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 3d5d_1_Q DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDFGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.279 176.300 -0.036 0.000 0.893 6 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 6 R CB 0.000 30.204 30.300 -0.160 0.000 0.687 7 M N 1.265 120.845 119.600 -0.033 0.000 2.638 7 M HA 0.173 4.653 4.480 -0.000 0.000 0.140 7 M C -1.787 174.524 176.300 0.018 0.000 0.876 7 M CA 0.021 55.323 55.300 0.003 0.000 0.677 7 M CB 0.311 32.917 32.600 0.010 0.000 2.797 7 M HN 0.754 nan 8.290 nan 0.000 0.339 8 K N 2.827 123.252 120.400 0.041 0.000 2.836 8 K HA 0.438 4.758 4.320 -0.000 0.000 0.269 8 K C -1.190 175.556 176.600 0.242 0.000 2.221 8 K CA -0.060 56.283 56.287 0.094 0.000 1.199 8 K CB 0.904 33.395 32.500 -0.015 0.000 2.572 8 K HN 0.606 nan 8.250 nan 0.000 0.395 9 Y N -0.124 120.191 120.300 0.025 0.000 2.609 9 Y HA 0.529 5.079 4.550 -0.000 0.000 0.336 9 Y C 0.621 176.546 175.900 0.042 0.000 1.129 9 Y CA -1.633 56.485 58.100 0.029 0.000 1.040 9 Y CB 0.892 39.363 38.460 0.018 0.000 1.310 9 Y HN 0.014 nan 8.280 nan 0.000 0.460 10 R N 1.694 122.311 120.500 0.195 0.000 2.383 10 R HA -0.191 4.149 4.340 -0.000 0.000 0.213 10 R C -0.322 176.002 176.300 0.040 0.000 1.056 10 R CA 1.909 58.072 56.100 0.106 0.000 0.805 10 R CB -1.226 29.136 30.300 0.103 0.000 0.844 10 R HN 0.845 nan 8.270 nan 0.000 0.417 11 K N 0.545 120.959 120.400 0.022 0.000 2.245 11 K HA 0.447 4.767 4.320 -0.000 0.000 0.234 11 K C 0.039 176.598 176.600 -0.070 0.000 1.021 11 K CA -0.605 55.665 56.287 -0.029 0.000 0.898 11 K CB 1.339 33.827 32.500 -0.019 0.000 1.163 11 K HN 0.125 nan 8.250 nan 0.000 0.459 12 Q N 0.239 119.989 119.800 -0.082 0.000 2.534 12 Q HA 0.158 4.498 4.340 -0.000 0.000 0.290 12 Q C -1.287 174.669 176.000 -0.074 0.000 0.991 12 Q CA -0.855 54.895 55.803 -0.088 0.000 0.783 12 Q CB 2.492 31.162 28.738 -0.114 0.000 1.470 12 Q HN 0.393 nan 8.270 nan 0.000 0.406 13 Q N 0.263 120.037 119.800 -0.044 0.000 2.697 13 Q HA 0.069 4.409 4.340 -0.000 0.000 0.196 13 Q C 0.601 176.598 176.000 -0.004 0.000 1.121 13 Q CA 0.785 56.581 55.803 -0.012 0.000 1.151 13 Q CB 0.588 29.335 28.738 0.015 0.000 1.250 13 Q HN 0.412 nan 8.270 nan 0.000 0.658 14 R N -0.404 120.137 120.500 0.068 0.000 2.048 14 R HA 0.323 4.663 4.340 -0.000 0.000 0.221 14 R C -0.255 176.222 176.300 0.295 0.000 1.174 14 R CA 0.971 57.194 56.100 0.204 0.000 0.971 14 R CB -0.524 29.908 30.300 0.220 0.000 0.863 14 R HN 0.860 nan 8.270 nan 0.000 0.439 15 G N 1.581 110.494 108.800 0.187 0.000 3.276 15 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.679 15 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.679 15 G C -0.539 174.473 174.900 0.186 0.000 0.911 15 G CA 0.194 45.392 45.100 0.164 0.000 0.797 15 G HN 0.360 nan 8.290 nan 0.000 0.503 16 R N 1.088 121.644 120.500 0.094 0.000 2.822 16 R HA 0.495 4.835 4.340 -0.000 0.000 0.277 16 R C 0.614 176.940 176.300 0.043 0.000 1.102 16 R CA -0.375 55.748 56.100 0.038 0.000 1.207 16 R CB 0.124 30.430 30.300 0.010 0.000 1.139 16 R HN 0.537 nan 8.270 nan 0.000 0.557 17 L N 3.314 124.528 121.223 -0.016 0.000 2.435 17 L HA 0.331 4.671 4.340 -0.000 0.000 0.253 17 L C 0.388 177.251 176.870 -0.012 0.000 1.087 17 L CA -0.539 54.296 54.840 -0.009 0.000 0.950 17 L CB 0.967 42.984 42.059 -0.070 0.000 1.304 17 L HN 0.623 nan 8.230 nan 0.000 0.453 18 K N 1.055 121.459 120.400 0.006 0.000 2.797 18 K HA 0.188 4.508 4.320 -0.000 0.000 0.307 18 K C 1.013 177.612 176.600 -0.001 0.000 1.072 18 K CA 0.103 56.390 56.287 0.001 0.000 0.981 18 K CB 0.136 32.642 32.500 0.009 0.000 1.078 18 K HN 0.542 nan 8.250 nan 0.000 0.459 19 G N -0.330 108.470 108.800 0.000 0.000 2.568 19 G HA2 0.108 4.068 3.960 -0.000 0.000 0.231 19 G HA3 0.108 4.068 3.960 -0.000 0.000 0.231 19 G C 0.166 175.066 174.900 -0.000 0.000 1.261 19 G CA 0.231 45.330 45.100 -0.002 0.000 0.855 19 G HN 0.570 nan 8.290 nan 0.000 0.576 20 A N 1.854 124.672 122.820 -0.004 0.000 2.604 20 A HA 0.347 4.667 4.320 -0.000 0.000 0.248 20 A C 1.817 179.400 177.584 -0.002 0.000 1.466 20 A CA 0.801 52.835 52.037 -0.004 0.000 1.222 20 A CB -1.147 17.847 19.000 -0.009 0.000 0.945 20 A HN 1.012 nan 8.150 nan 0.000 0.600 21 T N -1.110 113.446 114.554 0.003 0.000 5.569 21 T HA -0.112 4.238 4.350 -0.000 0.000 0.221 21 T C 1.566 176.268 174.700 0.003 0.000 0.898 21 T CA 1.044 63.147 62.100 0.005 0.000 1.651 21 T CB -0.197 68.677 68.868 0.009 0.000 1.047 21 T HN 0.270 nan 8.240 nan 0.000 0.263 22 K N 1.734 122.137 120.400 0.006 0.000 2.362 22 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 22 K C 1.549 178.143 176.600 -0.011 0.000 1.045 22 K CA 0.907 57.195 56.287 0.001 0.000 0.936 22 K CB -1.138 31.367 32.500 0.008 0.000 0.747 22 K HN 0.719 nan 8.250 nan 0.000 0.467 23 G N 1.006 109.803 108.800 -0.004 0.000 2.852 23 G HA2 0.341 4.301 3.960 -0.000 0.000 0.280 23 G HA3 0.341 4.301 3.960 -0.000 0.000 0.280 23 G C -0.070 174.815 174.900 -0.025 0.000 0.731 23 G CA 0.378 45.472 45.100 -0.010 0.000 2.037 23 G HN 0.281 nan 8.290 nan 0.000 0.560 24 G N 1.000 109.771 108.800 -0.048 0.000 2.226 24 G HA2 0.378 4.338 3.960 -0.000 0.000 0.257 24 G HA3 0.378 4.338 3.960 -0.000 0.000 0.257 24 G C -0.949 173.890 174.900 -0.101 0.000 1.732 24 G CA -0.592 44.472 45.100 -0.060 0.000 0.914 24 G HN 0.248 nan 8.290 nan 0.000 0.742 25 D N -0.380 119.919 120.400 -0.168 0.000 3.576 25 D HA 0.537 5.177 4.640 -0.000 0.000 0.159 25 D C -0.351 175.817 176.300 -0.220 0.000 1.244 25 D CA 0.604 54.368 54.000 -0.393 0.000 1.449 25 D CB 0.610 40.963 40.800 -0.745 0.000 1.315 25 D HN 0.739 nan 8.370 nan 0.000 0.294 26 Y N -1.751 118.534 120.300 -0.026 0.000 2.702 26 Y HA 0.464 5.014 4.550 -0.000 0.000 0.336 26 Y C -0.965 174.909 175.900 -0.042 0.000 1.203 26 Y CA -1.407 56.673 58.100 -0.033 0.000 1.072 26 Y CB 0.645 39.081 38.460 -0.039 0.000 1.327 26 Y HN -0.117 nan 8.280 nan 0.000 0.456 27 V N 2.267 122.286 119.914 0.176 0.000 2.364 27 V HA 0.393 4.513 4.120 -0.000 0.000 0.252 27 V C 0.885 176.997 176.094 0.029 0.000 1.075 27 V CA 0.748 63.098 62.300 0.084 0.000 1.033 27 V CB -0.370 31.490 31.823 0.061 0.000 1.116 27 V HN 1.065 nan 8.190 nan 0.000 0.488 28 A N 4.789 127.550 122.820 -0.099 0.000 1.943 28 A HA 0.381 4.701 4.320 -0.000 0.000 0.213 28 A C 0.637 177.740 177.584 -0.802 0.000 1.181 28 A CA 0.790 52.542 52.037 -0.475 0.000 0.653 28 A CB 0.071 18.608 19.000 -0.772 0.000 0.833 28 A HN 0.583 nan 8.150 nan 0.000 0.451 29 F N -2.488 117.342 119.950 -0.200 0.000 2.661 29 F HA 0.638 5.165 4.527 -0.000 0.000 0.347 29 F C 1.182 176.841 175.800 -0.236 0.000 1.086 29 F CA -0.581 57.183 58.000 -0.393 0.000 1.016 29 F CB 0.117 38.489 39.000 -1.046 0.000 1.368 29 F HN 0.484 nan 8.300 nan 0.000 0.505 30 G N 0.859 109.705 108.800 0.078 0.000 2.601 30 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.261 30 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.261 30 G C -0.218 174.737 174.900 0.091 0.000 1.289 30 G CA 0.548 45.794 45.100 0.244 0.000 0.920 30 G HN 0.638 nan 8.290 nan 0.000 0.571 31 D N -1.257 119.180 120.400 0.062 0.000 2.932 31 D HA 0.265 4.905 4.640 -0.000 0.000 0.294 31 D C 0.920 177.024 176.300 -0.328 0.000 1.119 31 D CA 0.690 54.576 54.000 -0.189 0.000 0.980 31 D CB 0.200 40.821 40.800 -0.298 0.000 1.361 31 D HN 0.224 nan 8.370 nan 0.000 0.466 32 F N 0.578 120.585 119.950 0.096 0.000 2.457 32 F HA 0.646 5.173 4.527 -0.000 0.000 0.330 32 F C 1.051 176.923 175.800 0.120 0.000 1.069 32 F CA -0.607 57.447 58.000 0.090 0.000 1.009 32 F CB 1.954 40.997 39.000 0.071 0.000 1.276 32 F HN -0.172 nan 8.300 nan 0.000 0.492 33 G N 0.368 109.357 108.800 0.315 0.000 2.690 33 G HA2 0.609 4.569 3.960 -0.000 0.000 0.291 33 G HA3 0.609 4.569 3.960 -0.000 0.000 0.291 33 G C -2.608 172.409 174.900 0.196 0.000 1.403 33 G CA -0.689 44.549 45.100 0.230 0.000 0.864 33 G HN 0.490 nan 8.290 nan 0.000 0.480 34 L N 1.244 122.577 121.223 0.182 0.000 2.349 34 L HA 0.760 5.100 4.340 -0.000 0.000 0.278 34 L C -0.499 176.423 176.870 0.086 0.000 0.996 34 L CA -0.956 53.978 54.840 0.156 0.000 0.825 34 L CB 1.588 43.803 42.059 0.259 0.000 1.243 34 L HN 0.518 nan 8.230 nan 0.000 0.412 35 V N 4.949 124.897 119.914 0.057 0.000 2.667 35 V HA 0.929 5.049 4.120 -0.000 0.000 0.308 35 V C -0.019 176.082 176.094 0.011 0.000 1.048 35 V CA -0.164 62.149 62.300 0.021 0.000 0.928 35 V CB 1.892 33.724 31.823 0.016 0.000 1.004 35 V HN 0.990 nan 8.190 nan 0.000 0.444 36 A N 5.205 128.022 122.820 -0.005 0.000 2.316 36 A HA 0.685 5.005 4.320 -0.000 0.000 0.284 36 A C 0.367 177.946 177.584 -0.008 0.000 1.115 36 A CA -0.440 51.594 52.037 -0.006 0.000 0.812 36 A CB 0.920 19.912 19.000 -0.013 0.000 1.064 36 A HN 0.989 nan 8.150 nan 0.000 0.489 37 L N -0.017 121.201 121.223 -0.009 0.000 2.609 37 L HA 0.243 4.583 4.340 -0.000 0.000 0.230 37 L C 0.615 177.476 176.870 -0.015 0.000 1.064 37 L CA 0.477 55.310 54.840 -0.011 0.000 0.873 37 L CB 0.013 42.066 42.059 -0.011 0.000 1.139 37 L HN 0.716 nan 8.230 nan 0.000 0.490 38 E N 0.969 121.160 120.200 -0.016 0.000 2.263 38 E HA 0.364 4.714 4.350 -0.000 0.000 0.264 38 E C -2.518 174.067 176.600 -0.025 0.000 0.923 38 E CA -2.085 54.301 56.400 -0.022 0.000 0.802 38 E CB 1.999 31.684 29.700 -0.025 0.000 1.228 38 E HN -0.152 nan 8.360 nan 0.000 0.417 39 P HA 0.459 nan 4.420 nan 0.000 0.298 39 P C -1.473 175.784 177.300 -0.072 0.000 1.314 39 P CA -0.252 62.823 63.100 -0.041 0.000 0.854 39 P CB 1.557 33.229 31.700 -0.047 0.000 1.019 40 A N 2.597 125.383 122.820 -0.056 0.000 2.515 40 A HA 0.541 4.861 4.320 -0.000 0.000 0.292 40 A C -1.808 175.805 177.584 0.049 0.000 1.065 40 A CA -0.727 51.248 52.037 -0.102 0.000 0.641 40 A CB 0.504 19.464 19.000 -0.068 0.000 1.306 40 A HN 0.313 nan 8.150 nan 0.000 0.441 41 W N 0.541 121.849 121.300 0.013 0.000 2.322 41 W HA 0.557 5.217 4.660 -0.000 0.000 0.307 41 W C -0.638 175.872 176.519 -0.015 0.000 1.220 41 W CA -0.838 56.514 57.345 0.012 0.000 1.210 41 W CB 0.707 30.194 29.460 0.045 0.000 1.223 41 W HN 0.347 nan 8.180 nan 0.000 0.511 42 I N 3.113 123.800 120.570 0.195 0.000 2.331 42 I HA 0.111 4.281 4.170 -0.000 0.000 0.292 42 I C 1.069 177.211 176.117 0.041 0.000 0.998 42 I CA -0.496 60.856 61.300 0.088 0.000 1.267 42 I CB 0.919 38.948 38.000 0.047 0.000 1.386 42 I HN 0.267 nan 8.210 nan 0.000 0.476 43 T N 2.902 117.461 114.554 0.008 0.000 2.913 43 T HA 0.533 4.883 4.350 -0.000 0.000 0.287 43 T C 1.279 175.959 174.700 -0.032 0.000 1.008 43 T CA -0.181 61.892 62.100 -0.044 0.000 1.067 43 T CB 1.361 70.174 68.868 -0.091 0.000 0.996 43 T HN 0.609 nan 8.240 nan 0.000 0.513 44 A N 2.204 124.998 122.820 -0.044 0.000 1.883 44 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 44 A C 2.493 180.062 177.584 -0.024 0.000 1.186 44 A CA 1.731 53.741 52.037 -0.045 0.000 0.624 44 A CB -0.921 18.061 19.000 -0.030 0.000 0.822 44 A HN 0.952 nan 8.150 nan 0.000 0.444 45 Q N -0.115 119.670 119.800 -0.026 0.000 2.234 45 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 45 Q C 1.809 177.808 176.000 -0.002 0.000 0.980 45 Q CA 1.865 57.657 55.803 -0.018 0.000 0.869 45 Q CB -0.643 28.078 28.738 -0.028 0.000 0.912 45 Q HN 0.842 nan 8.270 nan 0.000 0.436 46 Q N 0.187 119.992 119.800 0.009 0.000 2.083 46 Q HA -0.046 4.294 4.340 -0.000 0.000 0.198 46 Q C 2.187 178.243 176.000 0.093 0.000 0.969 46 Q CA 0.929 56.758 55.803 0.043 0.000 0.838 46 Q CB -0.074 28.693 28.738 0.048 0.000 0.900 46 Q HN 0.286 nan 8.270 nan 0.000 0.436 47 I N 0.968 121.598 120.570 0.100 0.000 2.069 47 I HA -0.319 3.851 4.170 -0.000 0.000 0.237 47 I C 2.423 178.610 176.117 0.116 0.000 1.053 47 I CA 1.676 63.085 61.300 0.182 0.000 1.311 47 I CB -0.374 37.681 38.000 0.093 0.000 1.030 47 I HN 0.168 nan 8.210 nan 0.000 0.398 48 E N 0.996 121.221 120.200 0.042 0.000 2.070 48 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 48 E C 2.150 178.737 176.600 -0.023 0.000 1.004 48 E CA 1.862 58.265 56.400 0.005 0.000 0.805 48 E CB -0.477 29.220 29.700 -0.006 0.000 0.744 48 E HN 0.417 nan 8.360 nan 0.000 0.451 49 A N 0.853 123.665 122.820 -0.013 0.000 1.903 49 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 49 A C 2.502 180.045 177.584 -0.068 0.000 1.191 49 A CA 2.859 54.879 52.037 -0.029 0.000 0.638 49 A CB -1.285 17.710 19.000 -0.008 0.000 0.823 49 A HN 0.458 nan 8.150 nan 0.000 0.451 50 A N -0.652 122.116 122.820 -0.087 0.000 1.929 50 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 50 A C 2.201 179.574 177.584 -0.353 0.000 1.176 50 A CA 1.603 53.494 52.037 -0.243 0.000 0.628 50 A CB -0.481 18.307 19.000 -0.352 0.000 0.816 50 A HN 0.631 nan 8.150 nan 0.000 0.444 51 R N -0.267 120.083 120.500 -0.251 0.000 2.096 51 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 51 R C 2.052 178.250 176.300 -0.169 0.000 1.134 51 R CA 2.161 58.145 56.100 -0.193 0.000 0.917 51 R CB -0.937 29.327 30.300 -0.060 0.000 0.832 51 R HN 0.265 nan 8.270 nan 0.000 0.430 52 V N 1.169 121.012 119.914 -0.120 0.000 2.282 52 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 52 V C 2.401 178.407 176.094 -0.146 0.000 1.057 52 V CA 2.436 64.668 62.300 -0.114 0.000 1.032 52 V CB -0.834 30.943 31.823 -0.077 0.000 0.645 52 V HN 0.627 nan 8.190 nan 0.000 0.447 53 A N -0.851 121.884 122.820 -0.140 0.000 1.892 53 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 53 A C 2.194 179.662 177.584 -0.193 0.000 1.188 53 A CA 2.766 54.723 52.037 -0.134 0.000 0.631 53 A CB -0.694 18.241 19.000 -0.109 0.000 0.822 53 A HN 0.632 nan 8.150 nan 0.000 0.447 54 M N -0.218 119.227 119.600 -0.259 0.000 2.126 54 M HA -0.151 4.329 4.480 -0.000 0.000 0.259 54 M C 2.234 178.132 176.300 -0.669 0.000 1.073 54 M CA 2.434 57.523 55.300 -0.352 0.000 1.103 54 M CB -0.532 31.907 32.600 -0.267 0.000 1.284 54 M HN 0.519 nan 8.290 nan 0.000 0.420 55 V N -0.998 118.619 119.914 -0.495 0.000 2.469 55 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 55 V C 2.208 178.023 176.094 -0.465 0.000 1.064 55 V CA 2.411 64.407 62.300 -0.508 0.000 1.066 55 V CB -0.907 30.794 31.823 -0.203 0.000 0.667 55 V HN 0.588 nan 8.190 nan 0.000 0.461 56 R N -1.033 119.278 120.500 -0.316 0.000 2.090 56 R HA -0.113 4.227 4.340 -0.000 0.000 0.228 56 R C 2.518 178.690 176.300 -0.213 0.000 1.110 56 R CA 1.352 57.328 56.100 -0.206 0.000 0.973 56 R CB -0.604 29.615 30.300 -0.135 0.000 0.869 56 R HN 0.858 nan 8.270 nan 0.000 0.440 57 H N 0.695 119.544 119.070 -0.368 0.000 2.280 57 H HA -0.195 4.361 4.556 -0.000 0.000 0.294 57 H C -0.043 175.184 175.328 -0.169 0.000 1.064 57 H CA 1.915 57.810 56.048 -0.255 0.000 1.208 57 H CB -0.401 29.220 29.762 -0.236 0.000 1.365 57 H HN 0.130 nan 8.280 nan 0.000 0.511 58 F N 2.948 122.959 119.950 0.102 0.000 2.567 58 F HA 0.320 4.847 4.527 -0.000 0.000 0.352 58 F C 0.508 176.304 175.800 -0.006 0.000 1.229 58 F CA -1.095 56.916 58.000 0.019 0.000 1.228 58 F CB -0.543 38.544 39.000 0.145 0.000 1.568 58 F HN 0.051 nan 8.300 nan 0.000 0.634 59 R N 1.239 121.753 120.500 0.023 0.000 2.619 59 R HA 0.061 4.401 4.340 -0.000 0.000 0.268 59 R C 0.065 176.418 176.300 0.089 0.000 0.990 59 R CA -0.415 55.693 56.100 0.014 0.000 1.092 59 R CB -0.055 30.234 30.300 -0.018 0.000 0.935 59 R HN 0.713 nan 8.270 nan 0.000 0.415 60 R N -0.011 120.530 120.500 0.068 0.000 3.264 60 R HA -0.157 4.183 4.340 -0.000 0.000 0.251 60 R C 0.333 176.724 176.300 0.151 0.000 0.971 60 R CA 0.985 57.134 56.100 0.081 0.000 0.658 60 R CB -2.125 28.206 30.300 0.052 0.000 1.095 60 R HN 0.961 nan 8.270 nan 0.000 0.443 61 G N -0.611 108.347 108.800 0.264 0.000 2.572 61 G HA2 0.471 4.431 3.960 -0.000 0.000 0.261 61 G HA3 0.471 4.431 3.960 -0.000 0.000 0.261 61 G C 1.089 176.105 174.900 0.194 0.000 1.197 61 G CA -0.344 45.022 45.100 0.443 0.000 0.870 61 G HN 0.293 nan 8.290 nan 0.000 0.548 62 G N -0.298 108.553 108.800 0.084 0.000 2.781 62 G HA2 0.289 4.249 3.960 -0.000 0.000 0.157 62 G HA3 0.289 4.249 3.960 -0.000 0.000 0.157 62 G C 0.038 174.945 174.900 0.012 0.000 1.823 62 G CA 0.492 45.606 45.100 0.023 0.000 0.932 62 G HN 0.662 nan 8.290 nan 0.000 0.398 63 K N -0.053 120.318 120.400 -0.048 0.000 2.413 63 K HA 0.518 4.838 4.320 -0.000 0.000 0.257 63 K C -0.885 175.552 176.600 -0.271 0.000 0.946 63 K CA -0.404 55.755 56.287 -0.212 0.000 0.823 63 K CB 0.970 33.265 32.500 -0.342 0.000 1.109 63 K HN 0.248 nan 8.250 nan 0.000 0.427 64 I N 5.594 126.028 120.570 -0.227 0.000 2.328 64 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 64 I C -0.601 175.423 176.117 -0.155 0.000 1.012 64 I CA -0.822 60.433 61.300 -0.076 0.000 1.195 64 I CB 0.535 38.570 38.000 0.058 0.000 1.350 64 I HN 0.424 nan 8.210 nan 0.000 0.464 65 F N 6.855 126.891 119.950 0.144 0.000 2.411 65 F HA 0.376 4.903 4.527 -0.000 0.000 0.355 65 F C 0.755 176.664 175.800 0.182 0.000 1.117 65 F CA -0.765 57.292 58.000 0.095 0.000 1.139 65 F CB 0.881 39.908 39.000 0.045 0.000 1.120 65 F HN 0.322 nan 8.300 nan 0.000 0.493 66 I N 2.023 122.779 120.570 0.309 0.000 2.442 66 I HA 0.455 4.625 4.170 -0.000 0.000 0.279 66 I C 0.833 177.029 176.117 0.132 0.000 1.081 66 I CA -0.600 60.857 61.300 0.262 0.000 1.197 66 I CB 0.906 39.085 38.000 0.299 0.000 1.394 66 I HN 0.641 nan 8.210 nan 0.000 0.488 67 R N 3.811 124.357 120.500 0.076 0.000 2.083 67 R HA -0.030 4.310 4.340 -0.000 0.000 0.237 67 R C 1.293 177.616 176.300 0.039 0.000 1.137 67 R CA 1.545 57.678 56.100 0.056 0.000 0.951 67 R CB -0.315 30.016 30.300 0.052 0.000 0.851 67 R HN 0.754 nan 8.270 nan 0.000 0.434 68 I N -2.210 118.342 120.570 -0.031 0.000 3.246 68 I HA 0.142 4.312 4.170 -0.000 0.000 0.280 68 I C -0.363 175.838 176.117 0.141 0.000 1.239 68 I CA 0.133 61.435 61.300 0.003 0.000 1.336 68 I CB 0.301 38.243 38.000 -0.097 0.000 1.383 68 I HN -0.124 nan 8.210 nan 0.000 0.617 69 F N 3.644 123.566 119.950 -0.045 0.000 2.767 69 F HA 0.449 4.976 4.527 -0.000 0.000 0.341 69 F C -2.650 173.129 175.800 -0.035 0.000 1.192 69 F CA -1.379 56.601 58.000 -0.034 0.000 1.127 69 F CB 1.376 40.356 39.000 -0.034 0.000 1.388 69 F HN 0.418 nan 8.300 nan 0.000 0.574 70 P HA 0.270 nan 4.420 nan 0.000 0.271 70 P C -0.834 176.363 177.300 -0.171 0.000 1.216 70 P CA 0.226 63.197 63.100 -0.215 0.000 0.776 70 P CB 1.368 32.923 31.700 -0.242 0.000 0.881 71 D N -0.515 119.858 120.400 -0.045 0.000 2.601 71 D HA 0.005 4.645 4.640 -0.000 0.000 0.350 71 D C -0.106 176.207 176.300 0.022 0.000 1.386 71 D CA -0.120 53.851 54.000 -0.048 0.000 0.929 71 D CB -0.589 40.235 40.800 0.040 0.000 1.456 71 D HN 0.253 nan 8.370 nan 0.000 0.430 72 K N 1.810 122.231 120.400 0.035 0.000 2.266 72 K HA 0.393 4.713 4.320 -0.000 0.000 0.274 72 K C -2.592 174.022 176.600 0.024 0.000 1.090 72 K CA -1.942 54.319 56.287 -0.044 0.000 0.925 72 K CB 1.081 33.429 32.500 -0.255 0.000 1.225 72 K HN -0.231 nan 8.250 nan 0.000 0.458 73 P HA -0.156 nan 4.420 nan 0.000 0.254 73 P C -1.255 175.892 177.300 -0.255 0.000 1.186 73 P CA 0.205 63.215 63.100 -0.150 0.000 0.868 73 P CB -0.155 31.509 31.700 -0.061 0.000 0.856 74 Y N 5.073 125.119 120.300 -0.423 0.000 2.587 74 Y HA 0.092 4.642 4.550 -0.000 0.000 0.344 74 Y C 0.831 176.592 175.900 -0.232 0.000 1.061 74 Y CA 0.107 58.014 58.100 -0.322 0.000 1.370 74 Y CB -0.123 38.187 38.460 -0.250 0.000 1.163 74 Y HN 0.292 nan 8.280 nan 0.000 0.527 75 T N 2.914 117.113 114.554 -0.592 0.000 2.899 75 T HA 0.616 4.966 4.350 -0.000 0.000 0.284 75 T C -0.675 173.733 174.700 -0.486 0.000 1.004 75 T CA -0.817 61.035 62.100 -0.413 0.000 1.043 75 T CB 1.856 70.560 68.868 -0.274 0.000 1.013 75 T HN 0.619 nan 8.240 nan 0.000 0.518 76 K N 0.057 120.314 120.400 -0.239 0.000 2.653 76 K HA 0.329 4.649 4.320 -0.000 0.000 0.274 76 K C -1.920 174.638 176.600 -0.070 0.000 0.974 76 K CA -0.461 55.739 56.287 -0.144 0.000 0.868 76 K CB 1.431 33.892 32.500 -0.065 0.000 1.408 76 K HN 0.700 nan 8.250 nan 0.000 0.397 77 K N 2.890 123.265 120.400 -0.042 0.000 2.203 77 K HA 0.502 4.822 4.320 -0.000 0.000 0.251 77 K C -2.216 174.379 176.600 -0.008 0.000 0.944 77 K CA -2.065 54.207 56.287 -0.024 0.000 0.829 77 K CB 1.567 34.053 32.500 -0.022 0.000 1.125 77 K HN 0.345 nan 8.250 nan 0.000 0.430 78 P HA 0.233 nan 4.420 nan 0.000 0.212 78 P C -1.009 176.292 177.300 0.002 0.000 1.816 78 P CA -0.291 62.810 63.100 0.000 0.000 0.944 78 P CB -0.017 31.683 31.700 -0.001 0.000 1.896 79 L N -1.677 119.548 121.223 0.003 0.000 3.938 79 L HA -0.237 4.103 4.340 -0.000 0.000 0.405 79 L C 0.754 177.625 176.870 0.001 0.000 1.202 79 L CA 1.181 56.023 54.840 0.004 0.000 0.920 79 L CB -2.196 39.866 42.059 0.005 0.000 2.054 79 L HN 0.171 nan 8.230 nan 0.000 0.815 80 E N -1.591 118.609 120.200 -0.001 0.000 4.236 80 E HA 0.795 5.145 4.350 -0.000 0.000 0.249 80 E C 0.796 177.395 176.600 -0.002 0.000 0.928 80 E CA 0.294 56.693 56.400 -0.001 0.000 1.368 80 E CB 0.462 30.160 29.700 -0.002 0.000 1.964 80 E HN -0.096 nan 8.360 nan 0.000 0.435 81 V N -0.239 119.673 119.914 -0.003 0.000 6.580 81 V HA 0.447 4.567 4.120 -0.000 0.000 0.148 81 V C -0.388 175.703 176.094 -0.005 0.000 1.377 81 V CA -0.639 61.659 62.300 -0.003 0.000 1.053 81 V CB 0.252 32.074 31.823 -0.002 0.000 2.181 81 V HN 0.202 nan 8.190 nan 0.000 0.312 82 R N 1.926 122.423 120.500 -0.004 0.000 2.782 82 R HA 0.395 4.735 4.340 -0.000 0.000 0.293 82 R C -0.629 175.668 176.300 -0.005 0.000 1.333 82 R CA -0.057 56.040 56.100 -0.005 0.000 1.479 82 R CB 0.313 30.610 30.300 -0.004 0.000 1.306 82 R HN 0.808 nan 8.270 nan 0.000 0.654 83 M N -1.119 118.478 119.600 -0.005 0.000 2.852 83 M HA 0.525 5.005 4.480 -0.000 0.000 0.321 83 M C 0.469 176.766 176.300 -0.005 0.000 1.337 83 M CA -0.096 55.201 55.300 -0.004 0.000 1.406 83 M CB 0.979 33.577 32.600 -0.003 0.000 1.152 83 M HN 0.369 nan 8.290 nan 0.000 0.508 84 G N 2.200 110.998 108.800 -0.005 0.000 2.584 84 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.229 84 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.229 84 G C -0.990 173.905 174.900 -0.009 0.000 1.320 84 G CA -0.256 44.841 45.100 -0.005 0.000 0.891 84 G HN 0.925 nan 8.290 nan 0.000 0.573 85 K N 0.727 121.121 120.400 -0.010 0.000 2.098 85 K HA 0.627 4.947 4.320 -0.000 0.000 0.261 85 K C 1.078 177.663 176.600 -0.025 0.000 0.987 85 K CA 0.548 56.825 56.287 -0.017 0.000 0.916 85 K CB 0.731 33.223 32.500 -0.014 0.000 1.039 85 K HN 1.424 nan 8.250 nan 0.000 0.455 86 G N 2.208 110.985 108.800 -0.039 0.000 2.554 86 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.238 86 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.238 86 G C 0.326 175.195 174.900 -0.051 0.000 1.259 86 G CA -0.126 44.944 45.100 -0.050 0.000 0.843 86 G HN 0.758 nan 8.290 nan 0.000 0.582 87 K N 1.108 121.480 120.400 -0.046 0.000 2.103 87 K HA 0.161 4.481 4.320 -0.000 0.000 0.204 87 K C 1.603 178.164 176.600 -0.065 0.000 1.052 87 K CA 1.502 57.764 56.287 -0.041 0.000 0.945 87 K CB -0.666 31.817 32.500 -0.028 0.000 0.722 87 K HN 1.451 nan 8.250 nan 0.000 0.443 88 G N 0.204 108.952 108.800 -0.088 0.000 2.641 88 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.254 88 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.254 88 G C 0.079 174.917 174.900 -0.105 0.000 1.315 88 G CA 0.357 45.381 45.100 -0.127 0.000 0.907 88 G HN 0.609 nan 8.290 nan 0.000 0.572 89 N N -3.502 115.102 118.700 -0.159 0.000 2.961 89 N HA -0.312 4.428 4.740 -0.000 0.000 0.223 89 N C 1.451 176.904 175.510 -0.094 0.000 0.866 89 N CA 1.291 54.218 53.050 -0.206 0.000 1.030 89 N CB -1.297 37.102 38.487 -0.147 0.000 1.037 89 N HN 0.912 nan 8.380 nan 0.000 0.608 90 V N 1.130 121.038 119.914 -0.011 0.000 2.219 90 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 90 V C 2.197 178.300 176.094 0.016 0.000 1.053 90 V CA 2.293 64.608 62.300 0.024 0.000 1.009 90 V CB -0.323 31.540 31.823 0.066 0.000 0.636 90 V HN 0.338 nan 8.190 nan 0.000 0.445 91 E N -0.591 119.639 120.200 0.050 0.000 2.371 91 E HA 0.180 4.530 4.350 -0.000 0.000 0.194 91 E C 1.417 177.950 176.600 -0.110 0.000 1.012 91 E CA 0.958 57.306 56.400 -0.088 0.000 0.860 91 E CB 0.303 29.793 29.700 -0.350 0.000 0.811 91 E HN 0.662 nan 8.360 nan 0.000 0.502 92 G N 0.124 108.847 108.800 -0.130 0.000 3.035 92 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 92 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 92 G C -0.574 173.998 174.900 -0.547 0.000 1.524 92 G CA -0.114 44.828 45.100 -0.263 0.000 1.038 92 G HN 0.163 nan 8.290 nan 0.000 0.561 93 Y N -0.533 119.729 120.300 -0.063 0.000 2.669 93 Y HA 0.757 5.307 4.550 -0.000 0.000 0.335 93 Y C 0.594 176.413 175.900 -0.135 0.000 1.116 93 Y CA -0.396 57.648 58.100 -0.094 0.000 1.081 93 Y CB 1.917 40.308 38.460 -0.114 0.000 1.297 93 Y HN 1.159 nan 8.280 nan 0.000 0.484 94 V N -1.999 117.919 119.914 0.007 0.000 3.181 94 V HA 1.039 5.159 4.120 -0.000 0.000 0.307 94 V C -1.328 174.730 176.094 -0.061 0.000 1.310 94 V CA -1.380 60.890 62.300 -0.051 0.000 1.067 94 V CB 1.419 33.202 31.823 -0.067 0.000 1.081 94 V HN 1.118 nan 8.190 nan 0.000 0.453 95 A N 0.010 122.830 122.820 0.000 0.000 2.386 95 A HA 0.802 5.122 4.320 -0.000 0.000 0.311 95 A C -0.558 177.101 177.584 0.125 0.000 1.068 95 A CA -0.706 51.349 52.037 0.030 0.000 0.743 95 A CB 1.843 20.851 19.000 0.014 0.000 1.258 95 A HN 1.578 nan 8.150 nan 0.000 0.429 96 V N 2.795 122.784 119.914 0.126 0.000 2.382 96 V HA 0.077 4.197 4.120 -0.000 0.000 0.250 96 V C -0.065 176.102 176.094 0.121 0.000 1.069 96 V CA 0.268 62.682 62.300 0.190 0.000 1.130 96 V CB -0.302 31.606 31.823 0.141 0.000 1.165 96 V HN 0.490 nan 8.190 nan 0.000 0.483 97 V N 7.045 127.036 119.914 0.128 0.000 2.294 97 V HA 0.349 4.469 4.120 -0.000 0.000 0.272 97 V C 0.304 176.418 176.094 0.033 0.000 1.027 97 V CA -0.745 61.588 62.300 0.055 0.000 0.823 97 V CB 0.806 32.653 31.823 0.040 0.000 1.030 97 V HN 0.911 nan 8.190 nan 0.000 0.457 98 K N 4.692 125.102 120.400 0.017 0.000 2.208 98 K HA 0.706 5.026 4.320 -0.000 0.000 0.247 98 K C -3.036 173.558 176.600 -0.009 0.000 0.953 98 K CA -2.413 53.875 56.287 0.002 0.000 0.837 98 K CB 1.363 33.867 32.500 0.006 0.000 1.131 98 K HN 0.162 nan 8.250 nan 0.000 0.431 99 P HA -0.148 nan 4.420 nan 0.000 0.261 99 P C 0.670 177.960 177.300 -0.017 0.000 1.165 99 P CA 1.656 64.747 63.100 -0.015 0.000 0.759 99 P CB 0.311 32.002 31.700 -0.015 0.000 0.772 100 G N 1.482 110.270 108.800 -0.019 0.000 2.259 100 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 100 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 100 G C 0.485 175.364 174.900 -0.035 0.000 1.001 100 G CA -0.156 44.931 45.100 -0.023 0.000 0.627 100 G HN 0.693 nan 8.290 nan 0.000 0.501 101 R N 0.447 120.924 120.500 -0.039 0.000 2.861 101 R HA 0.457 4.797 4.340 -0.000 0.000 0.268 101 R C 0.318 176.582 176.300 -0.060 0.000 1.027 101 R CA 0.732 56.797 56.100 -0.057 0.000 1.163 101 R CB 0.489 30.759 30.300 -0.052 0.000 1.060 101 R HN 0.418 nan 8.270 nan 0.000 0.483 102 V N 5.324 125.190 119.914 -0.080 0.000 2.266 102 V HA 0.126 4.246 4.120 -0.000 0.000 0.266 102 V C 0.632 176.659 176.094 -0.112 0.000 1.036 102 V CA -0.415 61.849 62.300 -0.060 0.000 0.828 102 V CB 0.766 32.562 31.823 -0.044 0.000 1.081 102 V HN 0.826 nan 8.190 nan 0.000 0.449 103 M N 2.604 122.077 119.600 -0.211 0.000 2.086 103 M HA 0.115 4.595 4.480 -0.000 0.000 0.261 103 M C 0.199 176.046 176.300 -0.756 0.000 1.067 103 M CA 2.427 57.377 55.300 -0.582 0.000 1.116 103 M CB -0.082 32.030 32.600 -0.813 0.000 1.348 103 M HN 0.506 nan 8.290 nan 0.000 0.407 104 F N -0.928 119.084 119.950 0.102 0.000 2.640 104 F HA 0.525 5.052 4.527 -0.000 0.000 0.324 104 F C -0.718 175.189 175.800 0.178 0.000 1.077 104 F CA -1.279 56.805 58.000 0.139 0.000 0.965 104 F CB 1.627 40.696 39.000 0.115 0.000 1.351 104 F HN -0.018 nan 8.300 nan 0.000 0.487 105 E N -0.299 120.174 120.200 0.454 0.000 2.597 105 E HA 0.523 4.873 4.350 -0.000 0.000 0.310 105 E C -1.925 174.945 176.600 0.450 0.000 0.970 105 E CA -0.995 55.645 56.400 0.399 0.000 0.819 105 E CB 1.460 31.364 29.700 0.339 0.000 1.267 105 E HN 0.495 nan 8.360 nan 0.000 0.411 106 V N -0.063 120.073 119.914 0.371 0.000 3.096 106 V HA 1.026 5.146 4.120 -0.000 0.000 0.319 106 V C 0.042 176.321 176.094 0.308 0.000 1.082 106 V CA 0.028 62.509 62.300 0.301 0.000 1.022 106 V CB 1.181 33.118 31.823 0.191 0.000 1.103 106 V HN 1.120 nan 8.190 nan 0.000 0.455 107 A N -0.211 122.734 122.820 0.210 0.000 2.564 107 A HA 0.775 5.095 4.320 -0.000 0.000 0.291 107 A C 0.680 178.318 177.584 0.090 0.000 1.102 107 A CA -0.088 52.064 52.037 0.191 0.000 0.660 107 A CB 0.494 19.681 19.000 0.312 0.000 1.283 107 A HN 2.642 nan 8.150 nan 0.000 0.430 108 G N -1.534 107.315 108.800 0.081 0.000 2.200 108 G HA2 0.053 4.013 3.960 -0.000 0.000 0.267 108 G HA3 0.053 4.013 3.960 -0.000 0.000 0.267 108 G C 0.690 175.592 174.900 0.002 0.000 0.993 108 G CA 1.478 46.604 45.100 0.043 0.000 0.701 108 G HN 2.316 nan 8.290 nan 0.000 0.524 109 V N -3.536 116.370 119.914 -0.014 0.000 3.182 109 V HA 0.970 5.090 4.120 -0.000 0.000 0.311 109 V C 0.668 176.752 176.094 -0.017 0.000 1.221 109 V CA 0.006 62.254 62.300 -0.087 0.000 1.060 109 V CB 1.359 33.000 31.823 -0.303 0.000 1.164 109 V HN 1.098 nan 8.190 nan 0.000 0.466 110 T N -1.875 112.647 114.554 -0.053 0.000 2.882 110 T HA 0.395 4.745 4.350 -0.000 0.000 0.287 110 T C 0.754 175.452 174.700 -0.003 0.000 1.014 110 T CA 0.274 62.376 62.100 0.003 0.000 1.049 110 T CB 1.101 69.964 68.868 -0.009 0.000 1.001 110 T HN 0.817 nan 8.240 nan 0.000 0.525 111 E N 0.946 121.174 120.200 0.047 0.000 2.077 111 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 111 E C 2.193 178.645 176.600 -0.248 0.000 0.989 111 E CA 1.316 57.652 56.400 -0.106 0.000 0.800 111 E CB 0.012 29.769 29.700 0.094 0.000 0.746 111 E HN 0.842 nan 8.360 nan 0.000 0.452 112 E N 1.751 121.890 120.200 -0.101 0.000 2.058 112 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 112 E C 1.990 178.554 176.600 -0.059 0.000 0.997 112 E CA 1.145 57.502 56.400 -0.070 0.000 0.801 112 E CB -0.555 29.141 29.700 -0.007 0.000 0.746 112 E HN 0.381 nan 8.360 nan 0.000 0.450 113 Q N 0.831 120.607 119.800 -0.039 0.000 2.096 113 Q HA -0.126 4.213 4.340 -0.000 0.000 0.204 113 Q C 2.324 178.266 176.000 -0.097 0.000 0.982 113 Q CA 1.989 57.802 55.803 0.017 0.000 0.850 113 Q CB -0.296 28.363 28.738 -0.130 0.000 0.901 113 Q HN 0.434 nan 8.270 nan 0.000 0.422 114 A N 0.988 123.666 122.820 -0.237 0.000 1.845 114 A HA -0.239 4.081 4.320 -0.000 0.000 0.215 114 A C 2.074 179.500 177.584 -0.264 0.000 1.195 114 A CA 1.647 53.521 52.037 -0.270 0.000 0.616 114 A CB -0.743 17.952 19.000 -0.508 0.000 0.832 114 A HN 0.446 nan 8.150 nan 0.000 0.443 115 M N -0.955 118.429 119.600 -0.359 0.000 2.082 115 M HA -0.255 4.225 4.480 -0.000 0.000 0.258 115 M C 2.029 178.239 176.300 -0.150 0.000 1.069 115 M CA 2.628 57.779 55.300 -0.249 0.000 1.102 115 M CB -0.147 32.322 32.600 -0.219 0.000 1.336 115 M HN 0.494 nan 8.290 nan 0.000 0.404 116 E N 0.164 120.272 120.200 -0.152 0.000 2.072 116 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 116 E C 1.740 178.182 176.600 -0.264 0.000 0.982 116 E CA 1.786 58.088 56.400 -0.164 0.000 0.803 116 E CB -0.337 29.284 29.700 -0.131 0.000 0.755 116 E HN 0.564 nan 8.360 nan 0.000 0.453 117 A N 0.923 123.535 122.820 -0.347 0.000 1.841 117 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 117 A C 2.339 179.853 177.584 -0.117 0.000 1.199 117 A CA 1.784 53.661 52.037 -0.266 0.000 0.621 117 A CB -1.133 17.915 19.000 0.079 0.000 0.835 117 A HN 0.338 nan 8.150 nan 0.000 0.445 118 L N -0.921 120.269 121.223 -0.056 0.000 2.137 118 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 118 L C 2.804 179.652 176.870 -0.036 0.000 1.085 118 L CA 1.939 56.767 54.840 -0.021 0.000 0.760 118 L CB -0.622 41.449 42.059 0.019 0.000 0.893 118 L HN 0.494 nan 8.230 nan 0.000 0.434 119 R N 0.487 120.958 120.500 -0.049 0.000 2.070 119 R HA -0.172 4.168 4.340 -0.000 0.000 0.233 119 R C 2.367 178.691 176.300 0.041 0.000 1.137 119 R CA 1.494 57.577 56.100 -0.028 0.000 0.945 119 R CB -0.041 30.264 30.300 0.009 0.000 0.845 119 R HN 0.195 nan 8.270 nan 0.000 0.430 120 I N 1.132 121.751 120.570 0.082 0.000 2.142 120 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 120 I C 2.553 178.732 176.117 0.103 0.000 1.078 120 I CA 1.587 62.993 61.300 0.177 0.000 1.343 120 I CB -1.578 36.436 38.000 0.023 0.000 1.046 120 I HN 0.283 nan 8.210 nan 0.000 0.405 121 A N 0.900 123.702 122.820 -0.032 0.000 2.076 121 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 121 A C 2.464 180.031 177.584 -0.029 0.000 1.160 121 A CA 1.714 53.695 52.037 -0.094 0.000 0.653 121 A CB -1.247 17.599 19.000 -0.258 0.000 0.801 121 A HN 0.475 nan 8.150 nan 0.000 0.455 122 G N -1.302 107.471 108.800 -0.046 0.000 2.408 122 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 122 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 122 G C 1.416 176.239 174.900 -0.129 0.000 1.150 122 G CA 0.964 46.007 45.100 -0.094 0.000 0.776 122 G HN 0.734 nan 8.290 nan 0.000 0.542 123 H N 0.768 119.840 119.070 0.004 0.000 2.457 123 H HA 0.033 4.589 4.556 -0.000 0.000 0.294 123 H C 2.108 177.438 175.328 0.003 0.000 1.064 123 H CA 1.056 57.105 56.048 0.001 0.000 1.330 123 H CB 0.185 29.942 29.762 -0.009 0.000 1.395 123 H HN 0.254 nan 8.280 nan 0.000 0.541 124 K N 0.905 121.365 120.400 0.101 0.000 2.442 124 K HA 0.046 4.366 4.320 -0.000 0.000 0.198 124 K C 0.828 177.465 176.600 0.061 0.000 1.042 124 K CA 0.253 56.575 56.287 0.057 0.000 0.958 124 K CB 0.081 32.592 32.500 0.018 0.000 0.766 124 K HN 0.240 nan 8.250 nan 0.000 0.474 125 L N 1.084 122.345 121.223 0.064 0.000 2.334 125 L HA 0.186 4.526 4.340 -0.000 0.000 0.275 125 L C -1.537 175.356 176.870 0.038 0.000 1.036 125 L CA -1.895 52.984 54.840 0.066 0.000 0.807 125 L CB 1.274 43.386 42.059 0.089 0.000 1.231 125 L HN -0.202 nan 8.230 nan 0.000 0.438 126 P HA 0.091 nan 4.420 nan 0.000 0.227 126 P C 0.080 177.386 177.300 0.009 0.000 1.161 126 P CA 0.795 63.906 63.100 0.019 0.000 0.788 126 P CB 0.365 32.074 31.700 0.015 0.000 0.822 127 I N 0.037 120.612 120.570 0.009 0.000 2.472 127 I HA 0.148 4.318 4.170 -0.000 0.000 0.290 127 I C 0.883 176.995 176.117 -0.009 0.000 1.016 127 I CA -1.069 60.230 61.300 -0.002 0.000 1.348 127 I CB 0.847 38.847 38.000 0.000 0.000 1.417 127 I HN -0.227 nan 8.210 nan 0.000 0.521 128 K N 4.182 124.573 120.400 -0.015 0.000 2.448 128 K HA 0.155 4.475 4.320 -0.000 0.000 0.278 128 K C -0.222 176.366 176.600 -0.020 0.000 1.009 128 K CA 0.171 56.445 56.287 -0.023 0.000 0.995 128 K CB 0.525 33.015 32.500 -0.017 0.000 0.917 128 K HN 0.814 nan 8.250 nan 0.000 0.481 129 T N 0.648 115.184 114.554 -0.030 0.000 2.887 129 T HA 0.471 4.821 4.350 -0.000 0.000 0.292 129 T C -0.963 173.729 174.700 -0.013 0.000 1.087 129 T CA -1.072 61.019 62.100 -0.015 0.000 1.009 129 T CB 1.834 70.700 68.868 -0.004 0.000 1.203 129 T HN 0.552 nan 8.240 nan 0.000 0.518 130 K N 0.196 120.599 120.400 0.006 0.000 2.400 130 K HA 0.709 5.029 4.320 -0.000 0.000 0.246 130 K C -1.567 175.053 176.600 0.034 0.000 0.995 130 K CA -1.175 55.120 56.287 0.013 0.000 0.840 130 K CB 1.906 34.414 32.500 0.014 0.000 1.293 130 K HN 0.732 nan 8.250 nan 0.000 0.445 131 I N 2.728 123.324 120.570 0.042 0.000 2.411 131 I HA 0.244 4.414 4.170 -0.000 0.000 0.284 131 I C -0.691 175.487 176.117 0.101 0.000 1.012 131 I CA -1.092 60.252 61.300 0.072 0.000 1.119 131 I CB 1.831 39.859 38.000 0.048 0.000 1.261 131 I HN 0.177 nan 8.210 nan 0.000 0.448 132 V N 6.891 126.880 119.914 0.125 0.000 2.481 132 V HA 0.396 4.515 4.120 -0.000 0.000 0.286 132 V C 1.077 177.287 176.094 0.194 0.000 1.042 132 V CA -0.459 61.918 62.300 0.127 0.000 0.928 132 V CB 1.811 33.686 31.823 0.087 0.000 0.986 132 V HN 0.739 nan 8.190 nan 0.000 0.462 133 R N 1.829 122.435 120.500 0.176 0.000 1.240 133 R HA 0.092 4.432 4.340 -0.000 0.000 0.091 133 R C 1.622 177.915 176.300 -0.012 0.000 0.586 133 R CA 1.125 57.310 56.100 0.141 0.000 1.956 133 R CB 0.001 30.365 30.300 0.105 0.000 0.524 133 R HN 0.614 nan 8.270 nan 0.000 0.749 134 R N -1.142 119.338 120.500 -0.035 0.000 3.718 134 R HA 0.078 4.418 4.340 -0.000 0.000 0.136 134 R C -0.438 175.881 176.300 0.032 0.000 0.698 134 R CA 1.163 57.237 56.100 -0.042 0.000 1.110 134 R CB -0.062 30.155 30.300 -0.139 0.000 1.594 134 R HN 0.524 nan 8.270 nan 0.000 0.490 135 D N -0.738 119.679 120.400 0.027 0.000 4.235 135 D HA -0.208 4.432 4.640 -0.000 0.000 0.139 135 D C 0.063 176.340 176.300 -0.038 0.000 0.834 135 D CA 2.554 56.586 54.000 0.053 0.000 1.081 135 D CB -1.569 39.392 40.800 0.267 0.000 0.567 135 D HN 0.511 nan 8.370 nan 0.000 0.575 136 A N -1.557 121.208 122.820 -0.092 0.000 2.584 136 A HA 0.252 4.572 4.320 -0.000 0.000 0.220 136 A C -0.670 176.795 177.584 -0.198 0.000 1.182 136 A CA -0.402 51.537 52.037 -0.163 0.000 1.043 136 A CB -0.133 18.739 19.000 -0.213 0.000 1.164 136 A HN 0.344 nan 8.150 nan 0.000 0.506 137 Y N 2.380 122.642 120.300 -0.065 0.000 2.730 137 Y HA 0.201 4.751 4.550 -0.000 0.000 0.357 137 Y C 0.635 176.454 175.900 -0.135 0.000 1.167 137 Y CA 0.517 58.571 58.100 -0.078 0.000 1.579 137 Y CB 0.160 38.593 38.460 -0.045 0.000 1.262 137 Y HN 0.374 nan 8.280 nan 0.000 0.510 138 D N 0.661 121.014 120.400 -0.078 0.000 3.112 138 D HA 0.128 4.768 4.640 -0.000 0.000 0.212 138 D C -0.260 175.914 176.300 -0.210 0.000 1.376 138 D CA 0.030 53.913 54.000 -0.195 0.000 1.411 138 D CB 0.547 41.242 40.800 -0.175 0.000 0.965 138 D HN 0.248 nan 8.370 nan 0.000 0.192 139 E N 0.048 120.153 120.200 -0.159 0.000 3.198 139 E HA 0.460 4.810 4.350 -0.000 0.000 0.350 139 E C -1.617 174.922 176.600 -0.102 0.000 1.074 139 E CA 0.032 56.356 56.400 -0.126 0.000 0.666 139 E CB 0.233 29.842 29.700 -0.151 0.000 1.304 139 E HN 0.334 nan 8.360 nan 0.000 0.459 140 A N 3.274 126.044 122.820 -0.084 0.000 4.729 140 A HA 0.809 5.129 4.320 -0.000 0.000 0.170 140 A C -0.874 176.675 177.584 -0.059 0.000 0.741 140 A CA -0.315 51.679 52.037 -0.072 0.000 0.936 140 A CB 1.054 20.007 19.000 -0.078 0.000 1.982 140 A HN 0.341 nan 8.150 nan 0.000 0.938 141 Q N 0.000 119.766 119.800 -0.057 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 141 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481