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 1xnr_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.245 176.300 -0.092 0.000 2.045 5 D CA 0.000 53.910 54.000 -0.151 0.000 0.868 5 D CB 0.000 40.617 40.800 -0.306 0.000 0.688 6 F N 1.963 121.914 119.950 0.002 0.000 2.411 6 F HA 0.402 4.929 4.527 -0.000 0.000 0.350 6 F C 0.845 176.649 175.800 0.006 0.000 1.114 6 F CA -0.697 57.304 58.000 0.003 0.000 1.135 6 F CB 1.907 40.909 39.000 0.003 0.000 1.120 6 F HN -0.036 nan 8.300 nan 0.000 0.495 7 E N 4.006 124.341 120.200 0.226 0.000 2.242 7 E HA 0.237 4.587 4.350 0.000 0.000 0.275 7 E C -1.167 175.481 176.600 0.080 0.000 1.002 7 E CA -0.687 55.783 56.400 0.117 0.000 0.841 7 E CB 1.126 30.876 29.700 0.083 0.000 1.109 7 E HN 0.710 nan 8.360 nan 0.000 0.394 8 E N 3.282 123.513 120.200 0.053 0.000 2.216 8 E HA 0.394 4.744 4.350 0.000 0.000 0.260 8 E C -1.155 175.460 176.600 0.025 0.000 0.880 8 E CA -1.041 55.375 56.400 0.027 0.000 0.765 8 E CB 1.732 31.448 29.700 0.025 0.000 1.174 8 E HN 0.076 nan 8.360 nan 0.000 0.417 9 K N 2.739 123.150 120.400 0.019 0.000 2.123 9 K HA 0.380 4.700 4.320 0.000 0.000 0.259 9 K C -0.805 175.809 176.600 0.023 0.000 0.960 9 K CA -0.826 55.473 56.287 0.020 0.000 0.872 9 K CB 1.545 34.054 32.500 0.015 0.000 1.079 9 K HN 0.635 nan 8.250 nan 0.000 0.440 10 M N 7.338 126.954 119.600 0.026 0.000 2.047 10 M HA 0.167 4.647 4.480 0.000 0.000 0.342 10 M C -0.038 176.281 176.300 0.032 0.000 1.058 10 M CA -0.493 54.829 55.300 0.036 0.000 0.991 10 M CB 0.538 33.161 32.600 0.037 0.000 1.474 10 M HN 0.701 nan 8.290 nan 0.000 0.419 11 I N 4.736 125.325 120.570 0.031 0.000 2.069 11 I HA -0.173 3.997 4.170 0.000 0.000 0.237 11 I C 0.957 177.087 176.117 0.021 0.000 1.053 11 I CA 1.318 62.627 61.300 0.014 0.000 1.311 11 I CB -0.855 37.142 38.000 -0.005 0.000 1.030 11 I HN 0.671 nan 8.210 nan 0.000 0.398 12 L N -0.964 120.289 121.223 0.050 0.000 2.794 12 L HA 0.506 4.846 4.340 0.000 0.000 0.261 12 L C -1.406 175.529 176.870 0.108 0.000 0.989 12 L CA -1.218 53.657 54.840 0.059 0.000 0.900 12 L CB 1.279 43.358 42.059 0.033 0.000 1.473 12 L HN 0.090 nan 8.230 nan 0.000 0.414 13 I N 0.245 120.877 120.570 0.102 0.000 2.689 13 I HA 0.918 5.088 4.170 0.000 0.000 0.299 13 I C -0.211 175.982 176.117 0.127 0.000 1.059 13 I CA -0.711 60.672 61.300 0.139 0.000 1.055 13 I CB 2.017 40.096 38.000 0.133 0.000 1.243 13 I HN 0.879 nan 8.210 nan 0.000 0.425 14 R N 3.369 123.952 120.500 0.138 0.000 2.698 14 R HA 0.631 4.971 4.340 0.000 0.000 0.275 14 R C -0.097 176.176 176.300 -0.046 0.000 1.001 14 R CA -0.988 55.144 56.100 0.054 0.000 0.896 14 R CB 2.043 32.374 30.300 0.053 0.000 1.218 14 R HN 0.675 nan 8.270 nan 0.000 0.462 15 R N 1.003 121.379 120.500 -0.206 0.000 2.048 15 R HA -0.007 4.333 4.340 0.000 0.000 0.224 15 R C -0.246 175.780 176.300 -0.456 0.000 1.163 15 R CA 2.313 58.065 56.100 -0.580 0.000 0.956 15 R CB -0.328 29.605 30.300 -0.612 0.000 0.849 15 R HN 1.063 nan 8.270 nan 0.000 0.435 16 T N -2.194 112.205 114.554 -0.259 0.000 0.541 16 T HA -0.098 4.252 4.350 0.000 0.000 0.774 16 T C -0.704 173.958 174.700 -0.062 0.000 0.992 16 T CA 0.371 62.395 62.100 -0.127 0.000 4.077 16 T CB -1.096 67.731 68.868 -0.068 0.000 2.303 16 T HN 0.756 nan 8.240 nan 0.000 0.398 17 A N 2.028 124.876 122.820 0.047 0.000 2.597 17 A HA 0.855 5.175 4.320 0.000 0.000 0.292 17 A C -0.201 177.430 177.584 0.077 0.000 1.057 17 A CA -0.269 51.868 52.037 0.166 0.000 0.674 17 A CB 1.396 20.631 19.000 0.393 0.000 1.278 17 A HN 1.680 nan 8.150 nan 0.000 0.416 18 R N 0.287 120.814 120.500 0.045 0.000 2.939 18 R HA 0.905 5.245 4.340 0.000 0.000 0.254 18 R C -1.099 175.195 176.300 -0.010 0.000 1.123 18 R CA -0.849 55.259 56.100 0.013 0.000 1.020 18 R CB 1.071 31.372 30.300 0.003 0.000 1.206 18 R HN 0.514 nan 8.270 nan 0.000 0.491 19 M N 1.536 121.128 119.600 -0.013 0.000 2.311 19 M HA 0.403 4.883 4.480 0.000 0.000 0.325 19 M C -0.961 175.322 176.300 -0.030 0.000 1.061 19 M CA -0.657 54.629 55.300 -0.024 0.000 0.957 19 M CB 1.863 34.457 32.600 -0.010 0.000 1.646 19 M HN 0.653 nan 8.290 nan 0.000 0.434 20 Q N 0.667 120.441 119.800 -0.043 0.000 2.544 20 Q HA 0.760 5.100 4.340 0.000 0.000 0.291 20 Q C -0.658 175.320 176.000 -0.037 0.000 1.068 20 Q CA -0.695 55.085 55.803 -0.039 0.000 0.785 20 Q CB 2.084 30.793 28.738 -0.048 0.000 1.481 20 Q HN 0.849 nan 8.270 nan 0.000 0.430 21 A N -0.197 122.606 122.820 -0.029 0.000 2.475 21 A HA 0.412 4.732 4.320 0.000 0.000 0.239 21 A C 1.267 178.831 177.584 -0.033 0.000 1.087 21 A CA 1.250 53.272 52.037 -0.026 0.000 0.779 21 A CB -0.739 18.249 19.000 -0.021 0.000 1.036 21 A HN 1.113 nan 8.150 nan 0.000 0.506 22 G N -0.536 108.247 108.800 -0.028 0.000 2.693 22 G HA2 0.094 4.054 3.960 0.000 0.000 0.240 22 G HA3 0.094 4.054 3.960 0.000 0.000 0.240 22 G C 1.466 176.339 174.900 -0.044 0.000 1.102 22 G CA 1.579 46.659 45.100 -0.032 0.000 0.694 22 G HN 2.783 nan 8.290 nan 0.000 0.531 23 G N -1.675 107.090 108.800 -0.059 0.000 2.335 23 G HA2 0.563 4.523 3.960 0.000 0.000 0.291 23 G HA3 0.563 4.523 3.960 0.000 0.000 0.291 23 G C -0.784 174.044 174.900 -0.119 0.000 1.261 23 G CA -0.181 44.869 45.100 -0.083 0.000 0.871 23 G HN 0.633 nan 8.290 nan 0.000 0.491 24 R N -0.143 120.244 120.500 -0.188 0.000 2.500 24 R HA 0.688 5.028 4.340 0.000 0.000 0.275 24 R C -0.677 175.339 176.300 -0.473 0.000 1.051 24 R CA -0.633 55.309 56.100 -0.263 0.000 1.088 24 R CB 0.868 31.030 30.300 -0.230 0.000 1.063 24 R HN 0.218 nan 8.270 nan 0.000 0.511 25 R N 2.544 122.826 120.500 -0.362 0.000 2.472 25 R HA 0.252 4.592 4.340 0.000 0.000 0.294 25 R C -0.729 175.482 176.300 -0.148 0.000 1.243 25 R CA -0.451 55.460 56.100 -0.315 0.000 1.023 25 R CB 0.461 30.678 30.300 -0.138 0.000 1.157 25 R HN 0.539 nan 8.270 nan 0.000 0.530 26 F N 2.081 122.002 119.950 -0.048 0.000 2.490 26 F HA 0.343 4.870 4.527 0.000 0.000 0.336 26 F C 1.461 177.186 175.800 -0.124 0.000 1.178 26 F CA -0.125 57.796 58.000 -0.132 0.000 1.301 26 F CB 0.830 39.737 39.000 -0.156 0.000 1.175 26 F HN 0.119 nan 8.300 nan 0.000 0.593 27 R N 0.481 120.934 120.500 -0.079 0.000 2.906 27 R HA 0.663 5.003 4.340 0.000 0.000 0.258 27 R C -1.965 174.099 176.300 -0.394 0.000 1.156 27 R CA -1.140 54.933 56.100 -0.044 0.000 0.996 27 R CB 2.021 32.331 30.300 0.017 0.000 1.259 27 R HN 0.445 nan 8.270 nan 0.000 0.462 28 F N -0.884 119.071 119.950 0.009 0.000 2.596 28 F HA 0.539 5.066 4.527 -0.000 0.000 0.311 28 F C 0.097 175.848 175.800 -0.082 0.000 1.116 28 F CA -0.655 57.333 58.000 -0.020 0.000 0.957 28 F CB 2.621 41.613 39.000 -0.012 0.000 1.250 28 F HN 0.581 nan 8.300 nan 0.000 0.444 29 G N 0.882 109.724 108.800 0.069 0.000 2.542 29 G HA2 0.771 4.731 3.960 0.000 0.000 0.311 29 G HA3 0.771 4.731 3.960 0.000 0.000 0.311 29 G C -1.898 172.984 174.900 -0.030 0.000 1.298 29 G CA -0.964 44.017 45.100 -0.199 0.000 0.973 29 G HN 0.872 nan 8.290 nan 0.000 0.487 30 A N 2.135 124.877 122.820 -0.129 0.000 2.374 30 A HA 0.728 5.048 4.320 0.000 0.000 0.305 30 A C -0.845 176.918 177.584 0.299 0.000 1.053 30 A CA -0.554 51.554 52.037 0.119 0.000 0.726 30 A CB 1.466 20.510 19.000 0.073 0.000 1.229 30 A HN 0.706 nan 8.150 nan 0.000 0.431 31 L N 3.421 124.872 121.223 0.381 0.000 2.264 31 L HA 0.589 4.929 4.340 0.000 0.000 0.289 31 L C -1.165 175.806 176.870 0.169 0.000 1.044 31 L CA -0.529 54.519 54.840 0.346 0.000 0.807 31 L CB 1.358 43.480 42.059 0.104 0.000 1.192 31 L HN 0.497 nan 8.230 nan 0.000 0.425 32 V N 5.273 125.280 119.914 0.155 0.000 2.588 32 V HA 0.398 4.518 4.120 0.000 0.000 0.304 32 V C -0.254 175.872 176.094 0.054 0.000 1.042 32 V CA -0.627 61.726 62.300 0.088 0.000 0.877 32 V CB 2.410 34.284 31.823 0.085 0.000 0.996 32 V HN 0.396 nan 8.190 nan 0.000 0.425 33 V N 5.401 125.329 119.914 0.023 0.000 2.398 33 V HA 0.596 4.716 4.120 0.000 0.000 0.286 33 V C -0.255 175.825 176.094 -0.024 0.000 1.026 33 V CA -0.590 61.707 62.300 -0.004 0.000 0.868 33 V CB 1.811 33.631 31.823 -0.005 0.000 0.982 33 V HN 0.568 nan 8.190 nan 0.000 0.443 34 V N 3.818 123.689 119.914 -0.071 0.000 2.709 34 V HA 1.014 5.134 4.120 0.000 0.000 0.308 34 V C 0.180 176.181 176.094 -0.154 0.000 1.062 34 V CA 0.386 62.614 62.300 -0.119 0.000 0.901 34 V CB 1.940 33.635 31.823 -0.213 0.000 1.003 34 V HN 1.089 nan 8.190 nan 0.000 0.425 35 G N 3.365 112.140 108.800 -0.041 0.000 2.623 35 G HA2 0.482 4.442 3.960 0.000 0.000 0.290 35 G HA3 0.482 4.442 3.960 0.000 0.000 0.290 35 G C -0.643 174.421 174.900 0.274 0.000 1.437 35 G CA 0.164 45.306 45.100 0.071 0.000 0.798 35 G HN 0.708 nan 8.290 nan 0.000 0.488 36 D N -1.537 119.053 120.400 0.318 0.000 2.369 36 D HA 0.078 4.718 4.640 0.000 0.000 0.211 36 D C 1.109 177.468 176.300 0.099 0.000 1.077 36 D CA -0.475 53.655 54.000 0.217 0.000 0.842 36 D CB 0.184 41.065 40.800 0.134 0.000 0.947 36 D HN 0.544 nan 8.370 nan 0.000 0.509 37 R N -0.954 119.598 120.500 0.085 0.000 3.776 37 R HA -0.207 4.133 4.340 0.000 0.000 0.312 37 R C -0.157 176.164 176.300 0.035 0.000 1.181 37 R CA 1.010 57.139 56.100 0.048 0.000 0.836 37 R CB -2.304 28.019 30.300 0.038 0.000 1.324 37 R HN 0.403 nan 8.270 nan 0.000 0.501 38 Q N -1.012 118.813 119.800 0.042 0.000 2.781 38 Q HA 0.280 4.620 4.340 0.000 0.000 0.316 38 Q C 0.521 176.539 176.000 0.029 0.000 0.768 38 Q CA 0.575 56.393 55.803 0.025 0.000 1.035 38 Q CB 0.986 29.732 28.738 0.013 0.000 1.466 38 Q HN 0.450 nan 8.270 nan 0.000 0.379 39 G N 1.445 110.263 108.800 0.030 0.000 2.175 39 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 39 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 39 G C -0.066 174.859 174.900 0.041 0.000 0.982 39 G CA -0.128 44.988 45.100 0.025 0.000 0.641 39 G HN 0.346 nan 8.290 nan 0.000 0.527 40 R N 0.077 120.622 120.500 0.074 0.000 2.388 40 R HA 0.591 4.931 4.340 0.000 0.000 0.314 40 R C -0.547 175.800 176.300 0.079 0.000 0.959 40 R CA -0.517 55.644 56.100 0.101 0.000 0.851 40 R CB 2.348 32.770 30.300 0.203 0.000 1.168 40 R HN 0.202 nan 8.270 nan 0.000 0.472 41 V N 0.323 120.246 119.914 0.015 0.000 2.914 41 V HA 0.873 4.993 4.120 0.000 0.000 0.314 41 V C 0.294 176.346 176.094 -0.071 0.000 1.084 41 V CA -1.074 61.209 62.300 -0.028 0.000 0.963 41 V CB 2.189 34.001 31.823 -0.018 0.000 1.025 41 V HN 0.860 nan 8.190 nan 0.000 0.432 42 G N 1.711 110.444 108.800 -0.111 0.000 2.682 42 G HA2 0.678 4.638 3.960 0.000 0.000 0.300 42 G HA3 0.678 4.638 3.960 0.000 0.000 0.300 42 G C -1.818 173.041 174.900 -0.069 0.000 1.391 42 G CA -0.608 44.423 45.100 -0.115 0.000 0.990 42 G HN 0.678 nan 8.290 nan 0.000 0.501 43 L N 1.337 122.544 121.223 -0.027 0.000 2.346 43 L HA 0.841 5.181 4.340 0.000 0.000 0.276 43 L C 0.230 177.149 176.870 0.082 0.000 1.006 43 L CA -0.755 54.105 54.840 0.033 0.000 0.817 43 L CB 2.069 44.169 42.059 0.069 0.000 1.272 43 L HN 0.727 nan 8.230 nan 0.000 0.421 44 G N 2.755 111.634 108.800 0.132 0.000 2.701 44 G HA2 0.489 4.449 3.960 0.000 0.000 0.300 44 G HA3 0.489 4.449 3.960 0.000 0.000 0.300 44 G C -2.084 172.996 174.900 0.300 0.000 1.410 44 G CA -0.274 44.947 45.100 0.201 0.000 1.014 44 G HN 0.299 nan 8.290 nan 0.000 0.509 45 F N 2.736 122.731 119.950 0.074 0.000 2.382 45 F HA 0.692 5.219 4.527 0.000 0.000 0.361 45 F C 0.353 176.156 175.800 0.006 0.000 1.109 45 F CA -1.402 56.626 58.000 0.045 0.000 1.031 45 F CB 1.683 40.719 39.000 0.060 0.000 1.234 45 F HN 0.578 nan 8.300 nan 0.000 0.445 46 G N 4.770 113.448 108.800 -0.204 0.000 2.417 46 G HA2 0.560 4.520 3.960 0.000 0.000 0.320 46 G HA3 0.560 4.520 3.960 0.000 0.000 0.320 46 G C -1.350 173.382 174.900 -0.280 0.000 1.204 46 G CA -0.722 44.313 45.100 -0.109 0.000 0.923 46 G HN 0.442 nan 8.290 nan 0.000 0.466 47 K N 0.575 120.849 120.400 -0.210 0.000 2.292 47 K HA 0.802 5.122 4.320 0.000 0.000 0.257 47 K C -0.184 176.416 176.600 -0.000 0.000 0.940 47 K CA -0.206 55.991 56.287 -0.149 0.000 0.811 47 K CB 2.299 34.692 32.500 -0.179 0.000 1.120 47 K HN 0.793 nan 8.250 nan 0.000 0.428 48 A N 2.747 125.603 122.820 0.060 0.000 2.608 48 A HA 0.498 4.818 4.320 0.000 0.000 0.292 48 A C -2.302 175.384 177.584 0.171 0.000 1.066 48 A CA -1.211 50.878 52.037 0.087 0.000 0.676 48 A CB 0.811 19.842 19.000 0.051 0.000 1.277 48 A HN 0.493 nan 8.150 nan 0.000 0.413 49 P HA -0.097 nan 4.420 nan 0.000 0.219 49 P C 0.211 177.631 177.300 0.201 0.000 1.144 49 P CA 1.685 64.910 63.100 0.208 0.000 0.806 49 P CB 0.351 32.118 31.700 0.113 0.000 0.771 50 E N -1.952 118.252 120.200 0.007 0.000 2.308 50 E HA 0.249 4.599 4.350 0.000 0.000 0.275 50 E C 0.844 177.226 176.600 -0.362 0.000 0.890 50 E CA -0.681 55.546 56.400 -0.289 0.000 0.754 50 E CB 1.346 30.940 29.700 -0.178 0.000 1.207 50 E HN -0.400 nan 8.360 nan 0.000 0.426 51 V N 5.575 125.073 119.914 -0.694 0.000 2.233 51 V HA -0.281 3.839 4.120 0.000 0.000 0.256 51 V C -1.173 174.819 176.094 -0.171 0.000 1.069 51 V CA 2.824 64.894 62.300 -0.383 0.000 1.054 51 V CB -1.298 30.312 31.823 -0.355 0.000 0.664 51 V HN 0.705 nan 8.190 nan 0.000 0.453 52 P HA -0.185 nan 4.420 nan 0.000 0.209 52 P C 1.795 179.060 177.300 -0.059 0.000 1.167 52 P CA 1.595 64.643 63.100 -0.085 0.000 0.941 52 P CB -0.222 31.428 31.700 -0.083 0.000 0.787 53 L N -1.015 120.172 121.223 -0.060 0.000 2.089 53 L HA -0.258 4.082 4.340 0.000 0.000 0.213 53 L C 2.458 179.320 176.870 -0.013 0.000 1.079 53 L CA 2.423 57.241 54.840 -0.037 0.000 0.758 53 L CB -1.966 40.075 42.059 -0.031 0.000 0.891 53 L HN -0.043 nan 8.230 nan 0.000 0.433 54 A N -0.336 122.473 122.820 -0.019 0.000 1.841 54 A HA -0.181 4.139 4.320 0.000 0.000 0.216 54 A C 2.352 179.950 177.584 0.023 0.000 1.199 54 A CA 2.377 54.419 52.037 0.009 0.000 0.621 54 A CB -1.168 17.840 19.000 0.014 0.000 0.835 54 A HN 0.193 nan 8.150 nan 0.000 0.445 55 V N -0.347 119.573 119.914 0.011 0.000 2.287 55 V HA -0.307 3.813 4.120 0.000 0.000 0.248 55 V C 2.709 178.830 176.094 0.044 0.000 1.053 55 V CA 2.276 64.595 62.300 0.031 0.000 1.027 55 V CB -1.128 30.704 31.823 0.014 0.000 0.646 55 V HN 0.509 nan 8.190 nan 0.000 0.447 56 Q N 0.282 120.096 119.800 0.023 0.000 2.061 56 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 56 Q C 2.295 178.325 176.000 0.050 0.000 0.984 56 Q CA 1.768 57.586 55.803 0.025 0.000 0.846 56 Q CB -0.568 28.165 28.738 -0.008 0.000 0.902 56 Q HN 0.606 nan 8.270 nan 0.000 0.421 57 K N -0.361 120.067 120.400 0.046 0.000 2.063 57 K HA -0.141 4.179 4.320 0.000 0.000 0.208 57 K C 1.887 178.639 176.600 0.253 0.000 1.048 57 K CA 1.128 57.461 56.287 0.077 0.000 0.928 57 K CB -0.142 32.438 32.500 0.133 0.000 0.713 57 K HN 0.202 nan 8.250 nan 0.000 0.442 58 A N 0.860 123.819 122.820 0.232 0.000 1.859 58 A HA -0.158 4.162 4.320 0.000 0.000 0.217 58 A C 2.344 180.058 177.584 0.218 0.000 1.198 58 A CA 2.245 54.436 52.037 0.257 0.000 0.629 58 A CB -1.542 17.547 19.000 0.149 0.000 0.830 58 A HN 0.519 nan 8.150 nan 0.000 0.446 59 G N -1.484 107.393 108.800 0.128 0.000 2.553 59 G HA2 -0.366 3.594 3.960 0.000 0.000 0.218 59 G HA3 -0.366 3.594 3.960 0.000 0.000 0.218 59 G C 1.529 176.463 174.900 0.057 0.000 1.195 59 G CA 1.580 46.723 45.100 0.072 0.000 0.779 59 G HN 0.654 nan 8.290 nan 0.000 0.577 60 Y N 0.802 121.067 120.300 -0.058 0.000 2.062 60 Y HA -0.334 4.216 4.550 0.000 0.000 0.276 60 Y C 2.663 178.495 175.900 -0.113 0.000 1.189 60 Y CA 2.233 60.253 58.100 -0.134 0.000 1.130 60 Y CB -0.658 37.644 38.460 -0.263 0.000 0.959 60 Y HN 0.291 nan 8.280 nan 0.000 0.499 61 Y N -0.238 120.031 120.300 -0.051 0.000 2.224 61 Y HA -0.151 4.399 4.550 0.000 0.000 0.289 61 Y C 2.681 178.496 175.900 -0.142 0.000 1.146 61 Y CA 1.060 59.084 58.100 -0.127 0.000 1.182 61 Y CB -1.273 37.215 38.460 0.048 0.000 0.983 61 Y HN 0.288 nan 8.280 nan 0.000 0.524 62 A N 0.809 123.669 122.820 0.066 0.000 1.849 62 A HA -0.269 4.051 4.320 0.000 0.000 0.217 62 A C 2.197 179.696 177.584 -0.141 0.000 1.202 62 A CA 2.103 54.127 52.037 -0.022 0.000 0.629 62 A CB -0.800 18.182 19.000 -0.030 0.000 0.834 62 A HN 0.445 nan 8.150 nan 0.000 0.447 63 R N -0.868 119.500 120.500 -0.219 0.000 2.355 63 R HA -0.054 4.286 4.340 0.000 0.000 0.219 63 R C 1.769 177.938 176.300 -0.219 0.000 1.107 63 R CA 0.789 56.713 56.100 -0.294 0.000 1.021 63 R CB -0.168 29.982 30.300 -0.251 0.000 0.852 63 R HN 0.379 nan 8.270 nan 0.000 0.475 64 R N -0.045 120.330 120.500 -0.208 0.000 2.223 64 R HA 0.045 4.385 4.340 0.000 0.000 0.198 64 R C 0.312 176.557 176.300 -0.091 0.000 0.984 64 R CA 0.366 56.366 56.100 -0.168 0.000 1.018 64 R CB -0.186 29.991 30.300 -0.206 0.000 0.945 64 R HN 0.067 nan 8.270 nan 0.000 0.479 65 N N 1.021 119.673 118.700 -0.081 0.000 2.800 65 N HA 0.130 4.870 4.740 0.000 0.000 0.240 65 N C -0.909 174.557 175.510 -0.074 0.000 1.096 65 N CA -0.047 52.965 53.050 -0.064 0.000 0.877 65 N CB 0.402 38.858 38.487 -0.053 0.000 1.138 65 N HN -0.199 nan 8.380 nan 0.000 0.509 66 M N 2.108 121.669 119.600 -0.064 0.000 2.300 66 M HA 0.432 4.912 4.480 0.000 0.000 0.348 66 M C -0.645 175.636 176.300 -0.031 0.000 1.151 66 M CA -0.963 54.304 55.300 -0.055 0.000 1.046 66 M CB 1.484 34.064 32.600 -0.033 0.000 1.647 66 M HN 0.016 nan 8.290 nan 0.000 0.451 67 V N 2.168 122.066 119.914 -0.027 0.000 2.555 67 V HA 0.305 4.425 4.120 0.000 0.000 0.302 67 V C -0.275 175.817 176.094 -0.003 0.000 1.038 67 V CA -0.705 61.584 62.300 -0.017 0.000 0.887 67 V CB 2.079 33.887 31.823 -0.025 0.000 0.991 67 V HN 0.797 nan 8.190 nan 0.000 0.434 68 E N 3.723 123.923 120.200 0.001 0.000 1.993 68 E HA 0.345 4.695 4.350 0.000 0.000 0.271 68 E C -0.757 175.841 176.600 -0.003 0.000 1.008 68 E CA -0.284 56.121 56.400 0.008 0.000 0.814 68 E CB 0.940 30.646 29.700 0.010 0.000 1.098 68 E HN 0.447 nan 8.360 nan 0.000 0.407 69 V N 7.222 127.134 119.914 -0.003 0.000 2.446 69 V HA 0.159 4.279 4.120 0.000 0.000 0.276 69 V C -1.873 174.209 176.094 -0.019 0.000 1.030 69 V CA -1.244 61.046 62.300 -0.015 0.000 1.033 69 V CB 0.805 32.621 31.823 -0.013 0.000 0.993 69 V HN 0.686 nan 8.190 nan 0.000 0.477 70 P HA 0.239 nan 4.420 nan 0.000 0.230 70 P C 0.008 177.284 177.300 -0.039 0.000 1.791 70 P CA -0.115 62.964 63.100 -0.035 0.000 1.020 70 P CB -0.014 31.656 31.700 -0.050 0.000 1.977 71 L N 1.007 122.214 121.223 -0.025 0.000 2.492 71 L HA 0.040 4.380 4.340 0.000 0.000 0.280 71 L C 1.142 178.000 176.870 -0.021 0.000 1.240 71 L CA 0.717 55.543 54.840 -0.023 0.000 0.831 71 L CB 0.160 42.212 42.059 -0.012 0.000 1.100 71 L HN 0.246 nan 8.230 nan 0.000 0.505 72 Q N 3.074 122.863 119.800 -0.018 0.000 3.557 72 Q HA 0.152 4.492 4.340 0.000 0.000 0.264 72 Q C -0.728 175.267 176.000 -0.008 0.000 0.850 72 Q CA -0.159 55.636 55.803 -0.013 0.000 0.833 72 Q CB 0.685 29.413 28.738 -0.015 0.000 1.505 72 Q HN 0.762 nan 8.270 nan 0.000 0.402 73 N N 0.186 118.882 118.700 -0.006 0.000 2.929 73 N HA -0.196 4.544 4.740 0.000 0.000 0.246 73 N C 0.564 176.071 175.510 -0.003 0.000 1.111 73 N CA 0.378 53.426 53.050 -0.004 0.000 0.679 73 N CB -0.725 37.761 38.487 -0.002 0.000 1.008 73 N HN 0.877 nan 8.380 nan 0.000 0.559 74 G N -1.255 107.542 108.800 -0.004 0.000 2.234 74 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 74 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 74 G C 0.224 175.120 174.900 -0.006 0.000 0.987 74 G CA 1.199 46.297 45.100 -0.003 0.000 0.625 74 G HN 0.672 nan 8.290 nan 0.000 0.532 75 T N -0.420 114.129 114.554 -0.009 0.000 2.883 75 T HA 0.703 5.053 4.350 0.000 0.000 0.284 75 T C -0.427 174.259 174.700 -0.023 0.000 1.041 75 T CA -0.521 61.572 62.100 -0.012 0.000 1.007 75 T CB 1.067 69.931 68.868 -0.006 0.000 1.220 75 T HN 0.254 nan 8.240 nan 0.000 0.552 76 I N 3.281 123.832 120.570 -0.030 0.000 2.499 76 I HA 0.330 4.500 4.170 0.000 0.000 0.296 76 I C -1.076 174.996 176.117 -0.075 0.000 0.992 76 I CA -2.246 59.017 61.300 -0.063 0.000 1.297 76 I CB 1.439 39.400 38.000 -0.065 0.000 1.410 76 I HN 0.464 nan 8.210 nan 0.000 0.507 77 P HA -0.148 nan 4.420 nan 0.000 0.218 77 P C -0.524 176.745 177.300 -0.051 0.000 1.146 77 P CA 1.708 64.733 63.100 -0.124 0.000 0.813 77 P CB -0.032 31.550 31.700 -0.196 0.000 0.778 78 H N -4.236 114.836 119.070 0.004 0.000 2.904 78 H HA 0.515 5.071 4.556 0.000 0.000 0.290 78 H C -1.134 174.197 175.328 0.004 0.000 1.437 78 H CA -1.247 54.803 56.048 0.004 0.000 1.147 78 H CB -0.444 29.320 29.762 0.004 0.000 1.824 78 H HN -0.325 nan 8.280 nan 0.000 0.505 79 E N 0.538 120.920 120.200 0.304 0.000 2.354 79 E HA 0.510 4.860 4.350 0.000 0.000 0.269 79 E C -0.419 176.314 176.600 0.222 0.000 1.036 79 E CA -0.258 56.254 56.400 0.186 0.000 0.876 79 E CB 0.504 30.251 29.700 0.079 0.000 1.009 79 E HN 0.578 nan 8.360 nan 0.000 0.416 80 I N -1.378 119.279 120.570 0.145 0.000 2.775 80 I HA 0.415 4.585 4.170 0.000 0.000 0.295 80 I C -0.842 175.314 176.117 0.065 0.000 1.287 80 I CA -0.924 60.444 61.300 0.113 0.000 1.029 80 I CB 2.003 40.093 38.000 0.150 0.000 1.282 80 I HN 0.315 nan 8.210 nan 0.000 0.426 81 E N 3.375 123.605 120.200 0.049 0.000 2.218 81 E HA 0.736 5.086 4.350 0.000 0.000 0.263 81 E C -1.461 175.166 176.600 0.044 0.000 0.879 81 E CA -0.838 55.585 56.400 0.039 0.000 0.762 81 E CB 2.965 32.681 29.700 0.027 0.000 1.166 81 E HN 0.423 nan 8.360 nan 0.000 0.415 82 V N 2.901 122.846 119.914 0.052 0.000 2.680 82 V HA 0.272 4.392 4.120 0.000 0.000 0.309 82 V C -0.500 175.643 176.094 0.081 0.000 1.052 82 V CA -0.701 61.639 62.300 0.067 0.000 0.908 82 V CB 2.086 33.953 31.823 0.073 0.000 1.001 82 V HN 0.644 nan 8.190 nan 0.000 0.431 83 E N 3.474 123.727 120.200 0.089 0.000 2.129 83 E HA 0.402 4.752 4.350 0.000 0.000 0.268 83 E C -1.613 175.077 176.600 0.150 0.000 0.900 83 E CA -0.387 56.068 56.400 0.091 0.000 0.755 83 E CB 1.967 31.692 29.700 0.042 0.000 1.117 83 E HN 0.503 nan 8.360 nan 0.000 0.410 84 F N 3.335 123.294 119.950 0.016 0.000 2.403 84 F HA 0.480 5.007 4.527 -0.000 0.000 0.355 84 F C 0.767 176.578 175.800 0.020 0.000 1.119 84 F CA 0.294 58.310 58.000 0.027 0.000 1.007 84 F CB 0.744 39.775 39.000 0.052 0.000 1.194 84 F HN 0.687 nan 8.300 nan 0.000 0.443 85 G N 4.150 112.651 108.800 -0.498 0.000 2.561 85 G HA2 -0.263 3.697 3.960 0.000 0.000 0.289 85 G HA3 -0.263 3.697 3.960 0.000 0.000 0.289 85 G C 0.673 175.494 174.900 -0.131 0.000 1.169 85 G CA 0.314 45.206 45.100 -0.347 0.000 0.980 85 G HN 1.548 nan 8.290 nan 0.000 0.550 86 A N -0.327 122.453 122.820 -0.066 0.000 2.348 86 A HA 0.676 4.996 4.320 0.000 0.000 0.224 86 A C 1.144 178.731 177.584 0.004 0.000 1.227 86 A CA 1.523 53.543 52.037 -0.029 0.000 0.885 86 A CB 0.056 19.040 19.000 -0.027 0.000 0.933 86 A HN 1.397 nan 8.150 nan 0.000 0.506 87 S N 0.454 116.176 115.700 0.037 0.000 2.508 87 S HA 0.506 4.976 4.470 0.000 0.000 0.284 87 S C -0.257 174.388 174.600 0.075 0.000 1.192 87 S CA -0.533 57.704 58.200 0.061 0.000 1.070 87 S CB 1.491 64.748 63.200 0.095 0.000 1.004 87 S HN 0.454 nan 8.310 nan 0.000 0.493 88 K N 2.321 122.752 120.400 0.051 0.000 2.378 88 K HA 0.565 4.885 4.320 0.000 0.000 0.252 88 K C -1.565 175.060 176.600 0.041 0.000 0.931 88 K CA -0.660 55.657 56.287 0.050 0.000 0.794 88 K CB 0.960 33.479 32.500 0.032 0.000 1.181 88 K HN 0.425 nan 8.250 nan 0.000 0.425 89 I N 4.349 124.946 120.570 0.045 0.000 2.569 89 I HA 0.418 4.588 4.170 0.000 0.000 0.296 89 I C -1.318 174.817 176.117 0.030 0.000 1.028 89 I CA -1.041 60.279 61.300 0.032 0.000 1.082 89 I CB 2.107 40.124 38.000 0.029 0.000 1.264 89 I HN 0.404 nan 8.210 nan 0.000 0.429 90 V N 7.614 127.542 119.914 0.023 0.000 2.443 90 V HA 0.470 4.590 4.120 0.000 0.000 0.293 90 V C -0.303 175.805 176.094 0.023 0.000 1.021 90 V CA -0.614 61.701 62.300 0.025 0.000 0.848 90 V CB 1.847 33.682 31.823 0.021 0.000 0.998 90 V HN 0.432 nan 8.190 nan 0.000 0.424 91 L N 4.639 125.880 121.223 0.031 0.000 2.313 91 L HA 0.681 5.021 4.340 0.000 0.000 0.283 91 L C -0.326 176.566 176.870 0.037 0.000 1.013 91 L CA -0.525 54.331 54.840 0.027 0.000 0.816 91 L CB 1.923 43.995 42.059 0.023 0.000 1.236 91 L HN 0.561 nan 8.230 nan 0.000 0.419 92 K N 5.392 125.809 120.400 0.028 0.000 2.471 92 K HA 0.512 4.832 4.320 0.000 0.000 0.252 92 K C -2.623 173.991 176.600 0.023 0.000 0.938 92 K CA -1.711 54.595 56.287 0.032 0.000 0.796 92 K CB 2.444 34.959 32.500 0.025 0.000 1.161 92 K HN 0.171 nan 8.250 nan 0.000 0.425 93 P HA 0.115 nan 4.420 nan 0.000 0.269 93 P C -1.305 176.003 177.300 0.014 0.000 1.209 93 P CA -0.241 62.869 63.100 0.016 0.000 0.776 93 P CB 1.392 33.105 31.700 0.021 0.000 0.876 94 A N 1.751 124.576 122.820 0.008 0.000 2.556 94 A HA 0.701 5.021 4.320 0.000 0.000 0.294 94 A C -0.478 177.109 177.584 0.005 0.000 1.091 94 A CA -0.718 51.323 52.037 0.007 0.000 0.704 94 A CB 1.376 20.379 19.000 0.006 0.000 1.300 94 A HN 0.576 nan 8.150 nan 0.000 0.406 95 A N 1.303 124.127 122.820 0.005 0.000 2.366 95 A HA 0.650 4.970 4.320 0.000 0.000 0.249 95 A C -2.488 175.098 177.584 0.003 0.000 1.084 95 A CA -1.171 50.868 52.037 0.004 0.000 0.794 95 A CB -0.684 18.319 19.000 0.004 0.000 1.034 95 A HN 0.516 nan 8.150 nan 0.000 0.491 96 P HA 0.290 nan 4.420 nan 0.000 0.265 96 P C 0.975 178.276 177.300 0.002 0.000 1.193 96 P CA 1.864 64.965 63.100 0.002 0.000 0.765 96 P CB 0.737 32.438 31.700 0.002 0.000 0.823 97 G N 1.636 110.438 108.800 0.002 0.000 2.259 97 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 97 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 97 G C 1.255 176.156 174.900 0.002 0.000 1.001 97 G CA 0.455 45.556 45.100 0.002 0.000 0.627 97 G HN 0.448 nan 8.290 nan 0.000 0.501 98 T N 0.662 115.218 114.554 0.002 0.000 2.643 98 T HA 0.364 4.714 4.350 0.000 0.000 0.264 98 T C 1.890 176.592 174.700 0.002 0.000 1.045 98 T CA 2.764 64.866 62.100 0.003 0.000 1.155 98 T CB -0.643 68.227 68.868 0.003 0.000 0.863 98 T HN 2.315 nan 8.240 nan 0.000 0.420 99 G N -0.333 108.468 108.800 0.002 0.000 2.483 99 G HA2 -0.081 3.879 3.960 0.000 0.000 0.521 99 G HA3 -0.081 3.879 3.960 0.000 0.000 0.521 99 G C -0.802 174.099 174.900 0.002 0.000 1.278 99 G CA -0.581 44.520 45.100 0.002 0.000 0.965 99 G HN 0.459 nan 8.290 nan 0.000 0.504 100 V N 1.130 121.045 119.914 0.002 0.000 2.247 100 V HA 0.366 4.486 4.120 0.000 0.000 0.262 100 V C 0.868 176.963 176.094 0.001 0.000 1.096 100 V CA -0.239 62.061 62.300 0.001 0.000 0.895 100 V CB 0.493 32.316 31.823 0.001 0.000 1.141 100 V HN 0.525 nan 8.190 nan 0.000 0.478 101 I N 4.623 125.194 120.570 0.001 0.000 2.311 101 I HA 0.546 4.716 4.170 0.000 0.000 0.297 101 I C 0.630 176.747 176.117 0.001 0.000 1.131 101 I CA 0.525 61.826 61.300 0.001 0.000 1.289 101 I CB 0.144 38.145 38.000 0.002 0.000 1.446 101 I HN 0.679 nan 8.210 nan 0.000 0.524 102 A N 4.570 127.390 122.820 -0.001 0.000 2.586 102 A HA 0.763 5.083 4.320 0.000 0.000 0.290 102 A C -0.298 177.283 177.584 -0.004 0.000 1.086 102 A CA -0.507 51.529 52.037 -0.002 0.000 0.665 102 A CB 0.623 19.621 19.000 -0.003 0.000 1.279 102 A HN 0.572 nan 8.150 nan 0.000 0.423 103 G N -0.635 108.161 108.800 -0.006 0.000 2.503 103 G HA2 0.579 4.539 3.960 0.000 0.000 0.257 103 G HA3 0.579 4.539 3.960 0.000 0.000 0.257 103 G C 1.172 176.066 174.900 -0.010 0.000 1.214 103 G CA 0.463 45.558 45.100 -0.008 0.000 0.839 103 G HN 1.992 nan 8.290 nan 0.000 0.559 104 A N 1.392 124.206 122.820 -0.010 0.000 2.067 104 A HA -0.139 4.181 4.320 0.000 0.000 0.224 104 A C 2.364 179.939 177.584 -0.015 0.000 1.172 104 A CA 2.327 54.358 52.037 -0.010 0.000 0.662 104 A CB -0.405 18.590 19.000 -0.009 0.000 0.814 104 A HN 0.575 nan 8.150 nan 0.000 0.468 105 V N -0.532 119.369 119.914 -0.022 0.000 2.341 105 V HA -0.052 4.068 4.120 0.000 0.000 0.240 105 V C -0.342 175.735 176.094 -0.028 0.000 1.035 105 V CA 1.734 64.015 62.300 -0.031 0.000 1.033 105 V CB -1.044 30.749 31.823 -0.049 0.000 0.678 105 V HN 0.331 nan 8.190 nan 0.000 0.464 106 P HA -0.159 nan 4.420 nan 0.000 0.219 106 P C 1.545 178.837 177.300 -0.013 0.000 1.146 106 P CA 1.323 64.411 63.100 -0.019 0.000 0.808 106 P CB -0.033 31.658 31.700 -0.014 0.000 0.779 107 R N 0.366 120.859 120.500 -0.011 0.000 2.126 107 R HA -0.160 4.180 4.340 0.000 0.000 0.224 107 R C 2.123 178.420 176.300 -0.006 0.000 1.128 107 R CA 2.034 58.131 56.100 -0.006 0.000 0.895 107 R CB -1.282 29.015 30.300 -0.005 0.000 0.817 107 R HN 0.009 nan 8.270 nan 0.000 0.435 108 A N 1.442 124.259 122.820 -0.005 0.000 1.923 108 A HA -0.274 4.046 4.320 0.000 0.000 0.222 108 A C 2.309 179.890 177.584 -0.004 0.000 1.258 108 A CA 2.434 54.470 52.037 -0.003 0.000 0.670 108 A CB -1.142 17.856 19.000 -0.004 0.000 0.834 108 A HN 0.575 nan 8.150 nan 0.000 0.470 109 I N -0.847 119.717 120.570 -0.010 0.000 2.567 109 I HA -0.218 3.952 4.170 0.000 0.000 0.257 109 I C 2.112 178.224 176.117 -0.008 0.000 1.184 109 I CA 1.001 62.294 61.300 -0.012 0.000 1.451 109 I CB -0.317 37.671 38.000 -0.020 0.000 1.089 109 I HN 0.338 nan 8.210 nan 0.000 0.441 110 L N -0.250 120.969 121.223 -0.006 0.000 2.298 110 L HA -0.014 4.326 4.340 0.000 0.000 0.209 110 L C 2.330 179.200 176.870 0.001 0.000 1.084 110 L CA 0.576 55.413 54.840 -0.004 0.000 0.816 110 L CB -0.251 41.805 42.059 -0.005 0.000 0.967 110 L HN 0.166 nan 8.230 nan 0.000 0.460 111 E N 0.580 120.782 120.200 0.003 0.000 2.047 111 E HA -0.159 4.191 4.350 0.000 0.000 0.191 111 E C 2.172 178.781 176.600 0.015 0.000 0.987 111 E CA 1.034 57.439 56.400 0.008 0.000 0.799 111 E CB 0.013 29.718 29.700 0.008 0.000 0.752 111 E HN 0.427 nan 8.360 nan 0.000 0.449 112 L N 0.411 121.644 121.223 0.017 0.000 2.395 112 L HA 0.015 4.355 4.340 0.000 0.000 0.218 112 L C 2.374 179.262 176.870 0.030 0.000 1.130 112 L CA 0.300 55.157 54.840 0.029 0.000 0.826 112 L CB -0.369 41.705 42.059 0.026 0.000 0.941 112 L HN 0.111 nan 8.230 nan 0.000 0.451 113 A N 0.275 123.105 122.820 0.016 0.000 2.121 113 A HA 0.133 4.453 4.320 0.000 0.000 0.218 113 A C 1.680 179.274 177.584 0.017 0.000 1.154 113 A CA 0.976 53.021 52.037 0.013 0.000 0.679 113 A CB -0.499 18.502 19.000 0.001 0.000 0.795 113 A HN 0.525 nan 8.150 nan 0.000 0.458 114 G N -1.484 107.326 108.800 0.018 0.000 2.303 114 G HA2 -0.057 3.903 3.960 0.000 0.000 0.260 114 G HA3 -0.057 3.903 3.960 0.000 0.000 0.260 114 G C -0.241 174.663 174.900 0.007 0.000 1.106 114 G CA 0.044 45.153 45.100 0.016 0.000 0.900 114 G HN 0.876 nan 8.290 nan 0.000 0.495 115 V N -0.466 119.451 119.914 0.004 0.000 2.628 115 V HA 0.802 4.922 4.120 0.000 0.000 0.306 115 V C 0.877 176.972 176.094 0.001 0.000 1.045 115 V CA 0.421 62.721 62.300 -0.000 0.000 0.905 115 V CB 1.953 33.773 31.823 -0.004 0.000 0.997 115 V HN 0.339 nan 8.190 nan 0.000 0.436 116 T N 0.959 115.513 114.554 0.000 0.000 2.958 116 T HA 0.209 4.559 4.350 0.000 0.000 0.256 116 T C -0.271 174.429 174.700 0.001 0.000 0.983 116 T CA 0.198 62.299 62.100 0.001 0.000 0.924 116 T CB 0.135 69.004 68.868 0.002 0.000 1.136 116 T HN 0.713 nan 8.240 nan 0.000 0.506 117 D N 1.147 121.547 120.400 -0.000 0.000 2.602 117 D HA 0.501 5.141 4.640 0.000 0.000 0.245 117 D C -1.165 175.135 176.300 0.000 0.000 1.325 117 D CA -0.160 53.840 54.000 0.001 0.000 0.952 117 D CB 2.232 43.033 40.800 0.001 0.000 1.317 117 D HN 0.284 nan 8.370 nan 0.000 0.577 118 I N 1.306 121.877 120.570 0.001 0.000 2.882 118 I HA 0.323 4.493 4.170 0.000 0.000 0.298 118 I C -1.807 174.312 176.117 0.004 0.000 1.462 118 I CA -0.617 60.684 61.300 0.002 0.000 1.000 118 I CB 2.335 40.335 38.000 -0.000 0.000 1.340 118 I HN 0.160 nan 8.210 nan 0.000 0.462 119 L N 4.771 125.998 121.223 0.007 0.000 2.325 119 L HA 0.740 5.080 4.340 0.000 0.000 0.278 119 L C -0.475 176.400 176.870 0.009 0.000 1.023 119 L CA -0.426 54.419 54.840 0.008 0.000 0.811 119 L CB 1.989 44.054 42.059 0.010 0.000 1.249 119 L HN 0.616 nan 8.230 nan 0.000 0.431 120 T N 1.695 116.254 114.554 0.007 0.000 2.957 120 T HA 0.503 4.853 4.350 0.000 0.000 0.336 120 T C -1.636 173.068 174.700 0.007 0.000 1.462 120 T CA -0.640 61.464 62.100 0.008 0.000 1.073 120 T CB 1.772 70.643 68.868 0.005 0.000 1.319 120 T HN 0.440 nan 8.240 nan 0.000 0.485 121 K N 2.284 122.689 120.400 0.008 0.000 2.464 121 K HA 0.548 4.868 4.320 0.000 0.000 0.253 121 K C -1.225 175.380 176.600 0.008 0.000 0.933 121 K CA -0.592 55.699 56.287 0.007 0.000 0.801 121 K CB 1.786 34.291 32.500 0.008 0.000 1.271 121 K HN 0.656 nan 8.250 nan 0.000 0.430 122 E N 4.176 124.379 120.200 0.005 0.000 2.081 122 E HA 0.320 4.670 4.350 0.000 0.000 0.276 122 E C -0.487 176.117 176.600 0.007 0.000 0.950 122 E CA -0.503 55.901 56.400 0.006 0.000 0.776 122 E CB 0.977 30.677 29.700 0.000 0.000 1.094 122 E HN 0.355 nan 8.360 nan 0.000 0.402 123 L N 1.815 123.044 121.223 0.011 0.000 2.322 123 L HA 0.652 4.992 4.340 0.000 0.000 0.269 123 L C 0.894 177.771 176.870 0.011 0.000 1.012 123 L CA -0.492 54.354 54.840 0.009 0.000 0.815 123 L CB 1.523 43.588 42.059 0.010 0.000 1.295 123 L HN 0.842 nan 8.230 nan 0.000 0.438 124 G N 1.182 109.986 108.800 0.006 0.000 2.527 124 G HA2 -0.263 3.697 3.960 0.000 0.000 0.227 124 G HA3 -0.263 3.697 3.960 0.000 0.000 0.227 124 G C -0.140 174.761 174.900 0.003 0.000 1.291 124 G CA -0.053 45.050 45.100 0.005 0.000 0.904 124 G HN 0.786 nan 8.290 nan 0.000 0.577 125 S N 0.220 115.921 115.700 0.003 0.000 2.509 125 S HA 0.311 4.781 4.470 0.000 0.000 0.287 125 S C 1.272 175.871 174.600 -0.001 0.000 1.248 125 S CA 0.517 58.717 58.200 -0.001 0.000 1.089 125 S CB 0.177 63.376 63.200 -0.002 0.000 0.900 125 S HN 0.641 nan 8.310 nan 0.000 0.496 126 R N 3.751 124.246 120.500 -0.007 0.000 2.823 126 R HA 0.100 4.440 4.340 0.000 0.000 0.250 126 R C 0.498 176.783 176.300 -0.024 0.000 1.332 126 R CA -0.195 55.898 56.100 -0.012 0.000 1.259 126 R CB -0.348 29.945 30.300 -0.012 0.000 1.225 126 R HN 0.630 nan 8.270 nan 0.000 0.545 127 N N 2.188 120.872 118.700 -0.026 0.000 2.452 127 N HA -0.009 4.731 4.740 0.000 0.000 0.266 127 N C -1.568 173.895 175.510 -0.079 0.000 1.209 127 N CA -1.301 51.721 53.050 -0.047 0.000 0.929 127 N CB 1.252 39.712 38.487 -0.044 0.000 1.063 127 N HN -0.002 nan 8.380 nan 0.000 0.472 128 P HA -0.210 nan 4.420 nan 0.000 0.213 128 P C 1.659 178.820 177.300 -0.231 0.000 1.176 128 P CA 1.092 64.114 63.100 -0.131 0.000 0.919 128 P CB 0.235 31.869 31.700 -0.109 0.000 0.791 129 I N 0.573 120.952 120.570 -0.318 0.000 2.143 129 I HA -0.275 3.895 4.170 0.000 0.000 0.245 129 I C 2.181 177.949 176.117 -0.582 0.000 1.068 129 I CA 1.773 62.724 61.300 -0.582 0.000 1.326 129 I CB -1.380 36.228 38.000 -0.653 0.000 1.028 129 I HN -0.016 nan 8.210 nan 0.000 0.412 130 N N -0.302 118.239 118.700 -0.264 0.000 2.396 130 N HA -0.028 4.712 4.740 0.000 0.000 0.180 130 N C 1.794 177.291 175.510 -0.021 0.000 1.028 130 N CA 0.808 53.839 53.050 -0.033 0.000 0.893 130 N CB -0.042 38.545 38.487 0.167 0.000 0.967 130 N HN 0.262 nan 8.380 nan 0.000 0.440 131 I N 0.979 121.497 120.570 -0.087 0.000 2.406 131 I HA -0.050 4.120 4.170 0.000 0.000 0.249 131 I C 2.231 178.284 176.117 -0.106 0.000 1.122 131 I CA 0.339 61.608 61.300 -0.053 0.000 1.431 131 I CB -1.247 36.724 38.000 -0.048 0.000 1.087 131 I HN -0.036 nan 8.210 nan 0.000 0.424 132 A N 0.707 123.409 122.820 -0.195 0.000 1.859 132 A HA -0.258 4.062 4.320 0.000 0.000 0.217 132 A C 2.320 179.820 177.584 -0.139 0.000 1.198 132 A CA 1.667 53.589 52.037 -0.192 0.000 0.629 132 A CB -1.305 17.516 19.000 -0.299 0.000 0.830 132 A HN 0.443 nan 8.150 nan 0.000 0.446 133 Y N -0.448 119.638 120.300 -0.358 0.000 2.224 133 Y HA -0.180 4.370 4.550 -0.000 0.000 0.289 133 Y C 3.016 178.584 175.900 -0.553 0.000 1.146 133 Y CA 0.301 58.041 58.100 -0.600 0.000 1.182 133 Y CB -0.290 37.458 38.460 -1.187 0.000 0.983 133 Y HN 0.418 nan 8.280 nan 0.000 0.524 134 A N 0.305 122.994 122.820 -0.218 0.000 1.892 134 A HA -0.238 4.082 4.320 0.000 0.000 0.218 134 A C 2.220 179.788 177.584 -0.026 0.000 1.188 134 A CA 2.429 54.451 52.037 -0.025 0.000 0.631 134 A CB -1.305 17.744 19.000 0.082 0.000 0.822 134 A HN 0.386 nan 8.150 nan 0.000 0.447 135 T N 0.236 114.768 114.554 -0.037 0.000 2.595 135 T HA -0.206 4.144 4.350 0.000 0.000 0.264 135 T C 2.018 176.701 174.700 -0.030 0.000 1.058 135 T CA 1.867 63.953 62.100 -0.025 0.000 1.166 135 T CB -0.335 68.515 68.868 -0.030 0.000 0.863 135 T HN 0.320 nan 8.240 nan 0.000 0.415 136 M N 1.102 120.676 119.600 -0.043 0.000 2.113 136 M HA -0.152 4.328 4.480 0.000 0.000 0.255 136 M C 2.323 178.596 176.300 -0.045 0.000 1.073 136 M CA 1.629 56.902 55.300 -0.045 0.000 1.091 136 M CB -1.253 31.313 32.600 -0.057 0.000 1.309 136 M HN 0.196 nan 8.290 nan 0.000 0.407 137 E N 0.011 120.176 120.200 -0.059 0.000 2.058 137 E HA -0.112 4.238 4.350 0.000 0.000 0.194 137 E C 2.081 178.684 176.600 0.004 0.000 0.997 137 E CA 1.568 57.953 56.400 -0.025 0.000 0.801 137 E CB -0.317 29.382 29.700 -0.001 0.000 0.746 137 E HN 0.485 nan 8.360 nan 0.000 0.450 138 A N 1.328 124.154 122.820 0.010 0.000 1.859 138 A HA -0.224 4.096 4.320 0.000 0.000 0.217 138 A C 2.472 180.064 177.584 0.014 0.000 1.198 138 A CA 1.766 53.818 52.037 0.024 0.000 0.629 138 A CB -0.958 18.055 19.000 0.022 0.000 0.830 138 A HN 0.246 nan 8.150 nan 0.000 0.446 139 L N -1.418 119.803 121.223 -0.004 0.000 1.943 139 L HA -0.231 4.109 4.340 0.000 0.000 0.215 139 L C 2.738 179.600 176.870 -0.014 0.000 1.074 139 L CA 1.986 56.816 54.840 -0.017 0.000 0.759 139 L CB -0.700 41.346 42.059 -0.021 0.000 0.888 139 L HN 0.518 nan 8.230 nan 0.000 0.433 140 R N 0.119 120.610 120.500 -0.014 0.000 2.257 140 R HA -0.273 4.067 4.340 0.000 0.000 0.265 140 R C 2.067 178.370 176.300 0.004 0.000 1.191 140 R CA 1.961 58.055 56.100 -0.010 0.000 1.010 140 R CB -0.149 30.140 30.300 -0.017 0.000 0.883 140 R HN 0.546 nan 8.270 nan 0.000 0.473 141 Q N -0.071 119.740 119.800 0.018 0.000 2.398 141 Q HA 0.102 4.442 4.340 0.000 0.000 0.204 141 Q C 0.285 176.322 176.000 0.062 0.000 0.932 141 Q CA -0.107 55.722 55.803 0.043 0.000 0.916 141 Q CB 0.247 29.021 28.738 0.059 0.000 1.024 141 Q HN 0.349 nan 8.270 nan 0.000 0.504 142 L N 2.213 123.445 121.223 0.015 0.000 2.593 142 L HA -0.099 4.241 4.340 0.000 0.000 0.287 142 L C 0.758 177.612 176.870 -0.026 0.000 1.243 142 L CA 0.460 55.254 54.840 -0.076 0.000 0.890 142 L CB 0.009 41.964 42.059 -0.173 0.000 1.134 142 L HN 0.076 nan 8.230 nan 0.000 0.502 143 R N 1.337 121.855 120.500 0.031 0.000 2.981 143 R HA 0.687 5.027 4.340 0.000 0.000 0.228 143 R C -0.551 175.760 176.300 0.019 0.000 1.421 143 R CA -0.724 55.427 56.100 0.085 0.000 1.073 143 R CB 1.716 32.131 30.300 0.192 0.000 1.568 143 R HN 0.532 nan 8.270 nan 0.000 0.514 144 T N -0.231 114.355 114.554 0.053 0.000 2.942 144 T HA 0.125 4.475 4.350 0.000 0.000 0.327 144 T C 0.492 175.219 174.700 0.045 0.000 1.360 144 T CA -0.585 61.536 62.100 0.034 0.000 1.055 144 T CB 1.743 70.614 68.868 0.005 0.000 1.261 144 T HN 0.417 nan 8.240 nan 0.000 0.485 145 K N 2.707 123.132 120.400 0.042 0.000 2.071 145 K HA -0.181 4.139 4.320 0.000 0.000 0.217 145 K C 2.050 178.665 176.600 0.025 0.000 1.054 145 K CA 2.807 59.115 56.287 0.034 0.000 0.937 145 K CB -0.848 31.667 32.500 0.025 0.000 0.719 145 K HN 0.624 nan 8.250 nan 0.000 0.454 146 A N 1.073 123.905 122.820 0.019 0.000 1.834 146 A HA -0.228 4.092 4.320 0.000 0.000 0.216 146 A C 1.956 179.550 177.584 0.017 0.000 1.203 146 A CA 2.223 54.269 52.037 0.015 0.000 0.621 146 A CB -1.135 17.871 19.000 0.010 0.000 0.841 146 A HN 0.544 nan 8.150 nan 0.000 0.446 147 D N -0.143 120.269 120.400 0.019 0.000 2.154 147 D HA -0.184 4.456 4.640 0.000 0.000 0.190 147 D C 2.117 178.432 176.300 0.024 0.000 1.003 147 D CA 1.983 55.996 54.000 0.021 0.000 0.849 147 D CB -0.880 39.936 40.800 0.026 0.000 0.942 147 D HN 0.224 nan 8.370 nan 0.000 0.446 148 V N 2.060 121.993 119.914 0.032 0.000 2.252 148 V HA -0.290 3.830 4.120 0.000 0.000 0.249 148 V C 2.603 178.709 176.094 0.019 0.000 1.056 148 V CA 2.454 64.771 62.300 0.029 0.000 1.022 148 V CB -0.904 30.940 31.823 0.034 0.000 0.641 148 V HN 0.398 nan 8.190 nan 0.000 0.445 149 E N 0.111 120.322 120.200 0.018 0.000 2.150 149 E HA -0.256 4.094 4.350 0.000 0.000 0.193 149 E C 2.372 178.979 176.600 0.011 0.000 0.985 149 E CA 0.932 57.340 56.400 0.013 0.000 0.814 149 E CB -0.297 29.410 29.700 0.012 0.000 0.752 149 E HN 0.338 nan 8.360 nan 0.000 0.466 150 R N 0.943 121.450 120.500 0.012 0.000 2.075 150 R HA -0.103 4.237 4.340 0.000 0.000 0.230 150 R C 2.347 178.653 176.300 0.009 0.000 1.140 150 R CA 1.315 57.421 56.100 0.010 0.000 0.928 150 R CB -0.881 29.425 30.300 0.010 0.000 0.834 150 R HN 0.270 nan 8.270 nan 0.000 0.429 151 L N 0.966 122.195 121.223 0.011 0.000 2.013 151 L HA -0.179 4.161 4.340 0.000 0.000 0.212 151 L C 2.602 179.477 176.870 0.008 0.000 1.073 151 L CA 1.896 56.742 54.840 0.010 0.000 0.753 151 L CB -0.611 41.455 42.059 0.012 0.000 0.890 151 L HN 0.175 nan 8.230 nan 0.000 0.432 152 R N -0.701 119.803 120.500 0.008 0.000 2.115 152 R HA -0.158 4.182 4.340 0.000 0.000 0.230 152 R C 2.164 178.467 176.300 0.005 0.000 1.111 152 R CA 0.870 56.973 56.100 0.006 0.000 0.976 152 R CB -0.386 29.918 30.300 0.006 0.000 0.870 152 R HN 0.329 nan 8.270 nan 0.000 0.445 153 K N 0.808 121.211 120.400 0.006 0.000 2.044 153 K HA -0.235 4.085 4.320 0.000 0.000 0.224 153 K C 0.958 177.560 176.600 0.004 0.000 1.056 153 K CA 1.844 58.134 56.287 0.005 0.000 0.962 153 K CB -0.681 31.823 32.500 0.005 0.000 0.730 153 K HN 0.325 nan 8.250 nan 0.000 0.453 154 G N 0.000 108.803 108.800 0.004 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.102 45.100 0.004 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925