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 3knm_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 L N 2.135 123.415 121.223 0.095 0.000 2.020 2 L HA -0.041 4.299 4.340 -0.000 0.000 0.595 2 L C -1.240 175.616 176.870 -0.023 0.000 0.999 2 L CA 1.927 56.850 54.840 0.137 0.000 1.275 2 L CB -0.404 41.730 42.059 0.125 0.000 2.034 2 L HN 0.762 nan 8.230 nan 0.000 1.022 3 M N 3.781 123.374 119.600 -0.011 0.000 2.813 3 M HA 0.563 5.043 4.480 -0.000 0.000 0.266 3 M C -2.857 173.380 176.300 -0.105 0.000 0.943 3 M CA -1.291 53.810 55.300 -0.332 0.000 0.821 3 M CB 1.578 33.962 32.600 -0.361 0.000 1.732 3 M HN 0.222 nan 8.290 nan 0.000 0.571 4 P HA 0.145 nan 4.420 nan 0.000 0.264 4 P C -0.512 176.755 177.300 -0.054 0.000 1.193 4 P CA 0.203 63.281 63.100 -0.037 0.000 0.763 4 P CB 0.526 32.163 31.700 -0.104 0.000 0.810 5 R N 1.843 122.348 120.500 0.008 0.000 2.235 5 R HA 0.090 4.430 4.340 -0.000 0.000 0.213 5 R C 1.200 177.501 176.300 0.002 0.000 1.059 5 R CA 0.710 56.812 56.100 0.004 0.000 0.997 5 R CB 0.020 30.325 30.300 0.007 0.000 0.884 5 R HN 0.469 nan 8.270 nan 0.000 0.462 6 R N -0.578 119.923 120.500 0.001 0.000 2.752 6 R HA 0.534 4.874 4.340 -0.000 0.000 0.271 6 R C -1.326 174.983 176.300 0.014 0.000 1.026 6 R CA -0.799 55.306 56.100 0.007 0.000 0.901 6 R CB 2.022 32.325 30.300 0.006 0.000 1.243 6 R HN -0.066 nan 8.270 nan 0.000 0.463 7 M N 0.903 120.517 119.600 0.023 0.000 2.366 7 M HA 0.165 4.645 4.480 -0.000 0.000 0.287 7 M C -0.004 176.314 176.300 0.029 0.000 1.083 7 M CA -0.415 54.914 55.300 0.048 0.000 0.934 7 M CB 2.545 35.191 32.600 0.077 0.000 1.852 7 M HN 0.465 nan 8.290 nan 0.000 0.502 8 K N 1.093 121.517 120.400 0.040 0.000 2.057 8 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 8 K C -0.565 175.881 176.600 -0.256 0.000 1.049 8 K CA 1.493 57.720 56.287 -0.101 0.000 0.931 8 K CB 0.170 32.641 32.500 -0.048 0.000 0.714 8 K HN 0.404 nan 8.250 nan 0.000 0.440 9 Y N -0.302 120.009 120.300 0.019 0.000 2.446 9 Y HA 0.282 4.832 4.550 -0.000 0.000 0.345 9 Y C 1.053 176.970 175.900 0.028 0.000 0.984 9 Y CA -1.077 57.033 58.100 0.018 0.000 1.058 9 Y CB 1.496 39.964 38.460 0.013 0.000 1.220 9 Y HN -0.233 nan 8.280 nan 0.000 0.455 10 R N 1.215 121.815 120.500 0.168 0.000 2.060 10 R HA 0.078 4.418 4.340 -0.000 0.000 0.225 10 R C -0.330 176.024 176.300 0.091 0.000 1.155 10 R CA 0.880 57.047 56.100 0.110 0.000 0.930 10 R CB -0.025 30.313 30.300 0.062 0.000 0.829 10 R HN 0.511 nan 8.270 nan 0.000 0.433 11 K N 1.522 121.957 120.400 0.058 0.000 2.123 11 K HA 0.186 4.506 4.320 -0.000 0.000 0.259 11 K C -0.627 175.977 176.600 0.006 0.000 0.960 11 K CA -0.516 55.773 56.287 0.003 0.000 0.872 11 K CB 1.737 34.220 32.500 -0.029 0.000 1.079 11 K HN 0.166 nan 8.250 nan 0.000 0.440 12 Q N 0.809 120.591 119.800 -0.030 0.000 2.379 12 Q HA 0.223 4.563 4.340 -0.000 0.000 0.278 12 Q C -1.195 174.777 176.000 -0.046 0.000 1.068 12 Q CA -1.108 54.668 55.803 -0.044 0.000 0.816 12 Q CB 1.460 30.166 28.738 -0.052 0.000 1.387 12 Q HN 0.412 nan 8.270 nan 0.000 0.413 13 Q N 1.705 121.485 119.800 -0.032 0.000 2.398 13 Q HA -0.116 4.224 4.340 -0.000 0.000 0.329 13 Q C 0.592 176.622 176.000 0.050 0.000 1.079 13 Q CA 0.384 56.189 55.803 0.003 0.000 1.041 13 Q CB 0.522 29.260 28.738 0.000 0.000 1.084 13 Q HN 0.608 nan 8.270 nan 0.000 0.386 14 R N 2.230 122.798 120.500 0.114 0.000 2.178 14 R HA -0.284 4.056 4.340 -0.000 0.000 0.257 14 R C 1.218 177.732 176.300 0.356 0.000 1.163 14 R CA 1.615 57.894 56.100 0.298 0.000 0.981 14 R CB -0.472 30.015 30.300 0.311 0.000 0.878 14 R HN 1.040 nan 8.270 nan 0.000 0.454 15 G N -0.332 108.583 108.800 0.191 0.000 2.547 15 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.271 15 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.271 15 G C -0.406 174.589 174.900 0.158 0.000 1.209 15 G CA 0.429 45.626 45.100 0.162 0.000 0.959 15 G HN 0.514 nan 8.290 nan 0.000 0.563 16 R N -1.581 119.009 120.500 0.149 0.000 2.664 16 R HA 0.601 4.941 4.340 -0.000 0.000 0.266 16 R C -1.310 175.037 176.300 0.078 0.000 1.046 16 R CA -0.750 55.396 56.100 0.077 0.000 0.885 16 R CB 0.973 31.295 30.300 0.037 0.000 1.254 16 R HN 0.738 nan 8.270 nan 0.000 0.465 17 L N 3.716 124.944 121.223 0.009 0.000 2.408 17 L HA 0.506 4.846 4.340 -0.000 0.000 0.257 17 L C -0.486 176.377 176.870 -0.012 0.000 1.053 17 L CA -0.605 54.241 54.840 0.009 0.000 0.922 17 L CB 1.343 43.374 42.059 -0.047 0.000 1.261 17 L HN 0.406 nan 8.230 nan 0.000 0.458 18 K N 2.644 123.046 120.400 0.003 0.000 2.291 18 K HA 0.344 4.664 4.320 -0.000 0.000 0.242 18 K C 0.910 177.509 176.600 -0.003 0.000 1.098 18 K CA -0.368 55.916 56.287 -0.005 0.000 1.036 18 K CB 1.393 33.892 32.500 -0.003 0.000 1.655 18 K HN 0.695 nan 8.250 nan 0.000 0.432 19 G N 2.039 110.834 108.800 -0.007 0.000 3.586 19 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.989 19 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.989 19 G C -0.066 174.832 174.900 -0.003 0.000 1.362 19 G CA -0.048 45.048 45.100 -0.006 0.000 0.932 19 G HN 1.009 nan 8.290 nan 0.000 0.563 20 A N -1.735 121.082 122.820 -0.004 0.000 1.740 20 A HA 0.245 4.565 4.320 -0.000 0.000 0.325 20 A C 0.596 178.176 177.584 -0.007 0.000 1.042 20 A CA 0.900 52.935 52.037 -0.005 0.000 0.567 20 A CB -1.984 17.014 19.000 -0.004 0.000 1.864 20 A HN 2.306 nan 8.150 nan 0.000 0.275 21 T N 3.759 118.306 114.554 -0.012 0.000 2.902 21 T HA 0.191 4.541 4.350 -0.000 0.000 0.301 21 T C 1.503 176.189 174.700 -0.024 0.000 1.012 21 T CA 0.355 62.445 62.100 -0.016 0.000 1.151 21 T CB 1.260 70.112 68.868 -0.026 0.000 0.946 21 T HN 0.748 nan 8.240 nan 0.000 0.542 22 K N 1.751 122.141 120.400 -0.016 0.000 2.127 22 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 22 K C 1.031 177.607 176.600 -0.039 0.000 1.047 22 K CA 1.342 57.618 56.287 -0.018 0.000 0.927 22 K CB -0.107 32.389 32.500 -0.007 0.000 0.716 22 K HN 0.878 nan 8.250 nan 0.000 0.450 23 G N -3.631 105.138 108.800 -0.052 0.000 2.606 23 G HA2 0.408 4.368 3.960 -0.000 0.000 0.300 23 G HA3 0.408 4.368 3.960 -0.000 0.000 0.300 23 G C -0.154 174.681 174.900 -0.108 0.000 1.360 23 G CA -0.070 44.971 45.100 -0.099 0.000 0.783 23 G HN 0.182 nan 8.290 nan 0.000 0.484 24 G N -0.193 108.499 108.800 -0.179 0.000 2.137 24 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.237 24 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.237 24 G C 0.688 175.528 174.900 -0.101 0.000 1.002 24 G CA 1.252 46.284 45.100 -0.113 0.000 0.702 24 G HN 1.249 nan 8.290 nan 0.000 0.515 25 D N -0.599 119.687 120.400 -0.189 0.000 2.277 25 D HA 0.078 4.718 4.640 -0.000 0.000 0.208 25 D C 1.058 177.417 176.300 0.099 0.000 0.962 25 D CA 1.293 55.255 54.000 -0.063 0.000 0.865 25 D CB -0.274 40.481 40.800 -0.075 0.000 0.939 25 D HN 0.681 nan 8.370 nan 0.000 0.510 26 Y N -0.815 119.567 120.300 0.136 0.000 2.602 26 Y HA 0.591 5.141 4.550 -0.000 0.000 0.330 26 Y C 1.330 177.221 175.900 -0.015 0.000 1.114 26 Y CA -2.427 55.797 58.100 0.207 0.000 1.182 26 Y CB 0.047 38.696 38.460 0.314 0.000 1.305 26 Y HN -0.304 nan 8.280 nan 0.000 0.502 27 V N 1.315 121.197 119.914 -0.053 0.000 2.245 27 V HA 0.074 4.194 4.120 -0.000 0.000 0.233 27 V C 1.062 177.209 176.094 0.089 0.000 1.028 27 V CA 2.153 64.360 62.300 -0.156 0.000 0.991 27 V CB -1.528 30.038 31.823 -0.427 0.000 0.640 27 V HN 1.450 nan 8.190 nan 0.000 0.461 28 A N -1.488 121.351 122.820 0.033 0.000 2.435 28 A HA -0.009 4.311 4.320 -0.000 0.000 0.686 28 A C 0.047 177.971 177.584 0.567 0.000 0.138 28 A CA 0.236 52.387 52.037 0.189 0.000 0.025 28 A CB -1.341 17.825 19.000 0.276 0.000 3.974 28 A HN 1.330 nan 8.150 nan 0.000 0.548 29 F N -1.393 118.594 119.950 0.061 0.000 2.183 29 F HA -0.091 4.436 4.527 0.000 0.000 0.318 29 F C 1.842 177.661 175.800 0.032 0.000 0.486 29 F CA 1.952 60.085 58.000 0.222 0.000 0.912 29 F CB -1.701 37.630 39.000 0.551 0.000 4.135 29 F HN 2.284 nan 8.300 nan 0.000 0.137 30 G N 0.660 109.489 108.800 0.048 0.000 2.846 30 G HA2 0.220 4.180 3.960 -0.000 0.000 0.257 30 G HA3 0.220 4.180 3.960 -0.000 0.000 0.257 30 G C 0.313 175.081 174.900 -0.220 0.000 1.253 30 G CA 0.486 45.383 45.100 -0.339 0.000 0.918 30 G HN 0.632 nan 8.290 nan 0.000 0.597 31 D N -1.545 118.665 120.400 -0.318 0.000 2.366 31 D HA 0.110 4.750 4.640 -0.000 0.000 0.205 31 D C -0.147 175.762 176.300 -0.652 0.000 1.022 31 D CA 0.931 54.634 54.000 -0.494 0.000 0.868 31 D CB 0.532 40.935 40.800 -0.662 0.000 0.953 31 D HN 0.414 nan 8.370 nan 0.000 0.514 32 Y N -0.581 119.667 120.300 -0.088 0.000 2.504 32 Y HA 0.538 5.088 4.550 -0.000 0.000 0.344 32 Y C 0.510 176.374 175.900 -0.061 0.000 1.023 32 Y CA -1.132 56.933 58.100 -0.059 0.000 1.020 32 Y CB 2.713 41.154 38.460 -0.032 0.000 1.282 32 Y HN -0.219 nan 8.280 nan 0.000 0.454 33 G N 1.121 110.001 108.800 0.133 0.000 2.694 33 G HA2 0.571 4.531 3.960 -0.000 0.000 0.290 33 G HA3 0.571 4.531 3.960 -0.000 0.000 0.290 33 G C -2.506 172.458 174.900 0.107 0.000 1.386 33 G CA -0.854 44.300 45.100 0.089 0.000 0.872 33 G HN 0.396 nan 8.290 nan 0.000 0.475 34 L N 1.785 123.099 121.223 0.153 0.000 2.335 34 L HA 0.536 4.876 4.340 -0.000 0.000 0.268 34 L C 0.185 177.082 176.870 0.045 0.000 1.037 34 L CA -0.855 54.071 54.840 0.143 0.000 0.895 34 L CB 1.023 43.261 42.059 0.298 0.000 1.266 34 L HN 0.405 nan 8.230 nan 0.000 0.439 35 V N 5.080 125.013 119.914 0.033 0.000 2.555 35 V HA 0.723 4.843 4.120 -0.000 0.000 0.286 35 V C 0.567 176.663 176.094 0.003 0.000 1.044 35 V CA -0.022 62.283 62.300 0.009 0.000 1.026 35 V CB 1.094 32.940 31.823 0.039 0.000 0.981 35 V HN 0.885 nan 8.190 nan 0.000 0.480 36 A N 6.153 128.958 122.820 -0.024 0.000 2.327 36 A HA 0.623 4.943 4.320 -0.000 0.000 0.283 36 A C 0.473 178.055 177.584 -0.004 0.000 1.127 36 A CA -0.529 51.496 52.037 -0.020 0.000 0.810 36 A CB 0.664 19.637 19.000 -0.045 0.000 1.066 36 A HN 1.028 nan 8.150 nan 0.000 0.492 37 L N 0.841 122.065 121.223 0.002 0.000 2.693 37 L HA 0.250 4.590 4.340 -0.000 0.000 0.235 37 L C 0.246 177.113 176.870 -0.005 0.000 1.127 37 L CA 0.235 55.077 54.840 0.003 0.000 0.914 37 L CB -0.315 41.750 42.059 0.010 0.000 1.193 37 L HN 0.918 nan 8.230 nan 0.000 0.502 38 E N -1.298 118.895 120.200 -0.011 0.000 2.378 38 E HA 0.388 4.738 4.350 -0.000 0.000 0.283 38 E C -2.927 173.658 176.600 -0.025 0.000 0.979 38 E CA -2.201 54.187 56.400 -0.020 0.000 0.795 38 E CB 1.237 30.923 29.700 -0.023 0.000 1.221 38 E HN -0.264 nan 8.360 nan 0.000 0.428 39 P HA 0.257 nan 4.420 nan 0.000 0.265 39 P C -1.121 176.143 177.300 -0.059 0.000 1.187 39 P CA 0.345 63.422 63.100 -0.039 0.000 0.766 39 P CB 0.670 32.337 31.700 -0.054 0.000 0.820 40 A N 2.353 125.151 122.820 -0.036 0.000 2.586 40 A HA 0.418 4.738 4.320 -0.000 0.000 0.296 40 A C -1.957 175.692 177.584 0.109 0.000 1.040 40 A CA -0.741 51.271 52.037 -0.041 0.000 0.701 40 A CB 0.524 19.510 19.000 -0.024 0.000 1.277 40 A HN 0.282 nan 8.150 nan 0.000 0.413 41 W N 1.712 122.975 121.300 -0.060 0.000 2.358 41 W HA 0.560 5.220 4.660 -0.000 0.000 0.307 41 W C -0.617 175.847 176.519 -0.093 0.000 1.203 41 W CA -0.949 56.351 57.345 -0.075 0.000 1.279 41 W CB 0.898 30.300 29.460 -0.096 0.000 1.264 41 W HN 0.389 nan 8.180 nan 0.000 0.474 42 I N 3.518 124.159 120.570 0.119 0.000 2.331 42 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 42 I C 1.243 177.358 176.117 -0.004 0.000 0.998 42 I CA -0.578 60.745 61.300 0.039 0.000 1.267 42 I CB 0.664 38.672 38.000 0.013 0.000 1.386 42 I HN 0.285 nan 8.210 nan 0.000 0.476 43 T N 2.654 117.198 114.554 -0.018 0.000 2.726 43 T HA 0.390 4.740 4.350 -0.000 0.000 0.294 43 T C 1.257 175.948 174.700 -0.016 0.000 1.013 43 T CA -0.061 62.012 62.100 -0.046 0.000 0.996 43 T CB 0.736 69.573 68.868 -0.051 0.000 1.016 43 T HN 0.586 nan 8.240 nan 0.000 0.529 44 A N 0.685 123.498 122.820 -0.012 0.000 1.970 44 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 44 A C 2.505 180.110 177.584 0.034 0.000 1.170 44 A CA 0.842 52.883 52.037 0.006 0.000 0.645 44 A CB -0.644 18.366 19.000 0.016 0.000 0.816 44 A HN 0.853 nan 8.150 nan 0.000 0.447 45 Q N -0.056 119.761 119.800 0.029 0.000 2.123 45 Q HA -0.178 4.162 4.340 -0.000 0.000 0.199 45 Q C 1.813 177.839 176.000 0.043 0.000 0.966 45 Q CA 1.580 57.404 55.803 0.035 0.000 0.845 45 Q CB -0.719 28.034 28.738 0.025 0.000 0.907 45 Q HN 0.756 nan 8.270 nan 0.000 0.439 46 Q N 0.702 120.528 119.800 0.043 0.000 2.096 46 Q HA -0.068 4.272 4.340 -0.000 0.000 0.204 46 Q C 2.256 178.320 176.000 0.108 0.000 0.982 46 Q CA 1.421 57.262 55.803 0.063 0.000 0.850 46 Q CB -0.143 28.627 28.738 0.054 0.000 0.901 46 Q HN 0.375 nan 8.270 nan 0.000 0.422 47 I N 0.023 120.666 120.570 0.122 0.000 2.076 47 I HA -0.311 3.859 4.170 -0.000 0.000 0.237 47 I C 2.361 178.567 176.117 0.148 0.000 1.059 47 I CA 1.333 62.756 61.300 0.204 0.000 1.317 47 I CB -0.236 37.866 38.000 0.170 0.000 1.037 47 I HN 0.247 nan 8.210 nan 0.000 0.398 48 E N 1.219 121.476 120.200 0.094 0.000 2.000 48 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 48 E C 2.088 178.705 176.600 0.028 0.000 1.011 48 E CA 1.952 58.386 56.400 0.057 0.000 0.836 48 E CB -0.546 29.184 29.700 0.050 0.000 0.778 48 E HN 0.362 nan 8.360 nan 0.000 0.462 49 A N 0.761 123.599 122.820 0.030 0.000 1.942 49 A HA -0.372 3.948 4.320 -0.000 0.000 0.227 49 A C 2.467 180.047 177.584 -0.007 0.000 1.445 49 A CA 3.821 55.867 52.037 0.016 0.000 0.704 49 A CB -1.668 17.349 19.000 0.028 0.000 0.841 49 A HN 0.525 nan 8.150 nan 0.000 0.495 50 A N -1.070 121.748 122.820 -0.003 0.000 1.840 50 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 50 A C 2.243 179.718 177.584 -0.181 0.000 1.198 50 A CA 1.840 53.837 52.037 -0.067 0.000 0.608 50 A CB -0.595 18.398 19.000 -0.011 0.000 0.839 50 A HN 0.657 nan 8.150 nan 0.000 0.443 51 R N 0.166 120.547 120.500 -0.198 0.000 2.103 51 R HA -0.148 4.192 4.340 -0.000 0.000 0.242 51 R C 1.684 177.898 176.300 -0.143 0.000 1.142 51 R CA 2.220 58.179 56.100 -0.235 0.000 0.960 51 R CB -0.649 29.591 30.300 -0.100 0.000 0.858 51 R HN 0.287 nan 8.270 nan 0.000 0.439 52 V N 1.150 121.017 119.914 -0.079 0.000 2.626 52 V HA -0.144 3.976 4.120 -0.000 0.000 0.252 52 V C 2.528 178.577 176.094 -0.076 0.000 1.067 52 V CA 1.678 63.947 62.300 -0.052 0.000 1.081 52 V CB -0.603 31.207 31.823 -0.022 0.000 0.686 52 V HN 0.549 nan 8.190 nan 0.000 0.468 53 A N -0.912 121.845 122.820 -0.105 0.000 2.021 53 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 53 A C 2.084 179.557 177.584 -0.184 0.000 1.163 53 A CA 1.448 53.419 52.037 -0.111 0.000 0.676 53 A CB -0.339 18.603 19.000 -0.097 0.000 0.818 53 A HN 0.434 nan 8.150 nan 0.000 0.453 54 M N 0.301 119.738 119.600 -0.272 0.000 2.126 54 M HA -0.171 4.309 4.480 -0.000 0.000 0.259 54 M C 2.205 178.182 176.300 -0.538 0.000 1.073 54 M CA 2.553 57.566 55.300 -0.478 0.000 1.103 54 M CB -0.576 31.773 32.600 -0.420 0.000 1.284 54 M HN 0.429 nan 8.290 nan 0.000 0.420 55 V N -1.026 118.753 119.914 -0.225 0.000 2.215 55 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 55 V C 2.200 178.290 176.094 -0.008 0.000 1.054 55 V CA 2.276 64.566 62.300 -0.017 0.000 1.012 55 V CB -1.504 30.349 31.823 0.050 0.000 0.639 55 V HN 0.519 nan 8.190 nan 0.000 0.448 56 R N -0.508 119.975 120.500 -0.029 0.000 2.178 56 R HA -0.277 4.063 4.340 -0.000 0.000 0.257 56 R C 2.444 178.736 176.300 -0.015 0.000 1.163 56 R CA 2.269 58.359 56.100 -0.016 0.000 0.981 56 R CB -1.096 29.182 30.300 -0.036 0.000 0.878 56 R HN 0.860 nan 8.270 nan 0.000 0.454 57 H N 1.019 119.986 119.070 -0.171 0.000 2.256 57 H HA -0.138 4.418 4.556 -0.000 0.000 0.301 57 H C 0.676 175.994 175.328 -0.017 0.000 1.062 57 H CA 1.610 57.564 56.048 -0.156 0.000 1.283 57 H CB -0.206 29.378 29.762 -0.296 0.000 1.379 57 H HN 0.135 nan 8.280 nan 0.000 0.493 58 F N 2.165 122.322 119.950 0.344 0.000 2.899 58 F HA 0.347 4.874 4.527 0.000 0.000 0.308 58 F C 0.118 175.973 175.800 0.091 0.000 1.221 58 F CA -1.419 56.716 58.000 0.225 0.000 1.265 58 F CB -1.289 37.803 39.000 0.152 0.000 1.253 58 F HN -0.043 nan 8.300 nan 0.000 0.534 59 R N 1.369 122.050 120.500 0.301 0.000 3.252 59 R HA 0.117 4.457 4.340 -0.000 0.000 0.333 59 R C 0.339 176.740 176.300 0.167 0.000 0.722 59 R CA 0.355 56.571 56.100 0.193 0.000 1.078 59 R CB -0.299 30.060 30.300 0.099 0.000 0.898 59 R HN 0.780 nan 8.270 nan 0.000 0.379 60 R N 1.222 121.817 120.500 0.160 0.000 1.659 60 R HA -0.074 4.266 4.340 -0.000 0.000 0.307 60 R C 0.283 176.586 176.300 0.005 0.000 0.311 60 R CA 0.462 56.600 56.100 0.063 0.000 1.595 60 R CB -0.968 29.348 30.300 0.027 0.000 1.643 60 R HN 0.898 nan 8.270 nan 0.000 0.302 61 G N 1.122 109.950 108.800 0.047 0.000 2.891 61 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.336 61 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.336 61 G C 1.202 176.021 174.900 -0.136 0.000 0.202 61 G CA 0.964 45.962 45.100 -0.170 0.000 1.222 61 G HN 0.457 nan 8.290 nan 0.000 0.344 62 G N 1.426 110.067 108.800 -0.264 0.000 2.562 62 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.223 62 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.223 62 G C 0.787 175.687 174.900 0.000 0.000 1.102 62 G CA 1.370 46.400 45.100 -0.118 0.000 0.742 62 G HN 0.834 nan 8.290 nan 0.000 0.587 63 K N -1.787 118.627 120.400 0.023 0.000 2.976 63 K HA 0.251 4.571 4.320 -0.000 0.000 0.326 63 K C -1.900 174.826 176.600 0.210 0.000 1.180 63 K CA -0.657 55.766 56.287 0.227 0.000 0.936 63 K CB 0.625 33.412 32.500 0.479 0.000 1.355 63 K HN 0.004 nan 8.250 nan 0.000 0.388 64 I N 3.415 124.211 120.570 0.377 0.000 2.500 64 I HA 0.401 4.571 4.170 -0.000 0.000 0.286 64 I C -0.926 175.537 176.117 0.577 0.000 1.063 64 I CA -0.557 60.931 61.300 0.314 0.000 1.062 64 I CB 1.235 39.366 38.000 0.219 0.000 1.223 64 I HN 0.357 nan 8.210 nan 0.000 0.435 65 F N 6.887 126.890 119.950 0.088 0.000 2.427 65 F HA 0.525 5.052 4.527 -0.000 0.000 0.346 65 F C 0.493 176.363 175.800 0.116 0.000 1.120 65 F CA -1.184 56.846 58.000 0.049 0.000 1.033 65 F CB 1.616 40.592 39.000 -0.040 0.000 1.126 65 F HN 0.328 nan 8.300 nan 0.000 0.462 66 I N 1.235 121.979 120.570 0.290 0.000 2.412 66 I HA 0.412 4.582 4.170 -0.000 0.000 0.279 66 I C 0.549 176.752 176.117 0.144 0.000 1.063 66 I CA -0.661 60.834 61.300 0.325 0.000 1.193 66 I CB 1.078 39.288 38.000 0.351 0.000 1.370 66 I HN 0.693 nan 8.210 nan 0.000 0.479 67 R N 4.053 124.592 120.500 0.064 0.000 2.148 67 R HA 0.108 4.448 4.340 -0.000 0.000 0.227 67 R C 0.953 177.255 176.300 0.003 0.000 1.103 67 R CA 0.936 57.020 56.100 -0.026 0.000 0.983 67 R CB -0.137 30.119 30.300 -0.074 0.000 0.874 67 R HN 0.724 nan 8.270 nan 0.000 0.451 68 I N -2.038 118.528 120.570 -0.007 0.000 2.581 68 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 68 I C -0.633 175.574 176.117 0.150 0.000 1.047 68 I CA -0.462 60.848 61.300 0.015 0.000 1.374 68 I CB 0.751 38.703 38.000 -0.080 0.000 1.423 68 I HN -0.255 nan 8.210 nan 0.000 0.549 69 F N 7.110 127.037 119.950 -0.038 0.000 2.585 69 F HA 0.591 5.118 4.527 0.000 0.000 0.319 69 F C -2.614 173.165 175.800 -0.036 0.000 1.165 69 F CA -2.532 55.450 58.000 -0.030 0.000 0.949 69 F CB 1.831 40.810 39.000 -0.036 0.000 1.218 69 F HN 0.371 nan 8.300 nan 0.000 0.453 70 P HA 0.171 nan 4.420 nan 0.000 0.267 70 P C -0.702 176.119 177.300 -0.798 0.000 1.200 70 P CA 0.538 63.281 63.100 -0.595 0.000 0.772 70 P CB 1.196 32.629 31.700 -0.444 0.000 0.855 71 D N -0.889 119.287 120.400 -0.374 0.000 2.481 71 D HA -0.040 4.600 4.640 -0.000 0.000 0.568 71 D C -0.097 176.178 176.300 -0.042 0.000 0.968 71 D CA -0.120 53.716 54.000 -0.274 0.000 1.126 71 D CB -0.692 40.017 40.800 -0.151 0.000 1.576 71 D HN 0.309 nan 8.370 nan 0.000 0.365 72 K N 1.914 122.288 120.400 -0.042 0.000 2.267 72 K HA 0.415 4.735 4.320 -0.000 0.000 0.282 72 K C -2.659 173.953 176.600 0.021 0.000 1.078 72 K CA -1.629 54.611 56.287 -0.077 0.000 0.903 72 K CB 1.140 33.456 32.500 -0.308 0.000 1.111 72 K HN -0.235 nan 8.250 nan 0.000 0.475 73 P HA -0.113 nan 4.420 nan 0.000 0.261 73 P C -1.481 175.692 177.300 -0.212 0.000 1.203 73 P CA 0.153 63.165 63.100 -0.146 0.000 0.767 73 P CB 0.073 31.743 31.700 -0.050 0.000 0.785 74 Y N 4.177 124.222 120.300 -0.425 0.000 2.383 74 Y HA 0.333 4.883 4.550 -0.000 0.000 0.344 74 Y C 0.043 175.809 175.900 -0.223 0.000 0.986 74 Y CA 0.035 57.957 58.100 -0.298 0.000 1.175 74 Y CB 0.490 38.807 38.460 -0.238 0.000 1.152 74 Y HN 0.203 nan 8.280 nan 0.000 0.511 75 T N 7.380 121.499 114.554 -0.726 0.000 2.823 75 T HA 0.433 4.783 4.350 -0.000 0.000 0.279 75 T C -1.166 173.161 174.700 -0.622 0.000 0.998 75 T CA -0.914 60.867 62.100 -0.531 0.000 0.994 75 T CB 1.012 69.701 68.868 -0.300 0.000 0.960 75 T HN 0.591 nan 8.240 nan 0.000 0.448 76 K N 2.393 122.564 120.400 -0.382 0.000 2.498 76 K HA 0.459 4.779 4.320 -0.000 0.000 0.254 76 K C -0.991 175.529 176.600 -0.134 0.000 0.933 76 K CA -0.822 55.319 56.287 -0.243 0.000 0.806 76 K CB 1.790 34.188 32.500 -0.169 0.000 1.301 76 K HN 0.370 nan 8.250 nan 0.000 0.432 77 K N 3.109 123.455 120.400 -0.090 0.000 2.237 77 K HA 0.258 4.578 4.320 -0.000 0.000 0.270 77 K C -2.331 174.245 176.600 -0.040 0.000 1.015 77 K CA -1.744 54.507 56.287 -0.059 0.000 0.949 77 K CB 0.700 33.173 32.500 -0.044 0.000 0.976 77 K HN 0.448 nan 8.250 nan 0.000 0.472 78 P HA -0.142 nan 4.420 nan 0.000 0.264 78 P C -0.628 176.663 177.300 -0.015 0.000 1.173 78 P CA 0.165 63.252 63.100 -0.021 0.000 0.761 78 P CB 0.379 32.068 31.700 -0.018 0.000 0.794 79 L N 3.741 124.959 121.223 -0.009 0.000 2.499 79 L HA -0.048 4.292 4.340 -0.000 0.000 0.273 79 L C 0.714 177.582 176.870 -0.004 0.000 1.195 79 L CA 0.576 55.414 54.840 -0.004 0.000 0.882 79 L CB -0.488 41.571 42.059 0.000 0.000 1.133 79 L HN 0.584 nan 8.230 nan 0.000 0.483 80 E N 0.963 121.161 120.200 -0.003 0.000 2.358 80 E HA -0.202 4.148 4.350 -0.000 0.000 0.246 80 E C -0.734 175.863 176.600 -0.005 0.000 1.127 80 E CA 0.221 56.619 56.400 -0.003 0.000 0.726 80 E CB -1.284 28.415 29.700 -0.002 0.000 1.272 80 E HN 0.323 nan 8.360 nan 0.000 0.390 81 V N 0.203 120.113 119.914 -0.007 0.000 2.960 81 V HA 0.656 4.776 4.120 -0.000 0.000 0.315 81 V C 0.274 176.363 176.094 -0.008 0.000 1.087 81 V CA -0.591 61.704 62.300 -0.008 0.000 0.982 81 V CB 1.789 33.605 31.823 -0.011 0.000 1.039 81 V HN 0.383 nan 8.190 nan 0.000 0.437 82 R N 4.323 124.818 120.500 -0.008 0.000 2.527 82 R HA 0.614 4.954 4.340 -0.000 0.000 0.243 82 R C -0.210 176.085 176.300 -0.009 0.000 1.206 82 R CA -0.955 55.140 56.100 -0.007 0.000 1.134 82 R CB 0.246 30.543 30.300 -0.006 0.000 1.347 82 R HN 0.501 nan 8.270 nan 0.000 0.580 83 M N 0.309 119.905 119.600 -0.008 0.000 2.240 83 M HA 0.182 4.662 4.480 -0.000 0.000 0.317 83 M C 0.952 177.247 176.300 -0.009 0.000 1.087 83 M CA 1.154 56.449 55.300 -0.009 0.000 1.176 83 M CB -0.341 32.255 32.600 -0.007 0.000 1.439 83 M HN 1.006 nan 8.290 nan 0.000 0.452 84 G N 1.481 110.276 108.800 -0.010 0.000 2.698 84 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.225 84 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.225 84 G C -0.325 174.569 174.900 -0.011 0.000 1.345 84 G CA -0.322 44.773 45.100 -0.009 0.000 0.871 84 G HN 0.788 nan 8.290 nan 0.000 0.540 85 K N -1.568 118.827 120.400 -0.009 0.000 3.167 85 K HA 0.055 4.375 4.320 -0.000 0.000 0.272 85 K C 1.072 177.666 176.600 -0.011 0.000 1.137 85 K CA 2.156 58.437 56.287 -0.009 0.000 0.800 85 K CB -2.068 30.426 32.500 -0.009 0.000 1.253 85 K HN 2.936 nan 8.250 nan 0.000 0.497 86 G N -0.053 108.740 108.800 -0.011 0.000 2.663 86 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.686 86 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.686 86 G C -0.638 174.250 174.900 -0.020 0.000 1.288 86 G CA -0.169 44.924 45.100 -0.013 0.000 0.836 86 G HN 0.299 nan 8.290 nan 0.000 0.584 87 K N 0.093 120.479 120.400 -0.023 0.000 2.219 87 K HA 0.539 4.859 4.320 -0.000 0.000 0.258 87 K C 1.566 178.139 176.600 -0.047 0.000 1.008 87 K CA 0.315 56.581 56.287 -0.035 0.000 0.928 87 K CB 0.259 32.739 32.500 -0.035 0.000 0.983 87 K HN 1.057 nan 8.250 nan 0.000 0.484 88 G N 1.186 109.945 108.800 -0.068 0.000 2.479 88 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.275 88 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.275 88 G C -0.823 174.027 174.900 -0.083 0.000 1.421 88 G CA -0.522 44.531 45.100 -0.079 0.000 1.059 88 G HN 0.824 nan 8.290 nan 0.000 0.535 89 N N -1.555 117.090 118.700 -0.093 0.000 2.321 89 N HA 0.428 5.168 4.740 -0.000 0.000 0.299 89 N C -0.576 174.858 175.510 -0.128 0.000 1.048 89 N CA -0.872 52.126 53.050 -0.088 0.000 0.836 89 N CB 2.132 40.583 38.487 -0.060 0.000 1.269 89 N HN 0.317 nan 8.380 nan 0.000 0.486 90 V N 0.937 120.767 119.914 -0.141 0.000 2.752 90 V HA -0.072 4.048 4.120 -0.000 0.000 0.306 90 V C 0.721 176.704 176.094 -0.185 0.000 1.099 90 V CA 0.629 62.802 62.300 -0.212 0.000 1.240 90 V CB 0.103 31.785 31.823 -0.236 0.000 0.887 90 V HN 0.843 nan 8.190 nan 0.000 0.499 91 E N 2.108 122.189 120.200 -0.199 0.000 2.715 91 E HA 0.373 4.723 4.350 -0.000 0.000 0.224 91 E C 0.539 177.103 176.600 -0.059 0.000 0.962 91 E CA 0.734 57.080 56.400 -0.091 0.000 1.145 91 E CB 1.513 31.192 29.700 -0.036 0.000 1.083 91 E HN 1.010 nan 8.360 nan 0.000 0.506 92 G N 0.290 108.966 108.800 -0.207 0.000 2.343 92 G HA2 0.264 4.224 3.960 -0.000 0.000 0.289 92 G HA3 0.264 4.224 3.960 -0.000 0.000 0.289 92 G C -1.997 172.672 174.900 -0.384 0.000 1.295 92 G CA -0.959 44.050 45.100 -0.151 0.000 0.869 92 G HN -0.016 nan 8.290 nan 0.000 0.522 93 Y N -1.153 119.123 120.300 -0.041 0.000 2.524 93 Y HA 0.713 5.263 4.550 0.000 0.000 0.347 93 Y C 0.610 176.402 175.900 -0.180 0.000 1.005 93 Y CA -0.626 57.404 58.100 -0.116 0.000 1.025 93 Y CB 2.355 40.715 38.460 -0.168 0.000 1.275 93 Y HN 0.827 nan 8.280 nan 0.000 0.460 94 V N -0.890 118.975 119.914 -0.082 0.000 3.181 94 V HA 1.047 5.167 4.120 -0.000 0.000 0.314 94 V C -0.815 175.172 176.094 -0.178 0.000 1.173 94 V CA -1.309 60.894 62.300 -0.162 0.000 1.052 94 V CB 1.640 33.308 31.823 -0.259 0.000 1.123 94 V HN 0.968 nan 8.190 nan 0.000 0.454 95 A N 1.027 123.773 122.820 -0.124 0.000 2.332 95 A HA 0.741 5.061 4.320 -0.000 0.000 0.300 95 A C -0.410 177.170 177.584 -0.008 0.000 1.153 95 A CA -0.436 51.547 52.037 -0.091 0.000 0.764 95 A CB 1.121 20.077 19.000 -0.073 0.000 1.174 95 A HN 1.934 nan 8.150 nan 0.000 0.467 96 V N 1.578 121.500 119.914 0.013 0.000 2.425 96 V HA 0.345 4.465 4.120 -0.000 0.000 0.276 96 V C 0.115 176.264 176.094 0.092 0.000 1.017 96 V CA -0.354 62.038 62.300 0.153 0.000 1.062 96 V CB 0.029 31.942 31.823 0.151 0.000 0.997 96 V HN 0.490 nan 8.190 nan 0.000 0.476 97 V N 5.713 125.685 119.914 0.096 0.000 2.334 97 V HA 0.417 4.537 4.120 -0.000 0.000 0.281 97 V C 0.351 176.460 176.094 0.024 0.000 1.016 97 V CA -0.633 61.683 62.300 0.026 0.000 0.832 97 V CB 0.776 32.597 31.823 -0.005 0.000 0.999 97 V HN 0.903 nan 8.190 nan 0.000 0.439 98 K N 4.951 125.358 120.400 0.012 0.000 2.118 98 K HA 0.507 4.827 4.320 -0.000 0.000 0.254 98 K C -2.690 173.906 176.600 -0.007 0.000 0.961 98 K CA -1.996 54.294 56.287 0.005 0.000 0.876 98 K CB 1.496 34.001 32.500 0.010 0.000 1.077 98 K HN 0.305 nan 8.250 nan 0.000 0.440 99 P HA -0.123 nan 4.420 nan 0.000 0.261 99 P C 0.559 177.858 177.300 -0.003 0.000 1.173 99 P CA 1.165 64.261 63.100 -0.006 0.000 0.760 99 P CB 0.398 32.095 31.700 -0.005 0.000 0.783 100 G N 1.998 110.800 108.800 0.003 0.000 2.279 100 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.223 100 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.223 100 G C 0.427 175.331 174.900 0.006 0.000 1.015 100 G CA -0.014 45.095 45.100 0.014 0.000 0.621 100 G HN 0.734 nan 8.290 nan 0.000 0.506 101 R N 0.769 121.260 120.500 -0.015 0.000 2.679 101 R HA 0.466 4.806 4.340 -0.000 0.000 0.268 101 R C 0.112 176.385 176.300 -0.046 0.000 1.044 101 R CA 0.258 56.338 56.100 -0.033 0.000 1.105 101 R CB 0.645 30.918 30.300 -0.044 0.000 0.989 101 R HN 0.250 nan 8.270 nan 0.000 0.447 102 V N 7.551 127.436 119.914 -0.049 0.000 2.304 102 V HA 0.099 4.219 4.120 -0.000 0.000 0.269 102 V C 0.971 176.985 176.094 -0.133 0.000 1.036 102 V CA -0.277 61.985 62.300 -0.062 0.000 0.840 102 V CB 0.855 32.665 31.823 -0.022 0.000 1.036 102 V HN 0.935 nan 8.190 nan 0.000 0.466 103 M N 4.472 123.905 119.600 -0.278 0.000 2.091 103 M HA 0.092 4.572 4.480 -0.000 0.000 0.259 103 M C 0.210 176.237 176.300 -0.454 0.000 1.076 103 M CA 2.293 57.264 55.300 -0.549 0.000 1.111 103 M CB -0.038 31.916 32.600 -1.077 0.000 1.291 103 M HN 0.631 nan 8.290 nan 0.000 0.417 104 F N -0.587 119.374 119.950 0.019 0.000 2.629 104 F HA 0.683 5.210 4.527 -0.000 0.000 0.316 104 F C -0.760 175.040 175.800 -0.000 0.000 1.081 104 F CA -2.104 55.910 58.000 0.023 0.000 0.954 104 F CB 0.829 39.854 39.000 0.042 0.000 1.337 104 F HN 0.119 nan 8.300 nan 0.000 0.474 105 E N 0.320 120.656 120.200 0.227 0.000 2.356 105 E HA 0.661 5.011 4.350 -0.000 0.000 0.275 105 E C -1.825 174.694 176.600 -0.136 0.000 0.904 105 E CA -1.231 55.193 56.400 0.040 0.000 0.757 105 E CB 2.687 32.362 29.700 -0.042 0.000 1.232 105 E HN 0.714 nan 8.360 nan 0.000 0.442 106 V N -1.141 118.714 119.914 -0.099 0.000 2.581 106 V HA 0.966 5.086 4.120 -0.000 0.000 0.303 106 V C -0.227 175.725 176.094 -0.237 0.000 1.041 106 V CA -0.376 61.843 62.300 -0.135 0.000 0.907 106 V CB 0.949 32.874 31.823 0.171 0.000 0.994 106 V HN 0.997 nan 8.190 nan 0.000 0.442 107 A N 2.285 124.899 122.820 -0.343 0.000 2.486 107 A HA 0.924 5.244 4.320 -0.000 0.000 0.289 107 A C 0.899 178.362 177.584 -0.203 0.000 1.176 107 A CA -0.435 51.434 52.037 -0.281 0.000 0.757 107 A CB 0.994 19.805 19.000 -0.316 0.000 1.337 107 A HN 2.700 nan 8.150 nan 0.000 0.423 108 G N -1.439 107.268 108.800 -0.156 0.000 2.305 108 G HA2 0.084 4.044 3.960 -0.000 0.000 0.287 108 G HA3 0.084 4.044 3.960 -0.000 0.000 0.287 108 G C -0.073 174.717 174.900 -0.185 0.000 1.036 108 G CA 0.611 45.630 45.100 -0.135 0.000 0.887 108 G HN 1.678 nan 8.290 nan 0.000 0.505 109 V N -1.407 118.405 119.914 -0.171 0.000 3.147 109 V HA 0.720 4.840 4.120 -0.000 0.000 0.306 109 V C 0.669 176.743 176.094 -0.033 0.000 1.209 109 V CA -0.376 61.814 62.300 -0.182 0.000 1.023 109 V CB 1.735 33.315 31.823 -0.404 0.000 1.059 109 V HN 0.682 nan 8.190 nan 0.000 0.435 110 T N 0.086 114.633 114.554 -0.012 0.000 2.946 110 T HA 0.023 4.373 4.350 -0.000 0.000 0.311 110 T C 1.170 175.929 174.700 0.098 0.000 1.063 110 T CA 1.011 63.139 62.100 0.047 0.000 1.139 110 T CB 0.612 69.499 68.868 0.033 0.000 0.994 110 T HN 1.000 nan 8.240 nan 0.000 0.547 111 E N 2.405 122.689 120.200 0.140 0.000 2.118 111 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 111 E C 1.732 178.291 176.600 -0.069 0.000 0.992 111 E CA 1.898 58.324 56.400 0.043 0.000 0.804 111 E CB -0.165 29.558 29.700 0.038 0.000 0.741 111 E HN 0.901 nan 8.360 nan 0.000 0.458 112 E N 0.631 120.826 120.200 -0.009 0.000 2.065 112 E HA -0.310 4.040 4.350 -0.000 0.000 0.201 112 E C 2.119 178.717 176.600 -0.004 0.000 1.016 112 E CA 2.387 58.783 56.400 -0.006 0.000 0.818 112 E CB -0.200 29.515 29.700 0.024 0.000 0.749 112 E HN 0.427 nan 8.360 nan 0.000 0.453 113 Q N -0.207 119.614 119.800 0.034 0.000 1.994 113 Q HA -0.066 4.274 4.340 -0.000 0.000 0.198 113 Q C 2.408 178.386 176.000 -0.037 0.000 0.976 113 Q CA 1.250 57.080 55.803 0.045 0.000 0.828 113 Q CB -0.365 28.480 28.738 0.178 0.000 0.894 113 Q HN 0.449 nan 8.270 nan 0.000 0.432 114 A N 1.266 124.118 122.820 0.052 0.000 1.915 114 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 114 A C 2.098 179.606 177.584 -0.126 0.000 1.198 114 A CA 1.915 53.983 52.037 0.052 0.000 0.647 114 A CB -0.641 18.451 19.000 0.152 0.000 0.825 114 A HN 0.294 nan 8.150 nan 0.000 0.456 115 M N -1.176 118.295 119.600 -0.215 0.000 2.073 115 M HA -0.181 4.299 4.480 -0.000 0.000 0.258 115 M C 2.086 178.295 176.300 -0.151 0.000 1.070 115 M CA 2.309 57.484 55.300 -0.208 0.000 1.103 115 M CB -1.325 31.158 32.600 -0.195 0.000 1.321 115 M HN 0.664 nan 8.290 nan 0.000 0.405 116 E N 0.177 120.289 120.200 -0.147 0.000 2.028 116 E HA -0.007 4.343 4.350 -0.000 0.000 0.190 116 E C 1.949 178.402 176.600 -0.245 0.000 0.984 116 E CA 1.668 57.986 56.400 -0.137 0.000 0.800 116 E CB -0.368 29.310 29.700 -0.038 0.000 0.758 116 E HN 0.337 nan 8.360 nan 0.000 0.448 117 A N 0.872 123.413 122.820 -0.465 0.000 1.940 117 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 117 A C 2.342 179.707 177.584 -0.365 0.000 1.190 117 A CA 1.911 53.567 52.037 -0.635 0.000 0.647 117 A CB -0.927 17.662 19.000 -0.687 0.000 0.821 117 A HN 0.389 nan 8.150 nan 0.000 0.457 118 L N -1.806 119.284 121.223 -0.222 0.000 2.095 118 L HA -0.088 4.252 4.340 -0.000 0.000 0.204 118 L C 2.752 179.557 176.870 -0.109 0.000 1.080 118 L CA 1.332 56.090 54.840 -0.137 0.000 0.759 118 L CB -0.441 41.588 42.059 -0.050 0.000 0.914 118 L HN 0.469 nan 8.230 nan 0.000 0.439 119 R N 0.737 121.163 120.500 -0.122 0.000 2.117 119 R HA -0.190 4.150 4.340 -0.000 0.000 0.243 119 R C 1.732 177.901 176.300 -0.219 0.000 1.143 119 R CA 1.315 57.338 56.100 -0.128 0.000 0.968 119 R CB -0.056 30.154 30.300 -0.150 0.000 0.863 119 R HN 0.236 nan 8.270 nan 0.000 0.444 120 I N 0.722 121.162 120.570 -0.216 0.000 3.528 120 I HA -0.043 4.127 4.170 -0.000 0.000 0.298 120 I C 1.617 177.660 176.117 -0.124 0.000 1.281 120 I CA 0.583 61.759 61.300 -0.207 0.000 1.269 120 I CB -1.336 36.581 38.000 -0.140 0.000 1.013 120 I HN 0.245 nan 8.210 nan 0.000 0.512 121 A N 0.849 123.619 122.820 -0.083 0.000 1.944 121 A HA 0.314 4.634 4.320 -0.000 0.000 0.209 121 A C 2.346 179.996 177.584 0.110 0.000 1.328 121 A CA 0.720 52.745 52.037 -0.021 0.000 0.693 121 A CB -1.176 17.793 19.000 -0.052 0.000 0.994 121 A HN 0.331 nan 8.150 nan 0.000 0.485 122 G N -0.878 108.012 108.800 0.149 0.000 2.549 122 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.222 122 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.222 122 G C 1.216 176.276 174.900 0.267 0.000 1.100 122 G CA 1.272 46.499 45.100 0.211 0.000 0.739 122 G HN 0.784 nan 8.290 nan 0.000 0.577 123 H N -0.827 118.256 119.070 0.021 0.000 2.563 123 H HA 0.136 4.692 4.556 -0.000 0.000 0.264 123 H C 1.701 177.039 175.328 0.015 0.000 0.957 123 H CA 0.278 56.334 56.048 0.013 0.000 1.173 123 H CB 0.529 30.293 29.762 0.004 0.000 1.420 123 H HN 0.186 nan 8.280 nan 0.000 0.551 124 K N 0.651 121.138 120.400 0.146 0.000 2.352 124 K HA 0.185 4.505 4.320 -0.000 0.000 0.194 124 K C 0.679 177.332 176.600 0.089 0.000 1.038 124 K CA 0.111 56.452 56.287 0.091 0.000 1.023 124 K CB 0.819 33.357 32.500 0.064 0.000 0.840 124 K HN 0.201 nan 8.250 nan 0.000 0.519 125 L N 2.586 123.874 121.223 0.109 0.000 2.399 125 L HA 0.189 4.529 4.340 -0.000 0.000 0.265 125 L C -1.154 175.745 176.870 0.049 0.000 1.089 125 L CA -1.495 53.401 54.840 0.093 0.000 0.802 125 L CB 0.698 42.830 42.059 0.121 0.000 1.180 125 L HN -0.135 nan 8.230 nan 0.000 0.454 126 P HA 0.076 nan 4.420 nan 0.000 0.245 126 P C 0.105 177.402 177.300 -0.005 0.000 1.203 126 P CA 0.619 63.721 63.100 0.004 0.000 0.792 126 P CB 0.427 32.127 31.700 0.000 0.000 0.997 127 I N -3.571 117.002 120.570 0.005 0.000 3.449 127 I HA 0.516 4.686 4.170 -0.000 0.000 0.294 127 I C -0.098 176.022 176.117 0.005 0.000 1.163 127 I CA -1.674 59.624 61.300 -0.003 0.000 1.010 127 I CB 1.093 39.090 38.000 -0.005 0.000 1.307 127 I HN -0.426 nan 8.210 nan 0.000 0.518 128 K N 1.538 121.939 120.400 0.002 0.000 2.172 128 K HA 0.406 4.726 4.320 -0.000 0.000 0.276 128 K C -0.418 176.197 176.600 0.025 0.000 1.013 128 K CA -0.362 55.932 56.287 0.011 0.000 0.913 128 K CB 1.665 34.167 32.500 0.003 0.000 1.055 128 K HN 0.859 nan 8.250 nan 0.000 0.461 129 T N -0.580 114.001 114.554 0.045 0.000 2.932 129 T HA 0.493 4.843 4.350 -0.000 0.000 0.289 129 T C -0.654 174.077 174.700 0.053 0.000 1.039 129 T CA -0.967 61.166 62.100 0.055 0.000 1.024 129 T CB 2.093 71.014 68.868 0.089 0.000 1.090 129 T HN 0.510 nan 8.240 nan 0.000 0.496 130 K N 1.692 122.124 120.400 0.053 0.000 2.422 130 K HA 0.653 4.973 4.320 -0.000 0.000 0.251 130 K C -1.126 175.508 176.600 0.058 0.000 0.933 130 K CA -1.009 55.309 56.287 0.052 0.000 0.798 130 K CB 1.623 34.154 32.500 0.052 0.000 1.238 130 K HN 0.712 nan 8.250 nan 0.000 0.428 131 I N 4.188 124.788 120.570 0.049 0.000 2.498 131 I HA 0.429 4.599 4.170 -0.000 0.000 0.301 131 I C -0.078 176.080 176.117 0.069 0.000 0.984 131 I CA -1.120 60.207 61.300 0.045 0.000 1.204 131 I CB 1.635 39.635 38.000 -0.001 0.000 1.362 131 I HN 0.434 nan 8.210 nan 0.000 0.471 132 V N 2.408 122.382 119.914 0.099 0.000 3.181 132 V HA 0.605 4.725 4.120 -0.000 0.000 0.308 132 V C -0.111 176.145 176.094 0.270 0.000 1.214 132 V CA -0.842 61.553 62.300 0.159 0.000 1.053 132 V CB 2.176 34.080 31.823 0.134 0.000 1.069 132 V HN 0.897 nan 8.190 nan 0.000 0.441 133 R N -0.072 120.622 120.500 0.323 0.000 1.805 133 R HA 0.557 4.897 4.340 -0.000 0.000 0.126 133 R C 0.897 177.297 176.300 0.167 0.000 2.041 133 R CA -0.272 56.045 56.100 0.362 0.000 1.762 133 R CB 0.521 31.042 30.300 0.367 0.000 1.390 133 R HN 0.704 nan 8.270 nan 0.000 0.488 134 R N 0.243 120.915 120.500 0.287 0.000 2.425 134 R HA 0.041 4.381 4.340 -0.000 0.000 0.299 134 R C 0.364 176.937 176.300 0.454 0.000 0.830 134 R CA 0.517 56.818 56.100 0.335 0.000 1.052 134 R CB 0.241 30.581 30.300 0.068 0.000 1.747 134 R HN 0.660 nan 8.270 nan 0.000 0.472 135 D N 1.830 122.396 120.400 0.276 0.000 1.861 135 D HA -0.266 4.375 4.640 -0.000 0.000 0.502 135 D C 0.910 177.165 176.300 -0.075 0.000 1.425 135 D CA 1.602 55.624 54.000 0.036 0.000 1.413 135 D CB -0.450 40.318 40.800 -0.055 0.000 2.158 135 D HN 0.073 nan 8.370 nan 0.000 0.664 136 A N -0.786 121.861 122.820 -0.289 0.000 2.346 136 A HA 0.104 4.424 4.320 -0.000 0.000 0.242 136 A C -0.014 177.415 177.584 -0.257 0.000 1.323 136 A CA -0.310 51.584 52.037 -0.238 0.000 0.940 136 A CB -1.175 17.692 19.000 -0.221 0.000 0.943 136 A HN 0.381 nan 8.150 nan 0.000 0.501 137 Y N 1.245 121.570 120.300 0.041 0.000 2.955 137 Y HA 0.186 4.736 4.550 0.000 0.000 0.386 137 Y C -0.414 175.458 175.900 -0.048 0.000 1.069 137 Y CA -1.261 56.865 58.100 0.043 0.000 1.764 137 Y CB -0.061 38.425 38.460 0.043 0.000 1.646 137 Y HN 0.382 nan 8.280 nan 0.000 0.486 138 D N 0.094 120.529 120.400 0.058 0.000 2.462 138 D HA 0.305 4.945 4.640 -0.000 0.000 0.245 138 D C -0.220 176.088 176.300 0.013 0.000 1.122 138 D CA -0.320 53.684 54.000 0.006 0.000 0.864 138 D CB 2.071 42.873 40.800 0.004 0.000 1.098 138 D HN 0.192 nan 8.370 nan 0.000 0.541 139 E N 0.000 120.193 120.200 -0.011 0.000 2.725 139 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 139 E CA 0.000 56.423 56.400 0.039 0.000 0.976 139 E CB 0.000 29.772 29.700 0.120 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440