000 0.268 4 E C 1.007 177.558 176.600 -0.082 0.000 1.050 4 E CA -0.616 55.807 56.400 0.038 0.000 0.878 4 E CB 1.222 30.933 29.700 0.019 0.000 1.066 4 E HN 0.553 nan 8.360 nan 0.000 0.406 5 R N 1.450 121.878 120.500 -0.120 0.000 2.122 5 R HA -0.230 4.112 4.340 0.004 0.000 0.236 5 R C 1.821 178.009 176.300 -0.188 0.000 1.129 5 R CA 2.382 58.325 56.100 -0.262 0.000 0.925 5 R CB -0.460 29.826 30.300 -0.023 0.000 0.850 5 R HN 0.655 nan 8.270 nan 0.000 0.431 6 c N 0.472 119.029 118.600 -0.071 0.000 2.432 6 c HA -0.013 4.560 4.570 0.004 0.000 0.280 6 c C 2.519 176.588 174.090 -0.035 0.000 1.353 6 c CA 0.577 56.881 56.329 -0.042 0.000 1.766 6 c CB -0.820 41.683 42.510 -0.012 0.000 1.924 6 c HN 0.655 nan 8.230 nan 0.000 0.509 7 E N 0.799 120.992 120.200 -0.012 0.000 2.051 7 E HA -0.248 4.104 4.350 0.004 0.000 0.192 7 E C 2.062 178.691 176.600 0.048 0.000 0.991 7 E CA 1.217 57.647 56.400 0.049 0.000 0.799 7 E CB -0.196 29.567 29.700 0.105 0.000 0.748 7 E HN 0.514 nan 8.360 nan 0.000 0.449 8 L N 0.904 122.100 121.223 -0.046 0.000 2.046 8 L HA -0.073 4.269 4.340 0.004 0.000 0.208 8 L C 2.294 179.023 176.870 -0.235 0.000 1.077 8 L CA 2.153 56.806 54.840 -0.310 0.000 0.747 8 L CB -0.728 40.975 42.059 -0.593 0.000 0.896 8 L HN 0.180 nan 8.230 nan 0.000 0.432 9 A N -0.301 122.424 122.820 -0.158 0.000 1.883 9 A HA -0.238 4.084 4.320 0.004 0.000 0.217 9 A C 2.434 179.986 177.584 -0.053 0.000 1.186 9 A CA 1.945 53.934 52.037 -0.079 0.000 0.624 9 A CB -0.571 18.409 19.000 -0.033 0.000 0.822 9 A HN 0.514 nan 8.150 nan 0.000 0.444 10 R N -0.855 119.621 120.500 -0.040 0.000 2.092 10 R HA -0.061 4.281 4.340 0.004 0.000 0.231 10 R C 2.043 178.324 176.300 -0.032 0.000 1.119 10 R CA 1.355 57.442 56.100 -0.022 0.000 0.970 10 R CB -0.534 29.763 30.300 -0.005 0.000 0.864 10 R HN 0.399 nan 8.270 nan 0.000 0.440 11 V N 1.574 121.460 119.914 -0.047 0.000 2.343 11 V HA -0.223 3.899 4.120 0.004 0.000 0.247 11 V C 2.304 178.339 176.094 -0.098 0.000 1.051 11 V CA 1.616 63.883 62.300 -0.055 0.000 1.036 11 V CB -0.370 31.427 31.823 -0.043 0.000 0.654 11 V HN 0.287 nan 8.190 nan 0.000 0.451 12 L N -0.287 120.855 121.223 -0.135 0.000 2.083 12 L HA -0.216 4.126 4.340 0.004 0.000 0.209 12 L C 2.570 179.369 176.870 -0.117 0.000 1.083 12 L CA 1.886 56.634 54.840 -0.154 0.000 0.752 12 L CB -0.605 41.365 42.059 -0.149 0.000 0.899 12 L HN 0.313 nan 8.230 nan 0.000 0.433 13 K N 0.483 120.845 120.400 -0.063 0.000 2.057 13 K HA -0.237 4.086 4.320 0.004 0.000 0.207 13 K C 2.314 178.891 176.600 -0.038 0.000 1.049 13 K CA 1.399 57.667 56.287 -0.032 0.000 0.931 13 K CB -0.014 32.483 32.500 -0.006 0.000 0.714 13 K HN 0.050 nan 8.250 nan 0.000 0.440 14 R N 0.394 120.869 120.500 -0.041 0.000 2.120 14 R HA -0.025 4.317 4.340 0.004 0.000 0.234 14 R C 1.643 177.913 176.300 -0.051 0.000 1.123 14 R CA 1.046 57.126 56.100 -0.034 0.000 0.975 14 R CB -0.034 30.250 30.300 -0.026 0.000 0.866 14 R HN 0.217 nan 8.270 nan 0.000 0.446 15 L N -0.149 121.024 121.223 -0.083 0.000 2.612 15 L HA 0.227 4.570 4.340 0.004 0.000 0.230 15 L C 0.801 177.588 176.870 -0.139 0.000 1.140 15 L CA 0.362 55.134 54.840 -0.113 0.000 0.896 15 L CB 0.292 42.262 42.059 -0.148 0.000 1.065 15 L HN 0.506 nan 8.230 nan 0.000 0.447 16 G N -0.061 108.682 108.800 -0.095 0.000 2.246 16 G HA2 -0.285 3.677 3.960 0.004 0.000 0.273 16 G HA3 -0.285 3.677 3.960 0.004 0.000 0.273 16 G C 0.749 175.598 174.900 -0.085 0.000 1.055 16 G CA 0.187 45.251 45.100 -0.060 0.000 0.851 16 G HN 0.158 nan 8.290 nan 0.000 0.500 17 M N -0.158 119.347 119.600 -0.158 0.000 2.514 17 M HA 0.136 4.618 4.480 0.004 0.000 0.258 17 M C 0.897 177.255 176.300 0.096 0.000 1.119 17 M CA 0.167 55.321 55.300 -0.244 0.000 1.111 17 M CB -0.412 31.801 32.600 -0.645 0.000 1.390 17 M HN 0.276 nan 8.290 nan 0.000 0.475 18 D N 1.168 121.631 120.400 0.104 0.000 2.349 18 D HA 0.311 4.954 4.640 0.004 0.000 0.266 18 D C 1.154 177.562 176.300 0.180 0.000 1.293 18 D CA 1.227 55.328 54.000 0.169 0.000 0.926 18 D CB 0.125 40.987 40.800 0.103 0.000 1.090 18 D HN 0.570 nan 8.370 nan 0.000 0.502 19 G N 3.582 112.514 108.800 0.221 0.000 2.143 19 G HA2 -0.328 3.634 3.960 0.004 0.000 0.249 19 G HA3 -0.328 3.634 3.960 0.004 0.000 0.249 19 G C 0.212 175.215 174.900 0.171 0.000 0.981 19 G CA 0.107 45.298 45.100 0.152 0.000 0.665 19 G HN 0.586 nan 8.290 nan 0.000 0.528 20 Y N 2.288 122.695 120.300 0.177 0.000 2.569 20 Y HA 0.380 4.932 4.550 0.004 0.000 0.332 20 Y C 1.508 177.485 175.900 0.128 0.000 1.120 20 Y CA 0.260 58.448 58.100 0.147 0.000 1.416 20 Y CB 0.364 38.922 38.460 0.163 0.000 1.210 20 Y HN 0.342 nan 8.280 nan 0.000 0.528 21 R N 4.048 124.283 120.500 -0.441 0.000 3.516 21 R HA -0.210 4.133 4.340 0.004 0.000 0.271 21 R C 0.986 177.207 176.300 -0.132 0.000 1.098 21 R CA 0.960 56.876 56.100 -0.307 0.000 0.732 21 R CB -2.248 27.883 30.300 -0.281 0.000 1.152 21 R HN 1.416 nan 8.270 nan 0.000 0.455 22 G N -0.520 108.232 108.800 -0.081 0.000 2.148 22 G HA2 -0.325 3.637 3.960 0.004 0.000 0.254 22 G HA3 -0.325 3.637 3.960 0.004 0.000 0.254 22 G C 0.234 175.101 174.900 -0.054 0.000 0.981 22 G CA 0.381 45.449 45.100 -0.053 0.000 0.670 22 G HN 0.430 nan 8.290 nan 0.000 0.528 23 I N 2.392 122.941 120.570 -0.034 0.000 2.312 23 I HA 0.401 4.573 4.170 0.004 0.000 0.290 23 I C 1.135 177.252 176.117 0.001 0.000 1.008 23 I CA -0.317 60.892 61.300 -0.152 0.000 1.226 23 I CB 1.509 39.223 38.000 -0.477 0.000 1.371 23 I HN 0.306 nan 8.210 nan 0.000 0.468 24 S N 5.493 121.189 115.700 -0.007 0.000 2.573 24 S HA 0.070 4.542 4.470 0.004 0.000 0.277 24 S C 1.011 175.720 174.600 0.182 0.000 1.346 24 S CA -0.622 57.635 58.200 0.094 0.000 1.034 24 S CB 1.127 64.375 63.200 0.080 0.000 0.879 24 S HN 0.620 nan 8.310 nan 0.000 0.528 25 L N 2.569 123.937 121.223 0.242 0.000 2.042 25 L HA -0.004 4.338 4.340 0.004 0.000 0.210 25 L C 2.652 179.672 176.870 0.250 0.000 1.076 25 L CA 2.458 57.478 54.840 0.300 0.000 0.749 25 L CB -1.606 40.560 42.059 0.179 0.000 0.893 25 L HN 0.968 nan 8.230 nan 0.000 0.432 26 A N -0.752 122.180 122.820 0.186 0.000 1.978 26 A HA -0.233 4.089 4.320 0.004 0.000 0.220 26 A C 2.133 179.814 177.584 0.162 0.000 1.170 26 A CA 1.907 54.064 52.037 0.200 0.000 0.636 26 A CB -0.757 18.367 19.000 0.207 0.000 0.810 26 A HN 0.651 nan 8.150 nan 0.000 0.448 27 N N -1.252 117.516 118.700 0.113 0.000 2.216 27 N HA -0.147 4.595 4.740 0.004 0.000 0.183 27 N C 1.604 177.116 175.510 0.003 0.000 1.017 27 N CA 1.279 54.380 53.050 0.085 0.000 0.861 27 N CB -0.322 38.169 38.487 0.006 0.000 0.986 27 N HN 0.779 nan 8.380 nan 0.000 0.428 28 W N 1.200 122.510 121.300 0.016 0.000 2.381 28 W HA 0.012 4.674 4.660 0.003 0.000 0.301 28 W C 2.415 178.958 176.519 0.040 0.000 1.205 28 W CA 0.170 57.496 57.345 -0.032 0.000 1.285 28 W CB -0.131 29.299 29.460 -0.051 0.000 1.133 28 W HN -0.005 nan 8.180 nan 0.000 0.521 29 M N -0.747 119.005 119.600 0.253 0.000 2.086 29 M HA -0.206 4.277 4.480 0.004 0.000 0.261 29 M C 2.222 178.497 176.300 -0.042 0.000 1.067 29 M CA 1.276 56.670 55.300 0.156 0.000 1.116 29 M CB -1.976 30.723 32.600 0.165 0.000 1.348 29 M HN 0.203 nan 8.290 nan 0.000 0.407 30 c N 0.629 119.024 118.600 -0.341 0.000 2.413 30 c HA -0.170 4.403 4.570 0.004 0.000 0.276 30 c C 2.834 176.875 174.090 -0.082 0.000 1.248 30 c CA 0.961 56.891 56.329 -0.666 0.000 1.742 30 c CB -1.263 40.942 42.510 -0.508 0.000 2.017 30 c HN 0.532 nan 8.230 nan 0.000 0.481 31 L N 2.033 123.295 121.223 0.065 0.000 1.994 31 L HA 0.049 4.392 4.340 0.004 0.000 0.208 31 L C 2.671 179.584 176.870 0.071 0.000 1.071 31 L CA 2.716 57.609 54.840 0.089 0.000 0.745 31 L CB -1.045 40.977 42.059 -0.062 0.000 0.892 31 L HN 0.348 nan 8.230 nan 0.000 0.431 32 A N -0.383 122.520 122.820 0.139 0.000 1.902 32 A HA -0.272 4.050 4.320 0.004 0.000 0.217 32 A C 2.319 179.826 177.584 -0.129 0.000 1.181 32 A CA 2.042 54.104 52.037 0.042 0.000 0.623 32 A CB -0.691 18.354 19.000 0.074 0.000 0.818 32 A HN 0.519 nan 8.150 nan 0.000 0.443 33 K N -0.714 119.535 120.400 -0.251 0.000 2.009 33 K HA -0.198 4.124 4.320 0.004 0.000 0.210 33 K C 1.562 177.763 176.600 -0.665 0.000 1.049 33 K CA 2.158 57.970 56.287 -0.792 0.000 0.929 33 K CB -0.687 31.392 32.500 -0.701 0.000 0.714 33 K HN 0.625 nan 8.250 nan 0.000 0.440 34 W N 1.014 122.212 121.300 -0.170 0.000 2.518 34 W HA 0.076 4.736 4.660 0.002 0.000 0.273 34 W C 2.079 178.561 176.519 -0.062 0.000 1.247 34 W CA 0.268 57.554 57.345 -0.098 0.000 1.288 34 W CB 0.212 29.633 29.460 -0.065 0.000 1.107 34 W HN 0.119 nan 8.180 nan 0.000 0.586 35 E N -0.282 119.980 120.200 0.104 0.000 2.076 35 E HA -0.101 4.251 4.350 0.004 0.000 0.190 35 E C 1.957 178.578 176.600 0.036 0.000 0.979 35 E CA 1.808 58.264 56.400 0.093 0.000 0.807 35 E CB -0.425 29.321 29.700 0.077 0.000 0.761 35 E HN 0.322 nan 8.360 nan 0.000 0.454 36 S N -2.296 113.374 115.700 -0.050 0.000 2.728 36 S HA 0.318 4.791 4.470 0.004 0.000 0.257 36 S C 1.264 175.786 174.600 -0.130 0.000 1.060 36 S CA 0.449 58.614 58.200 -0.060 0.000 1.126 36 S CB 1.032 64.206 63.200 -0.042 0.000 1.099 36 S HN 0.237 nan 8.310 nan 0.000 0.617 37 G N 1.439 110.066 108.800 -0.289 0.000 2.246 37 G HA2 -0.284 3.678 3.960 0.004 0.000 0.273 37 G HA3 -0.284 3.678 3.960 0.004 0.000 0.273 37 G C 0.215 174.941 174.900 -0.290 0.000 1.055 37 G CA 0.020 44.862 45.100 -0.430 0.000 0.851 37 G HN 0.901 nan 8.290 nan 0.000 0.500 38 Y N -3.116 117.132 120.300 -0.087 0.000 4.177 38 Y HA -0.198 4.355 4.550 0.005 0.000 0.227 38 Y C 0.845 176.771 175.900 0.043 0.000 1.154 38 Y CA 0.460 58.531 58.100 -0.048 0.000 1.887 38 Y CB -2.224 36.244 38.460 0.013 0.000 1.594 38 Y HN 0.699 nan 8.280 nan 0.000 0.668 39 N N 0.761 119.523 118.700 0.102 0.000 2.437 39 N HA 0.289 5.032 4.740 0.004 0.000 0.259 39 N C 1.003 176.555 175.510 0.070 0.000 0.983 39 N CA 0.358 53.461 53.050 0.088 0.000 0.937 39 N CB 1.167 39.677 38.487 0.037 0.000 1.122 39 N HN 0.234 nan 8.380 nan 0.000 0.499 40 T N 1.122 115.739 114.554 0.104 0.000 2.995 40 T HA -0.128 4.224 4.350 0.004 0.000 0.269 40 T C 1.275 176.021 174.700 0.077 0.000 1.091 40 T CA 0.901 63.053 62.100 0.086 0.000 1.128 40 T CB -0.093 68.851 68.868 0.126 0.000 0.891 40 T HN 0.673 nan 8.240 nan 0.000 0.492 41 R N 1.309 121.849 120.500 0.066 0.000 2.359 41 R HA 0.645 4.987 4.340 0.004 0.000 0.231 41 R C 0.751 177.094 176.300 0.071 0.000 0.913 41 R CA -0.004 56.139 56.100 0.071 0.000 1.075 41 R CB -0.286 30.046 30.300 0.052 0.000 1.087 41 R HN 0.284 nan 8.270 nan 0.000 0.515 42 A N 1.468 124.325 122.820 0.061 0.000 2.520 42 A HA 0.323 4.645 4.320 0.004 0.000 0.245 42 A C 0.149 177.762 177.584 0.048 0.000 1.072 42 A CA 0.431 52.496 52.037 0.047 0.000 0.761 42 A CB 0.044 19.066 19.000 0.036 0.000 1.004 42 A HN 0.532 nan 8.150 nan 0.000 0.499 43 T N 0.133 114.695 114.554 0.013 0.000 2.893 43 T HA 0.664 5.017 4.350 0.004 0.000 0.293 43 T C -0.856 173.817 174.700 -0.045 0.000 1.027 43 T CA -0.886 61.176 62.100 -0.064 0.000 0.988 43 T CB 1.507 70.328 68.868 -0.078 0.000 1.043 43 T HN 0.517 nan 8.240 nan 0.000 0.461 44 N N 0.911 119.564 118.700 -0.079 0.000 2.533 44 N HA 0.372 5.114 4.740 0.004 0.000 0.289 44 N C -2.039 173.477 175.510 0.009 0.000 1.103 44 N CA -0.586 52.461 53.050 -0.005 0.000 0.877 44 N CB 1.293 39.791 38.487 0.019 0.000 1.419 44 N HN 0.734 nan 8.380 nan 0.000 0.517 45 Y N 2.613 122.873 120.300 -0.067 0.000 2.335 45 Y HA 0.390 4.942 4.550 0.003 0.000 0.331 45 Y C -0.421 175.470 175.900 -0.016 0.000 1.094 45 Y CA -0.403 57.667 58.100 -0.051 0.000 1.253 45 Y CB 0.603 39.042 38.460 -0.035 0.000 1.203 45 Y HN 0.443 nan 8.280 nan 0.000 0.508 46 N N 5.997 124.311 118.700 -0.643 0.000 2.589 46 N HA 0.241 4.983 4.740 0.004 0.000 0.232 46 N C 0.490 175.534 175.510 -0.776 0.000 1.015 46 N CA 0.315 53.073 53.050 -0.487 0.000 0.931 46 N CB 1.632 39.967 38.487 -0.252 0.000 1.150 46 N HN 0.874 nan 8.380 nan 0.000 0.512 47 A N 2.059 124.538 122.820 -0.569 0.000 1.978 47 A HA -0.106 4.217 4.320 0.004 0.000 0.220 47 A C 2.084 179.568 177.584 -0.165 0.000 1.170 47 A CA 1.958 53.810 52.037 -0.307 0.000 0.636 47 A CB -0.637 18.361 19.000 -0.003 0.000 0.810 47 A HN 0.604 nan 8.150 nan 0.000 0.448 48 G N 0.073 108.788 108.800 -0.142 0.000 2.432 48 G HA2 -0.185 3.778 3.960 0.004 0.000 0.219 48 G HA3 -0.185 3.778 3.960 0.004 0.000 0.219 48 G C 1.025 175.879 174.900 -0.076 0.000 1.135 48 G CA 1.454 46.507 45.100 -0.078 0.000 0.767 48 G HN 0.722 nan 8.290 nan 0.000 0.550 49 D N -1.854 118.475 120.400 -0.118 0.000 2.539 49 D HA 0.043 4.685 4.640 0.004 0.000 0.232 49 D C 0.931 177.177 176.300 -0.091 0.000 1.256 49 D CA -0.453 53.496 54.000 -0.085 0.000 0.810 49 D CB -0.225 40.536 40.800 -0.065 0.000 1.090 49 D HN 0.232 nan 8.370 nan 0.000 0.519 50 R N 0.158 120.569 120.500 -0.148 0.000 3.770 50 R HA -0.143 4.199 4.340 0.004 0.000 0.305 50 R C -0.074 176.233 176.300 0.011 0.000 1.184 50 R CA 1.045 57.124 56.100 -0.034 0.000 0.823 50 R CB -2.794 27.561 30.300 0.091 0.000 1.285 50 R HN 0.503 nan 8.270 nan 0.000 0.499 51 S N -0.957 114.672 115.700 -0.117 0.000 2.681 51 S HA 0.743 5.215 4.470 0.004 0.000 0.299 51 S C 0.052 174.640 174.600 -0.019 0.000 1.113 51 S CA -0.543 57.648 58.200 -0.017 0.000 1.013 51 S CB 2.864 66.043 63.200 -0.035 0.000 1.076 51 S HN 0.104 nan 8.310 nan 0.000 0.534 52 T N 1.646 116.246 114.554 0.077 0.000 2.893 52 T HA 0.481 4.834 4.350 0.004 0.000 0.293 52 T C -1.717 172.930 174.700 -0.088 0.000 1.027 52 T CA -0.744 61.328 62.100 -0.046 0.000 0.988 52 T CB 1.396 70.159 68.868 -0.174 0.000 1.043 52 T HN 0.640 nan 8.240 nan 0.000 0.461 53 D N 1.772 122.095 120.400 -0.128 0.000 2.198 53 D HA 0.379 5.021 4.640 0.004 0.000 0.245 53 D C -0.899 175.328 176.300 -0.121 0.000 1.079 53 D CA -0.005 54.016 54.000 0.035 0.000 0.854 53 D CB 1.168 42.033 40.800 0.110 0.000 1.148 53 D HN 0.438 nan 8.370 nan 0.000 0.456 54 Y N 0.303 120.715 120.300 0.188 0.000 2.376 54 Y HA 0.490 5.043 4.550 0.005 0.000 0.340 54 Y C 1.132 177.122 175.900 0.150 0.000 0.965 54 Y CA -0.366 57.827 58.100 0.155 0.000 1.078 54 Y CB 2.147 40.695 38.460 0.145 0.000 1.193 54 Y HN 0.656 nan 8.280 nan 0.000 0.452 55 G N 1.974 110.928 108.800 0.257 0.000 2.693 55 G HA2 -0.308 3.655 3.960 0.004 0.000 0.226 55 G HA3 -0.308 3.655 3.960 0.004 0.000 0.226 55 G C 0.641 175.577 174.900 0.059 0.000 1.354 55 G CA -0.033 45.160 45.100 0.154 0.000 0.873 55 G HN 0.857 nan 8.290 nan 0.000 0.562 56 I N -0.952 119.574 120.570 -0.073 0.000 2.335 56 I HA -0.012 4.160 4.170 0.004 0.000 0.251 56 I C 1.914 177.786 176.117 -0.408 0.000 1.129 56 I CA 1.862 62.987 61.300 -0.292 0.000 1.402 56 I CB -0.137 37.568 38.000 -0.491 0.000 1.069 56 I HN 0.371 nan 8.210 nan 0.000 0.424 57 F N 0.508 120.494 119.950 0.061 0.000 2.653 57 F HA 0.241 4.771 4.527 0.005 0.000 0.304 57 F C 0.690 176.611 175.800 0.201 0.000 1.092 57 F CA -0.522 57.493 58.000 0.025 0.000 1.279 57 F CB -0.176 38.841 39.000 0.028 0.000 1.044 57 F HN -0.030 nan 8.300 nan 0.000 0.564 58 Q N 1.132 121.132 119.800 0.333 0.000 2.443 58 Q HA -0.212 4.130 4.340 0.004 0.000 0.337 58 Q C -0.210 176.093 176.000 0.505 0.000 1.401 58 Q CA 0.598 56.613 55.803 0.355 0.000 0.943 58 Q CB -1.781 27.132 28.738 0.291 0.000 1.177 58 Q HN 0.469 nan 8.270 nan 0.000 0.394 59 I N 1.188 122.057 120.570 0.497 0.000 2.471 59 I HA 0.054 4.226 4.170 0.004 0.000 0.286 59 I C 1.315 177.724 176.117 0.486 0.000 1.079 59 I CA -0.016 61.569 61.300 0.474 0.000 1.398 59 I CB 0.506 38.737 38.000 0.386 0.000 1.403 59 I HN 0.166 nan 8.210 nan 0.000 0.530 60 N N 4.098 123.102 118.700 0.507 0.000 2.520 60 N HA -0.017 4.725 4.740 0.004 0.000 0.273 60 N C 1.038 176.783 175.510 0.392 0.000 1.155 60 N CA -0.006 53.303 53.050 0.432 0.000 0.967 60 N CB 1.199 39.912 38.487 0.377 0.000 1.092 60 N HN 0.707 nan 8.380 nan 0.000 0.457 61 S N 3.328 119.214 115.700 0.311 0.000 2.515 61 S HA -0.081 4.391 4.470 0.004 0.000 0.231 61 S C 1.714 176.312 174.600 -0.004 0.000 0.987 61 S CA 0.289 58.617 58.200 0.213 0.000 0.936 61 S CB 0.029 63.418 63.200 0.315 0.000 0.766 61 S HN 0.705 nan 8.310 nan 0.000 0.528 62 R N -0.033 120.380 120.500 -0.145 0.000 2.092 62 R HA -0.025 4.317 4.340 0.004 0.000 0.231 62 R C 1.101 176.945 176.300 -0.761 0.000 1.119 62 R CA 1.548 57.346 56.100 -0.503 0.000 0.970 62 R CB -0.139 29.704 30.300 -0.761 0.000 0.864 62 R HN 0.596 nan 8.270 nan 0.000 0.440 63 Y N -3.289 116.782 120.300 -0.382 0.000 2.589 63 Y HA 0.172 4.724 4.550 0.004 0.000 0.271 63 Y C 1.234 176.618 175.900 -0.860 0.000 1.107 63 Y CA -0.400 57.226 58.100 -0.790 0.000 1.273 63 Y CB -0.036 37.615 38.460 -1.349 0.000 1.266 63 Y HN 0.018 nan 8.280 nan 0.000 0.504 64 W N -0.133 121.242 121.300 0.124 0.000 2.640 64 W HA 0.270 4.932 4.660 0.003 0.000 0.271 64 W C 0.560 177.088 176.519 0.015 0.000 1.218 64 W CA 0.132 57.509 57.345 0.055 0.000 1.382 64 W CB 0.050 29.553 29.460 0.071 0.000 1.067 64 W HN -0.018 nan 8.180 nan 0.000 0.590 65 c N -0.429 118.292 118.600 0.202 0.000 2.971 65 c HA 0.681 5.253 4.570 0.004 0.000 0.310 65 c C -0.584 173.521 174.090 0.026 0.000 1.285 65 c CA -1.324 55.059 56.329 0.090 0.000 1.593 65 c CB 0.982 43.520 42.510 0.047 0.000 2.076 65 c HN 0.180 nan 8.230 nan 0.000 0.472 66 N N 0.754 119.451 118.700 -0.006 0.000 2.408 66 N HA 0.483 5.226 4.740 0.004 0.000 0.280 66 N C -0.055 175.432 175.510 -0.039 0.000 1.002 66 N CA -0.123 52.921 53.050 -0.011 0.000 0.907 66 N CB 1.107 39.596 38.487 0.004 0.000 1.161 66 N HN 0.861 nan 8.380 nan 0.000 0.488 67 D N 1.971 122.369 120.400 -0.005 0.000 2.469 67 D HA 0.205 4.848 4.640 0.004 0.000 0.213 67 D C 1.190 177.513 176.300 0.039 0.000 1.135 67 D CA 0.244 54.252 54.000 0.013 0.000 0.834 67 D CB -0.303 40.558 40.800 0.102 0.000 1.009 67 D HN 0.685 nan 8.370 nan 0.000 0.507 68 G N 2.028 110.844 108.800 0.026 0.000 2.302 68 G HA2 -0.452 3.510 3.960 0.004 0.000 0.263 68 G HA3 -0.452 3.510 3.960 0.004 0.000 0.263 68 G C 1.034 175.952 174.900 0.030 0.000 0.995 68 G CA 0.976 46.090 45.100 0.023 0.000 0.622 68 G HN 0.631 nan 8.290 nan 0.000 0.538 69 K N -0.122 120.309 120.400 0.051 0.000 2.358 69 K HA 0.359 4.682 4.320 0.004 0.000 0.200 69 K C 0.135 176.773 176.600 0.064 0.000 1.030 69 K CA 0.496 56.816 56.287 0.055 0.000 1.097 69 K CB 0.409 32.947 32.500 0.063 0.000 0.862 69 K HN 0.211 nan 8.250 nan 0.000 0.534 70 T N 4.157 118.744 114.554 0.055 0.000 2.743 70 T HA 0.280 4.632 4.350 0.004 0.000 0.293 70 T C -2.565 172.130 174.700 -0.009 0.000 0.945 70 T CA -1.478 60.643 62.100 0.034 0.000 1.030 70 T CB 1.307 70.188 68.868 0.022 0.000 0.912 70 T HN 0.059 nan 8.240 nan 0.000 0.483 71 P HA 0.272 nan 4.420 nan 0.000 0.268 71 P C 0.970 178.230 177.300 -0.066 0.000 1.205 71 P CA 0.197 63.279 63.100 -0.030 0.000 0.771 71 P CB 0.313 32.001 31.700 -0.019 0.000 0.858 72 G N 1.578 110.341 108.800 -0.062 0.000 2.321 72 G HA2 -0.104 3.858 3.960 0.004 0.000 0.287 72 G HA3 -0.104 3.858 3.960 0.004 0.000 0.287 72 G C 0.406 175.225 174.900 -0.135 0.000 1.018 72 G CA 0.167 45.217 45.100 -0.083 0.000 0.855 72 G HN 0.842 nan 8.290 nan 0.000 0.507 73 A N -1.246 121.495 122.820 -0.131 0.000 2.279 73 A HA 0.941 5.264 4.320 0.004 0.000 0.303 73 A C 0.615 178.113 177.584 -0.143 0.000 1.108 73 A CA 0.106 52.032 52.037 -0.185 0.000 0.830 73 A CB 1.563 20.473 19.000 -0.149 0.000 1.106 73 A HN 1.794 nan 8.150 nan 0.000 0.493 74 V N -0.908 118.896 119.914 -0.183 0.000 3.158 74 V HA 0.742 4.864 4.120 0.004 0.000 0.315 74 V C -0.317 175.710 176.094 -0.110 0.000 1.148 74 V CA -0.913 61.314 62.300 -0.121 0.000 1.042 74 V CB 2.035 33.787 31.823 -0.119 0.000 1.101 74 V HN 0.813 nan 8.190 nan 0.000 0.448 75 N N 0.214 118.878 118.700 -0.060 0.000 2.765 75 N HA 0.501 5.243 4.740 0.004 0.000 0.277 75 N C 0.599 176.041 175.510 -0.113 0.000 1.750 75 N CA 0.199 53.232 53.050 -0.028 0.000 0.827 75 N CB 0.954 39.464 38.487 0.039 0.000 1.200 75 N HN 0.992 nan 8.380 nan 0.000 0.494 76 A N 0.112 122.854 122.820 -0.131 0.000 1.972 76 A HA -0.109 4.213 4.320 0.004 0.000 0.219 76 A C 1.877 179.292 177.584 -0.283 0.000 1.169 76 A CA 1.190 53.117 52.037 -0.183 0.000 0.635 76 A CB -0.487 18.508 19.000 -0.009 0.000 0.810 76 A HN 0.640 nan 8.150 nan 0.000 0.446 77 c N -1.713 116.865 118.600 -0.037 0.000 2.562 77 c HA 0.217 4.790 4.570 0.004 0.000 0.266 77 c C 0.633 174.701 174.090 -0.037 0.000 1.382 77 c CA 0.159 56.479 56.329 -0.015 0.000 1.742 77 c CB -2.043 40.539 42.510 0.119 0.000 1.812 77 c HN 0.803 nan 8.230 nan 0.000 0.559 78 H N -0.853 118.272 119.070 0.093 0.000 2.677 78 H HA -0.145 4.414 4.556 0.004 0.000 0.321 78 H C -0.498 174.855 175.328 0.042 0.000 1.171 78 H CA 0.194 56.275 56.048 0.054 0.000 1.139 78 H CB -1.671 28.118 29.762 0.045 0.000 1.515 78 H HN 0.463 nan 8.280 nan 0.000 0.423 79 L N -0.346 120.946 121.223 0.114 0.000 2.424 79 L HA 0.440 4.782 4.340 0.004 0.000 0.258 79 L C 0.242 177.128 176.870 0.027 0.000 0.995 79 L CA -0.918 53.962 54.840 0.067 0.000 0.821 79 L CB 2.177 44.269 42.059 0.056 0.000 1.383 79 L HN 0.193 nan 8.230 nan 0.000 0.410 80 S N -0.469 115.231 115.700 0.000 0.000 2.580 80 S HA 0.093 4.566 4.470 0.004 0.000 0.274 80 S C 1.048 175.585 174.600 -0.104 0.000 1.329 80 S CA -0.632 57.543 58.200 -0.041 0.000 1.036 80 S CB 0.976 64.157 63.200 -0.032 0.000 0.919 80 S HN 0.711 nan 8.310 nan 0.000 0.515 81 c N 3.373 121.838 118.600 -0.226 0.000 2.422 81 c HA -0.007 4.565 4.570 0.004 0.000 0.286 81 c C 2.999 176.856 174.090 -0.388 0.000 1.412 81 c CA 0.921 56.959 56.329 -0.485 0.000 1.786 81 c CB -1.888 39.931 42.510 -1.151 0.000 1.835 81 c HN 0.993 nan 8.230 nan 0.000 0.533 82 S N 1.090 116.667 115.700 -0.204 0.000 2.383 82 S HA -0.152 4.320 4.470 0.004 0.000 0.229 82 S C 2.062 176.644 174.600 -0.031 0.000 1.030 82 S CA 1.504 59.657 58.200 -0.080 0.000 1.002 82 S CB -0.251 62.928 63.200 -0.035 0.000 0.829 82 S HN 0.653 nan 8.310 nan 0.000 0.467 83 A N 1.004 123.805 122.820 -0.032 0.000 2.024 83 A HA 0.069 4.392 4.320 0.004 0.000 0.220 83 A C 1.858 179.458 177.584 0.027 0.000 1.164 83 A CA 1.157 53.197 52.037 0.004 0.000 0.643 83 A CB -0.577 18.428 19.000 0.009 0.000 0.806 83 A HN 0.611 nan 8.150 nan 0.000 0.451 84 L N -0.906 120.333 121.223 0.027 0.000 2.612 84 L HA 0.174 4.517 4.340 0.004 0.000 0.230 84 L C 0.943 177.883 176.870 0.115 0.000 1.140 84 L CA 0.036 54.928 54.840 0.086 0.000 0.896 84 L CB -0.090 42.047 42.059 0.130 0.000 1.065 84 L HN 0.319 nan 8.230 nan 0.000 0.447 85 L N -1.053 120.225 121.223 0.092 0.000 2.906 85 L HA 0.217 4.559 4.340 0.004 0.000 0.255 85 L C 0.580 177.492 176.870 0.071 0.000 1.166 85 L CA -0.134 54.769 54.840 0.105 0.000 0.977 85 L CB 0.288 42.423 42.059 0.126 0.000 1.313 85 L HN 0.288 nan 8.230 nan 0.000 0.549 86 Q N 0.071 119.906 119.800 0.059 0.000 2.382 86 Q HA 0.041 4.383 4.340 0.004 0.000 0.229 86 Q C 0.116 176.148 176.000 0.053 0.000 1.006 86 Q CA -0.446 55.384 55.803 0.045 0.000 0.916 86 Q CB 1.243 30.004 28.738 0.038 0.000 1.235 86 Q HN 0.000 nan 8.270 nan 0.000 0.512 87 D N 0.200 120.620 120.400 0.033 0.000 2.183 87 D HA -0.098 4.545 4.640 0.004 0.000 0.203 87 D C 0.199 176.542 176.300 0.072 0.000 0.969 87 D CA 0.871 54.884 54.000 0.021 0.000 0.842 87 D CB 0.047 40.825 40.800 -0.037 0.000 0.957 87 D HN 0.375 nan 8.370 nan 0.000 0.484 88 N N 1.303 120.038 118.700 0.059 0.000 2.442 88 N HA 0.013 4.755 4.740 0.004 0.000 0.265 88 N C 0.825 176.384 175.510 0.082 0.000 1.138 88 N CA -0.082 53.013 53.050 0.075 0.000 0.956 88 N CB 0.859 39.370 38.487 0.040 0.000 1.067 88 N HN 0.109 nan 8.380 nan 0.000 0.474 89 I N 1.414 122.043 120.570 0.099 0.000 3.810 89 I HA 0.209 4.381 4.170 0.004 0.000 0.322 89 I C 1.585 177.711 176.117 0.016 0.000 1.288 89 I CA -0.355 60.974 61.300 0.047 0.000 1.143 89 I CB 0.028 38.018 38.000 -0.017 0.000 1.012 89 I HN 0.343 nan 8.210 nan 0.000 0.423 90 A N 1.992 124.819 122.820 0.011 0.000 1.892 90 A HA -0.222 4.100 4.320 0.004 0.000 0.218 90 A C 1.949 179.525 177.584 -0.014 0.000 1.188 90 A CA 2.313 54.342 52.037 -0.014 0.000 0.631 90 A CB -0.578 18.417 19.000 -0.008 0.000 0.822 90 A HN 0.505 nan 8.150 nan 0.000 0.447 91 D N -0.142 120.264 120.400 0.010 0.000 2.117 91 D HA -0.008 4.635 4.640 0.004 0.000 0.198 91 D C 2.253 178.571 176.300 0.031 0.000 0.982 91 D CA 1.436 55.446 54.000 0.016 0.000 0.828 91 D CB -0.503 40.314 40.800 0.028 0.000 0.967 91 D HN 0.429 nan 8.370 nan 0.000 0.464 92 A N 0.764 123.621 122.820 0.061 0.000 1.940 92 A HA -0.133 4.189 4.320 0.004 0.000 0.219 92 A C 2.516 180.178 177.584 0.130 0.000 1.176 92 A CA 1.087 53.204 52.037 0.133 0.000 0.631 92 A CB -0.649 18.441 19.000 0.150 0.000 0.814 92 A HN 0.146 nan 8.150 nan 0.000 0.446 93 V N -0.455 119.480 119.914 0.036 0.000 2.379 93 V HA -0.174 3.948 4.120 0.004 0.000 0.245 93 V C 3.026 178.977 176.094 -0.239 0.000 1.044 93 V CA 1.718 63.939 62.300 -0.131 0.000 1.036 93 V CB -0.972 30.748 31.823 -0.171 0.000 0.664 93 V HN 0.609 nan 8.190 nan 0.000 0.453 94 A N -1.275 121.456 122.820 -0.147 0.000 1.933 94 A HA -0.286 4.036 4.320 0.004 0.000 0.218 94 A C 2.392 179.903 177.584 -0.121 0.000 1.175 94 A CA 2.108 54.059 52.037 -0.142 0.000 0.628 94 A CB -1.102 17.858 19.000 -0.067 0.000 0.814 94 A HN 0.602 nan 8.150 nan 0.000 0.444 95 c N -0.948 117.609 118.600 -0.072 0.000 2.466 95 c HA 0.224 4.797 4.570 0.004 0.000 0.278 95 c C 3.162 177.159 174.090 -0.154 0.000 1.288 95 c CA 0.940 57.234 56.329 -0.058 0.000 1.722 95 c CB -1.254 41.272 42.510 0.027 0.000 2.017 95 c HN 0.672 nan 8.230 nan 0.000 0.488 96 A N 0.294 123.016 122.820 -0.164 0.000 1.933 96 A HA -0.183 4.139 4.320 0.004 0.000 0.218 96 A C 2.207 179.689 177.584 -0.170 0.000 1.175 96 A CA 1.783 53.705 52.037 -0.191 0.000 0.628 96 A CB -0.560 18.084 19.000 -0.595 0.000 0.814 96 A HN 0.757 nan 8.150 nan 0.000 0.444 97 K N -0.962 119.258 120.400 -0.300 0.000 2.097 97 K HA -0.159 4.163 4.320 0.004 0.000 0.205 97 K C 2.324 178.929 176.600 0.009 0.000 1.050 97 K CA 1.446 57.578 56.287 -0.258 0.000 0.938 97 K CB -0.124 31.984 32.500 -0.653 0.000 0.718 97 K HN 0.350 nan 8.250 nan 0.000 0.442 98 R N 1.342 121.793 120.500 -0.082 0.000 2.081 98 R HA -0.099 4.243 4.340 0.004 0.000 0.235 98 R C 1.868 178.060 176.300 -0.181 0.000 1.131 98 R CA 1.382 57.455 56.100 -0.045 0.000 0.960 98 R CB -0.812 29.478 30.300 -0.017 0.000 0.856 98 R HN -0.046 nan 8.270 nan 0.000 0.436 99 V N 0.738 120.336 119.914 -0.526 0.000 2.287 99 V HA -0.248 3.874 4.120 0.004 0.000 0.248 99 V C 2.259 178.138 176.094 -0.359 0.000 1.053 99 V CA 1.964 63.694 62.300 -0.949 0.000 1.027 99 V CB -0.697 30.409 31.823 -1.195 0.000 0.646 99 V HN 0.474 nan 8.190 nan 0.000 0.447 100 V N -1.473 118.384 119.914 -0.095 0.000 3.444 100 V HA -0.013 4.109 4.120 0.004 0.000 0.271 100 V C 2.154 178.262 176.094 0.023 0.000 1.188 100 V CA 1.501 63.807 62.300 0.010 0.000 1.168 100 V CB -1.058 30.861 31.823 0.160 0.000 0.810 100 V HN 0.412 nan 8.190 nan 0.000 0.500 101 R N 0.151 120.678 120.500 0.046 0.000 2.276 101 R HA 0.056 4.398 4.340 0.004 0.000 0.203 101 R C 0.318 176.632 176.300 0.023 0.000 1.017 101 R CA 0.435 56.562 56.100 0.045 0.000 1.010 101 R CB -0.014 30.337 30.300 0.085 0.000 0.900 101 R HN 0.572 nan 8.270 nan 0.000 0.469 102 D N -0.384 120.030 120.400 0.023 0.000 2.329 102 D HA 0.058 4.700 4.640 0.004 0.000 0.246 102 D C -1.315 174.975 176.300 -0.017 0.000 1.111 102 D CA -1.850 52.166 54.000 0.028 0.000 0.941 102 D CB 1.030 41.877 40.800 0.078 0.000 1.169 102 D HN -0.107 nan 8.370 nan 0.000 0.441 103 P HA -0.232 nan 4.420 nan 0.000 0.216 103 P C 0.928 178.198 177.300 -0.051 0.000 1.154 103 P CA 1.441 64.520 63.100 -0.035 0.000 0.865 103 P CB 0.327 32.010 31.700 -0.028 0.000 0.789 104 Q N -0.713 119.053 119.800 -0.058 0.000 2.170 104 Q HA -0.004 4.339 4.340 0.004 0.000 0.203 104 Q C 1.546 177.481 176.000 -0.108 0.000 0.976 104 Q CA 1.023 56.783 55.803 -0.072 0.000 0.858 104 Q CB -0.519 28.172 28.738 -0.078 0.000 0.907 104 Q HN 0.327 nan 8.270 nan 0.000 0.433 105 G N 0.945 109.675 108.800 -0.117 0.000 2.556 105 G HA2 -0.380 3.582 3.960 0.004 0.000 0.283 105 G HA3 -0.380 3.582 3.960 0.004 0.000 0.283 105 G C 0.481 175.260 174.900 -0.202 0.000 1.177 105 G CA 0.165 45.172 45.100 -0.155 0.000 0.978 105 G HN 0.360 nan 8.290 nan 0.000 0.554 106 I N 1.819 122.168 120.570 -0.367 0.000 2.756 106 I HA 0.102 4.274 4.170 0.004 0.000 0.262 106 I C 2.557 178.461 176.117 -0.356 0.000 1.225 106 I CA 1.631 62.614 61.300 -0.528 0.000 1.472 106 I CB -0.244 37.012 38.000 -1.241 0.000 1.094 106 I HN 0.474 nan 8.210 nan 0.000 0.454 107 R N 0.264 120.609 120.500 -0.258 0.000 2.328 107 R HA 0.027 4.369 4.340 0.004 0.000 0.207 107 R C 2.229 178.562 176.300 0.056 0.000 1.056 107 R CA 0.763 56.874 56.100 0.018 0.000 1.016 107 R CB -0.394 29.928 30.300 0.037 0.000 0.872 107 R HN 0.444 nan 8.270 nan 0.000 0.471 108 A N 0.663 123.448 122.820 -0.058 0.000 2.024 108 A HA -0.135 4.187 4.320 0.004 0.000 0.220 108 A C 0.360 177.866 177.584 -0.130 0.000 1.164 108 A CA 0.690 52.613 52.037 -0.189 0.000 0.643 108 A CB -0.171 18.550 19.000 -0.466 0.000 0.806 108 A HN 0.291 nan 8.150 nan 0.000 0.451 109 W N -0.022 121.301 121.300 0.039 0.000 2.316 109 W HA 0.385 5.047 4.660 0.004 0.000 0.308 109 W C 0.661 177.267 176.519 0.146 0.000 1.106 109 W CA -0.816 56.592 57.345 0.105 0.000 1.262 109 W CB 1.184 30.719 29.460 0.124 0.000 1.233 109 W HN -0.027 nan 8.180 nan 0.000 0.447 110 V N 3.769 123.864 119.914 0.302 0.000 2.490 110 V HA -0.330 3.793 4.120 0.004 0.000 0.250 110 V C 2.318 178.525 176.094 0.187 0.000 1.061 110 V CA 2.495 64.919 62.300 0.206 0.000 1.064 110 V CB -1.037 30.862 31.823 0.127 0.000 0.670 110 V HN 0.732 nan 8.190 nan 0.000 0.461 111 A N -0.813 122.140 122.820 0.221 0.000 1.940 111 A HA -0.301 4.021 4.320 0.004 0.000 0.219 111 A C 1.936 179.569 177.584 0.083 0.000 1.176 111 A CA 2.044 54.157 52.037 0.127 0.000 0.631 111 A CB -0.898 18.210 19.000 0.181 0.000 0.814 111 A HN 0.751 nan 8.150 nan 0.000 0.446 112 W N 0.598 121.925 121.300 0.044 0.000 2.355 112 W HA -0.199 4.464 4.660 0.004 0.000 0.309 112 W C 2.328 178.822 176.519 -0.041 0.000 1.206 112 W CA 2.084 59.420 57.345 -0.015 0.000 1.284 112 W CB -0.177 29.286 29.460 0.005 0.000 1.145 112 W HN 0.263 nan 8.180 nan 0.000 0.502 113 R N 0.098 120.645 120.500 0.079 0.000 2.091 113 R HA -0.188 4.154 4.340 0.004 0.000 0.238 113 R C 1.994 178.150 176.300 -0.240 0.000 1.136 113 R CA 1.990 58.028 56.100 -0.103 0.000 0.959 113 R CB -0.711 29.640 30.300 0.085 0.000 0.856 113 R HN 0.196 nan 8.270 nan 0.000 0.437 114 N N 0.054 118.645 118.700 -0.182 0.000 2.135 114 N HA -0.096 4.646 4.740 0.004 0.000 0.186 114 N C 1.381 176.679 175.510 -0.352 0.000 1.027 114 N CA 1.184 54.098 53.050 -0.225 0.000 0.849 114 N CB 0.004 38.382 38.487 -0.181 0.000 1.002 114 N HN 0.194 nan 8.380 nan 0.000 0.425 115 R N -0.753 119.468 120.500 -0.465 0.000 2.308 115 R HA 0.330 4.672 4.340 0.004 0.000 0.202 115 R C 1.211 177.221 176.300 -0.485 0.000 0.898 115 R CA 0.176 55.890 56.100 -0.644 0.000 1.046 115 R CB -0.296 29.230 30.300 -1.290 0.000 1.026 115 R HN 0.271 nan 8.270 nan 0.000 0.512 116 c N 0.121 118.373 118.600 -0.580 0.000 2.683 116 c HA 0.186 4.759 4.570 0.004 0.000 0.491 116 c C 1.244 174.868 174.090 -0.777 0.000 1.342 116 c CA -0.449 55.508 56.329 -0.621 0.000 2.476 116 c CB 0.003 42.023 42.510 -0.817 0.000 3.150 116 c HN 0.414 nan 8.230 nan 0.000 0.551 117 Q N 2.109 121.162 119.800 -1.246 0.000 2.283 117 Q HA -0.034 4.308 4.340 0.004 0.000 0.301 117 Q C 0.084 175.837 176.000 -0.412 0.000 1.063 117 Q CA 1.051 56.257 55.803 -0.995 0.000 0.952 117 Q CB -0.125 28.076 28.738 -0.896 0.000 1.166 117 Q HN 0.681 nan 8.270 nan 0.000 0.381 118 N N 1.434 119.999 118.700 -0.224 0.000 2.753 118 N HA -0.244 4.499 4.740 0.004 0.000 0.251 118 N C -0.946 174.505 175.510 -0.098 0.000 1.097 118 N CA 0.692 53.673 53.050 -0.114 0.000 0.786 118 N CB -0.433 37.994 38.487 -0.100 0.000 1.137 118 N HN 0.561 nan 8.380 nan 0.000 0.566 119 R N 0.461 120.895 120.500 -0.111 0.000 2.758 119 R HA 0.272 4.615 4.340 0.004 0.000 0.265 119 R C -0.577 175.724 176.300 0.001 0.000 1.016 119 R CA -0.821 55.244 56.100 -0.057 0.000 1.040 119 R CB 0.761 31.022 30.300 -0.065 0.000 1.152 119 R HN -0.028 nan 8.270 nan 0.000 0.503 120 D N 1.849 122.261 120.400 0.020 0.000 2.374 120 D HA 0.041 4.684 4.640 0.004 0.000 0.240 120 D C 0.777 177.127 176.300 0.084 0.000 1.229 120 D CA -0.219 53.804 54.000 0.038 0.000 0.895 120 D CB 1.005 41.814 40.800 0.015 0.000 1.046 120 D HN 0.372 nan 8.370 nan 0.000 0.498 121 V N 1.921 121.922 119.914 0.145 0.000 3.633 121 V HA 0.197 4.320 4.120 0.004 0.000 0.283 121 V C 1.946 178.196 176.094 0.260 0.000 1.305 121 V CA -0.025 62.462 62.300 0.311 0.000 1.153 121 V CB -0.521 31.505 31.823 0.338 0.000 0.950 121 V HN 0.292 nan 8.190 nan 0.000 0.432 122 R N 1.783 122.353 120.500 0.118 0.000 2.105 122 R HA -0.222 4.120 4.340 0.004 0.000 0.239 122 R C 2.472 178.797 176.300 0.042 0.000 1.135 122 R CA 2.224 58.373 56.100 0.082 0.000 0.967 122 R CB -0.415 29.911 30.300 0.044 0.000 0.861 122 R HN 0.890 nan 8.270 nan 0.000 0.442 123 Q N -0.344 119.420 119.800 -0.061 0.000 2.197 123 Q HA -0.233 4.109 4.340 0.004 0.000 0.207 123 Q C 1.184 177.090 176.000 -0.156 0.000 0.984 123 Q CA 1.750 57.455 55.803 -0.164 0.000 0.869 123 Q CB -0.503 28.052 28.738 -0.304 0.000 0.906 123 Q HN 0.435 nan 8.270 nan 0.000 0.426 124 Y N 1.140 121.490 120.300 0.083 0.000 2.352 124 Y HA -0.077 4.475 4.550 0.003 0.000 0.292 124 Y C 2.234 178.174 175.900 0.067 0.000 1.136 124 Y CA 1.201 59.360 58.100 0.098 0.000 1.227 124 Y CB 0.224 38.766 38.460 0.137 0.000 0.991 124 Y HN 0.255 nan 8.280 nan 0.000 0.545 125 V N -3.739 116.280 119.914 0.175 0.000 3.477 125 V HA 0.239 4.361 4.120 0.004 0.000 0.297 125 V C 0.275 176.406 176.094 0.062 0.000 1.433 125 V CA -0.399 61.967 62.300 0.109 0.000 1.052 125 V CB -0.109 31.780 31.823 0.112 0.000 0.895 125 V HN -0.073 nan 8.190 nan 0.000 0.438 126 Q N 1.990 121.816 119.800 0.044 0.000 2.300 126 Q HA 0.403 4.745 4.340 0.004 0.000 0.280 126 Q C 1.432 177.442 176.000 0.017 0.000 1.033 126 Q CA 1.378 57.195 55.803 0.024 0.000 0.903 126 Q CB 0.590 29.332 28.738 0.007 0.000 1.195 126 Q HN 1.018 nan 8.270 nan 0.000 0.386 127 G N 1.958 110.767 108.800 0.016 0.000 2.162 127 G HA2 -0.317 3.645 3.960 0.004 0.000 0.260 127 G HA3 -0.317 3.645 3.960 0.004 0.000 0.260 127 G C 0.730 175.637 174.900 0.012 0.000 0.976 127 G CA 0.263 45.370 45.100 0.011 0.000 0.655 127 G HN 0.667 nan 8.290 nan 0.000 0.533 128 c N 0.397 119.007 118.600 0.016 0.000 2.696 128 c HA 0.545 5.117 4.570 0.004 0.000 0.264 128 c C 2.285 176.381 174.090 0.011 0.000 1.288 128 c CA 0.528 56.864 56.329 0.011 0.000 1.717 128 c CB -0.881 41.636 42.510 0.012 0.000 1.893 128 c HN 2.074 nan 8.230 nan 0.000 0.577 129 G N 1.411 110.220 108.800 0.014 0.000 2.198 129 G HA2 -0.148 3.814 3.960 0.004 0.000 0.257 129 G HA3 -0.148 3.814 3.960 0.004 0.000 0.257 129 G C -0.008 174.901 174.900 0.015 0.000 1.042 129 G CA 0.606 45.713 45.100 0.013 0.000 0.791 129 G HN 0.933 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.314 62.300 0.024 0.000 1.235 130 V CB 0.000 31.838 31.823 0.025 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556