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 1jl7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSAAQRQVV ASTWKDIAGA DNGAGVGKEC LSKFISAHPE MAAVFGFSGA DATA SEQUENCE SDPGVAELGA KVLAQIGVAV SHLGDEGKMV AEMKAVGVRH KGYGNKHIKA DATA SEQUENCE EYFEPLGASL LSAMEHRIGG KMNAAAKDAW AAAYGDISGA LISGLQS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.874 174.900 -0.044 0.000 0.946 1 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 2 L N 2.442 123.633 121.223 -0.052 0.000 2.334 2 L HA 0.692 5.027 4.340 -0.008 0.000 0.273 2 L C 0.953 177.795 176.870 -0.047 0.000 1.013 2 L CA -0.630 54.176 54.840 -0.056 0.000 0.816 2 L CB 1.954 43.963 42.059 -0.084 0.000 1.278 2 L HN 0.408 nan 8.230 nan 0.000 0.431 3 S N 0.836 116.512 115.700 -0.040 0.000 2.600 3 S HA 0.404 4.869 4.470 -0.008 0.000 0.265 3 S C 1.245 175.823 174.600 -0.037 0.000 1.325 3 S CA -0.055 58.126 58.200 -0.032 0.000 1.002 3 S CB 1.017 64.203 63.200 -0.024 0.000 0.921 3 S HN 0.741 nan 8.310 nan 0.000 0.554 4 A N 1.560 124.363 122.820 -0.029 0.000 1.933 4 A HA 0.128 4.443 4.320 -0.008 0.000 0.218 4 A C 2.382 179.948 177.584 -0.029 0.000 1.175 4 A CA 1.795 53.815 52.037 -0.028 0.000 0.628 4 A CB -1.668 17.320 19.000 -0.019 0.000 0.814 4 A HN 1.325 nan 8.150 nan 0.000 0.444 5 A N -0.697 122.108 122.820 -0.024 0.000 1.877 5 A HA -0.209 4.106 4.320 -0.008 0.000 0.216 5 A C 2.131 179.696 177.584 -0.033 0.000 1.186 5 A CA 1.657 53.682 52.037 -0.020 0.000 0.620 5 A CB -0.569 18.424 19.000 -0.012 0.000 0.822 5 A HN 0.645 nan 8.150 nan 0.000 0.443 6 Q N -0.699 119.074 119.800 -0.045 0.000 2.084 6 Q HA -0.148 4.188 4.340 -0.008 0.000 0.202 6 Q C 2.357 178.287 176.000 -0.117 0.000 0.978 6 Q CA 1.452 57.211 55.803 -0.073 0.000 0.844 6 Q CB -0.193 28.502 28.738 -0.072 0.000 0.898 6 Q HN 0.601 nan 8.270 nan 0.000 0.426 7 R N 0.340 120.777 120.500 -0.104 0.000 2.096 7 R HA -0.143 4.192 4.340 -0.008 0.000 0.235 7 R C 2.336 178.579 176.300 -0.096 0.000 1.127 7 R CA 1.031 57.058 56.100 -0.121 0.000 0.968 7 R CB -0.204 30.044 30.300 -0.086 0.000 0.861 7 R HN 0.283 nan 8.270 nan 0.000 0.440 8 Q N 0.951 120.717 119.800 -0.057 0.000 2.119 8 Q HA -0.089 4.247 4.340 -0.008 0.000 0.201 8 Q C 2.094 178.084 176.000 -0.018 0.000 0.972 8 Q CA 1.313 57.100 55.803 -0.027 0.000 0.847 8 Q CB 0.136 28.866 28.738 -0.013 0.000 0.903 8 Q HN 0.193 nan 8.270 nan 0.000 0.433 9 V N 0.188 120.083 119.914 -0.032 0.000 2.358 9 V HA -0.211 3.904 4.120 -0.008 0.000 0.246 9 V C 2.547 178.626 176.094 -0.024 0.000 1.047 9 V CA 1.363 63.659 62.300 -0.006 0.000 1.035 9 V CB -0.511 31.307 31.823 -0.007 0.000 0.658 9 V HN 0.124 nan 8.190 nan 0.000 0.452 10 V N 0.293 120.091 119.914 -0.193 0.000 2.295 10 V HA -0.252 3.863 4.120 -0.008 0.000 0.246 10 V C 2.703 178.777 176.094 -0.035 0.000 1.049 10 V CA 2.061 64.119 62.300 -0.403 0.000 1.024 10 V CB -1.036 30.328 31.823 -0.764 0.000 0.648 10 V HN 0.560 nan 8.190 nan 0.000 0.447 11 A N -0.801 122.010 122.820 -0.015 0.000 1.902 11 A HA -0.233 4.083 4.320 -0.008 0.000 0.217 11 A C 2.561 180.256 177.584 0.185 0.000 1.181 11 A CA 2.271 54.367 52.037 0.097 0.000 0.623 11 A CB -0.741 18.280 19.000 0.035 0.000 0.818 11 A HN 0.500 nan 8.150 nan 0.000 0.443 12 S N -0.329 115.450 115.700 0.131 0.000 2.345 12 S HA -0.162 4.303 4.470 -0.008 0.000 0.220 12 S C 2.208 176.907 174.600 0.165 0.000 1.031 12 S CA 2.463 60.738 58.200 0.125 0.000 0.996 12 S CB -0.781 62.468 63.200 0.083 0.000 0.882 12 S HN 0.800 nan 8.310 nan 0.000 0.445 13 T N -1.630 113.063 114.554 0.232 0.000 2.995 13 T HA -0.071 4.274 4.350 -0.008 0.000 0.269 13 T C 1.730 176.619 174.700 0.315 0.000 1.091 13 T CA 0.804 63.063 62.100 0.265 0.000 1.128 13 T CB -0.706 68.384 68.868 0.371 0.000 0.891 13 T HN 0.692 nan 8.240 nan 0.000 0.492 14 W N 2.533 124.011 121.300 0.295 0.000 2.363 14 W HA -0.123 4.533 4.660 -0.007 0.000 0.296 14 W C 2.075 178.678 176.519 0.139 0.000 1.212 14 W CA 1.297 58.811 57.345 0.281 0.000 1.260 14 W CB -0.190 29.439 29.460 0.281 0.000 1.131 14 W HN 0.196 nan 8.180 nan 0.000 0.530 15 K N 1.091 121.465 120.400 -0.045 0.000 2.063 15 K HA -0.219 4.097 4.320 -0.008 0.000 0.208 15 K C 1.280 177.751 176.600 -0.215 0.000 1.048 15 K CA 2.170 58.367 56.287 -0.150 0.000 0.928 15 K CB -0.796 31.700 32.500 -0.006 0.000 0.713 15 K HN 0.169 nan 8.250 nan 0.000 0.442 16 D N 0.426 120.744 120.400 -0.136 0.000 2.194 16 D HA -0.062 4.573 4.640 -0.008 0.000 0.204 16 D C 2.147 178.321 176.300 -0.211 0.000 0.964 16 D CA 0.835 54.756 54.000 -0.131 0.000 0.846 16 D CB -0.018 40.748 40.800 -0.057 0.000 0.962 16 D HN 0.302 nan 8.370 nan 0.000 0.490 17 I N 1.523 121.919 120.570 -0.291 0.000 2.286 17 I HA -0.185 3.980 4.170 -0.008 0.000 0.245 17 I C 2.591 178.365 176.117 -0.573 0.000 1.104 17 I CA 0.689 61.764 61.300 -0.376 0.000 1.397 17 I CB -0.158 37.643 38.000 -0.332 0.000 1.072 17 I HN -0.107 nan 8.210 nan 0.000 0.417 18 A N 0.644 122.902 122.820 -0.936 0.000 1.933 18 A HA 0.068 4.383 4.320 -0.008 0.000 0.218 18 A C 1.908 179.276 177.584 -0.361 0.000 1.175 18 A CA 1.410 52.969 52.037 -0.796 0.000 0.628 18 A CB -1.135 17.357 19.000 -0.848 0.000 0.814 18 A HN 0.529 nan 8.150 nan 0.000 0.444 19 G N -1.269 107.357 108.800 -0.290 0.000 2.611 19 G HA2 -0.046 3.909 3.960 -0.008 0.000 0.301 19 G HA3 -0.046 3.909 3.960 -0.008 0.000 0.301 19 G C 1.074 175.901 174.900 -0.121 0.000 1.233 19 G CA 1.277 46.277 45.100 -0.167 0.000 0.993 19 G HN 1.648 nan 8.290 nan 0.000 0.553 20 A N 0.071 122.841 122.820 -0.084 0.000 2.387 20 A HA 0.506 4.821 4.320 -0.008 0.000 0.234 20 A C 1.216 178.776 177.584 -0.040 0.000 1.253 20 A CA 1.471 53.476 52.037 -0.054 0.000 0.894 20 A CB 0.090 19.065 19.000 -0.041 0.000 0.963 20 A HN 1.151 nan 8.150 nan 0.000 0.508 21 D N -1.853 118.518 120.400 -0.049 0.000 2.599 21 D HA 0.006 4.642 4.640 -0.008 0.000 0.249 21 D C 0.136 176.431 176.300 -0.009 0.000 1.313 21 D CA -0.240 53.746 54.000 -0.024 0.000 0.815 21 D CB -1.596 39.189 40.800 -0.025 0.000 1.077 21 D HN 0.284 nan 8.370 nan 0.000 0.492 22 N N 0.869 119.557 118.700 -0.019 0.000 2.727 22 N HA -0.251 4.485 4.740 -0.008 0.000 0.249 22 N C 0.948 176.494 175.510 0.059 0.000 1.048 22 N CA 0.614 53.686 53.050 0.037 0.000 0.714 22 N CB -1.192 37.357 38.487 0.104 0.000 0.959 22 N HN 0.611 nan 8.380 nan 0.000 0.544 23 G N -1.710 107.048 108.800 -0.069 0.000 2.162 23 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.260 23 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.260 23 G C 1.018 175.926 174.900 0.014 0.000 0.976 23 G CA 1.164 46.232 45.100 -0.054 0.000 0.655 23 G HN 0.992 nan 8.290 nan 0.000 0.533 24 A N 0.153 122.982 122.820 0.017 0.000 1.892 24 A HA 0.169 4.485 4.320 -0.008 0.000 0.218 24 A C 2.852 180.434 177.584 -0.003 0.000 1.188 24 A CA 2.521 54.568 52.037 0.018 0.000 0.631 24 A CB -1.081 17.925 19.000 0.010 0.000 0.822 24 A HN 1.675 nan 8.150 nan 0.000 0.447 25 G N -0.888 107.901 108.800 -0.018 0.000 2.422 25 G HA2 -0.081 3.874 3.960 -0.008 0.000 0.218 25 G HA3 -0.081 3.874 3.960 -0.008 0.000 0.218 25 G C 1.481 176.367 174.900 -0.024 0.000 1.146 25 G CA 1.174 46.260 45.100 -0.022 0.000 0.769 25 G HN 0.350 nan 8.290 nan 0.000 0.547 26 V N 1.471 121.369 119.914 -0.026 0.000 2.407 26 V HA -0.060 4.055 4.120 -0.008 0.000 0.248 26 V C 3.094 179.175 176.094 -0.023 0.000 1.055 26 V CA 1.932 64.213 62.300 -0.032 0.000 1.049 26 V CB -0.895 30.898 31.823 -0.049 0.000 0.662 26 V HN 0.434 nan 8.190 nan 0.000 0.455 27 G N -0.443 108.358 108.800 0.002 0.000 2.402 27 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.216 27 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.216 27 G C 1.634 176.525 174.900 -0.014 0.000 1.162 27 G CA 1.018 46.126 45.100 0.014 0.000 0.777 27 G HN 0.490 nan 8.290 nan 0.000 0.539 28 K N 0.431 120.812 120.400 -0.031 0.000 2.026 28 K HA -0.117 4.198 4.320 -0.008 0.000 0.208 28 K C 2.331 178.890 176.600 -0.069 0.000 1.048 28 K CA 1.665 57.916 56.287 -0.060 0.000 0.929 28 K CB -0.247 32.216 32.500 -0.061 0.000 0.713 28 K HN 0.414 nan 8.250 nan 0.000 0.439 29 E N 0.197 120.355 120.200 -0.070 0.000 2.106 29 E HA -0.216 4.129 4.350 -0.008 0.000 0.192 29 E C 2.139 178.697 176.600 -0.070 0.000 0.984 29 E CA 1.181 57.525 56.400 -0.094 0.000 0.806 29 E CB -0.131 29.489 29.700 -0.134 0.000 0.750 29 E HN 0.484 nan 8.360 nan 0.000 0.458 30 C N 0.231 119.500 119.300 -0.052 0.000 2.413 30 C HA -0.158 4.297 4.460 -0.008 0.000 0.278 30 C C 2.529 177.527 174.990 0.014 0.000 1.224 30 C CA 0.923 59.920 59.018 -0.035 0.000 1.732 30 C CB -1.013 26.699 27.740 -0.046 0.000 2.050 30 C HN 0.450 nan 8.230 nan 0.000 0.463 31 L N 1.267 122.491 121.223 0.003 0.000 2.109 31 L HA -0.028 4.307 4.340 -0.008 0.000 0.207 31 L C 2.839 179.716 176.870 0.011 0.000 1.086 31 L CA 2.022 56.876 54.840 0.023 0.000 0.760 31 L CB -0.825 41.193 42.059 -0.068 0.000 0.910 31 L HN 0.350 nan 8.230 nan 0.000 0.437 32 S N -0.565 115.108 115.700 -0.045 0.000 2.353 32 S HA -0.183 4.282 4.470 -0.008 0.000 0.222 32 S C 1.982 176.567 174.600 -0.025 0.000 1.035 32 S CA 1.212 59.373 58.200 -0.065 0.000 1.025 32 S CB -0.179 62.971 63.200 -0.084 0.000 0.902 32 S HN 0.305 nan 8.310 nan 0.000 0.440 33 K N 0.645 121.045 120.400 -0.001 0.000 2.097 33 K HA 0.038 4.353 4.320 -0.008 0.000 0.205 33 K C 1.766 178.434 176.600 0.113 0.000 1.050 33 K CA 0.733 57.032 56.287 0.020 0.000 0.938 33 K CB -0.698 31.803 32.500 0.002 0.000 0.718 33 K HN 0.386 nan 8.250 nan 0.000 0.442 34 F N 2.028 121.981 119.950 0.004 0.000 2.069 34 F HA -0.136 4.386 4.527 -0.008 0.000 0.298 34 F C 2.043 177.916 175.800 0.123 0.000 1.113 34 F CA 1.194 59.249 58.000 0.092 0.000 1.214 34 F CB -0.394 38.633 39.000 0.046 0.000 0.978 34 F HN -0.136 nan 8.300 nan 0.000 0.474 35 I N -0.833 119.682 120.570 -0.092 0.000 2.439 35 I HA -0.255 3.910 4.170 -0.008 0.000 0.251 35 I C 2.378 178.412 176.117 -0.138 0.000 1.139 35 I CA 1.141 62.323 61.300 -0.196 0.000 1.438 35 I CB -0.611 37.327 38.000 -0.103 0.000 1.085 35 I HN 0.048 nan 8.210 nan 0.000 0.427 36 S N 0.846 116.490 115.700 -0.092 0.000 2.382 36 S HA -0.138 4.328 4.470 -0.008 0.000 0.228 36 S C 2.197 176.717 174.600 -0.133 0.000 1.027 36 S CA 1.405 59.549 58.200 -0.093 0.000 0.991 36 S CB -0.237 62.920 63.200 -0.072 0.000 0.823 36 S HN 0.550 nan 8.310 nan 0.000 0.469 37 A N 0.663 123.383 122.820 -0.167 0.000 2.016 37 A HA 0.012 4.327 4.320 -0.008 0.000 0.217 37 A C 0.682 177.909 177.584 -0.595 0.000 1.162 37 A CA 0.707 52.545 52.037 -0.331 0.000 0.662 37 A CB -0.126 18.688 19.000 -0.311 0.000 0.812 37 A HN 0.549 nan 8.150 nan 0.000 0.450 38 H N -0.780 118.146 119.070 -0.241 0.000 2.448 38 H HA 0.183 4.735 4.556 -0.007 0.000 0.237 38 H C -2.128 173.037 175.328 -0.271 0.000 1.391 38 H CA -1.444 54.435 56.048 -0.282 0.000 1.477 38 H CB 0.799 30.280 29.762 -0.468 0.000 1.520 38 H HN 0.316 nan 8.280 nan 0.000 0.502 39 P HA -0.194 nan 4.420 nan 0.000 0.219 39 P C 1.398 178.656 177.300 -0.070 0.000 1.146 39 P CA 1.117 64.164 63.100 -0.087 0.000 0.808 39 P CB 0.442 32.100 31.700 -0.070 0.000 0.779 40 E N -0.509 119.649 120.200 -0.071 0.000 2.418 40 E HA -0.108 4.238 4.350 -0.008 0.000 0.197 40 E C 1.580 178.118 176.600 -0.103 0.000 1.026 40 E CA 0.767 57.128 56.400 -0.066 0.000 0.862 40 E CB -0.805 28.864 29.700 -0.052 0.000 0.799 40 E HN 0.195 nan 8.360 nan 0.000 0.518 41 M N 0.755 120.260 119.600 -0.157 0.000 2.476 41 M HA 0.126 4.601 4.480 -0.008 0.000 0.262 41 M C 2.210 178.549 176.300 0.066 0.000 1.079 41 M CA 0.969 56.174 55.300 -0.157 0.000 1.104 41 M CB -0.887 31.515 32.600 -0.330 0.000 1.409 41 M HN 0.241 nan 8.290 nan 0.000 0.467 42 A N 0.518 123.365 122.820 0.044 0.000 1.908 42 A HA -0.063 4.252 4.320 -0.008 0.000 0.218 42 A C 2.404 180.046 177.584 0.097 0.000 1.181 42 A CA 2.078 54.185 52.037 0.117 0.000 0.627 42 A CB -0.773 18.274 19.000 0.078 0.000 0.818 42 A HN 0.467 nan 8.150 nan 0.000 0.445 43 A N -0.700 122.145 122.820 0.042 0.000 2.015 43 A HA 0.078 4.393 4.320 -0.008 0.000 0.219 43 A C 2.169 179.757 177.584 0.007 0.000 1.163 43 A CA 1.595 53.646 52.037 0.023 0.000 0.646 43 A CB -0.707 18.302 19.000 0.014 0.000 0.806 43 A HN 0.382 nan 8.150 nan 0.000 0.448 44 V N -1.494 118.412 119.914 -0.015 0.000 2.358 44 V HA -0.207 3.908 4.120 -0.008 0.000 0.246 44 V C 2.196 178.194 176.094 -0.161 0.000 1.047 44 V CA 1.873 64.129 62.300 -0.074 0.000 1.035 44 V CB -0.952 30.762 31.823 -0.183 0.000 0.658 44 V HN 0.579 nan 8.190 nan 0.000 0.452 45 F N 0.659 120.474 119.950 -0.224 0.000 2.456 45 F HA 0.298 4.821 4.527 -0.006 0.000 0.298 45 F C 1.991 177.429 175.800 -0.605 0.000 1.104 45 F CA 1.119 58.827 58.000 -0.487 0.000 1.435 45 F CB -0.337 38.147 39.000 -0.860 0.000 1.078 45 F HN 0.312 nan 8.300 nan 0.000 0.546 46 G N -0.402 108.287 108.800 -0.184 0.000 2.132 46 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.228 46 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.228 46 G C -0.034 174.854 174.900 -0.019 0.000 1.000 46 G CA -0.531 44.504 45.100 -0.109 0.000 0.693 46 G HN 0.101 nan 8.290 nan 0.000 0.515 47 F N 0.792 120.795 119.950 0.089 0.000 2.403 47 F HA 0.606 5.129 4.527 -0.007 0.000 0.326 47 F C 1.767 177.572 175.800 0.009 0.000 1.081 47 F CA -0.973 57.043 58.000 0.026 0.000 1.041 47 F CB 1.530 40.517 39.000 -0.022 0.000 1.234 47 F HN 0.126 nan 8.300 nan 0.000 0.503 48 S N -0.229 115.594 115.700 0.204 0.000 2.428 48 S HA 0.414 4.880 4.470 -0.008 0.000 0.230 48 S C 0.782 175.420 174.600 0.064 0.000 1.014 48 S CA 0.630 58.886 58.200 0.094 0.000 0.957 48 S CB -0.398 62.832 63.200 0.050 0.000 0.784 48 S HN 1.097 nan 8.310 nan 0.000 0.499 49 G N -0.576 108.262 108.800 0.063 0.000 2.323 49 G HA2 0.511 4.466 3.960 -0.008 0.000 0.291 49 G HA3 0.511 4.466 3.960 -0.008 0.000 0.291 49 G C 0.363 175.242 174.900 -0.035 0.000 1.278 49 G CA -0.215 44.893 45.100 0.014 0.000 0.860 49 G HN 0.573 nan 8.290 nan 0.000 0.504 50 A N -0.490 122.292 122.820 -0.063 0.000 2.070 50 A HA 0.251 4.567 4.320 -0.008 0.000 0.220 50 A C 2.159 179.659 177.584 -0.139 0.000 1.159 50 A CA 2.654 54.630 52.037 -0.102 0.000 0.656 50 A CB -0.376 18.574 19.000 -0.082 0.000 0.800 50 A HN 1.045 nan 8.150 nan 0.000 0.453 51 S N 0.043 115.672 115.700 -0.119 0.000 2.556 51 S HA 0.037 4.502 4.470 -0.008 0.000 0.216 51 S C 0.419 174.927 174.600 -0.152 0.000 0.970 51 S CA -0.441 57.685 58.200 -0.122 0.000 0.912 51 S CB -0.196 62.954 63.200 -0.083 0.000 0.790 51 S HN 0.645 nan 8.310 nan 0.000 0.504 52 D N 2.516 122.798 120.400 -0.196 0.000 2.533 52 D HA 0.012 4.647 4.640 -0.008 0.000 0.236 52 D C -1.738 174.385 176.300 -0.295 0.000 1.137 52 D CA -1.269 52.594 54.000 -0.228 0.000 0.867 52 D CB 1.084 41.714 40.800 -0.283 0.000 1.170 52 D HN 0.004 nan 8.370 nan 0.000 0.474 53 P HA -0.103 nan 4.420 nan 0.000 0.217 53 P C 1.221 178.379 177.300 -0.236 0.000 1.148 53 P CA 1.370 64.365 63.100 -0.174 0.000 0.834 53 P CB 0.098 31.738 31.700 -0.099 0.000 0.783 54 G N -0.646 107.957 108.800 -0.329 0.000 2.448 54 G HA2 -0.212 3.744 3.960 -0.008 0.000 0.219 54 G HA3 -0.212 3.744 3.960 -0.008 0.000 0.219 54 G C 1.565 176.077 174.900 -0.647 0.000 1.127 54 G CA 0.457 45.342 45.100 -0.358 0.000 0.766 54 G HN 0.177 nan 8.290 nan 0.000 0.552 55 V N 1.376 120.721 119.914 -0.949 0.000 2.295 55 V HA -0.142 3.973 4.120 -0.008 0.000 0.246 55 V C 3.296 179.218 176.094 -0.287 0.000 1.049 55 V CA 2.071 63.955 62.300 -0.693 0.000 1.024 55 V CB -0.802 30.672 31.823 -0.582 0.000 0.648 55 V HN 0.458 nan 8.190 nan 0.000 0.447 56 A N -0.650 122.035 122.820 -0.225 0.000 1.930 56 A HA -0.252 4.064 4.320 -0.008 0.000 0.217 56 A C 2.272 179.814 177.584 -0.070 0.000 1.175 56 A CA 1.928 53.893 52.037 -0.120 0.000 0.627 56 A CB -0.455 18.483 19.000 -0.102 0.000 0.815 56 A HN 0.638 nan 8.150 nan 0.000 0.443 57 E N -0.725 119.431 120.200 -0.073 0.000 2.047 57 E HA -0.174 4.171 4.350 -0.008 0.000 0.191 57 E C 1.876 178.493 176.600 0.028 0.000 0.987 57 E CA 1.255 57.645 56.400 -0.017 0.000 0.799 57 E CB -0.168 29.524 29.700 -0.013 0.000 0.752 57 E HN 0.410 nan 8.360 nan 0.000 0.449 58 L N 0.499 121.756 121.223 0.057 0.000 2.109 58 L HA 0.064 4.399 4.340 -0.008 0.000 0.207 58 L C 2.170 179.109 176.870 0.114 0.000 1.086 58 L CA 2.103 57.023 54.840 0.134 0.000 0.760 58 L CB -0.877 41.356 42.059 0.290 0.000 0.910 58 L HN 0.225 nan 8.230 nan 0.000 0.437 59 G N -0.912 107.923 108.800 0.058 0.000 2.442 59 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.219 59 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.219 59 G C 1.599 176.539 174.900 0.066 0.000 1.141 59 G CA 0.848 45.979 45.100 0.051 0.000 0.763 59 G HN 0.603 nan 8.290 nan 0.000 0.554 60 A N 0.737 123.589 122.820 0.053 0.000 1.898 60 A HA 0.034 4.349 4.320 -0.008 0.000 0.216 60 A C 2.310 179.950 177.584 0.094 0.000 1.181 60 A CA 1.886 53.963 52.037 0.066 0.000 0.620 60 A CB -0.306 18.721 19.000 0.045 0.000 0.819 60 A HN 0.385 nan 8.150 nan 0.000 0.442 61 K N -0.403 120.055 120.400 0.096 0.000 2.097 61 K HA -0.041 4.275 4.320 -0.008 0.000 0.205 61 K C 1.853 178.535 176.600 0.138 0.000 1.050 61 K CA 1.265 57.619 56.287 0.111 0.000 0.938 61 K CB -0.319 32.245 32.500 0.107 0.000 0.718 61 K HN 0.301 nan 8.250 nan 0.000 0.442 62 V N 1.773 121.779 119.914 0.153 0.000 2.261 62 V HA -0.241 3.875 4.120 -0.008 0.000 0.246 62 V C 2.215 178.404 176.094 0.158 0.000 1.047 62 V CA 1.465 63.867 62.300 0.171 0.000 1.015 62 V CB -0.349 31.581 31.823 0.179 0.000 0.642 62 V HN 0.316 nan 8.190 nan 0.000 0.446 63 L N -0.114 121.208 121.223 0.165 0.000 2.141 63 L HA -0.093 4.242 4.340 -0.008 0.000 0.209 63 L C 2.678 179.703 176.870 0.258 0.000 1.094 63 L CA 2.139 57.117 54.840 0.229 0.000 0.763 63 L CB -1.514 40.684 42.059 0.231 0.000 0.908 63 L HN 0.409 nan 8.230 nan 0.000 0.437 64 A N -0.640 122.296 122.820 0.194 0.000 1.933 64 A HA -0.263 4.052 4.320 -0.008 0.000 0.218 64 A C 2.206 179.847 177.584 0.096 0.000 1.175 64 A CA 1.632 53.771 52.037 0.169 0.000 0.628 64 A CB -0.392 18.686 19.000 0.130 0.000 0.814 64 A HN 0.392 nan 8.150 nan 0.000 0.444 65 Q N 0.058 119.910 119.800 0.086 0.000 2.119 65 Q HA -0.019 4.316 4.340 -0.008 0.000 0.201 65 Q C 1.690 177.680 176.000 -0.016 0.000 0.972 65 Q CA 1.604 57.439 55.803 0.053 0.000 0.847 65 Q CB -0.467 28.329 28.738 0.096 0.000 0.903 65 Q HN 0.692 nan 8.270 nan 0.000 0.433 66 I N -0.445 120.110 120.570 -0.025 0.000 2.315 66 I HA -0.170 3.995 4.170 -0.008 0.000 0.248 66 I C 2.052 177.897 176.117 -0.454 0.000 1.117 66 I CA 1.019 62.243 61.300 -0.127 0.000 1.404 66 I CB -0.566 37.430 38.000 -0.006 0.000 1.071 66 I HN 0.369 nan 8.210 nan 0.000 0.419 67 G N 0.485 108.947 108.800 -0.562 0.000 2.442 67 G HA2 -0.190 3.765 3.960 -0.008 0.000 0.219 67 G HA3 -0.190 3.765 3.960 -0.008 0.000 0.219 67 G C 1.692 176.350 174.900 -0.402 0.000 1.141 67 G CA 0.893 45.562 45.100 -0.719 0.000 0.763 67 G HN 0.253 nan 8.290 nan 0.000 0.554 68 V N 1.410 121.185 119.914 -0.231 0.000 2.358 68 V HA -0.081 4.034 4.120 -0.008 0.000 0.246 68 V C 3.311 179.205 176.094 -0.333 0.000 1.047 68 V CA 1.890 64.043 62.300 -0.244 0.000 1.035 68 V CB -0.796 30.971 31.823 -0.093 0.000 0.658 68 V HN 0.469 nan 8.190 nan 0.000 0.452 69 A N -0.164 122.531 122.820 -0.208 0.000 1.908 69 A HA -0.174 4.141 4.320 -0.008 0.000 0.218 69 A C 2.398 179.855 177.584 -0.213 0.000 1.181 69 A CA 2.104 54.054 52.037 -0.146 0.000 0.627 69 A CB -0.710 18.231 19.000 -0.098 0.000 0.818 69 A HN 0.334 nan 8.150 nan 0.000 0.445 70 V N 0.942 120.657 119.914 -0.331 0.000 2.343 70 V HA -0.240 3.875 4.120 -0.008 0.000 0.247 70 V C 2.957 178.897 176.094 -0.257 0.000 1.051 70 V CA 2.359 64.457 62.300 -0.338 0.000 1.036 70 V CB -0.815 30.677 31.823 -0.552 0.000 0.654 70 V HN 0.837 nan 8.190 nan 0.000 0.451 71 S N -0.653 114.858 115.700 -0.316 0.000 2.474 71 S HA -0.188 4.277 4.470 -0.008 0.000 0.235 71 S C 1.464 175.938 174.600 -0.211 0.000 0.997 71 S CA 1.378 59.417 58.200 -0.267 0.000 0.949 71 S CB -0.630 62.370 63.200 -0.332 0.000 0.766 71 S HN 0.823 nan 8.310 nan 0.000 0.517 72 H N -0.540 118.487 119.070 -0.072 0.000 2.594 72 H HA 0.391 4.942 4.556 -0.008 0.000 0.279 72 H C 1.218 176.506 175.328 -0.068 0.000 1.042 72 H CA -0.323 55.690 56.048 -0.059 0.000 1.177 72 H CB 0.264 29.994 29.762 -0.054 0.000 1.524 72 H HN 0.181 nan 8.280 nan 0.000 0.537 73 L N 0.702 121.923 121.223 -0.003 0.000 2.127 73 L HA -0.089 4.246 4.340 -0.008 0.000 0.211 73 L C 2.462 179.314 176.870 -0.031 0.000 1.089 73 L CA 1.661 56.474 54.840 -0.045 0.000 0.757 73 L CB -0.658 41.340 42.059 -0.103 0.000 0.899 73 L HN 0.403 nan 8.230 nan 0.000 0.434 74 G N -2.130 106.662 108.800 -0.014 0.000 2.534 74 G HA2 -0.166 3.789 3.960 -0.008 0.000 0.217 74 G HA3 -0.166 3.789 3.960 -0.008 0.000 0.217 74 G C 0.331 175.225 174.900 -0.011 0.000 1.128 74 G CA 0.422 45.514 45.100 -0.013 0.000 0.784 74 G HN 0.358 nan 8.290 nan 0.000 0.542 75 D N -0.268 120.130 120.400 -0.003 0.000 2.446 75 D HA 0.174 4.810 4.640 -0.008 0.000 0.251 75 D C 1.033 177.318 176.300 -0.026 0.000 1.137 75 D CA -0.530 53.459 54.000 -0.020 0.000 0.890 75 D CB 1.091 41.873 40.800 -0.030 0.000 1.071 75 D HN 0.237 nan 8.370 nan 0.000 0.528 76 E N 2.142 122.322 120.200 -0.032 0.000 2.058 76 E HA -0.160 4.185 4.350 -0.008 0.000 0.194 76 E C 1.745 178.319 176.600 -0.044 0.000 0.997 76 E CA 1.497 57.874 56.400 -0.038 0.000 0.801 76 E CB -0.001 29.675 29.700 -0.040 0.000 0.746 76 E HN 0.598 nan 8.360 nan 0.000 0.450 77 G N 1.054 109.826 108.800 -0.046 0.000 2.432 77 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.219 77 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.219 77 G C 1.559 176.422 174.900 -0.062 0.000 1.135 77 G CA 0.923 45.992 45.100 -0.051 0.000 0.767 77 G HN 0.211 nan 8.290 nan 0.000 0.550 78 K N -0.506 119.848 120.400 -0.077 0.000 2.025 78 K HA 0.015 4.330 4.320 -0.008 0.000 0.207 78 K C 2.446 178.990 176.600 -0.093 0.000 1.049 78 K CA 1.014 57.227 56.287 -0.124 0.000 0.933 78 K CB -0.234 32.144 32.500 -0.203 0.000 0.714 78 K HN 0.210 nan 8.250 nan 0.000 0.438 79 M N 1.171 120.750 119.600 -0.035 0.000 2.080 79 M HA -0.145 4.330 4.480 -0.008 0.000 0.260 79 M C 1.918 178.205 176.300 -0.021 0.000 1.068 79 M CA 1.554 56.862 55.300 0.014 0.000 1.109 79 M CB -0.363 32.244 32.600 0.011 0.000 1.342 79 M HN 0.059 nan 8.290 nan 0.000 0.405 80 V N 0.952 120.840 119.914 -0.043 0.000 2.343 80 V HA -0.239 3.877 4.120 -0.008 0.000 0.247 80 V C 2.767 178.829 176.094 -0.053 0.000 1.051 80 V CA 1.784 64.050 62.300 -0.056 0.000 1.036 80 V CB -1.541 30.245 31.823 -0.061 0.000 0.654 80 V HN 0.616 nan 8.190 nan 0.000 0.451 81 A N -0.278 122.512 122.820 -0.050 0.000 1.902 81 A HA -0.254 4.062 4.320 -0.008 0.000 0.217 81 A C 2.166 179.729 177.584 -0.034 0.000 1.181 81 A CA 1.964 53.973 52.037 -0.047 0.000 0.623 81 A CB -0.465 18.503 19.000 -0.053 0.000 0.818 81 A HN 0.642 nan 8.150 nan 0.000 0.443 82 E N -0.837 119.348 120.200 -0.024 0.000 2.031 82 E HA -0.189 4.156 4.350 -0.008 0.000 0.193 82 E C 2.029 178.632 176.600 0.006 0.000 0.994 82 E CA 1.403 57.806 56.400 0.005 0.000 0.800 82 E CB -0.288 29.438 29.700 0.044 0.000 0.752 82 E HN 0.459 nan 8.360 nan 0.000 0.447 83 M N 0.821 120.414 119.600 -0.011 0.000 2.229 83 M HA -0.095 4.380 4.480 -0.008 0.000 0.264 83 M C 2.091 178.361 176.300 -0.051 0.000 1.063 83 M CA 1.214 56.497 55.300 -0.029 0.000 1.114 83 M CB -0.673 31.892 32.600 -0.058 0.000 1.387 83 M HN -0.005 nan 8.290 nan 0.000 0.420 84 K N 0.200 120.567 120.400 -0.056 0.000 2.097 84 K HA -0.077 4.238 4.320 -0.008 0.000 0.206 84 K C 1.930 178.505 176.600 -0.042 0.000 1.049 84 K CA 1.389 57.638 56.287 -0.064 0.000 0.933 84 K CB 0.075 32.538 32.500 -0.062 0.000 0.717 84 K HN 0.244 nan 8.250 nan 0.000 0.442 85 A N 0.603 123.410 122.820 -0.021 0.000 1.930 85 A HA -0.097 4.219 4.320 -0.008 0.000 0.217 85 A C 2.193 179.790 177.584 0.021 0.000 1.175 85 A CA 1.368 53.402 52.037 -0.005 0.000 0.627 85 A CB -0.523 18.480 19.000 0.005 0.000 0.815 85 A HN 0.152 nan 8.150 nan 0.000 0.443 86 V N 0.012 119.954 119.914 0.047 0.000 2.332 86 V HA -0.207 3.909 4.120 -0.008 0.000 0.248 86 V C 2.801 178.986 176.094 0.151 0.000 1.055 86 V CA 1.979 64.354 62.300 0.125 0.000 1.038 86 V CB -1.448 30.447 31.823 0.120 0.000 0.651 86 V HN 0.612 nan 8.190 nan 0.000 0.450 87 G N -0.304 108.501 108.800 0.008 0.000 2.418 87 G HA2 -0.202 3.754 3.960 -0.008 0.000 0.217 87 G HA3 -0.202 3.754 3.960 -0.008 0.000 0.217 87 G C 1.670 176.561 174.900 -0.015 0.000 1.158 87 G CA 1.173 46.244 45.100 -0.048 0.000 0.771 87 G HN 0.387 nan 8.290 nan 0.000 0.545 88 V N 0.767 120.659 119.914 -0.037 0.000 2.407 88 V HA -0.178 3.937 4.120 -0.008 0.000 0.248 88 V C 2.914 178.937 176.094 -0.118 0.000 1.055 88 V CA 1.918 64.180 62.300 -0.064 0.000 1.049 88 V CB -0.447 31.343 31.823 -0.054 0.000 0.662 88 V HN 0.338 nan 8.190 nan 0.000 0.455 89 R N -0.776 119.641 120.500 -0.138 0.000 2.120 89 R HA -0.139 4.197 4.340 -0.008 0.000 0.234 89 R C 2.128 177.894 176.300 -0.890 0.000 1.123 89 R CA 1.340 57.204 56.100 -0.394 0.000 0.975 89 R CB -0.413 29.728 30.300 -0.264 0.000 0.866 89 R HN 0.583 nan 8.270 nan 0.000 0.446 90 H N 0.601 119.321 119.070 -0.584 0.000 2.545 90 H HA 0.011 4.562 4.556 -0.009 0.000 0.282 90 H C 1.567 176.729 175.328 -0.276 0.000 1.020 90 H CA 0.867 56.647 56.048 -0.446 0.000 1.243 90 H CB 0.087 29.828 29.762 -0.035 0.000 1.377 90 H HN 0.110 nan 8.280 nan 0.000 0.581 91 K N -0.512 119.787 120.400 -0.168 0.000 2.103 91 K HA -0.070 4.245 4.320 -0.008 0.000 0.207 91 K C 1.931 178.442 176.600 -0.149 0.000 1.048 91 K CA 1.301 57.511 56.287 -0.127 0.000 0.930 91 K CB -0.002 32.429 32.500 -0.114 0.000 0.716 91 K HN 0.320 nan 8.250 nan 0.000 0.444 92 G N -0.436 108.231 108.800 -0.221 0.000 3.337 92 G HA2 0.017 3.973 3.960 -0.008 0.000 0.246 92 G HA3 0.017 3.973 3.960 -0.008 0.000 0.246 92 G C -0.345 174.590 174.900 0.058 0.000 1.131 92 G CA -0.227 44.809 45.100 -0.106 0.000 0.773 92 G HN -0.001 nan 8.290 nan 0.000 0.544 93 Y N 0.016 120.253 120.300 -0.105 0.000 2.376 93 Y HA 0.569 5.116 4.550 -0.005 0.000 0.325 93 Y C 1.297 177.128 175.900 -0.116 0.000 1.199 93 Y CA -0.821 57.198 58.100 -0.135 0.000 1.206 93 Y CB 1.068 39.378 38.460 -0.250 0.000 1.229 93 Y HN 0.322 nan 8.280 nan 0.000 0.480 94 G N 2.188 111.007 108.800 0.033 0.000 2.622 94 G HA2 -0.425 3.530 3.960 -0.008 0.000 0.307 94 G HA3 -0.425 3.530 3.960 -0.008 0.000 0.307 94 G C 0.854 175.749 174.900 -0.009 0.000 1.226 94 G CA 0.680 45.751 45.100 -0.048 0.000 0.997 94 G HN 0.875 nan 8.290 nan 0.000 0.551 95 N N 1.634 120.338 118.700 0.007 0.000 2.461 95 N HA 0.028 4.763 4.740 -0.008 0.000 0.188 95 N C 0.967 176.506 175.510 0.047 0.000 1.134 95 N CA 1.392 54.482 53.050 0.067 0.000 0.878 95 N CB -0.170 38.387 38.487 0.117 0.000 0.972 95 N HN 1.009 nan 8.380 nan 0.000 0.456 96 K N -1.240 119.132 120.400 -0.045 0.000 3.209 96 K HA -0.215 4.100 4.320 -0.008 0.000 0.289 96 K C -0.842 175.507 176.600 -0.419 0.000 1.191 96 K CA 1.128 57.298 56.287 -0.194 0.000 0.851 96 K CB -2.131 30.225 32.500 -0.239 0.000 1.242 96 K HN 0.600 nan 8.250 nan 0.000 0.480 97 H N -0.241 118.856 119.070 0.046 0.000 2.674 97 H HA 0.327 4.878 4.556 -0.008 0.000 0.235 97 H C -0.235 175.142 175.328 0.081 0.000 1.330 97 H CA -0.538 55.539 56.048 0.049 0.000 1.052 97 H CB 0.323 30.117 29.762 0.054 0.000 1.954 97 H HN 0.092 nan 8.280 nan 0.000 0.566 98 I N 1.916 122.566 120.570 0.133 0.000 2.517 98 I HA 0.021 4.186 4.170 -0.008 0.000 0.285 98 I C 0.187 176.319 176.117 0.024 0.000 1.106 98 I CA 0.394 61.788 61.300 0.158 0.000 1.402 98 I CB 0.469 38.575 38.000 0.176 0.000 1.399 98 I HN 0.193 nan 8.210 nan 0.000 0.535 99 K N 4.451 124.665 120.400 -0.310 0.000 2.123 99 K HA 0.510 4.825 4.320 -0.008 0.000 0.259 99 K C 0.843 177.331 176.600 -0.187 0.000 0.960 99 K CA -0.559 55.472 56.287 -0.426 0.000 0.872 99 K CB 1.753 33.759 32.500 -0.824 0.000 1.079 99 K HN 0.652 nan 8.250 nan 0.000 0.440 100 A N 1.967 124.752 122.820 -0.059 0.000 1.978 100 A HA -0.194 4.121 4.320 -0.008 0.000 0.220 100 A C 1.541 179.219 177.584 0.157 0.000 1.170 100 A CA 1.663 53.732 52.037 0.054 0.000 0.636 100 A CB -0.417 18.547 19.000 -0.061 0.000 0.810 100 A HN 0.823 nan 8.150 nan 0.000 0.448 101 E N -0.808 119.390 120.200 -0.002 0.000 2.204 101 E HA -0.161 4.184 4.350 -0.008 0.000 0.195 101 E C 1.421 178.176 176.600 0.258 0.000 0.990 101 E CA 1.109 57.557 56.400 0.081 0.000 0.821 101 E CB -0.413 29.303 29.700 0.027 0.000 0.750 101 E HN 0.787 nan 8.360 nan 0.000 0.477 102 Y N -1.262 119.139 120.300 0.169 0.000 2.457 102 Y HA -0.004 4.542 4.550 -0.006 0.000 0.292 102 Y C 1.537 177.421 175.900 -0.026 0.000 1.125 102 Y CA -0.021 58.119 58.100 0.066 0.000 1.254 102 Y CB -0.640 37.793 38.460 -0.045 0.000 1.012 102 Y HN 0.079 nan 8.280 nan 0.000 0.555 103 F N 0.243 120.309 119.950 0.193 0.000 2.325 103 F HA -0.076 4.447 4.527 -0.007 0.000 0.299 103 F C 2.358 178.280 175.800 0.202 0.000 1.090 103 F CA 1.209 59.307 58.000 0.163 0.000 1.392 103 F CB -0.340 38.720 39.000 0.099 0.000 1.053 103 F HN 0.076 nan 8.300 nan 0.000 0.521 104 E N 1.089 121.485 120.200 0.327 0.000 2.028 104 E HA -0.162 4.184 4.350 -0.008 0.000 0.191 104 E C -0.493 176.179 176.600 0.118 0.000 0.988 104 E CA 1.239 57.783 56.400 0.240 0.000 0.799 104 E CB -0.986 28.825 29.700 0.186 0.000 0.755 104 E HN 0.146 nan 8.360 nan 0.000 0.447 105 P HA -0.169 nan 4.420 nan 0.000 0.219 105 P C 1.682 178.907 177.300 -0.125 0.000 1.146 105 P CA 0.831 63.970 63.100 0.065 0.000 0.808 105 P CB -0.052 31.703 31.700 0.091 0.000 0.779 106 L N 0.559 121.523 121.223 -0.432 0.000 2.083 106 L HA 0.027 4.363 4.340 -0.008 0.000 0.209 106 L C 2.518 179.089 176.870 -0.498 0.000 1.083 106 L CA 2.276 56.649 54.840 -0.778 0.000 0.752 106 L CB -1.629 40.000 42.059 -0.718 0.000 0.899 106 L HN -0.044 nan 8.230 nan 0.000 0.433 107 G N -1.001 107.486 108.800 -0.522 0.000 2.440 107 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.218 107 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.218 107 G C 1.603 176.233 174.900 -0.450 0.000 1.154 107 G CA 0.827 45.333 45.100 -0.991 0.000 0.767 107 G HN 0.632 nan 8.290 nan 0.000 0.552 108 A N 0.788 123.484 122.820 -0.206 0.000 1.902 108 A HA 0.019 4.334 4.320 -0.008 0.000 0.217 108 A C 2.710 180.245 177.584 -0.082 0.000 1.181 108 A CA 2.248 54.234 52.037 -0.085 0.000 0.623 108 A CB -0.607 18.399 19.000 0.011 0.000 0.818 108 A HN 0.313 nan 8.150 nan 0.000 0.443 109 S N -0.493 115.156 115.700 -0.085 0.000 2.382 109 S HA -0.128 4.337 4.470 -0.008 0.000 0.228 109 S C 1.841 176.375 174.600 -0.110 0.000 1.027 109 S CA 1.366 59.535 58.200 -0.051 0.000 0.991 109 S CB -0.417 62.784 63.200 0.001 0.000 0.823 109 S HN 0.479 nan 8.310 nan 0.000 0.469 110 L N 1.378 122.483 121.223 -0.197 0.000 2.017 110 L HA -0.008 4.328 4.340 -0.008 0.000 0.208 110 L C 1.919 178.679 176.870 -0.184 0.000 1.073 110 L CA 1.590 56.312 54.840 -0.197 0.000 0.745 110 L CB -0.680 41.212 42.059 -0.279 0.000 0.894 110 L HN 0.167 nan 8.230 nan 0.000 0.432 111 L N -0.880 120.235 121.223 -0.179 0.000 2.131 111 L HA -0.150 4.185 4.340 -0.008 0.000 0.210 111 L C 2.800 179.616 176.870 -0.089 0.000 1.092 111 L CA 1.898 56.657 54.840 -0.135 0.000 0.759 111 L CB -1.153 40.864 42.059 -0.070 0.000 0.903 111 L HN 0.425 nan 8.230 nan 0.000 0.435 112 S N -0.991 114.670 115.700 -0.065 0.000 2.368 112 S HA -0.154 4.311 4.470 -0.008 0.000 0.224 112 S C 2.181 176.767 174.600 -0.024 0.000 1.029 112 S CA 1.137 59.319 58.200 -0.030 0.000 0.988 112 S CB -0.150 63.037 63.200 -0.021 0.000 0.838 112 S HN 0.442 nan 8.310 nan 0.000 0.462 113 A N 1.317 124.103 122.820 -0.056 0.000 1.930 113 A HA 0.022 4.338 4.320 -0.008 0.000 0.217 113 A C 2.233 179.799 177.584 -0.029 0.000 1.175 113 A CA 1.512 53.521 52.037 -0.047 0.000 0.627 113 A CB -0.621 18.335 19.000 -0.074 0.000 0.815 113 A HN 0.627 nan 8.150 nan 0.000 0.443 114 M N -1.115 118.425 119.600 -0.100 0.000 2.117 114 M HA -0.179 4.296 4.480 -0.008 0.000 0.262 114 M C 2.202 178.451 176.300 -0.085 0.000 1.065 114 M CA 2.039 57.251 55.300 -0.146 0.000 1.114 114 M CB -0.374 32.050 32.600 -0.294 0.000 1.361 114 M HN 0.633 nan 8.290 nan 0.000 0.408 115 E N -0.195 119.975 120.200 -0.050 0.000 2.077 115 E HA -0.268 4.077 4.350 -0.008 0.000 0.193 115 E C 2.069 178.674 176.600 0.007 0.000 0.989 115 E CA 1.166 57.556 56.400 -0.016 0.000 0.800 115 E CB -0.170 29.530 29.700 -0.000 0.000 0.746 115 E HN 0.521 nan 8.360 nan 0.000 0.452 116 H N 0.334 119.370 119.070 -0.056 0.000 2.387 116 H HA -0.154 4.397 4.556 -0.008 0.000 0.299 116 H C 2.240 177.536 175.328 -0.054 0.000 1.099 116 H CA 1.991 58.010 56.048 -0.048 0.000 1.315 116 H CB 0.178 29.911 29.762 -0.047 0.000 1.380 116 H HN 0.052 nan 8.280 nan 0.000 0.513 117 R N 0.978 121.471 120.500 -0.011 0.000 2.055 117 R HA -0.011 4.325 4.340 -0.008 0.000 0.226 117 R C 2.592 178.834 176.300 -0.097 0.000 1.135 117 R CA 1.618 57.676 56.100 -0.070 0.000 0.959 117 R CB -0.271 29.998 30.300 -0.051 0.000 0.854 117 R HN 0.508 nan 8.270 nan 0.000 0.431 118 I N -2.289 118.234 120.570 -0.078 0.000 3.883 118 I HA 0.425 4.590 4.170 -0.008 0.000 0.326 118 I C 1.009 177.096 176.117 -0.051 0.000 1.283 118 I CA 0.267 61.528 61.300 -0.065 0.000 1.161 118 I CB 0.168 38.137 38.000 -0.051 0.000 1.012 118 I HN 0.341 nan 8.210 nan 0.000 0.421 119 G N 2.207 110.971 108.800 -0.059 0.000 2.629 119 G HA2 -0.409 3.546 3.960 -0.008 0.000 0.313 119 G HA3 -0.409 3.546 3.960 -0.008 0.000 0.313 119 G C 0.996 175.883 174.900 -0.021 0.000 1.217 119 G CA 0.471 45.542 45.100 -0.048 0.000 0.994 119 G HN 0.585 nan 8.290 nan 0.000 0.549 120 G N -0.076 108.715 108.800 -0.016 0.000 2.498 120 G HA2 0.009 3.964 3.960 -0.008 0.000 0.219 120 G HA3 0.009 3.964 3.960 -0.008 0.000 0.219 120 G C 1.591 176.497 174.900 0.010 0.000 1.119 120 G CA 1.658 46.757 45.100 -0.002 0.000 0.766 120 G HN 0.745 nan 8.290 nan 0.000 0.552 121 K N -0.911 119.494 120.400 0.009 0.000 2.283 121 K HA 0.081 4.396 4.320 -0.008 0.000 0.202 121 K C 1.125 177.754 176.600 0.049 0.000 1.048 121 K CA 0.263 56.566 56.287 0.027 0.000 0.948 121 K CB 0.008 32.521 32.500 0.022 0.000 0.742 121 K HN 0.267 nan 8.250 nan 0.000 0.458 122 M N 2.914 122.535 119.600 0.036 0.000 3.422 122 M HA 0.040 4.515 4.480 -0.008 0.000 0.248 122 M C -0.568 175.765 176.300 0.054 0.000 1.433 122 M CA -0.602 54.730 55.300 0.053 0.000 1.592 122 M CB -0.586 32.025 32.600 0.018 0.000 1.078 122 M HN 0.037 nan 8.290 nan 0.000 0.578 123 N N 0.957 119.696 118.700 0.064 0.000 2.374 123 N HA 0.447 5.183 4.740 -0.008 0.000 0.284 123 N C 1.000 176.549 175.510 0.065 0.000 1.280 123 N CA 0.088 53.171 53.050 0.054 0.000 0.963 123 N CB -0.189 38.326 38.487 0.047 0.000 1.141 123 N HN 0.261 nan 8.380 nan 0.000 0.565 124 A N -0.601 122.251 122.820 0.054 0.000 1.908 124 A HA -0.049 4.266 4.320 -0.008 0.000 0.218 124 A C 2.192 179.815 177.584 0.065 0.000 1.181 124 A CA 2.531 54.601 52.037 0.055 0.000 0.627 124 A CB -1.650 17.375 19.000 0.042 0.000 0.818 124 A HN 0.854 nan 8.150 nan 0.000 0.445 125 A N -0.300 122.557 122.820 0.061 0.000 1.902 125 A HA 0.183 4.498 4.320 -0.008 0.000 0.217 125 A C 2.516 180.153 177.584 0.089 0.000 1.181 125 A CA 2.081 54.154 52.037 0.061 0.000 0.623 125 A CB -1.024 18.005 19.000 0.048 0.000 0.818 125 A HN 1.081 nan 8.150 nan 0.000 0.443 126 A N -0.307 122.586 122.820 0.121 0.000 1.902 126 A HA -0.166 4.149 4.320 -0.008 0.000 0.217 126 A C 2.134 179.886 177.584 0.281 0.000 1.181 126 A CA 1.866 54.029 52.037 0.211 0.000 0.623 126 A CB -0.424 18.706 19.000 0.216 0.000 0.818 126 A HN 0.525 nan 8.150 nan 0.000 0.443 127 K N -0.750 119.765 120.400 0.192 0.000 2.057 127 K HA -0.180 4.135 4.320 -0.008 0.000 0.206 127 K C 1.850 178.554 176.600 0.174 0.000 1.050 127 K CA 1.598 57.994 56.287 0.182 0.000 0.935 127 K CB -0.214 32.352 32.500 0.110 0.000 0.715 127 K HN 0.639 nan 8.250 nan 0.000 0.439 128 D N 0.309 120.783 120.400 0.124 0.000 2.097 128 D HA -0.147 4.488 4.640 -0.008 0.000 0.195 128 D C 1.747 178.101 176.300 0.091 0.000 0.989 128 D CA 1.406 55.463 54.000 0.095 0.000 0.827 128 D CB 0.066 40.904 40.800 0.063 0.000 0.966 128 D HN 0.193 nan 8.370 nan 0.000 0.456 129 A N -0.501 122.361 122.820 0.070 0.000 1.930 129 A HA -0.094 4.221 4.320 -0.008 0.000 0.217 129 A C 2.053 179.613 177.584 -0.039 0.000 1.175 129 A CA 1.107 53.132 52.037 -0.019 0.000 0.627 129 A CB -1.303 17.646 19.000 -0.085 0.000 0.815 129 A HN 0.540 nan 8.150 nan 0.000 0.443 130 W N -0.441 120.902 121.300 0.071 0.000 2.467 130 W HA 0.080 4.735 4.660 -0.008 0.000 0.275 130 W C 2.633 179.221 176.519 0.116 0.000 1.239 130 W CA 0.949 58.350 57.345 0.093 0.000 1.266 130 W CB 0.122 29.637 29.460 0.092 0.000 1.112 130 W HN 0.397 nan 8.180 nan 0.000 0.576 131 A N 0.095 123.099 122.820 0.307 0.000 1.930 131 A HA -0.033 4.282 4.320 -0.008 0.000 0.217 131 A C 2.014 179.720 177.584 0.202 0.000 1.175 131 A CA 1.935 54.118 52.037 0.244 0.000 0.627 131 A CB -1.108 17.991 19.000 0.164 0.000 0.815 131 A HN 0.167 nan 8.150 nan 0.000 0.443 132 A N -0.057 122.836 122.820 0.122 0.000 1.873 132 A HA 0.218 4.533 4.320 -0.008 0.000 0.215 132 A C 2.508 180.113 177.584 0.036 0.000 1.186 132 A CA 1.930 54.001 52.037 0.057 0.000 0.616 132 A CB -1.022 17.984 19.000 0.009 0.000 0.823 132 A HN 0.986 nan 8.150 nan 0.000 0.442 133 A N -1.474 121.354 122.820 0.015 0.000 1.902 133 A HA -0.129 4.186 4.320 -0.008 0.000 0.217 133 A C 2.166 179.798 177.584 0.081 0.000 1.181 133 A CA 1.711 53.727 52.037 -0.035 0.000 0.623 133 A CB -0.871 17.994 19.000 -0.224 0.000 0.818 133 A HN 0.724 nan 8.150 nan 0.000 0.443 134 Y N 0.946 121.330 120.300 0.140 0.000 2.224 134 Y HA -0.062 4.484 4.550 -0.007 0.000 0.289 134 Y C 2.426 178.373 175.900 0.078 0.000 1.146 134 Y CA 1.314 59.504 58.100 0.151 0.000 1.182 134 Y CB -0.757 37.817 38.460 0.189 0.000 0.983 134 Y HN 0.232 nan 8.280 nan 0.000 0.524 135 G N -0.153 108.666 108.800 0.031 0.000 2.440 135 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.218 135 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.218 135 G C 1.310 176.120 174.900 -0.151 0.000 1.154 135 G CA 1.304 46.368 45.100 -0.060 0.000 0.767 135 G HN 0.394 nan 8.290 nan 0.000 0.552 136 D N 0.277 120.608 120.400 -0.115 0.000 2.149 136 D HA 0.008 4.643 4.640 -0.008 0.000 0.201 136 D C 2.579 178.783 176.300 -0.160 0.000 0.972 136 D CA 0.273 54.199 54.000 -0.123 0.000 0.835 136 D CB -0.072 40.675 40.800 -0.088 0.000 0.966 136 D HN 0.371 nan 8.370 nan 0.000 0.476 137 I N 1.065 121.528 120.570 -0.177 0.000 2.163 137 I HA -0.241 3.924 4.170 -0.008 0.000 0.240 137 I C 2.455 178.415 176.117 -0.261 0.000 1.081 137 I CA 1.252 62.448 61.300 -0.172 0.000 1.353 137 I CB -0.208 37.732 38.000 -0.101 0.000 1.054 137 I HN -0.003 nan 8.210 nan 0.000 0.407 138 S N 0.677 116.106 115.700 -0.452 0.000 2.406 138 S HA -0.046 4.419 4.470 -0.008 0.000 0.228 138 S C 2.143 176.458 174.600 -0.475 0.000 1.020 138 S CA 0.820 58.719 58.200 -0.502 0.000 0.965 138 S CB -1.004 61.775 63.200 -0.702 0.000 0.798 138 S HN 0.464 nan 8.310 nan 0.000 0.488 139 G N 1.583 110.172 108.800 -0.352 0.000 2.418 139 G HA2 0.050 4.005 3.960 -0.008 0.000 0.217 139 G HA3 0.050 4.005 3.960 -0.008 0.000 0.217 139 G C 1.665 176.416 174.900 -0.248 0.000 1.158 139 G CA 0.790 45.725 45.100 -0.274 0.000 0.771 139 G HN 0.774 nan 8.290 nan 0.000 0.545 140 A N 0.320 123.012 122.820 -0.212 0.000 1.930 140 A HA 0.159 4.474 4.320 -0.008 0.000 0.217 140 A C 2.363 179.832 177.584 -0.191 0.000 1.175 140 A CA 1.330 53.266 52.037 -0.168 0.000 0.627 140 A CB -0.396 18.527 19.000 -0.128 0.000 0.815 140 A HN 0.388 nan 8.150 nan 0.000 0.443 141 L N -0.395 120.682 121.223 -0.243 0.000 2.017 141 L HA -0.149 4.186 4.340 -0.008 0.000 0.208 141 L C 2.372 179.044 176.870 -0.330 0.000 1.073 141 L CA 1.553 56.236 54.840 -0.263 0.000 0.745 141 L CB -0.256 41.631 42.059 -0.287 0.000 0.894 141 L HN 0.420 nan 8.230 nan 0.000 0.432 142 I N -0.362 119.919 120.570 -0.482 0.000 2.264 142 I HA -0.332 3.833 4.170 -0.008 0.000 0.248 142 I C 2.721 178.685 176.117 -0.255 0.000 1.111 142 I CA 1.529 62.556 61.300 -0.455 0.000 1.382 142 I CB -0.363 37.319 38.000 -0.532 0.000 1.060 142 I HN 0.459 nan 8.210 nan 0.000 0.418 143 S N 0.673 116.248 115.700 -0.210 0.000 2.402 143 S HA -0.096 4.370 4.470 -0.008 0.000 0.229 143 S C 2.155 176.684 174.600 -0.119 0.000 1.021 143 S CA 1.016 59.130 58.200 -0.144 0.000 0.974 143 S CB -1.116 62.011 63.200 -0.123 0.000 0.800 143 S HN 0.476 nan 8.310 nan 0.000 0.484 144 G N 1.803 110.530 108.800 -0.123 0.000 2.402 144 G HA2 -0.024 3.932 3.960 -0.008 0.000 0.216 144 G HA3 -0.024 3.932 3.960 -0.008 0.000 0.216 144 G C 1.408 176.257 174.900 -0.086 0.000 1.162 144 G CA 0.706 45.751 45.100 -0.093 0.000 0.777 144 G HN 0.446 nan 8.290 nan 0.000 0.539 145 L N -0.046 121.116 121.223 -0.103 0.000 2.042 145 L HA -0.116 4.219 4.340 -0.008 0.000 0.210 145 L C 2.718 179.545 176.870 -0.071 0.000 1.076 145 L CA 1.565 56.360 54.840 -0.076 0.000 0.749 145 L CB -0.176 41.833 42.059 -0.083 0.000 0.893 145 L HN 0.360 nan 8.230 nan 0.000 0.432 146 Q N -0.816 118.932 119.800 -0.086 0.000 2.360 146 Q HA 0.040 4.375 4.340 -0.008 0.000 0.202 146 Q C 0.988 176.951 176.000 -0.061 0.000 0.915 146 Q CA 0.050 55.810 55.803 -0.071 0.000 0.943 146 Q CB 0.384 29.073 28.738 -0.080 0.000 1.064 146 Q HN 0.526 nan 8.270 nan 0.000 0.511 147 S N 0.000 115.662 115.700 -0.063 0.000 2.498 147 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 147 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 147 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517