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 1m90_1_F DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.874 175.800 0.123 0.000 0.967 10 F CA 0.000 58.071 58.000 0.118 0.000 1.383 10 F CB 0.000 39.073 39.000 0.122 0.000 1.145 11 H N 2.317 120.627 119.070 -1.267 0.000 2.190 11 H HA 0.248 4.804 4.556 -0.000 0.000 0.357 11 H C 1.211 176.332 175.328 -0.344 0.000 1.993 11 H CA 1.042 56.678 56.048 -0.687 0.000 1.395 11 H CB -0.047 29.179 29.762 -0.894 0.000 1.620 11 H HN 0.755 nan 8.280 nan 0.000 0.530 12 E N -1.943 117.936 120.200 -0.536 0.000 5.086 12 E HA -0.223 4.127 4.350 -0.000 0.000 0.187 12 E C 0.956 177.434 176.600 -0.204 0.000 1.056 12 E CA 1.611 57.750 56.400 -0.435 0.000 2.105 12 E CB -0.775 28.524 29.700 -0.667 0.000 1.787 12 E HN 0.556 nan 8.360 nan 0.000 0.445 13 M N -0.411 119.089 119.600 -0.166 0.000 2.356 13 M HA 0.221 4.701 4.480 -0.000 0.000 0.262 13 M C 1.293 177.621 176.300 0.047 0.000 1.097 13 M CA 0.432 55.709 55.300 -0.039 0.000 0.991 13 M CB 0.491 33.080 32.600 -0.019 0.000 1.450 13 M HN 0.086 nan 8.290 nan 0.000 0.495 14 R N 0.792 121.299 120.500 0.013 0.000 2.469 14 R HA 0.161 4.501 4.340 -0.000 0.000 0.250 14 R C 0.024 176.309 176.300 -0.024 0.000 0.909 14 R CA 0.157 56.281 56.100 0.040 0.000 1.050 14 R CB 0.821 31.200 30.300 0.131 0.000 1.256 14 R HN 0.538 nan 8.270 nan 0.000 0.550 15 E N 2.571 122.753 120.200 -0.031 0.000 2.290 15 E HA 0.265 4.615 4.350 -0.000 0.000 0.277 15 E C -2.404 174.096 176.600 -0.167 0.000 1.035 15 E CA -2.129 54.245 56.400 -0.044 0.000 0.873 15 E CB 0.444 30.155 29.700 0.019 0.000 1.029 15 E HN -0.179 nan 8.360 nan 0.000 0.419 16 P HA -0.102 nan 4.420 nan 0.000 0.271 16 P C -0.716 176.063 177.300 -0.868 0.000 1.228 16 P CA 0.322 63.044 63.100 -0.629 0.000 0.797 16 P CB 0.372 31.576 31.700 -0.827 0.000 0.914 17 R N -0.473 119.553 120.500 -0.790 0.000 2.709 17 R HA 0.509 4.849 4.340 -0.000 0.000 0.270 17 R C -1.566 174.598 176.300 -0.227 0.000 1.038 17 R CA -0.864 54.972 56.100 -0.439 0.000 0.872 17 R CB 0.513 30.706 30.300 -0.180 0.000 1.259 17 R HN 0.186 nan 8.270 nan 0.000 0.473 18 I N 1.548 122.123 120.570 0.009 0.000 2.325 18 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 18 I C -0.152 175.965 176.117 0.000 0.000 1.019 18 I CA -0.176 61.160 61.300 0.059 0.000 1.302 18 I CB 1.455 39.555 38.000 0.165 0.000 1.401 18 I HN 0.595 nan 8.210 nan 0.000 0.485 19 E N 9.221 129.392 120.200 -0.048 0.000 2.141 19 E HA 0.243 4.593 4.350 -0.000 0.000 0.259 19 E C -0.974 175.595 176.600 -0.051 0.000 0.883 19 E CA -0.709 55.657 56.400 -0.057 0.000 0.744 19 E CB 0.866 30.496 29.700 -0.117 0.000 1.150 19 E HN 0.598 nan 8.360 nan 0.000 0.420 20 K N 0.005 120.386 120.400 -0.032 0.000 7.548 20 K HA -0.145 4.175 4.320 -0.000 0.000 0.614 20 K C -1.849 174.706 176.600 -0.074 0.000 2.594 20 K CA 0.377 56.634 56.287 -0.050 0.000 1.990 20 K CB -0.928 31.542 32.500 -0.051 0.000 2.036 20 K HN 0.169 nan 8.250 nan 0.000 0.281 21 V N 3.779 123.631 119.914 -0.103 0.000 2.409 21 V HA 0.287 4.407 4.120 -0.000 0.000 0.290 21 V C -0.289 175.674 176.094 -0.218 0.000 1.017 21 V CA -0.891 61.320 62.300 -0.149 0.000 0.841 21 V CB 1.769 33.527 31.823 -0.109 0.000 1.003 21 V HN 0.540 nan 8.190 nan 0.000 0.426 22 V N 6.084 125.874 119.914 -0.206 0.000 2.368 22 V HA 0.285 4.405 4.120 -0.000 0.000 0.266 22 V C 0.234 176.199 176.094 -0.215 0.000 1.045 22 V CA -0.474 61.710 62.300 -0.193 0.000 0.899 22 V CB 1.489 33.223 31.823 -0.149 0.000 1.006 22 V HN 0.721 nan 8.190 nan 0.000 0.470 23 V N 3.694 123.461 119.914 -0.245 0.000 2.318 23 V HA 0.613 4.733 4.120 -0.000 0.000 0.271 23 V C -0.220 175.822 176.094 -0.086 0.000 1.030 23 V CA -0.234 61.934 62.300 -0.220 0.000 0.844 23 V CB 0.888 32.495 31.823 -0.360 0.000 1.015 23 V HN 0.978 nan 8.190 nan 0.000 0.460 24 H N 6.104 125.082 119.070 -0.154 0.000 2.768 24 H HA 0.620 5.176 4.556 -0.000 0.000 0.371 24 H C -1.666 173.605 175.328 -0.094 0.000 1.151 24 H CA -1.519 54.460 56.048 -0.115 0.000 1.165 24 H CB 2.346 32.043 29.762 -0.109 0.000 1.722 24 H HN 0.689 nan 8.280 nan 0.000 0.543 25 M N 3.545 122.677 119.600 -0.781 0.000 2.131 25 M HA 0.236 4.716 4.480 -0.000 0.000 0.345 25 M C 0.544 176.394 176.300 -0.750 0.000 1.060 25 M CA -0.713 54.187 55.300 -0.667 0.000 1.011 25 M CB 1.498 33.922 32.600 -0.295 0.000 1.328 25 M HN 0.837 nan 8.290 nan 0.000 0.396 26 G N 4.876 113.157 108.800 -0.865 0.000 2.852 26 G HA2 0.328 4.288 3.960 -0.000 0.000 0.280 26 G HA3 0.328 4.288 3.960 -0.000 0.000 0.280 26 G C 0.258 175.069 174.900 -0.148 0.000 0.731 26 G CA -0.237 44.746 45.100 -0.195 0.000 2.037 26 G HN 0.645 nan 8.290 nan 0.000 0.560 27 I N 0.435 120.894 120.570 -0.185 0.000 3.394 27 I HA 0.353 4.523 4.170 -0.000 0.000 0.264 27 I C 1.564 177.513 176.117 -0.281 0.000 1.184 27 I CA -0.403 60.748 61.300 -0.248 0.000 0.890 27 I CB 0.930 38.754 38.000 -0.292 0.000 1.619 27 I HN 0.288 nan 8.210 nan 0.000 0.820 28 G N -0.071 108.411 108.800 -0.531 0.000 3.774 28 G HA2 0.454 4.414 3.960 -0.000 0.000 0.287 28 G HA3 0.454 4.414 3.960 -0.000 0.000 0.287 28 G C -0.409 174.287 174.900 -0.340 0.000 1.030 28 G CA 0.084 44.972 45.100 -0.354 0.000 0.824 28 G HN 0.865 nan 8.290 nan 0.000 0.518 36 N N 0.481 119.188 118.700 0.013 0.000 2.322 36 N HA -0.194 4.546 4.740 -0.000 0.000 0.189 36 N C 1.476 176.984 175.510 -0.002 0.000 1.012 36 N CA 2.170 55.223 53.050 0.006 0.000 0.880 36 N CB -0.644 37.849 38.487 0.010 0.000 0.967 36 N HN 1.099 nan 8.380 nan 0.000 0.439 37 A N 0.956 123.770 122.820 -0.009 0.000 2.019 37 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 37 A C 2.126 179.695 177.584 -0.026 0.000 1.164 37 A CA 1.166 53.189 52.037 -0.023 0.000 0.644 37 A CB -0.546 18.427 19.000 -0.045 0.000 0.805 37 A HN 0.441 nan 8.150 nan 0.000 0.449 38 E N 0.372 120.557 120.200 -0.024 0.000 2.065 38 E HA -0.262 4.088 4.350 -0.000 0.000 0.201 38 E C 1.460 178.050 176.600 -0.016 0.000 1.016 38 E CA 1.406 57.792 56.400 -0.023 0.000 0.818 38 E CB -0.363 29.326 29.700 -0.018 0.000 0.749 38 E HN 0.600 nan 8.360 nan 0.000 0.453 39 D N 0.787 121.181 120.400 -0.010 0.000 2.192 39 D HA -0.243 4.397 4.640 -0.000 0.000 0.189 39 D C 2.185 178.485 176.300 -0.000 0.000 1.007 39 D CA 1.933 55.931 54.000 -0.004 0.000 0.859 39 D CB -0.572 40.226 40.800 -0.002 0.000 0.936 39 D HN 0.430 nan 8.370 nan 0.000 0.447 40 I N -1.553 119.017 120.570 -0.000 0.000 2.315 40 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 40 I C 2.557 178.683 176.117 0.015 0.000 1.117 40 I CA 0.902 62.207 61.300 0.008 0.000 1.404 40 I CB -0.544 37.460 38.000 0.006 0.000 1.071 40 I HN -0.070 nan 8.210 nan 0.000 0.419 41 L N 1.714 122.936 121.223 -0.002 0.000 2.046 41 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 41 L C 2.851 179.719 176.870 -0.003 0.000 1.077 41 L CA 1.640 56.475 54.840 -0.008 0.000 0.747 41 L CB -0.996 41.039 42.059 -0.039 0.000 0.896 41 L HN 0.440 nan 8.230 nan 0.000 0.432 42 G N -0.492 108.305 108.800 -0.004 0.000 2.422 42 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 42 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 42 G C 1.407 176.316 174.900 0.016 0.000 1.146 42 G CA 0.639 45.738 45.100 -0.002 0.000 0.769 42 G HN 0.447 nan 8.290 nan 0.000 0.547 43 E N -0.397 119.818 120.200 0.025 0.000 2.170 43 E HA 0.136 4.486 4.350 -0.000 0.000 0.191 43 E C 2.280 178.920 176.600 0.066 0.000 0.981 43 E CA 0.024 56.446 56.400 0.036 0.000 0.830 43 E CB 0.014 29.730 29.700 0.027 0.000 0.775 43 E HN 0.466 nan 8.360 nan 0.000 0.470 44 I N 1.484 122.108 120.570 0.090 0.000 2.546 44 I HA -0.191 3.979 4.170 -0.000 0.000 0.255 44 I C 2.069 178.362 176.117 0.293 0.000 1.163 44 I CA 1.476 62.881 61.300 0.175 0.000 1.457 44 I CB 0.072 38.199 38.000 0.211 0.000 1.092 44 I HN 0.193 nan 8.210 nan 0.000 0.434 45 T N -3.442 111.205 114.554 0.156 0.000 3.111 45 T HA 0.375 4.725 4.350 -0.000 0.000 0.236 45 T C 1.441 176.182 174.700 0.070 0.000 0.984 45 T CA 0.615 62.773 62.100 0.097 0.000 1.195 45 T CB 0.587 69.394 68.868 -0.102 0.000 0.929 45 T HN 0.340 nan 8.240 nan 0.000 0.431 46 G N 1.477 110.296 108.800 0.032 0.000 2.227 46 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.168 46 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.168 46 G C -0.203 174.699 174.900 0.004 0.000 1.006 46 G CA 0.044 45.159 45.100 0.024 0.000 0.684 46 G HN 1.023 nan 8.290 nan 0.000 0.489 47 Q N -0.215 119.578 119.800 -0.012 0.000 2.377 47 Q HA 0.745 5.085 4.340 -0.000 0.000 0.279 47 Q C 0.090 176.075 176.000 -0.025 0.000 1.049 47 Q CA -1.278 54.514 55.803 -0.019 0.000 0.825 47 Q CB 1.097 29.820 28.738 -0.025 0.000 1.401 47 Q HN 0.189 nan 8.270 nan 0.000 0.404 48 M N 2.049 121.637 119.600 -0.021 0.000 2.219 48 M HA 0.051 4.531 4.480 -0.000 0.000 0.340 48 M C -2.034 174.248 176.300 -0.029 0.000 1.135 48 M CA -0.261 55.027 55.300 -0.021 0.000 0.976 48 M CB -0.350 32.240 32.600 -0.017 0.000 1.713 48 M HN 0.526 nan 8.290 nan 0.000 0.457 49 P HA 0.479 nan 4.420 nan 0.000 0.283 49 P C -1.249 176.036 177.300 -0.025 0.000 1.278 49 P CA -0.656 62.425 63.100 -0.032 0.000 0.834 49 P CB 1.057 32.739 31.700 -0.031 0.000 1.150 50 V N 1.852 121.752 119.914 -0.023 0.000 2.540 50 V HA 0.332 4.452 4.120 -0.000 0.000 0.302 50 V C 0.288 176.376 176.094 -0.010 0.000 1.035 50 V CA -0.895 61.395 62.300 -0.018 0.000 0.873 50 V CB 1.693 33.503 31.823 -0.022 0.000 0.992 50 V HN 0.472 nan 8.190 nan 0.000 0.428 51 R N 2.346 122.840 120.500 -0.010 0.000 2.758 51 R HA 0.185 4.525 4.340 -0.000 0.000 0.263 51 R C -0.098 176.201 176.300 -0.002 0.000 1.010 51 R CA 0.190 56.286 56.100 -0.006 0.000 1.114 51 R CB -0.002 30.293 30.300 -0.009 0.000 0.985 51 R HN 0.664 nan 8.270 nan 0.000 0.439 52 T N 3.485 118.041 114.554 0.004 0.000 3.064 52 T HA 0.225 4.575 4.350 -0.000 0.000 0.367 52 T C 0.035 174.734 174.700 -0.002 0.000 1.202 52 T CA -0.631 61.473 62.100 0.007 0.000 1.133 52 T CB 0.780 69.675 68.868 0.045 0.000 1.074 52 T HN 0.220 nan 8.240 nan 0.000 0.519 53 K N 1.654 122.049 120.400 -0.009 0.000 2.230 53 K HA 0.679 4.999 4.320 -0.000 0.000 0.253 53 K C 0.175 176.769 176.600 -0.009 0.000 1.008 53 K CA -0.494 55.788 56.287 -0.009 0.000 0.910 53 K CB 0.619 33.113 32.500 -0.010 0.000 0.994 53 K HN 0.568 nan 8.250 nan 0.000 0.495 54 A N 1.657 124.474 122.820 -0.006 0.000 2.380 54 A HA 0.478 4.798 4.320 -0.000 0.000 0.315 54 A C -1.005 176.578 177.584 -0.003 0.000 1.101 54 A CA -0.816 51.218 52.037 -0.005 0.000 0.771 54 A CB 1.055 20.055 19.000 -0.000 0.000 1.287 54 A HN 0.614 nan 8.150 nan 0.000 0.436 55 K N 0.889 121.287 120.400 -0.003 0.000 2.156 55 K HA 0.709 5.029 4.320 -0.000 0.000 0.250 55 K C -0.844 175.759 176.600 0.005 0.000 0.955 55 K CA -0.641 55.645 56.287 -0.001 0.000 0.855 55 K CB 1.430 33.927 32.500 -0.005 0.000 1.101 55 K HN 0.793 nan 8.250 nan 0.000 0.434 56 R N -0.236 120.269 120.500 0.008 0.000 0.993 56 R HA -0.119 4.221 4.340 -0.000 0.000 0.431 56 R C -1.029 175.283 176.300 0.020 0.000 1.365 56 R CA 0.304 56.411 56.100 0.012 0.000 1.251 56 R CB -0.966 29.340 30.300 0.011 0.000 3.538 56 R HN 0.655 nan 8.270 nan 0.000 0.512 57 T N 2.413 116.982 114.554 0.025 0.000 2.799 57 T HA 0.589 4.939 4.350 -0.000 0.000 0.286 57 T C -0.210 174.513 174.700 0.038 0.000 0.973 57 T CA -0.536 61.587 62.100 0.037 0.000 1.035 57 T CB 1.319 70.209 68.868 0.037 0.000 0.932 57 T HN 0.291 nan 8.240 nan 0.000 0.469 58 V N 1.789 121.734 119.914 0.052 0.000 3.159 58 V HA 0.527 4.647 4.120 -0.000 0.000 0.308 58 V C 1.470 177.603 176.094 0.064 0.000 1.190 58 V CA -0.795 61.533 62.300 0.048 0.000 1.037 58 V CB 2.025 33.872 31.823 0.040 0.000 1.060 58 V HN 0.903 nan 8.190 nan 0.000 0.437 59 G N 0.639 109.465 108.800 0.044 0.000 2.475 59 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 59 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 59 G C 0.644 175.584 174.900 0.066 0.000 1.125 59 G CA 1.020 46.141 45.100 0.035 0.000 0.755 59 G HN 0.941 nan 8.290 nan 0.000 0.565 60 E N -0.055 120.197 120.200 0.086 0.000 3.079 60 E HA 0.126 4.476 4.350 -0.000 0.000 0.267 60 E C 0.285 177.018 176.600 0.222 0.000 1.509 60 E CA -0.736 55.736 56.400 0.121 0.000 1.630 60 E CB -1.213 28.541 29.700 0.089 0.000 1.373 60 E HN 0.442 nan 8.360 nan 0.000 0.439 61 F N 1.106 121.070 119.950 0.023 0.000 3.054 61 F HA -0.286 4.241 4.527 -0.000 0.000 0.264 61 F C -0.214 175.603 175.800 0.029 0.000 0.956 61 F CA 0.333 58.347 58.000 0.023 0.000 0.882 61 F CB -0.295 38.719 39.000 0.023 0.000 0.841 61 F HN 0.296 nan 8.300 nan 0.000 0.720 62 D N 1.562 122.103 120.400 0.235 0.000 2.551 62 D HA 0.258 4.898 4.640 -0.000 0.000 0.294 62 D C 0.889 177.252 176.300 0.105 0.000 1.201 62 D CA -0.234 53.836 54.000 0.116 0.000 0.941 62 D CB -0.175 40.672 40.800 0.078 0.000 0.995 62 D HN 0.437 nan 8.370 nan 0.000 0.502 63 I N -1.084 119.562 120.570 0.126 0.000 3.708 63 I HA 0.343 4.513 4.170 -0.000 0.000 0.302 63 I C 1.101 177.253 176.117 0.058 0.000 1.255 63 I CA -0.527 60.832 61.300 0.098 0.000 1.362 63 I CB 0.046 38.126 38.000 0.134 0.000 1.100 63 I HN -0.065 nan 8.210 nan 0.000 0.434 64 R N 2.983 123.507 120.500 0.041 0.000 2.458 64 R HA -0.056 4.284 4.340 -0.000 0.000 0.303 64 R C 1.144 177.452 176.300 0.013 0.000 1.013 64 R CA 0.343 56.453 56.100 0.017 0.000 1.026 64 R CB 0.619 30.914 30.300 -0.008 0.000 0.948 64 R HN 0.465 nan 8.270 nan 0.000 0.417 65 E N 3.317 123.524 120.200 0.011 0.000 1.998 65 E HA -0.043 4.307 4.350 -0.000 0.000 0.195 65 E C 0.274 176.874 176.600 0.001 0.000 0.994 65 E CA 1.110 57.514 56.400 0.007 0.000 0.835 65 E CB -0.267 29.436 29.700 0.006 0.000 0.786 65 E HN 0.768 nan 8.360 nan 0.000 0.467 66 G N 1.354 110.153 108.800 -0.001 0.000 2.356 66 G HA2 0.284 4.244 3.960 -0.000 0.000 0.273 66 G HA3 0.284 4.244 3.960 -0.000 0.000 0.273 66 G C -1.184 173.712 174.900 -0.006 0.000 1.213 66 G CA 0.260 45.358 45.100 -0.005 0.000 0.955 66 G HN 0.474 nan 8.290 nan 0.000 0.454 67 D N 1.565 121.960 120.400 -0.007 0.000 2.711 67 D HA 0.200 4.840 4.640 -0.000 0.000 0.204 67 D C -3.298 172.997 176.300 -0.008 0.000 1.257 67 D CA -1.650 52.344 54.000 -0.010 0.000 0.808 67 D CB 0.923 41.716 40.800 -0.012 0.000 1.780 67 D HN 0.095 nan 8.370 nan 0.000 0.537 68 P HA 0.294 nan 4.420 nan 0.000 0.263 68 P C 0.183 177.479 177.300 -0.007 0.000 1.195 68 P CA -0.012 63.084 63.100 -0.006 0.000 0.762 68 P CB 0.508 32.206 31.700 -0.004 0.000 0.799 69 I N 2.399 122.959 120.570 -0.016 0.000 3.820 69 I HA 0.394 4.564 4.170 -0.000 0.000 0.323 69 I C 0.606 176.693 176.117 -0.049 0.000 1.482 69 I CA -0.132 61.143 61.300 -0.041 0.000 1.048 69 I CB 0.658 38.641 38.000 -0.029 0.000 1.436 69 I HN 0.534 nan 8.210 nan 0.000 0.575 70 G N 1.367 110.147 108.800 -0.033 0.000 2.361 70 G HA2 0.552 4.512 3.960 -0.000 0.000 0.305 70 G HA3 0.552 4.512 3.960 -0.000 0.000 0.305 70 G C -1.978 172.925 174.900 0.006 0.000 1.367 70 G CA -0.037 45.044 45.100 -0.032 0.000 0.951 70 G HN 0.280 nan 8.290 nan 0.000 0.615 71 A N -0.344 122.477 122.820 0.001 0.000 2.532 71 A HA 1.043 5.363 4.320 -0.000 0.000 0.290 71 A C -0.345 177.274 177.584 0.059 0.000 1.143 71 A CA 0.206 52.252 52.037 0.017 0.000 0.728 71 A CB 2.106 21.092 19.000 -0.022 0.000 1.317 71 A HN 1.796 nan 8.150 nan 0.000 0.414 72 K N -0.943 119.477 120.400 0.034 0.000 2.522 72 K HA 0.826 5.146 4.320 -0.000 0.000 0.275 72 K C -1.898 174.680 176.600 -0.037 0.000 1.006 72 K CA -0.804 55.502 56.287 0.031 0.000 0.890 72 K CB 2.107 34.623 32.500 0.028 0.000 1.475 72 K HN 0.620 nan 8.250 nan 0.000 0.441 73 V N 1.018 120.885 119.914 -0.078 0.000 2.655 73 V HA 0.326 4.446 4.120 -0.000 0.000 0.301 73 V C -0.995 175.014 176.094 -0.141 0.000 1.082 73 V CA -0.717 61.517 62.300 -0.110 0.000 0.899 73 V CB 1.850 33.588 31.823 -0.141 0.000 1.014 73 V HN 0.972 nan 8.190 nan 0.000 0.429 74 T N 3.521 118.008 114.554 -0.111 0.000 2.743 74 T HA 0.808 5.158 4.350 -0.000 0.000 0.292 74 T C -0.635 174.001 174.700 -0.107 0.000 0.972 74 T CA -0.479 61.555 62.100 -0.110 0.000 0.967 74 T CB 0.828 69.651 68.868 -0.075 0.000 0.926 74 T HN 0.380 nan 8.240 nan 0.000 0.459 75 L N 3.470 124.614 121.223 -0.131 0.000 2.329 75 L HA 0.671 5.011 4.340 -0.000 0.000 0.279 75 L C 0.544 177.380 176.870 -0.058 0.000 1.014 75 L CA -1.012 53.766 54.840 -0.103 0.000 0.814 75 L CB 1.759 43.725 42.059 -0.155 0.000 1.257 75 L HN 0.561 nan 8.230 nan 0.000 0.424 76 R N 1.813 122.296 120.500 -0.029 0.000 2.744 76 R HA 0.463 4.802 4.340 -0.000 0.000 0.279 76 R C -0.869 175.437 176.300 0.009 0.000 0.977 76 R CA -0.806 55.289 56.100 -0.008 0.000 0.906 76 R CB 1.990 32.286 30.300 -0.006 0.000 1.197 76 R HN 0.717 nan 8.270 nan 0.000 0.463 77 D N 0.908 121.320 120.400 0.020 0.000 3.775 77 D HA -0.256 4.384 4.640 -0.000 0.000 0.161 77 D C 0.853 177.175 176.300 0.037 0.000 1.031 77 D CA 1.611 55.628 54.000 0.029 0.000 1.081 77 D CB -0.258 40.554 40.800 0.021 0.000 0.557 77 D HN 0.726 nan 8.370 nan 0.000 0.607 78 E N 0.096 120.315 120.200 0.032 0.000 2.085 78 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 78 E C 2.171 178.798 176.600 0.045 0.000 0.994 78 E CA 1.266 57.687 56.400 0.035 0.000 0.801 78 E CB -0.154 29.562 29.700 0.026 0.000 0.743 78 E HN 0.347 nan 8.360 nan 0.000 0.453 79 M N 0.264 119.887 119.600 0.037 0.000 2.260 79 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 79 M C 2.283 178.625 176.300 0.069 0.000 1.066 79 M CA 1.226 56.552 55.300 0.043 0.000 1.082 79 M CB -0.813 31.794 32.600 0.013 0.000 1.388 79 M HN 0.142 nan 8.290 nan 0.000 0.419 80 A N -0.347 122.510 122.820 0.062 0.000 1.943 80 A HA -0.055 4.265 4.320 -0.000 0.000 0.213 80 A C 2.061 179.741 177.584 0.159 0.000 1.181 80 A CA 0.778 52.869 52.037 0.089 0.000 0.653 80 A CB -0.265 18.765 19.000 0.050 0.000 0.833 80 A HN 0.497 nan 8.150 nan 0.000 0.451 81 E N 0.247 120.512 120.200 0.107 0.000 2.015 81 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 81 E C 1.732 178.373 176.600 0.069 0.000 0.991 81 E CA 1.171 57.619 56.400 0.079 0.000 0.802 81 E CB -0.290 29.432 29.700 0.036 0.000 0.759 81 E HN 0.648 nan 8.360 nan 0.000 0.447 82 E N -0.055 120.183 120.200 0.063 0.000 2.339 82 E HA -0.216 4.134 4.350 -0.000 0.000 0.201 82 E C 1.619 178.269 176.600 0.083 0.000 1.015 82 E CA 0.773 57.202 56.400 0.048 0.000 0.841 82 E CB -0.127 29.604 29.700 0.051 0.000 0.754 82 E HN 0.218 nan 8.360 nan 0.000 0.508 83 F N 0.336 120.288 119.950 0.005 0.000 2.274 83 F HA 0.071 4.598 4.527 -0.000 0.000 0.288 83 F C 1.820 177.645 175.800 0.041 0.000 1.069 83 F CA 0.501 58.512 58.000 0.017 0.000 1.343 83 F CB 0.002 39.010 39.000 0.013 0.000 1.089 83 F HN -0.147 nan 8.300 nan 0.000 0.517 84 L N 0.442 121.768 121.223 0.173 0.000 2.265 84 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 84 L C 1.768 178.617 176.870 -0.035 0.000 1.117 84 L CA 0.966 55.873 54.840 0.111 0.000 0.782 84 L CB -0.665 41.523 42.059 0.215 0.000 0.914 84 L HN 0.281 nan 8.230 nan 0.000 0.441 85 Q N -0.614 119.139 119.800 -0.078 0.000 2.491 85 Q HA -0.083 4.257 4.340 -0.000 0.000 0.214 85 Q C 1.213 177.140 176.000 -0.121 0.000 0.970 85 Q CA 1.298 57.026 55.803 -0.124 0.000 0.960 85 Q CB 0.024 28.683 28.738 -0.133 0.000 0.996 85 Q HN 0.640 nan 8.270 nan 0.000 0.524 86 T N -6.584 107.871 114.554 -0.165 0.000 3.123 86 T HA 0.272 4.622 4.350 -0.000 0.000 0.259 86 T C 1.600 176.187 174.700 -0.188 0.000 0.871 86 T CA 0.241 62.239 62.100 -0.170 0.000 0.857 86 T CB -0.152 68.596 68.868 -0.199 0.000 1.267 86 T HN 0.114 nan 8.240 nan 0.000 0.556 87 A N 2.219 124.881 122.820 -0.264 0.000 1.840 87 A HA 0.327 4.647 4.320 -0.000 0.000 0.214 87 A C 2.196 179.830 177.584 0.083 0.000 1.198 87 A CA 1.172 53.163 52.037 -0.077 0.000 0.608 87 A CB -1.012 17.965 19.000 -0.039 0.000 0.839 87 A HN 0.414 nan 8.150 nan 0.000 0.443 88 L N -0.336 120.892 121.223 0.009 0.000 1.997 88 L HA -0.188 4.152 4.340 -0.000 0.000 0.216 88 L C -0.386 176.385 176.870 -0.165 0.000 1.074 88 L CA 1.995 56.726 54.840 -0.182 0.000 0.763 88 L CB -1.789 40.230 42.059 -0.067 0.000 0.890 88 L HN 0.231 nan 8.230 nan 0.000 0.434 89 P HA -0.184 nan 4.420 nan 0.000 0.218 89 P C 1.478 178.747 177.300 -0.051 0.000 1.146 89 P CA 1.375 64.441 63.100 -0.056 0.000 0.813 89 P CB 0.001 31.678 31.700 -0.037 0.000 0.778 90 L N -2.812 118.389 121.223 -0.037 0.000 2.612 90 L HA 0.254 4.594 4.340 -0.000 0.000 0.230 90 L C 0.944 177.822 176.870 0.014 0.000 1.140 90 L CA -0.426 54.418 54.840 0.006 0.000 0.896 90 L CB -0.403 41.682 42.059 0.044 0.000 1.065 90 L HN -0.083 nan 8.230 nan 0.000 0.447 91 A N -0.203 122.563 122.820 -0.091 0.000 2.423 91 A HA 0.613 4.933 4.320 -0.000 0.000 0.304 91 A C 0.168 177.678 177.584 -0.124 0.000 1.104 91 A CA -0.490 51.466 52.037 -0.135 0.000 0.757 91 A CB 1.500 20.185 19.000 -0.524 0.000 1.313 91 A HN 0.216 nan 8.150 nan 0.000 0.423 92 E N 0.768 120.928 120.200 -0.066 0.000 2.419 92 E HA 0.233 4.583 4.350 -0.000 0.000 0.197 92 E C 0.006 176.587 176.600 -0.033 0.000 0.920 92 E CA -0.451 55.922 56.400 -0.044 0.000 1.085 92 E CB -0.330 29.363 29.700 -0.011 0.000 1.084 92 E HN 0.594 nan 8.360 nan 0.000 0.490 93 L N 1.433 122.660 121.223 0.006 0.000 2.594 93 L HA -0.077 4.263 4.340 -0.000 0.000 0.323 93 L C 0.208 177.117 176.870 0.066 0.000 1.306 93 L CA 0.631 55.500 54.840 0.048 0.000 0.841 93 L CB -0.151 41.962 42.059 0.090 0.000 1.055 93 L HN 0.366 nan 8.230 nan 0.000 0.565 94 A N -0.029 122.873 122.820 0.136 0.000 2.452 94 A HA 0.568 4.888 4.320 -0.000 0.000 0.294 94 A C -0.345 177.382 177.584 0.239 0.000 1.010 94 A CA -0.214 51.981 52.037 0.264 0.000 0.613 94 A CB 0.331 19.386 19.000 0.090 0.000 1.363 94 A HN 1.076 nan 8.150 nan 0.000 0.463 95 T N -1.579 113.106 114.554 0.219 0.000 0.541 95 T HA 0.243 4.593 4.350 -0.000 0.000 0.774 95 T C 1.353 176.176 174.700 0.206 0.000 0.992 95 T CA 1.757 63.925 62.100 0.114 0.000 4.077 95 T CB -1.898 66.973 68.868 0.006 0.000 2.303 95 T HN 3.043 nan 8.240 nan 0.000 0.398 96 S N 0.098 115.897 115.700 0.164 0.000 1.980 96 S HA -0.497 3.973 4.470 -0.000 0.000 0.219 96 S C 1.268 175.981 174.600 0.187 0.000 1.055 96 S CA 2.261 60.547 58.200 0.144 0.000 1.668 96 S CB -1.840 61.419 63.200 0.098 0.000 2.236 96 S HN 1.718 nan 8.310 nan 0.000 0.569 97 Q N 0.554 120.495 119.800 0.234 0.000 2.387 97 Q HA 0.383 4.723 4.340 -0.000 0.000 0.211 97 Q C -0.551 175.549 176.000 0.166 0.000 0.952 97 Q CA -0.091 55.822 55.803 0.184 0.000 0.957 97 Q CB -0.087 28.748 28.738 0.162 0.000 1.002 97 Q HN 0.674 nan 8.270 nan 0.000 0.502 98 F N -0.201 119.820 119.950 0.119 0.000 2.470 98 F HA 0.279 4.806 4.527 -0.000 0.000 0.329 98 F C 0.506 176.376 175.800 0.116 0.000 1.072 98 F CA -1.077 57.012 58.000 0.148 0.000 0.989 98 F CB 1.336 40.391 39.000 0.091 0.000 1.193 98 F HN -0.048 nan 8.300 nan 0.000 0.481 99 D N 0.436 120.998 120.400 0.271 0.000 2.371 99 D HA 0.084 4.724 4.640 -0.000 0.000 0.242 99 D C 0.145 176.547 176.300 0.170 0.000 1.218 99 D CA 0.342 54.445 54.000 0.171 0.000 0.945 99 D CB 0.719 41.596 40.800 0.129 0.000 1.137 99 D HN 0.485 nan 8.370 nan 0.000 0.464 100 D N -1.158 119.309 120.400 0.112 0.000 2.350 100 D HA 0.045 4.685 4.640 -0.000 0.000 0.213 100 D C 0.562 176.911 176.300 0.083 0.000 1.031 100 D CA 0.559 54.613 54.000 0.090 0.000 0.861 100 D CB 0.375 41.215 40.800 0.067 0.000 0.926 100 D HN 0.195 nan 8.370 nan 0.000 0.520 101 T N -1.005 113.603 114.554 0.089 0.000 3.092 101 T HA 0.381 4.731 4.350 -0.000 0.000 0.258 101 T C 1.332 176.083 174.700 0.085 0.000 1.031 101 T CA 0.156 62.298 62.100 0.071 0.000 0.925 101 T CB 0.823 69.724 68.868 0.055 0.000 1.036 101 T HN 0.214 nan 8.240 nan 0.000 0.544 102 G N 2.140 111.030 108.800 0.151 0.000 2.165 102 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 102 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 102 G C -0.293 174.789 174.900 0.304 0.000 1.035 102 G CA -0.483 44.752 45.100 0.225 0.000 0.744 102 G HN 0.571 nan 8.290 nan 0.000 0.501 103 N N -0.869 117.990 118.700 0.264 0.000 2.525 103 N HA 0.895 5.635 4.740 -0.000 0.000 0.288 103 N C -0.560 175.054 175.510 0.173 0.000 1.242 103 N CA -0.590 52.577 53.050 0.194 0.000 0.905 103 N CB 1.418 39.929 38.487 0.041 0.000 1.258 103 N HN 0.626 nan 8.380 nan 0.000 0.551 104 F N -2.207 117.607 119.950 -0.228 0.000 2.690 104 F HA 0.513 5.040 4.527 -0.000 0.000 0.311 104 F C -1.332 174.366 175.800 -0.169 0.000 1.111 104 F CA -0.937 56.807 58.000 -0.426 0.000 1.003 104 F CB 1.227 39.480 39.000 -1.246 0.000 1.283 104 F HN 0.288 nan 8.300 nan 0.000 0.442 105 S N 3.558 119.171 115.700 -0.146 0.000 2.502 105 S HA 0.866 5.336 4.470 -0.000 0.000 0.304 105 S C -1.144 173.492 174.600 0.061 0.000 1.097 105 S CA -0.520 57.577 58.200 -0.172 0.000 1.045 105 S CB 0.786 63.898 63.200 -0.146 0.000 1.019 105 S HN 0.888 nan 8.310 nan 0.000 0.481 106 F N 1.940 121.862 119.950 -0.047 0.000 2.620 106 F HA 0.988 5.515 4.527 -0.000 0.000 0.320 106 F C 0.259 176.077 175.800 0.030 0.000 1.069 106 F CA -0.197 57.825 58.000 0.035 0.000 0.953 106 F CB 0.884 39.952 39.000 0.112 0.000 1.322 106 F HN 1.006 nan 8.300 nan 0.000 0.479 129 D N 4.044 124.382 120.400 -0.103 0.000 2.181 129 D HA 0.617 5.257 4.640 -0.000 0.000 0.248 129 D C -0.823 175.353 176.300 -0.208 0.000 1.020 129 D CA -0.231 53.697 54.000 -0.120 0.000 0.891 129 D CB 3.073 43.866 40.800 -0.012 0.000 1.187 129 D HN 0.234 nan 8.370 nan 0.000 0.443 130 V N 1.879 121.543 119.914 -0.416 0.000 2.462 130 V HA 0.216 4.336 4.120 -0.000 0.000 0.288 130 V C -0.263 175.450 176.094 -0.637 0.000 1.020 130 V CA -0.574 61.405 62.300 -0.535 0.000 0.857 130 V CB 1.779 33.178 31.823 -0.707 0.000 1.013 130 V HN 0.565 nan 8.190 nan 0.000 0.431 131 T N 3.281 117.590 114.554 -0.408 0.000 2.902 131 T HA 0.734 5.084 4.350 -0.000 0.000 0.283 131 T C -0.373 174.095 174.700 -0.388 0.000 1.009 131 T CA -0.706 61.152 62.100 -0.404 0.000 1.051 131 T CB 2.224 70.930 68.868 -0.270 0.000 0.999 131 T HN 0.269 nan 8.240 nan 0.000 0.474 132 V N 2.717 122.317 119.914 -0.524 0.000 2.409 132 V HA 0.376 4.496 4.120 -0.000 0.000 0.290 132 V C -0.032 175.935 176.094 -0.212 0.000 1.017 132 V CA -0.967 61.114 62.300 -0.365 0.000 0.841 132 V CB 1.244 32.784 31.823 -0.471 0.000 1.003 132 V HN 0.931 nan 8.190 nan 0.000 0.426 133 N N 4.881 123.509 118.700 -0.121 0.000 2.419 133 N HA 0.621 5.361 4.740 -0.000 0.000 0.264 133 N C -1.189 174.277 175.510 -0.073 0.000 1.031 133 N CA -0.509 52.485 53.050 -0.094 0.000 0.951 133 N CB 0.857 39.278 38.487 -0.110 0.000 1.101 133 N HN 0.573 nan 8.380 nan 0.000 0.488 134 L N 3.347 124.539 121.223 -0.051 0.000 2.346 134 L HA 0.751 5.091 4.340 -0.000 0.000 0.274 134 L C -0.400 176.357 176.870 -0.187 0.000 1.007 134 L CA -0.795 54.002 54.840 -0.071 0.000 0.818 134 L CB 1.864 43.963 42.059 0.067 0.000 1.284 134 L HN 0.284 nan 8.230 nan 0.000 0.424 135 V N 2.073 121.828 119.914 -0.264 0.000 3.258 135 V HA 0.521 4.641 4.120 -0.000 0.000 0.298 135 V C -1.489 174.450 176.094 -0.257 0.000 1.489 135 V CA -0.746 61.371 62.300 -0.305 0.000 1.062 135 V CB 2.906 34.377 31.823 -0.586 0.000 1.116 135 V HN 0.873 nan 8.190 nan 0.000 0.464 136 R N 2.097 122.473 120.500 -0.207 0.000 2.643 136 R HA 0.570 4.910 4.340 -0.000 0.000 0.272 136 R C -2.172 174.125 176.300 -0.005 0.000 0.995 136 R CA -1.518 54.484 56.100 -0.163 0.000 1.032 136 R CB 0.377 30.503 30.300 -0.290 0.000 1.126 136 R HN 0.422 nan 8.270 nan 0.000 0.505 137 P HA -0.275 nan 4.420 nan 0.000 0.229 137 P C 0.823 178.205 177.300 0.136 0.000 1.152 137 P CA 2.249 65.392 63.100 0.072 0.000 0.915 137 P CB -0.086 31.645 31.700 0.051 0.000 0.784 138 G N -3.127 105.815 108.800 0.237 0.000 3.562 138 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.279 138 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.279 138 G C 0.667 175.689 174.900 0.203 0.000 1.314 138 G CA -0.268 44.938 45.100 0.175 0.000 1.189 138 G HN 0.176 nan 8.290 nan 0.000 0.562 139 Y N 1.000 121.338 120.300 0.064 0.000 2.263 139 Y HA -0.054 4.496 4.550 -0.000 0.000 0.292 139 Y C 2.680 178.594 175.900 0.023 0.000 1.130 139 Y CA 1.134 59.260 58.100 0.043 0.000 1.179 139 Y CB 0.011 38.483 38.460 0.020 0.000 0.998 139 Y HN 0.324 nan 8.280 nan 0.000 0.532 140 R N -0.289 120.239 120.500 0.047 0.000 2.185 140 R HA -0.171 4.169 4.340 -0.000 0.000 0.247 140 R C 1.764 178.007 176.300 -0.095 0.000 1.159 140 R CA 1.597 57.677 56.100 -0.034 0.000 0.988 140 R CB -0.526 29.780 30.300 0.010 0.000 0.871 140 R HN 0.302 nan 8.270 nan 0.000 0.458 141 V N 0.548 120.413 119.914 -0.082 0.000 2.568 141 V HA -0.203 3.917 4.120 -0.000 0.000 0.253 141 V C 2.029 178.043 176.094 -0.133 0.000 1.072 141 V CA 1.928 64.178 62.300 -0.084 0.000 1.084 141 V CB -0.313 31.476 31.823 -0.057 0.000 0.676 141 V HN 0.556 nan 8.190 nan 0.000 0.469 142 A N -1.821 120.853 122.820 -0.243 0.000 2.390 142 A HA 0.194 4.514 4.320 -0.000 0.000 0.232 142 A C 1.787 179.202 177.584 -0.282 0.000 1.233 142 A CA 0.062 51.935 52.037 -0.273 0.000 0.907 142 A CB 0.101 18.886 19.000 -0.360 0.000 0.967 142 A HN 0.307 nan 8.150 nan 0.000 0.512 143 K N 0.267 120.515 120.400 -0.253 0.000 2.402 143 K HA 0.120 4.440 4.320 -0.000 0.000 0.203 143 K C 0.609 177.155 176.600 -0.089 0.000 1.077 143 K CA 0.071 56.258 56.287 -0.166 0.000 1.051 143 K CB 0.525 32.935 32.500 -0.150 0.000 0.907 143 K HN 0.757 nan 8.250 nan 0.000 0.554 144 R N 0.525 120.976 120.500 -0.081 0.000 2.580 144 R HA 0.260 4.600 4.340 -0.000 0.000 0.267 144 R C 0.029 176.302 176.300 -0.046 0.000 1.125 144 R CA -0.439 55.630 56.100 -0.051 0.000 1.188 144 R CB 0.455 30.730 30.300 -0.043 0.000 1.155 144 R HN -0.310 nan 8.270 nan 0.000 0.586 145 D N 0.306 120.685 120.400 -0.033 0.000 2.146 145 D HA -0.026 4.614 4.640 -0.000 0.000 0.209 145 D C -0.149 176.134 176.300 -0.028 0.000 0.973 145 D CA 1.270 55.252 54.000 -0.029 0.000 0.860 145 D CB 0.045 40.831 40.800 -0.022 0.000 1.015 145 D HN 0.390 nan 8.370 nan 0.000 0.465 146 K N 0.712 121.097 120.400 -0.025 0.000 2.270 146 K HA 0.463 4.783 4.320 -0.000 0.000 0.276 146 K C 0.526 177.109 176.600 -0.027 0.000 1.023 146 K CA 0.137 56.410 56.287 -0.023 0.000 0.955 146 K CB 1.026 33.515 32.500 -0.019 0.000 0.975 146 K HN 0.039 nan 8.250 nan 0.000 0.471 147 A N 1.496 124.302 122.820 -0.025 0.000 2.714 147 A HA -0.226 4.094 4.320 -0.000 0.000 0.305 147 A C 0.609 178.173 177.584 -0.033 0.000 1.520 147 A CA 1.051 53.072 52.037 -0.026 0.000 0.879 147 A CB -2.429 16.557 19.000 -0.023 0.000 0.976 147 A HN 0.847 nan 8.150 nan 0.000 0.487 148 S N -1.430 114.247 115.700 -0.039 0.000 2.569 148 S HA 0.545 5.015 4.470 -0.000 0.000 0.274 148 S C 0.118 174.688 174.600 -0.049 0.000 1.353 148 S CA 0.667 58.836 58.200 -0.052 0.000 1.023 148 S CB 1.092 64.257 63.200 -0.058 0.000 0.876 148 S HN 1.125 nan 8.310 nan 0.000 0.540 149 R N -0.111 120.353 120.500 -0.060 0.000 2.663 149 R HA 0.479 4.819 4.340 -0.000 0.000 0.267 149 R C -1.138 175.129 176.300 -0.055 0.000 1.038 149 R CA -0.266 55.806 56.100 -0.047 0.000 0.886 149 R CB 2.073 32.350 30.300 -0.038 0.000 1.249 149 R HN 0.801 nan 8.270 nan 0.000 0.463 150 S N 3.009 118.688 115.700 -0.035 0.000 2.545 150 S HA 0.341 4.811 4.470 -0.000 0.000 0.275 150 S C 0.222 174.823 174.600 0.002 0.000 1.299 150 S CA -0.655 57.531 58.200 -0.024 0.000 1.048 150 S CB 0.326 63.522 63.200 -0.006 0.000 0.938 150 S HN 0.393 nan 8.310 nan 0.000 0.496 151 I N 6.446 127.032 120.570 0.026 0.000 2.662 151 I HA 0.176 4.346 4.170 -0.000 0.000 0.285 151 I C -1.829 174.346 176.117 0.098 0.000 1.161 151 I CA -2.133 59.221 61.300 0.091 0.000 1.415 151 I CB -0.375 37.735 38.000 0.184 0.000 1.385 151 I HN 0.484 nan 8.210 nan 0.000 0.552 152 P HA 0.001 nan 4.420 nan 0.000 0.266 152 P C 1.184 178.546 177.300 0.103 0.000 1.193 152 P CA 0.162 63.312 63.100 0.083 0.000 0.770 152 P CB 0.379 32.123 31.700 0.073 0.000 0.836 153 T N 0.306 114.904 114.554 0.074 0.000 2.759 153 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 153 T C 1.269 176.013 174.700 0.073 0.000 1.042 153 T CA 1.395 63.535 62.100 0.067 0.000 1.140 153 T CB -0.518 68.379 68.868 0.049 0.000 0.864 153 T HN 0.246 nan 8.240 nan 0.000 0.455 154 K N 0.657 121.107 120.400 0.084 0.000 2.057 154 K HA -0.018 4.302 4.320 -0.000 0.000 0.206 154 K C 2.181 178.854 176.600 0.121 0.000 1.050 154 K CA 1.412 57.752 56.287 0.089 0.000 0.935 154 K CB -0.722 31.831 32.500 0.087 0.000 0.715 154 K HN 0.524 nan 8.250 nan 0.000 0.439 155 H N 0.672 119.768 119.070 0.043 0.000 2.547 155 H HA 0.166 4.722 4.556 -0.000 0.000 0.266 155 H C -0.058 175.302 175.328 0.054 0.000 0.988 155 H CA -0.007 56.070 56.048 0.049 0.000 1.147 155 H CB 0.232 30.024 29.762 0.050 0.000 1.365 155 H HN -0.087 nan 8.280 nan 0.000 0.589 156 R N 0.182 120.708 120.500 0.044 0.000 2.649 156 R HA 0.153 4.493 4.340 -0.000 0.000 0.270 156 R C -0.588 175.688 176.300 -0.041 0.000 1.105 156 R CA -0.841 55.267 56.100 0.014 0.000 1.193 156 R CB 0.489 30.820 30.300 0.052 0.000 1.120 156 R HN 0.155 nan 8.270 nan 0.000 0.561 157 L N 1.907 123.109 121.223 -0.035 0.000 2.282 157 L HA 0.295 4.635 4.340 -0.000 0.000 0.288 157 L C -0.673 176.205 176.870 0.013 0.000 1.033 157 L CA -0.240 54.579 54.840 -0.035 0.000 0.807 157 L CB 0.921 42.948 42.059 -0.053 0.000 1.209 157 L HN 0.437 nan 8.230 nan 0.000 0.423 158 N N 5.531 124.240 118.700 0.015 0.000 2.493 158 N HA 0.421 5.161 4.740 -0.000 0.000 0.275 158 N C -1.978 173.556 175.510 0.041 0.000 1.186 158 N CA -1.235 51.833 53.050 0.029 0.000 0.978 158 N CB 0.602 39.099 38.487 0.017 0.000 1.184 158 N HN 0.380 nan 8.380 nan 0.000 0.487 159 P HA -0.213 nan 4.420 nan 0.000 0.216 159 P C 0.601 177.857 177.300 -0.073 0.000 1.153 159 P CA 1.615 64.744 63.100 0.048 0.000 0.858 159 P CB 0.157 31.889 31.700 0.054 0.000 0.789 160 A N 0.215 122.997 122.820 -0.064 0.000 1.845 160 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 160 A C 2.006 179.553 177.584 -0.061 0.000 1.195 160 A CA 2.089 54.072 52.037 -0.090 0.000 0.616 160 A CB -1.603 17.365 19.000 -0.053 0.000 0.832 160 A HN 0.118 nan 8.150 nan 0.000 0.443 161 D N 0.142 120.533 120.400 -0.015 0.000 2.315 161 D HA -0.104 4.536 4.640 -0.000 0.000 0.211 161 D C 1.947 178.275 176.300 0.046 0.000 0.977 161 D CA 1.336 55.345 54.000 0.015 0.000 0.894 161 D CB -0.183 40.625 40.800 0.013 0.000 0.910 161 D HN 0.493 nan 8.370 nan 0.000 0.490 162 A N 0.518 123.361 122.820 0.039 0.000 1.861 162 A HA -0.028 4.292 4.320 -0.000 0.000 0.212 162 A C 2.540 180.165 177.584 0.069 0.000 1.199 162 A CA 0.463 52.573 52.037 0.122 0.000 0.613 162 A CB -0.598 18.523 19.000 0.202 0.000 0.846 162 A HN 0.101 nan 8.150 nan 0.000 0.446 163 V N 0.560 120.364 119.914 -0.184 0.000 2.282 163 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 163 V C 3.043 179.062 176.094 -0.124 0.000 1.057 163 V CA 2.172 64.275 62.300 -0.328 0.000 1.032 163 V CB -1.489 30.060 31.823 -0.455 0.000 0.645 163 V HN 0.613 nan 8.190 nan 0.000 0.447 164 A N -0.021 122.767 122.820 -0.053 0.000 1.849 164 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 164 A C 2.112 179.726 177.584 0.050 0.000 1.202 164 A CA 2.308 54.344 52.037 -0.002 0.000 0.629 164 A CB -0.914 18.103 19.000 0.028 0.000 0.834 164 A HN 0.522 nan 8.150 nan 0.000 0.447 165 F N 0.888 120.832 119.950 -0.010 0.000 2.043 165 F HA -0.267 4.260 4.527 -0.000 0.000 0.297 165 F C 2.051 177.871 175.800 0.035 0.000 1.118 165 F CA 2.191 60.204 58.000 0.022 0.000 1.202 165 F CB -0.464 38.559 39.000 0.039 0.000 0.965 165 F HN 0.231 nan 8.300 nan 0.000 0.482 166 I N 0.075 120.585 120.570 -0.100 0.000 2.163 166 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 166 I C 2.504 178.525 176.117 -0.159 0.000 1.081 166 I CA 1.834 63.023 61.300 -0.185 0.000 1.353 166 I CB -0.883 37.133 38.000 0.027 0.000 1.054 166 I HN 0.278 nan 8.210 nan 0.000 0.407 167 E N 0.796 120.928 120.200 -0.114 0.000 2.130 167 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 167 E C 1.774 178.317 176.600 -0.095 0.000 0.998 167 E CA 1.382 57.722 56.400 -0.101 0.000 0.806 167 E CB -0.024 29.614 29.700 -0.104 0.000 0.738 167 E HN 0.273 nan 8.360 nan 0.000 0.459 168 S N -0.216 115.414 115.700 -0.116 0.000 2.942 168 S HA 0.019 4.489 4.470 -0.000 0.000 0.244 168 S C -0.552 173.975 174.600 -0.122 0.000 1.011 168 S CA 0.306 58.443 58.200 -0.106 0.000 1.102 168 S CB -0.193 62.956 63.200 -0.085 0.000 0.812 168 S HN 0.167 nan 8.310 nan 0.000 0.486 169 T N 2.005 116.513 114.554 -0.077 0.000 3.686 169 T HA 0.247 4.597 4.350 -0.000 0.000 0.248 169 T C -1.451 173.437 174.700 0.314 0.000 1.090 169 T CA -0.448 61.699 62.100 0.079 0.000 1.659 169 T CB -0.184 68.587 68.868 -0.161 0.000 0.780 169 T HN 0.291 nan 8.240 nan 0.000 0.632 170 Y N 0.896 121.137 120.300 -0.098 0.000 3.535 170 Y HA -0.152 4.398 4.550 -0.000 0.000 0.220 170 Y C 0.393 176.248 175.900 -0.075 0.000 1.477 170 Y CA 0.577 58.632 58.100 -0.074 0.000 1.658 170 Y CB -2.232 36.191 38.460 -0.061 0.000 1.552 170 Y HN 0.904 nan 8.280 nan 0.000 0.596 171 D N -3.471 116.935 120.400 0.010 0.000 3.242 171 D HA 0.644 5.284 4.640 -0.000 0.000 0.357 171 D C -1.447 174.822 176.300 -0.051 0.000 1.486 171 D CA -0.462 53.525 54.000 -0.023 0.000 0.817 171 D CB 0.838 41.622 40.800 -0.027 0.000 1.424 171 D HN 0.010 nan 8.370 nan 0.000 0.502 172 V N 0.318 120.197 119.914 -0.058 0.000 3.049 172 V HA 0.440 4.560 4.120 -0.000 0.000 0.309 172 V C 0.637 176.686 176.094 -0.074 0.000 1.148 172 V CA -0.452 61.809 62.300 -0.065 0.000 0.990 172 V CB 1.481 33.271 31.823 -0.055 0.000 1.039 172 V HN 0.852 nan 8.190 nan 0.000 0.430 173 E N 2.337 122.485 120.200 -0.087 0.000 4.456 173 E HA 0.044 4.394 4.350 -0.000 0.000 0.581 173 E C 0.493 177.053 176.600 -0.066 0.000 0.549 173 E CA -0.229 56.108 56.400 -0.106 0.000 3.939 173 E CB -0.301 29.318 29.700 -0.136 0.000 2.250 173 E HN 0.273 nan 8.360 nan 0.000 0.300 174 V N 0.000 119.876 119.914 -0.064 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 174 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556