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 1cj6_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR ALKRLGMDGY 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 0.000 176.573 176.600 -0.045 0.000 0.988 1 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 1 K CB 0.000 32.346 32.500 -0.257 0.000 1.064 2 V N 5.171 125.052 119.914 -0.055 0.000 2.311 2 V HA 0.405 4.528 4.120 0.004 0.000 0.275 2 V C -0.314 175.798 176.094 0.030 0.000 1.022 2 V CA -0.545 61.784 62.300 0.049 0.000 0.830 2 V CB 0.119 31.967 31.823 0.041 0.000 1.012 2 V HN 0.559 nan 8.190 nan 0.000 0.452 3 F N 2.525 122.478 119.950 0.005 0.000 2.450 3 F HA 0.277 4.806 4.527 0.003 0.000 0.339 3 F C 1.195 176.956 175.800 -0.066 0.000 1.146 3 F CA 0.019 57.986 58.000 -0.055 0.000 1.267 3 F CB 0.617 39.541 39.000 -0.126 0.000 1.178 3 F HN 0.456 nan 8.300 nan 0.000 0.585 4 E N 1.528 121.790 120.200 0.103 0.000 2.319 4 E HA 0.190 4.542 4.350 0.004 0.000 0.268 4 E C 0.949 177.482 176.600 -0.112 0.000 1.050 4 E CA -0.648 55.765 56.400 0.021 0.000 0.878 4 E CB 1.265 30.971 29.700 0.011 0.000 1.066 4 E HN 0.547 nan 8.360 nan 0.000 0.406 5 R N 1.348 121.743 120.500 -0.174 0.000 2.122 5 R HA -0.239 4.104 4.340 0.004 0.000 0.236 5 R C 1.859 178.036 176.300 -0.204 0.000 1.129 5 R CA 2.484 58.394 56.100 -0.317 0.000 0.925 5 R CB -0.523 29.733 30.300 -0.074 0.000 0.850 5 R HN 0.671 nan 8.270 nan 0.000 0.431 6 c N 0.505 119.056 118.600 -0.083 0.000 2.435 6 c HA -0.032 4.540 4.570 0.004 0.000 0.279 6 c C 2.544 176.612 174.090 -0.038 0.000 1.321 6 c CA 0.703 57.004 56.329 -0.047 0.000 1.752 6 c CB -0.903 41.597 42.510 -0.017 0.000 1.959 6 c HN 0.661 nan 8.230 nan 0.000 0.500 7 E N 0.691 120.882 120.200 -0.014 0.000 2.058 7 E HA -0.250 4.103 4.350 0.004 0.000 0.194 7 E C 2.054 178.681 176.600 0.045 0.000 0.997 7 E CA 1.209 57.639 56.400 0.051 0.000 0.801 7 E CB -0.184 29.582 29.700 0.110 0.000 0.746 7 E HN 0.528 nan 8.360 nan 0.000 0.450 8 L N 0.845 122.029 121.223 -0.064 0.000 2.056 8 L HA -0.062 4.281 4.340 0.004 0.000 0.207 8 L C 2.305 179.036 176.870 -0.232 0.000 1.078 8 L CA 2.125 56.771 54.840 -0.324 0.000 0.749 8 L CB -0.715 40.996 42.059 -0.579 0.000 0.901 8 L HN 0.169 nan 8.230 nan 0.000 0.433 9 A N -0.290 122.437 122.820 -0.154 0.000 1.908 9 A HA -0.244 4.078 4.320 0.004 0.000 0.218 9 A C 2.432 179.985 177.584 -0.052 0.000 1.181 9 A CA 1.981 53.973 52.037 -0.075 0.000 0.627 9 A CB -0.581 18.401 19.000 -0.030 0.000 0.818 9 A HN 0.516 nan 8.150 nan 0.000 0.445 10 R N -0.745 119.731 120.500 -0.041 0.000 2.075 10 R HA -0.048 4.295 4.340 0.004 0.000 0.232 10 R C 2.504 178.785 176.300 -0.032 0.000 1.126 10 R CA 1.133 57.219 56.100 -0.022 0.000 0.963 10 R CB -0.449 29.848 30.300 -0.006 0.000 0.858 10 R HN 0.526 nan 8.270 nan 0.000 0.435 11 A N 1.344 124.136 122.820 -0.048 0.000 1.902 11 A HA -0.112 4.211 4.320 0.004 0.000 0.217 11 A C 2.190 179.715 177.584 -0.098 0.000 1.181 11 A CA 1.074 53.078 52.037 -0.056 0.000 0.623 11 A CB -0.513 18.454 19.000 -0.055 0.000 0.818 11 A HN 0.158 nan 8.150 nan 0.000 0.443 12 L N -0.774 120.368 121.223 -0.135 0.000 2.046 12 L HA -0.204 4.139 4.340 0.004 0.000 0.208 12 L C 2.634 179.433 176.870 -0.117 0.000 1.077 12 L CA 1.963 56.711 54.840 -0.153 0.000 0.747 12 L CB -0.450 41.519 42.059 -0.150 0.000 0.896 12 L HN 0.463 nan 8.230 nan 0.000 0.432 13 K N 0.435 120.797 120.400 -0.063 0.000 2.057 13 K HA -0.225 4.097 4.320 0.004 0.000 0.207 13 K C 2.316 178.895 176.600 -0.035 0.000 1.049 13 K CA 1.342 57.610 56.287 -0.030 0.000 0.931 13 K CB -0.018 32.479 32.500 -0.005 0.000 0.714 13 K HN 0.055 nan 8.250 nan 0.000 0.440 14 R N 0.238 120.715 120.500 -0.039 0.000 2.115 14 R HA 0.001 4.344 4.340 0.004 0.000 0.230 14 R C 1.735 178.006 176.300 -0.048 0.000 1.111 14 R CA 0.985 57.065 56.100 -0.032 0.000 0.976 14 R CB -0.023 30.262 30.300 -0.024 0.000 0.870 14 R HN 0.222 nan 8.270 nan 0.000 0.445 15 L N -0.304 120.871 121.223 -0.080 0.000 2.599 15 L HA 0.184 4.527 4.340 0.004 0.000 0.230 15 L C 0.844 177.634 176.870 -0.133 0.000 1.141 15 L CA 0.459 55.233 54.840 -0.110 0.000 0.877 15 L CB 0.268 42.240 42.059 -0.146 0.000 1.009 15 L HN 0.502 nan 8.230 nan 0.000 0.447 16 G N -0.291 108.453 108.800 -0.093 0.000 2.212 16 G HA2 -0.271 3.691 3.960 0.004 0.000 0.255 16 G HA3 -0.271 3.691 3.960 0.004 0.000 0.255 16 G C 0.705 175.560 174.900 -0.075 0.000 1.062 16 G CA 0.169 45.236 45.100 -0.054 0.000 0.815 16 G HN 0.125 nan 8.290 nan 0.000 0.497 17 M N -0.108 119.405 119.600 -0.146 0.000 2.476 17 M HA 0.145 4.627 4.480 0.004 0.000 0.262 17 M C 0.905 177.275 176.300 0.116 0.000 1.111 17 M CA 0.185 55.352 55.300 -0.222 0.000 1.127 17 M CB -0.472 31.761 32.600 -0.611 0.000 1.376 17 M HN 0.283 nan 8.290 nan 0.000 0.465 18 D N 1.136 121.605 120.400 0.115 0.000 2.363 18 D HA 0.305 4.948 4.640 0.004 0.000 0.263 18 D C 1.198 177.610 176.300 0.187 0.000 1.258 18 D CA 1.352 55.458 54.000 0.177 0.000 0.907 18 D CB 0.205 41.069 40.800 0.108 0.000 1.107 18 D HN 0.571 nan 8.370 nan 0.000 0.495 19 G N 3.591 112.524 108.800 0.222 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 0.279 175.280 174.900 0.168 0.000 0.977 19 G CA 0.167 45.358 45.100 0.152 0.000 0.652 19 G HN 0.597 nan 8.290 nan 0.000 0.531 20 Y N 2.583 122.993 120.300 0.182 0.000 2.650 20 Y HA 0.349 4.902 4.550 0.004 0.000 0.331 20 Y C 1.502 177.485 175.900 0.139 0.000 1.165 20 Y CA 0.442 58.638 58.100 0.160 0.000 1.473 20 Y CB 0.334 38.902 38.460 0.180 0.000 1.224 20 Y HN 0.347 nan 8.280 nan 0.000 0.533 21 R N 4.061 124.290 120.500 -0.453 0.000 3.516 21 R HA -0.212 4.130 4.340 0.004 0.000 0.271 21 R C 1.010 177.230 176.300 -0.133 0.000 1.098 21 R CA 0.960 56.877 56.100 -0.306 0.000 0.732 21 R CB -2.265 27.873 30.300 -0.270 0.000 1.152 21 R HN 1.416 nan 8.270 nan 0.000 0.455 22 G N -0.576 108.173 108.800 -0.084 0.000 2.162 22 G HA2 -0.329 3.634 3.960 0.004 0.000 0.260 22 G HA3 -0.329 3.634 3.960 0.004 0.000 0.260 22 G C 0.258 175.127 174.900 -0.052 0.000 0.976 22 G CA 0.381 45.449 45.100 -0.055 0.000 0.655 22 G HN 0.436 nan 8.290 nan 0.000 0.533 23 I N 2.539 123.089 120.570 -0.032 0.000 2.312 23 I HA 0.395 4.567 4.170 0.004 0.000 0.290 23 I C 1.159 177.285 176.117 0.015 0.000 1.008 23 I CA -0.285 60.934 61.300 -0.135 0.000 1.226 23 I CB 1.440 39.162 38.000 -0.463 0.000 1.371 23 I HN 0.306 nan 8.210 nan 0.000 0.468 24 S N 5.423 121.126 115.700 0.006 0.000 2.584 24 S HA 0.086 4.559 4.470 0.004 0.000 0.270 24 S C 0.994 175.712 174.600 0.196 0.000 1.346 24 S CA -0.650 57.612 58.200 0.105 0.000 1.018 24 S CB 1.192 64.444 63.200 0.086 0.000 0.899 24 S HN 0.611 nan 8.310 nan 0.000 0.542 25 L N 2.328 123.702 121.223 0.251 0.000 2.012 25 L HA -0.015 4.328 4.340 0.004 0.000 0.210 25 L C 2.683 179.704 176.870 0.252 0.000 1.073 25 L CA 2.471 57.493 54.840 0.303 0.000 0.748 25 L CB -1.604 40.563 42.059 0.180 0.000 0.891 25 L HN 0.969 nan 8.230 nan 0.000 0.431 26 A N -0.747 122.185 122.820 0.187 0.000 1.978 26 A HA -0.246 4.077 4.320 0.004 0.000 0.220 26 A C 2.138 179.813 177.584 0.151 0.000 1.170 26 A CA 1.974 54.128 52.037 0.195 0.000 0.636 26 A CB -0.771 18.350 19.000 0.202 0.000 0.810 26 A HN 0.650 nan 8.150 nan 0.000 0.448 27 N N -1.228 117.539 118.700 0.112 0.000 2.171 27 N HA -0.151 4.591 4.740 0.004 0.000 0.184 27 N C 1.607 177.129 175.510 0.021 0.000 1.021 27 N CA 1.336 54.435 53.050 0.081 0.000 0.854 27 N CB -0.351 38.145 38.487 0.015 0.000 0.994 27 N HN 0.779 nan 8.380 nan 0.000 0.426 28 W N 1.168 122.478 121.300 0.017 0.000 2.363 28 W HA 0.011 4.673 4.660 0.003 0.000 0.296 28 W C 2.394 178.929 176.519 0.025 0.000 1.212 28 W CA 0.170 57.494 57.345 -0.035 0.000 1.260 28 W CB -0.126 29.305 29.460 -0.049 0.000 1.131 28 W HN 0.004 nan 8.180 nan 0.000 0.530 29 M N -0.811 118.935 119.600 0.243 0.000 2.117 29 M HA -0.194 4.289 4.480 0.004 0.000 0.262 29 M C 2.220 178.478 176.300 -0.070 0.000 1.065 29 M CA 1.235 56.624 55.300 0.148 0.000 1.114 29 M CB -1.947 30.750 32.600 0.162 0.000 1.361 29 M HN 0.195 nan 8.290 nan 0.000 0.408 30 c N 0.633 119.007 118.600 -0.376 0.000 2.429 30 c HA -0.162 4.410 4.570 0.004 0.000 0.277 30 c C 2.829 176.867 174.090 -0.088 0.000 1.262 30 c CA 0.898 56.825 56.329 -0.670 0.000 1.733 30 c CB -1.261 40.941 42.510 -0.513 0.000 2.010 30 c HN 0.530 nan 8.230 nan 0.000 0.483 31 L N 2.024 123.276 121.223 0.049 0.000 1.994 31 L HA 0.055 4.397 4.340 0.004 0.000 0.208 31 L C 2.674 179.573 176.870 0.048 0.000 1.071 31 L CA 2.688 57.571 54.840 0.071 0.000 0.745 31 L CB -0.999 41.017 42.059 -0.072 0.000 0.892 31 L HN 0.337 nan 8.230 nan 0.000 0.431 32 A N -0.373 122.515 122.820 0.114 0.000 1.908 32 A HA -0.277 4.046 4.320 0.004 0.000 0.218 32 A C 2.326 179.807 177.584 -0.172 0.000 1.181 32 A CA 2.069 54.132 52.037 0.044 0.000 0.627 32 A CB -0.692 18.386 19.000 0.130 0.000 0.818 32 A HN 0.517 nan 8.150 nan 0.000 0.445 33 K N -0.759 119.441 120.400 -0.332 0.000 2.009 33 K HA -0.192 4.130 4.320 0.004 0.000 0.210 33 K C 1.577 177.752 176.600 -0.708 0.000 1.049 33 K CA 2.110 57.876 56.287 -0.868 0.000 0.929 33 K CB -0.661 31.386 32.500 -0.755 0.000 0.714 33 K HN 0.624 nan 8.250 nan 0.000 0.440 34 W N 1.053 122.246 121.300 -0.178 0.000 2.518 34 W HA 0.057 4.718 4.660 0.002 0.000 0.273 34 W C 2.079 178.558 176.519 -0.067 0.000 1.247 34 W CA 0.287 57.571 57.345 -0.102 0.000 1.288 34 W CB 0.205 29.624 29.460 -0.069 0.000 1.107 34 W HN 0.124 nan 8.180 nan 0.000 0.586 35 E N -0.290 119.961 120.200 0.085 0.000 2.051 35 E HA -0.101 4.252 4.350 0.004 0.000 0.189 35 E C 2.010 178.625 176.600 0.025 0.000 0.979 35 E CA 1.840 58.288 56.400 0.081 0.000 0.803 35 E CB -0.475 29.262 29.700 0.062 0.000 0.761 35 E HN 0.323 nan 8.360 nan 0.000 0.451 36 S N -2.279 113.385 115.700 -0.059 0.000 2.679 36 S HA 0.326 4.799 4.470 0.004 0.000 0.258 36 S C 1.280 175.800 174.600 -0.134 0.000 1.068 36 S CA 0.443 58.604 58.200 -0.065 0.000 1.115 36 S CB 1.156 64.329 63.200 -0.045 0.000 1.078 36 S HN 0.247 nan 8.310 nan 0.000 0.603 37 G N 1.392 110.014 108.800 -0.296 0.000 2.212 37 G HA2 -0.259 3.704 3.960 0.004 0.000 0.255 37 G HA3 -0.259 3.704 3.960 0.004 0.000 0.255 37 G C 0.171 174.900 174.900 -0.285 0.000 1.062 37 G CA -0.094 44.745 45.100 -0.435 0.000 0.815 37 G HN 0.867 nan 8.290 nan 0.000 0.497 38 Y N -3.093 117.154 120.300 -0.088 0.000 3.825 38 Y HA -0.207 4.347 4.550 0.005 0.000 0.221 38 Y C 0.855 176.771 175.900 0.026 0.000 1.195 38 Y CA 0.499 58.564 58.100 -0.058 0.000 1.699 38 Y CB -2.207 36.252 38.460 -0.001 0.000 1.531 38 Y HN 0.705 nan 8.280 nan 0.000 0.640 39 N N 0.794 119.549 118.700 0.092 0.000 2.437 39 N HA 0.271 5.014 4.740 0.004 0.000 0.259 39 N C 1.004 176.552 175.510 0.062 0.000 0.983 39 N CA 0.332 53.431 53.050 0.082 0.000 0.937 39 N CB 1.147 39.655 38.487 0.035 0.000 1.122 39 N HN 0.241 nan 8.380 nan 0.000 0.499 40 T N 1.229 115.841 114.554 0.097 0.000 2.962 40 T HA -0.147 4.205 4.350 0.004 0.000 0.270 40 T C 1.322 176.063 174.700 0.069 0.000 1.088 40 T CA 0.986 63.131 62.100 0.075 0.000 1.127 40 T CB -0.084 68.853 68.868 0.116 0.000 0.883 40 T HN 0.669 nan 8.240 nan 0.000 0.493 41 R N 1.344 121.881 120.500 0.061 0.000 2.334 41 R HA 0.628 4.970 4.340 0.004 0.000 0.216 41 R C 0.816 177.157 176.300 0.069 0.000 0.905 41 R CA 0.107 56.248 56.100 0.068 0.000 1.064 41 R CB -0.339 29.991 30.300 0.049 0.000 1.046 41 R HN 0.288 nan 8.270 nan 0.000 0.508 42 A N 1.454 124.308 122.820 0.056 0.000 2.520 42 A HA 0.326 4.648 4.320 0.004 0.000 0.245 42 A C 0.105 177.716 177.584 0.045 0.000 1.072 42 A CA 0.520 52.583 52.037 0.043 0.000 0.761 42 A CB -0.033 18.986 19.000 0.031 0.000 1.004 42 A HN 0.544 nan 8.150 nan 0.000 0.499 43 T N 0.175 114.736 114.554 0.012 0.000 2.900 43 T HA 0.666 5.019 4.350 0.004 0.000 0.295 43 T C -0.834 173.838 174.700 -0.045 0.000 1.044 43 T CA -0.888 61.174 62.100 -0.065 0.000 0.995 43 T CB 1.528 70.348 68.868 -0.080 0.000 1.072 43 T HN 0.542 nan 8.240 nan 0.000 0.473 44 N N 0.711 119.364 118.700 -0.078 0.000 2.533 44 N HA 0.382 5.125 4.740 0.004 0.000 0.289 44 N C -2.037 173.479 175.510 0.011 0.000 1.103 44 N CA -0.600 52.447 53.050 -0.005 0.000 0.877 44 N CB 1.338 39.834 38.487 0.016 0.000 1.419 44 N HN 0.731 nan 8.380 nan 0.000 0.517 45 Y N 2.665 122.925 120.300 -0.066 0.000 2.335 45 Y HA 0.365 4.917 4.550 0.003 0.000 0.331 45 Y C -0.371 175.518 175.900 -0.018 0.000 1.094 45 Y CA -0.404 57.665 58.100 -0.051 0.000 1.253 45 Y CB 0.592 39.031 38.460 -0.034 0.000 1.203 45 Y HN 0.456 nan 8.280 nan 0.000 0.508 46 N N 6.144 124.464 118.700 -0.633 0.000 2.678 46 N HA 0.225 4.967 4.740 0.004 0.000 0.231 46 N C 0.516 175.550 175.510 -0.792 0.000 1.038 46 N CA 0.333 53.090 53.050 -0.488 0.000 0.932 46 N CB 1.590 39.918 38.487 -0.266 0.000 1.176 46 N HN 0.878 nan 8.380 nan 0.000 0.511 47 A N 2.148 124.620 122.820 -0.580 0.000 1.978 47 A HA -0.119 4.204 4.320 0.004 0.000 0.220 47 A C 2.122 179.596 177.584 -0.183 0.000 1.170 47 A CA 1.988 53.831 52.037 -0.322 0.000 0.636 47 A CB -0.699 18.304 19.000 0.005 0.000 0.810 47 A HN 0.604 nan 8.150 nan 0.000 0.448 48 G N 0.299 109.008 108.800 -0.152 0.000 2.442 48 G HA2 -0.233 3.729 3.960 0.004 0.000 0.219 48 G HA3 -0.233 3.729 3.960 0.004 0.000 0.219 48 G C 1.019 175.871 174.900 -0.081 0.000 1.141 48 G CA 1.525 46.574 45.100 -0.085 0.000 0.763 48 G HN 0.727 nan 8.290 nan 0.000 0.554 49 D N -2.048 118.278 120.400 -0.122 0.000 2.527 49 D HA 0.063 4.705 4.640 0.004 0.000 0.224 49 D C 0.992 177.236 176.300 -0.095 0.000 1.217 49 D CA -0.510 53.438 54.000 -0.087 0.000 0.819 49 D CB -0.276 40.485 40.800 -0.066 0.000 1.061 49 D HN 0.257 nan 8.370 nan 0.000 0.515 50 R N -0.060 120.347 120.500 -0.155 0.000 3.770 50 R HA -0.138 4.205 4.340 0.004 0.000 0.305 50 R C -0.197 176.101 176.300 -0.004 0.000 1.184 50 R CA 1.032 57.100 56.100 -0.053 0.000 0.823 50 R CB -2.840 27.509 30.300 0.082 0.000 1.285 50 R HN 0.514 nan 8.270 nan 0.000 0.499 51 S N -1.015 114.608 115.700 -0.127 0.000 2.681 51 S HA 0.742 5.215 4.470 0.004 0.000 0.299 51 S C 0.048 174.628 174.600 -0.033 0.000 1.113 51 S CA -0.560 57.625 58.200 -0.026 0.000 1.013 51 S CB 2.883 66.055 63.200 -0.047 0.000 1.076 51 S HN 0.102 nan 8.310 nan 0.000 0.534 52 T N 1.666 116.256 114.554 0.060 0.000 2.893 52 T HA 0.493 4.846 4.350 0.004 0.000 0.293 52 T C -1.693 172.924 174.700 -0.137 0.000 1.027 52 T CA -0.728 61.333 62.100 -0.064 0.000 0.988 52 T CB 1.376 70.138 68.868 -0.176 0.000 1.043 52 T HN 0.629 nan 8.240 nan 0.000 0.461 53 D N 1.772 122.072 120.400 -0.167 0.000 2.198 53 D HA 0.372 5.014 4.640 0.004 0.000 0.245 53 D C -0.880 175.319 176.300 -0.168 0.000 1.079 53 D CA -0.010 53.984 54.000 -0.009 0.000 0.854 53 D CB 1.070 41.923 40.800 0.089 0.000 1.148 53 D HN 0.432 nan 8.370 nan 0.000 0.456 54 Y N 0.426 120.835 120.300 0.180 0.000 2.364 54 Y HA 0.496 5.049 4.550 0.005 0.000 0.340 54 Y C 1.200 177.185 175.900 0.142 0.000 0.975 54 Y CA -0.340 57.848 58.100 0.148 0.000 1.089 54 Y CB 2.075 40.618 38.460 0.139 0.000 1.192 54 Y HN 0.646 nan 8.280 nan 0.000 0.454 55 G N 2.022 110.971 108.800 0.248 0.000 2.693 55 G HA2 -0.314 3.648 3.960 0.004 0.000 0.226 55 G HA3 -0.314 3.648 3.960 0.004 0.000 0.226 55 G C 0.675 175.602 174.900 0.044 0.000 1.354 55 G CA 0.009 45.193 45.100 0.140 0.000 0.873 55 G HN 0.846 nan 8.290 nan 0.000 0.562 56 I N -0.955 119.559 120.570 -0.094 0.000 2.335 56 I HA -0.036 4.137 4.170 0.004 0.000 0.251 56 I C 2.037 177.925 176.117 -0.381 0.000 1.129 56 I CA 1.991 63.112 61.300 -0.299 0.000 1.402 56 I CB -0.140 37.550 38.000 -0.516 0.000 1.069 56 I HN 0.378 nan 8.210 nan 0.000 0.424 57 F N 0.441 120.420 119.950 0.048 0.000 2.695 57 F HA 0.227 4.757 4.527 0.005 0.000 0.303 57 F C 0.725 176.631 175.800 0.176 0.000 1.091 57 F CA -0.458 57.545 58.000 0.005 0.000 1.300 57 F CB -0.239 38.771 39.000 0.017 0.000 1.071 57 F HN -0.017 nan 8.300 nan 0.000 0.578 58 Q N 1.096 121.089 119.800 0.321 0.000 2.453 58 Q HA -0.209 4.133 4.340 0.004 0.000 0.330 58 Q C -0.247 176.050 176.000 0.495 0.000 1.417 58 Q CA 0.571 56.579 55.803 0.341 0.000 0.902 58 Q CB -1.821 27.083 28.738 0.277 0.000 1.154 58 Q HN 0.459 nan 8.270 nan 0.000 0.395 59 I N 1.117 121.981 120.570 0.491 0.000 2.496 59 I HA 0.068 4.241 4.170 0.004 0.000 0.285 59 I C 1.316 177.712 176.117 0.465 0.000 1.080 59 I CA -0.029 61.548 61.300 0.462 0.000 1.404 59 I CB 0.564 38.794 38.000 0.384 0.000 1.403 59 I HN 0.172 nan 8.210 nan 0.000 0.539 60 N N 3.922 122.911 118.700 0.482 0.000 2.520 60 N HA -0.016 4.726 4.740 0.004 0.000 0.273 60 N C 1.054 176.792 175.510 0.380 0.000 1.155 60 N CA -0.033 53.263 53.050 0.411 0.000 0.967 60 N CB 1.185 39.888 38.487 0.359 0.000 1.092 60 N HN 0.719 nan 8.380 nan 0.000 0.457 61 S N 3.329 119.209 115.700 0.300 0.000 2.515 61 S HA -0.087 4.386 4.470 0.004 0.000 0.231 61 S C 1.698 176.289 174.600 -0.015 0.000 0.987 61 S CA 0.366 58.692 58.200 0.210 0.000 0.936 61 S CB 0.017 63.409 63.200 0.321 0.000 0.766 61 S HN 0.687 nan 8.310 nan 0.000 0.528 62 R N -0.213 120.182 120.500 -0.176 0.000 2.090 62 R HA 0.006 4.349 4.340 0.004 0.000 0.228 62 R C 1.050 176.889 176.300 -0.768 0.000 1.110 62 R CA 1.477 57.257 56.100 -0.532 0.000 0.973 62 R CB -0.094 29.717 30.300 -0.815 0.000 0.869 62 R HN 0.611 nan 8.270 nan 0.000 0.440 63 Y N -3.405 116.669 120.300 -0.376 0.000 2.526 63 Y HA 0.169 4.721 4.550 0.004 0.000 0.265 63 Y C 1.169 176.552 175.900 -0.863 0.000 1.092 63 Y CA -0.492 57.142 58.100 -0.778 0.000 1.277 63 Y CB -0.028 37.638 38.460 -1.323 0.000 1.228 63 Y HN 0.022 nan 8.280 nan 0.000 0.507 64 W N -0.089 121.279 121.300 0.113 0.000 2.640 64 W HA 0.282 4.945 4.660 0.004 0.000 0.271 64 W C 0.537 177.064 176.519 0.014 0.000 1.218 64 W CA 0.113 57.489 57.345 0.052 0.000 1.382 64 W CB 0.035 29.538 29.460 0.072 0.000 1.067 64 W HN -0.018 nan 8.180 nan 0.000 0.590 65 c N -0.316 118.401 118.600 0.195 0.000 2.971 65 c HA 0.673 5.246 4.570 0.004 0.000 0.310 65 c C -0.578 173.527 174.090 0.024 0.000 1.285 65 c CA -1.341 55.041 56.329 0.088 0.000 1.593 65 c CB 0.963 43.504 42.510 0.053 0.000 2.076 65 c HN 0.188 nan 8.230 nan 0.000 0.472 66 N N 0.953 119.649 118.700 -0.007 0.000 2.425 66 N HA 0.457 5.200 4.740 0.004 0.000 0.268 66 N C 0.063 175.548 175.510 -0.041 0.000 0.991 66 N CA -0.078 52.965 53.050 -0.013 0.000 0.931 66 N CB 1.020 39.508 38.487 0.003 0.000 1.130 66 N HN 0.861 nan 8.380 nan 0.000 0.493 67 D N 2.118 122.513 120.400 -0.009 0.000 2.469 67 D HA 0.197 4.840 4.640 0.004 0.000 0.213 67 D C 1.190 177.511 176.300 0.034 0.000 1.135 67 D CA 0.259 54.262 54.000 0.005 0.000 0.834 67 D CB -0.328 40.524 40.800 0.088 0.000 1.009 67 D HN 0.679 nan 8.370 nan 0.000 0.507 68 G N 2.090 110.904 108.800 0.023 0.000 2.302 68 G HA2 -0.445 3.517 3.960 0.004 0.000 0.263 68 G HA3 -0.445 3.517 3.960 0.004 0.000 0.263 68 G C 1.011 175.929 174.900 0.029 0.000 0.995 68 G CA 0.955 46.067 45.100 0.021 0.000 0.622 68 G HN 0.627 nan 8.290 nan 0.000 0.538 69 K N -0.079 120.351 120.400 0.050 0.000 2.373 69 K HA 0.370 4.693 4.320 0.004 0.000 0.202 69 K C 0.055 176.695 176.600 0.065 0.000 1.025 69 K CA 0.431 56.751 56.287 0.055 0.000 1.115 69 K CB 0.439 32.976 32.500 0.062 0.000 0.858 69 K HN 0.206 nan 8.250 nan 0.000 0.525 70 T N 4.013 118.600 114.554 0.055 0.000 2.744 70 T HA 0.288 4.641 4.350 0.004 0.000 0.291 70 T C -2.577 172.118 174.700 -0.008 0.000 0.957 70 T CA -1.517 60.603 62.100 0.034 0.000 1.002 70 T CB 1.372 70.254 68.868 0.024 0.000 0.919 70 T HN 0.047 nan 8.240 nan 0.000 0.468 71 P HA 0.238 nan 4.420 nan 0.000 0.268 71 P C 0.909 178.174 177.300 -0.057 0.000 1.204 71 P CA 0.241 63.325 63.100 -0.026 0.000 0.768 71 P CB 0.266 31.956 31.700 -0.016 0.000 0.842 72 G N 2.023 110.793 108.800 -0.051 0.000 2.421 72 G HA2 -0.058 3.904 3.960 0.004 0.000 0.300 72 G HA3 -0.058 3.904 3.960 0.004 0.000 0.300 72 G C 0.360 175.192 174.900 -0.112 0.000 0.974 72 G CA 0.183 45.243 45.100 -0.066 0.000 1.062 72 G HN 0.815 nan 8.290 nan 0.000 0.514 73 A N -1.175 121.576 122.820 -0.116 0.000 2.294 73 A HA 0.969 5.291 4.320 0.004 0.000 0.330 73 A C 0.550 178.055 177.584 -0.131 0.000 1.133 73 A CA 0.015 51.948 52.037 -0.174 0.000 0.836 73 A CB 1.764 20.672 19.000 -0.152 0.000 1.190 73 A HN 1.796 nan 8.150 nan 0.000 0.492 74 V N -1.066 118.747 119.914 -0.169 0.000 3.166 74 V HA 0.741 4.864 4.120 0.004 0.000 0.317 74 V C -0.300 175.732 176.094 -0.104 0.000 1.136 74 V CA -0.891 61.343 62.300 -0.110 0.000 1.035 74 V CB 1.965 33.723 31.823 -0.107 0.000 1.110 74 V HN 0.812 nan 8.190 nan 0.000 0.450 75 N N 0.147 118.815 118.700 -0.053 0.000 2.765 75 N HA 0.513 5.255 4.740 0.004 0.000 0.277 75 N C 0.554 175.996 175.510 -0.112 0.000 1.750 75 N CA 0.208 53.243 53.050 -0.024 0.000 0.827 75 N CB 0.956 39.472 38.487 0.048 0.000 1.200 75 N HN 0.979 nan 8.380 nan 0.000 0.494 76 A N 0.097 122.819 122.820 -0.164 0.000 1.972 76 A HA -0.092 4.231 4.320 0.004 0.000 0.219 76 A C 1.886 179.236 177.584 -0.391 0.000 1.169 76 A CA 1.125 53.010 52.037 -0.253 0.000 0.635 76 A CB -0.461 18.475 19.000 -0.107 0.000 0.810 76 A HN 0.639 nan 8.150 nan 0.000 0.446 77 c N -1.652 116.888 118.600 -0.101 0.000 2.562 77 c HA 0.205 4.778 4.570 0.004 0.000 0.266 77 c C 0.611 174.654 174.090 -0.078 0.000 1.382 77 c CA 0.183 56.482 56.329 -0.050 0.000 1.742 77 c CB -2.003 40.575 42.510 0.113 0.000 1.812 77 c HN 0.806 nan 8.230 nan 0.000 0.559 78 H N -0.891 118.233 119.070 0.090 0.000 2.677 78 H HA -0.142 4.417 4.556 0.004 0.000 0.321 78 H C -0.501 174.853 175.328 0.043 0.000 1.171 78 H CA 0.183 56.263 56.048 0.053 0.000 1.139 78 H CB -1.692 28.097 29.762 0.045 0.000 1.515 78 H HN 0.459 nan 8.280 nan 0.000 0.423 79 L N -0.188 121.099 121.223 0.107 0.000 2.424 79 L HA 0.431 4.774 4.340 0.004 0.000 0.258 79 L C 0.245 177.130 176.870 0.025 0.000 0.995 79 L CA -0.904 53.974 54.840 0.064 0.000 0.821 79 L CB 2.202 44.294 42.059 0.055 0.000 1.383 79 L HN 0.214 nan 8.230 nan 0.000 0.410 80 S N -0.337 115.362 115.700 -0.000 0.000 2.565 80 S HA 0.078 4.551 4.470 0.004 0.000 0.276 80 S C 1.076 175.615 174.600 -0.102 0.000 1.326 80 S CA -0.634 57.541 58.200 -0.042 0.000 1.045 80 S CB 0.931 64.111 63.200 -0.035 0.000 0.918 80 S HN 0.719 nan 8.310 nan 0.000 0.505 81 c N 3.442 121.910 118.600 -0.221 0.000 2.419 81 c HA -0.015 4.558 4.570 0.004 0.000 0.283 81 c C 3.009 176.868 174.090 -0.385 0.000 1.373 81 c CA 0.958 57.005 56.329 -0.471 0.000 1.781 81 c CB -1.852 39.984 42.510 -1.123 0.000 1.886 81 c HN 0.994 nan 8.230 nan 0.000 0.520 82 S N 1.041 116.614 115.700 -0.213 0.000 2.400 82 S HA -0.137 4.335 4.470 0.004 0.000 0.232 82 S C 2.031 176.609 174.600 -0.038 0.000 1.025 82 S CA 1.456 59.602 58.200 -0.089 0.000 0.993 82 S CB -0.241 62.933 63.200 -0.043 0.000 0.808 82 S HN 0.649 nan 8.310 nan 0.000 0.478 83 A N 0.975 123.774 122.820 -0.036 0.000 2.070 83 A HA 0.106 4.428 4.320 0.004 0.000 0.220 83 A C 1.815 179.412 177.584 0.023 0.000 1.159 83 A CA 1.057 53.094 52.037 0.000 0.000 0.656 83 A CB -0.539 18.466 19.000 0.008 0.000 0.800 83 A HN 0.612 nan 8.150 nan 0.000 0.453 84 L N -0.917 120.319 121.223 0.022 0.000 2.627 84 L HA 0.196 4.538 4.340 0.004 0.000 0.232 84 L C 0.857 177.791 176.870 0.105 0.000 1.150 84 L CA 0.021 54.909 54.840 0.080 0.000 0.917 84 L CB -0.085 42.052 42.059 0.131 0.000 1.104 84 L HN 0.311 nan 8.230 nan 0.000 0.445 85 L N -1.120 120.152 121.223 0.082 0.000 2.906 85 L HA 0.220 4.563 4.340 0.004 0.000 0.255 85 L C 0.616 177.525 176.870 0.064 0.000 1.166 85 L CA -0.143 54.754 54.840 0.096 0.000 0.977 85 L CB 0.288 42.416 42.059 0.115 0.000 1.313 85 L HN 0.280 nan 8.230 nan 0.000 0.549 86 Q N 0.160 119.990 119.800 0.051 0.000 2.382 86 Q HA 0.032 4.374 4.340 0.004 0.000 0.229 86 Q C 0.128 176.156 176.000 0.047 0.000 1.006 86 Q CA -0.390 55.436 55.803 0.039 0.000 0.916 86 Q CB 1.177 29.935 28.738 0.033 0.000 1.235 86 Q HN 0.012 nan 8.270 nan 0.000 0.512 87 D N 0.122 120.538 120.400 0.027 0.000 2.234 87 D HA -0.086 4.556 4.640 0.004 0.000 0.205 87 D C 0.131 176.471 176.300 0.067 0.000 0.962 87 D CA 0.814 54.825 54.000 0.017 0.000 0.855 87 D CB 0.036 40.809 40.800 -0.045 0.000 0.951 87 D HN 0.324 nan 8.370 nan 0.000 0.500 88 N N 1.334 120.066 118.700 0.054 0.000 2.411 88 N HA 0.010 4.753 4.740 0.004 0.000 0.259 88 N C 0.932 176.485 175.510 0.073 0.000 1.103 88 N CA -0.101 52.989 53.050 0.067 0.000 0.954 88 N CB 0.587 39.095 38.487 0.035 0.000 1.085 88 N HN 0.143 nan 8.380 nan 0.000 0.485 89 I N 1.301 121.926 120.570 0.092 0.000 3.735 89 I HA 0.167 4.340 4.170 0.004 0.000 0.310 89 I C 1.561 177.683 176.117 0.008 0.000 1.270 89 I CA -0.134 61.187 61.300 0.035 0.000 1.207 89 I CB -0.038 37.939 38.000 -0.039 0.000 1.013 89 I HN 0.322 nan 8.210 nan 0.000 0.452 90 A N 2.072 124.897 122.820 0.009 0.000 1.892 90 A HA -0.238 4.085 4.320 0.004 0.000 0.218 90 A C 1.957 179.535 177.584 -0.010 0.000 1.188 90 A CA 2.363 54.392 52.037 -0.012 0.000 0.631 90 A CB -0.642 18.354 19.000 -0.007 0.000 0.822 90 A HN 0.507 nan 8.150 nan 0.000 0.447 91 D N -0.197 120.210 120.400 0.011 0.000 2.117 91 D HA -0.008 4.635 4.640 0.004 0.000 0.198 91 D C 2.245 178.567 176.300 0.037 0.000 0.982 91 D CA 1.427 55.439 54.000 0.020 0.000 0.828 91 D CB -0.466 40.352 40.800 0.029 0.000 0.967 91 D HN 0.437 nan 8.370 nan 0.000 0.464 92 A N 0.715 123.573 122.820 0.064 0.000 1.933 92 A HA -0.123 4.199 4.320 0.004 0.000 0.218 92 A C 2.522 180.200 177.584 0.157 0.000 1.175 92 A CA 1.039 53.160 52.037 0.139 0.000 0.628 92 A CB -0.642 18.438 19.000 0.134 0.000 0.814 92 A HN 0.139 nan 8.150 nan 0.000 0.444 93 V N -0.319 119.633 119.914 0.063 0.000 2.358 93 V HA -0.200 3.922 4.120 0.004 0.000 0.246 93 V C 3.052 179.021 176.094 -0.208 0.000 1.047 93 V CA 1.785 64.028 62.300 -0.095 0.000 1.035 93 V CB -1.083 30.647 31.823 -0.155 0.000 0.658 93 V HN 0.609 nan 8.190 nan 0.000 0.452 94 A N -1.208 121.536 122.820 -0.126 0.000 1.908 94 A HA -0.302 4.021 4.320 0.004 0.000 0.218 94 A C 2.407 179.931 177.584 -0.099 0.000 1.181 94 A CA 2.207 54.170 52.037 -0.123 0.000 0.627 94 A CB -1.165 17.802 19.000 -0.054 0.000 0.818 94 A HN 0.605 nan 8.150 nan 0.000 0.445 95 c N -0.954 117.619 118.600 -0.045 0.000 2.466 95 c HA 0.194 4.766 4.570 0.004 0.000 0.278 95 c C 3.183 177.205 174.090 -0.113 0.000 1.288 95 c CA 0.986 57.300 56.329 -0.024 0.000 1.722 95 c CB -1.293 41.251 42.510 0.057 0.000 2.017 95 c HN 0.678 nan 8.230 nan 0.000 0.488 96 A N 0.351 123.096 122.820 -0.125 0.000 1.940 96 A HA -0.192 4.131 4.320 0.004 0.000 0.219 96 A C 2.216 179.713 177.584 -0.145 0.000 1.176 96 A CA 1.836 53.773 52.037 -0.167 0.000 0.631 96 A CB -0.583 18.061 19.000 -0.593 0.000 0.814 96 A HN 0.758 nan 8.150 nan 0.000 0.446 97 K N -0.957 119.274 120.400 -0.281 0.000 2.057 97 K HA -0.188 4.135 4.320 0.004 0.000 0.207 97 K C 2.344 178.963 176.600 0.031 0.000 1.049 97 K CA 1.576 57.713 56.287 -0.251 0.000 0.931 97 K CB -0.158 31.972 32.500 -0.617 0.000 0.714 97 K HN 0.363 nan 8.250 nan 0.000 0.440 98 R N 1.401 121.872 120.500 -0.049 0.000 2.081 98 R HA -0.107 4.235 4.340 0.004 0.000 0.235 98 R C 1.912 178.132 176.300 -0.132 0.000 1.131 98 R CA 1.387 57.483 56.100 -0.006 0.000 0.960 98 R CB -0.815 29.500 30.300 0.026 0.000 0.856 98 R HN -0.037 nan 8.270 nan 0.000 0.436 99 V N 0.723 120.359 119.914 -0.464 0.000 2.287 99 V HA -0.245 3.878 4.120 0.004 0.000 0.248 99 V C 2.223 178.084 176.094 -0.388 0.000 1.053 99 V CA 1.939 63.668 62.300 -0.951 0.000 1.027 99 V CB -0.647 30.452 31.823 -1.206 0.000 0.646 99 V HN 0.484 nan 8.190 nan 0.000 0.447 100 V N -1.663 118.189 119.914 -0.104 0.000 3.510 100 V HA 0.041 4.163 4.120 0.004 0.000 0.270 100 V C 2.115 178.222 176.094 0.022 0.000 1.201 100 V CA 1.330 63.630 62.300 -0.000 0.000 1.166 100 V CB -0.989 30.922 31.823 0.146 0.000 0.825 100 V HN 0.402 nan 8.190 nan 0.000 0.484 101 R N 0.148 120.677 120.500 0.049 0.000 2.276 101 R HA 0.072 4.415 4.340 0.004 0.000 0.203 101 R C 0.254 176.571 176.300 0.028 0.000 1.017 101 R CA 0.359 56.489 56.100 0.052 0.000 1.010 101 R CB 0.030 30.387 30.300 0.095 0.000 0.900 101 R HN 0.560 nan 8.270 nan 0.000 0.469 102 D N -0.309 120.107 120.400 0.027 0.000 2.354 102 D HA 0.061 4.703 4.640 0.004 0.000 0.247 102 D C -1.318 174.969 176.300 -0.020 0.000 1.138 102 D CA -1.884 52.133 54.000 0.029 0.000 0.958 102 D CB 0.909 41.759 40.800 0.083 0.000 1.144 102 D HN -0.109 nan 8.370 nan 0.000 0.458 103 P HA -0.227 nan 4.420 nan 0.000 0.216 103 P C 0.943 178.208 177.300 -0.058 0.000 1.154 103 P CA 1.451 64.527 63.100 -0.040 0.000 0.865 103 P CB 0.334 32.014 31.700 -0.033 0.000 0.789 104 Q N -0.784 118.976 119.800 -0.067 0.000 2.226 104 Q HA 0.015 4.357 4.340 0.004 0.000 0.204 104 Q C 1.531 177.454 176.000 -0.129 0.000 0.975 104 Q CA 0.898 56.650 55.803 -0.086 0.000 0.866 104 Q CB -0.491 28.194 28.738 -0.089 0.000 0.915 104 Q HN 0.310 nan 8.270 nan 0.000 0.440 105 G N 1.122 109.842 108.800 -0.134 0.000 2.583 105 G HA2 -0.387 3.575 3.960 0.004 0.000 0.292 105 G HA3 -0.387 3.575 3.960 0.004 0.000 0.292 105 G C 0.523 175.284 174.900 -0.232 0.000 1.203 105 G CA 0.216 45.212 45.100 -0.174 0.000 0.987 105 G HN 0.368 nan 8.290 nan 0.000 0.554 106 I N 1.754 122.088 120.570 -0.395 0.000 2.614 106 I HA 0.044 4.217 4.170 0.004 0.000 0.258 106 I C 2.640 178.500 176.117 -0.428 0.000 1.189 106 I CA 1.821 62.786 61.300 -0.559 0.000 1.462 106 I CB -0.239 37.021 38.000 -1.233 0.000 1.092 106 I HN 0.484 nan 8.210 nan 0.000 0.442 107 R N 0.313 120.606 120.500 -0.344 0.000 2.285 107 R HA -0.017 4.326 4.340 0.004 0.000 0.213 107 R C 2.227 178.546 176.300 0.030 0.000 1.068 107 R CA 0.819 56.892 56.100 -0.045 0.000 1.004 107 R CB -0.454 29.842 30.300 -0.007 0.000 0.873 107 R HN 0.449 nan 8.270 nan 0.000 0.467 108 A N 0.584 123.354 122.820 -0.083 0.000 2.076 108 A HA -0.138 4.184 4.320 0.004 0.000 0.220 108 A C 0.320 177.823 177.584 -0.134 0.000 1.160 108 A CA 0.707 52.627 52.037 -0.194 0.000 0.653 108 A CB -0.176 18.548 19.000 -0.461 0.000 0.801 108 A HN 0.296 nan 8.150 nan 0.000 0.455 109 W N -0.120 121.194 121.300 0.024 0.000 2.314 109 W HA 0.392 5.054 4.660 0.004 0.000 0.310 109 W C 0.622 177.228 176.519 0.145 0.000 1.075 109 W CA -0.861 56.541 57.345 0.096 0.000 1.253 109 W CB 1.223 30.750 29.460 0.112 0.000 1.238 109 W HN -0.039 nan 8.180 nan 0.000 0.440 110 V N 3.701 123.797 119.914 0.304 0.000 2.392 110 V HA -0.338 3.785 4.120 0.004 0.000 0.249 110 V C 2.327 178.536 176.094 0.192 0.000 1.059 110 V CA 2.557 64.982 62.300 0.209 0.000 1.051 110 V CB -1.062 30.841 31.823 0.132 0.000 0.658 110 V HN 0.725 nan 8.190 nan 0.000 0.455 111 A N -0.807 122.147 122.820 0.222 0.000 1.940 111 A HA -0.303 4.020 4.320 0.004 0.000 0.219 111 A C 1.938 179.575 177.584 0.088 0.000 1.176 111 A CA 2.062 54.178 52.037 0.132 0.000 0.631 111 A CB -0.905 18.206 19.000 0.186 0.000 0.814 111 A HN 0.762 nan 8.150 nan 0.000 0.446 112 W N 0.670 121.995 121.300 0.043 0.000 2.355 112 W HA -0.204 4.459 4.660 0.005 0.000 0.309 112 W C 2.297 178.790 176.519 -0.042 0.000 1.206 112 W CA 2.078 59.414 57.345 -0.014 0.000 1.284 112 W CB -0.161 29.302 29.460 0.005 0.000 1.145 112 W HN 0.268 nan 8.180 nan 0.000 0.502 113 R N 0.160 120.724 120.500 0.107 0.000 2.081 113 R HA -0.182 4.161 4.340 0.004 0.000 0.235 113 R C 1.973 178.134 176.300 -0.231 0.000 1.131 113 R CA 1.950 57.998 56.100 -0.087 0.000 0.960 113 R CB -0.800 29.566 30.300 0.110 0.000 0.856 113 R HN 0.188 nan 8.270 nan 0.000 0.436 114 N N 0.208 118.805 118.700 -0.172 0.000 2.106 114 N HA -0.106 4.637 4.740 0.004 0.000 0.188 114 N C 1.302 176.603 175.510 -0.349 0.000 1.029 114 N CA 1.229 54.148 53.050 -0.218 0.000 0.848 114 N CB 0.010 38.392 38.487 -0.175 0.000 1.007 114 N HN 0.224 nan 8.380 nan 0.000 0.423 115 R N -0.978 119.243 120.500 -0.465 0.000 2.404 115 R HA 0.358 4.700 4.340 0.004 0.000 0.237 115 R C 0.941 176.945 176.300 -0.494 0.000 0.907 115 R CA 0.130 55.847 56.100 -0.639 0.000 1.063 115 R CB -0.267 29.244 30.300 -1.315 0.000 1.134 115 R HN 0.252 nan 8.270 nan 0.000 0.529 116 c N 0.076 118.324 118.600 -0.586 0.000 2.878 116 c HA 0.192 4.764 4.570 0.004 0.000 0.490 116 c C 1.180 174.799 174.090 -0.786 0.000 1.339 116 c CA -0.383 55.574 56.329 -0.620 0.000 2.353 116 c CB 0.145 42.191 42.510 -0.774 0.000 3.174 116 c HN 0.416 nan 8.230 nan 0.000 0.569 117 Q N 2.109 121.176 119.800 -1.222 0.000 2.286 117 Q HA 0.009 4.352 4.340 0.004 0.000 0.290 117 Q C 0.039 175.788 176.000 -0.418 0.000 1.049 117 Q CA 0.992 56.195 55.803 -0.999 0.000 0.923 117 Q CB -0.088 28.090 28.738 -0.933 0.000 1.183 117 Q HN 0.680 nan 8.270 nan 0.000 0.383 118 N N 1.503 120.063 118.700 -0.233 0.000 2.753 118 N HA -0.241 4.501 4.740 0.004 0.000 0.251 118 N C -0.998 174.450 175.510 -0.102 0.000 1.097 118 N CA 0.751 53.730 53.050 -0.117 0.000 0.786 118 N CB -0.506 37.923 38.487 -0.098 0.000 1.137 118 N HN 0.560 nan 8.380 nan 0.000 0.566 119 R N 0.308 120.739 120.500 -0.115 0.000 2.828 119 R HA 0.298 4.640 4.340 0.004 0.000 0.264 119 R C -0.637 175.661 176.300 -0.004 0.000 1.022 119 R CA -0.865 55.198 56.100 -0.062 0.000 1.021 119 R CB 0.763 31.020 30.300 -0.072 0.000 1.163 119 R HN -0.026 nan 8.270 nan 0.000 0.494 120 D N 1.810 122.220 120.400 0.017 0.000 2.374 120 D HA 0.038 4.681 4.640 0.004 0.000 0.240 120 D C 0.732 177.083 176.300 0.085 0.000 1.229 120 D CA -0.191 53.832 54.000 0.038 0.000 0.895 120 D CB 1.042 41.852 40.800 0.016 0.000 1.046 120 D HN 0.375 nan 8.370 nan 0.000 0.498 121 V N 1.921 121.920 119.914 0.143 0.000 3.596 121 V HA 0.199 4.322 4.120 0.004 0.000 0.289 121 V C 1.943 178.199 176.094 0.269 0.000 1.336 121 V CA -0.047 62.437 62.300 0.307 0.000 1.137 121 V CB -0.514 31.505 31.823 0.327 0.000 0.966 121 V HN 0.289 nan 8.190 nan 0.000 0.428 122 R N 1.847 122.422 120.500 0.125 0.000 2.117 122 R HA -0.223 4.119 4.340 0.004 0.000 0.243 122 R C 2.458 178.787 176.300 0.049 0.000 1.143 122 R CA 2.260 58.413 56.100 0.088 0.000 0.968 122 R CB -0.439 29.890 30.300 0.049 0.000 0.863 122 R HN 0.883 nan 8.270 nan 0.000 0.444 123 Q N -0.425 119.345 119.800 -0.050 0.000 2.197 123 Q HA -0.230 4.112 4.340 0.004 0.000 0.207 123 Q C 1.177 177.089 176.000 -0.147 0.000 0.984 123 Q CA 1.733 57.446 55.803 -0.150 0.000 0.869 123 Q CB -0.522 28.045 28.738 -0.285 0.000 0.906 123 Q HN 0.438 nan 8.270 nan 0.000 0.426 124 Y N 1.154 121.503 120.300 0.082 0.000 2.352 124 Y HA -0.085 4.467 4.550 0.003 0.000 0.292 124 Y C 2.254 178.193 175.900 0.065 0.000 1.136 124 Y CA 1.197 59.355 58.100 0.097 0.000 1.227 124 Y CB 0.190 38.731 38.460 0.135 0.000 0.991 124 Y HN 0.247 nan 8.280 nan 0.000 0.545 125 V N -3.754 116.267 119.914 0.179 0.000 3.528 125 V HA 0.208 4.330 4.120 0.004 0.000 0.294 125 V C 0.343 176.475 176.094 0.062 0.000 1.404 125 V CA -0.365 62.001 62.300 0.110 0.000 1.065 125 V CB -0.134 31.758 31.823 0.115 0.000 0.904 125 V HN -0.047 nan 8.190 nan 0.000 0.435 126 Q N 2.015 121.842 119.800 0.045 0.000 2.274 126 Q HA 0.375 4.718 4.340 0.004 0.000 0.280 126 Q C 1.419 177.429 176.000 0.016 0.000 1.047 126 Q CA 1.365 57.182 55.803 0.024 0.000 0.907 126 Q CB 0.551 29.294 28.738 0.008 0.000 1.171 126 Q HN 0.997 nan 8.270 nan 0.000 0.381 127 G N 1.890 110.699 108.800 0.015 0.000 2.179 127 G HA2 -0.320 3.643 3.960 0.004 0.000 0.260 127 G HA3 -0.320 3.643 3.960 0.004 0.000 0.260 127 G C 0.747 175.653 174.900 0.010 0.000 0.977 127 G CA 0.229 45.335 45.100 0.010 0.000 0.641 127 G HN 0.665 nan 8.290 nan 0.000 0.533 128 c N 0.447 119.055 118.600 0.014 0.000 2.594 128 c HA 0.543 5.115 4.570 0.004 0.000 0.265 128 c C 2.325 176.421 174.090 0.010 0.000 1.351 128 c CA 0.595 56.930 56.329 0.010 0.000 1.744 128 c CB -0.858 41.658 42.510 0.010 0.000 1.890 128 c HN 2.095 nan 8.230 nan 0.000 0.551 129 G N 1.318 110.126 108.800 0.014 0.000 2.198 129 G HA2 -0.149 3.814 3.960 0.004 0.000 0.257 129 G HA3 -0.149 3.814 3.960 0.004 0.000 0.257 129 G C 0.002 174.911 174.900 0.015 0.000 1.042 129 G CA 0.578 45.685 45.100 0.013 0.000 0.791 129 G HN 0.918 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.839 31.823 0.026 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556