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 1q81_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 0.000 175.867 175.800 0.112 0.000 0.967 10 F CA 0.000 58.064 58.000 0.106 0.000 1.383 10 F CB 0.000 39.069 39.000 0.114 0.000 1.145 11 H N 2.275 120.561 119.070 -1.307 0.000 2.023 11 H HA 0.255 4.811 4.556 -0.000 0.000 0.345 11 H C 1.270 176.393 175.328 -0.341 0.000 2.037 11 H CA 1.014 56.661 56.048 -0.668 0.000 1.367 11 H CB -0.133 29.119 29.762 -0.850 0.000 1.630 11 H HN 0.756 nan 8.280 nan 0.000 0.505 12 E N -1.869 118.028 120.200 -0.505 0.000 5.052 12 E HA -0.234 4.116 4.350 -0.000 0.000 0.167 12 E C 0.931 177.412 176.600 -0.198 0.000 1.146 12 E CA 1.673 57.820 56.400 -0.422 0.000 2.262 12 E CB -0.839 28.456 29.700 -0.674 0.000 1.785 12 E HN 0.546 nan 8.360 nan 0.000 0.455 13 M N -0.260 119.238 119.600 -0.169 0.000 2.419 13 M HA 0.224 4.704 4.480 -0.000 0.000 0.252 13 M C 1.250 177.584 176.300 0.056 0.000 1.143 13 M CA 0.494 55.769 55.300 -0.042 0.000 0.985 13 M CB 0.504 33.084 32.600 -0.033 0.000 1.489 13 M HN 0.111 nan 8.290 nan 0.000 0.484 14 R N 0.645 121.165 120.500 0.033 0.000 2.517 14 R HA 0.158 4.498 4.340 -0.000 0.000 0.265 14 R C -0.004 176.305 176.300 0.014 0.000 0.921 14 R CA 0.164 56.316 56.100 0.087 0.000 1.054 14 R CB 0.914 31.320 30.300 0.176 0.000 1.340 14 R HN 0.534 nan 8.270 nan 0.000 0.551 15 E N 2.650 122.845 120.200 -0.008 0.000 2.259 15 E HA 0.285 4.635 4.350 -0.000 0.000 0.281 15 E C -2.381 174.119 176.600 -0.166 0.000 1.037 15 E CA -2.106 54.276 56.400 -0.030 0.000 0.854 15 E CB 0.465 30.185 29.700 0.033 0.000 1.051 15 E HN -0.194 nan 8.360 nan 0.000 0.409 16 P HA -0.144 nan 4.420 nan 0.000 0.274 16 P C -0.709 176.060 177.300 -0.885 0.000 1.224 16 P CA 0.494 63.171 63.100 -0.706 0.000 0.803 16 P CB 0.345 31.414 31.700 -1.051 0.000 0.876 17 R N -0.373 119.641 120.500 -0.810 0.000 2.739 17 R HA 0.460 4.800 4.340 -0.000 0.000 0.266 17 R C -1.640 174.556 176.300 -0.173 0.000 1.044 17 R CA -0.825 55.048 56.100 -0.378 0.000 0.885 17 R CB 0.424 30.631 30.300 -0.156 0.000 1.260 17 R HN 0.202 nan 8.270 nan 0.000 0.477 18 I N 1.599 122.201 120.570 0.054 0.000 2.365 18 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 18 I C -0.115 176.016 176.117 0.025 0.000 1.004 18 I CA -0.168 61.184 61.300 0.086 0.000 1.311 18 I CB 1.517 39.624 38.000 0.178 0.000 1.401 18 I HN 0.619 nan 8.210 nan 0.000 0.491 19 E N 9.043 129.236 120.200 -0.012 0.000 2.267 19 E HA 0.254 4.604 4.350 -0.000 0.000 0.248 19 E C -1.171 175.419 176.600 -0.016 0.000 0.899 19 E CA -0.686 55.704 56.400 -0.016 0.000 0.764 19 E CB 0.813 30.484 29.700 -0.049 0.000 1.227 19 E HN 0.611 nan 8.360 nan 0.000 0.421 20 K N -0.233 120.163 120.400 -0.007 0.000 7.330 20 K HA -0.120 4.200 4.320 -0.000 0.000 0.618 20 K C -1.880 174.690 176.600 -0.050 0.000 2.584 20 K CA 0.282 56.552 56.287 -0.029 0.000 1.988 20 K CB -1.027 31.454 32.500 -0.031 0.000 2.207 20 K HN 0.155 nan 8.250 nan 0.000 0.233 21 V N 3.486 123.354 119.914 -0.078 0.000 2.398 21 V HA 0.247 4.367 4.120 -0.000 0.000 0.282 21 V C -0.220 175.765 176.094 -0.182 0.000 1.014 21 V CA -0.897 61.337 62.300 -0.110 0.000 0.838 21 V CB 1.629 33.424 31.823 -0.046 0.000 1.018 21 V HN 0.537 nan 8.190 nan 0.000 0.432 22 V N 5.774 125.585 119.914 -0.172 0.000 2.455 22 V HA 0.256 4.376 4.120 -0.000 0.000 0.273 22 V C 0.327 176.308 176.094 -0.187 0.000 1.045 22 V CA -0.247 61.952 62.300 -0.168 0.000 0.976 22 V CB 1.544 33.287 31.823 -0.134 0.000 0.993 22 V HN 0.728 nan 8.190 nan 0.000 0.475 23 V N 3.620 123.413 119.914 -0.201 0.000 2.284 23 V HA 0.548 4.668 4.120 -0.000 0.000 0.274 23 V C -0.215 175.838 176.094 -0.069 0.000 1.023 23 V CA -0.425 61.768 62.300 -0.178 0.000 0.808 23 V CB 0.822 32.450 31.823 -0.326 0.000 1.035 23 V HN 0.970 nan 8.190 nan 0.000 0.445 24 H N 6.101 125.089 119.070 -0.137 0.000 2.569 24 H HA 0.665 5.221 4.556 -0.000 0.000 0.357 24 H C -1.432 173.846 175.328 -0.083 0.000 1.153 24 H CA -1.540 54.446 56.048 -0.103 0.000 1.193 24 H CB 2.291 31.995 29.762 -0.098 0.000 1.602 24 H HN 0.655 nan 8.280 nan 0.000 0.523 25 M N 3.761 122.940 119.600 -0.701 0.000 2.065 25 M HA 0.222 4.702 4.480 -0.000 0.000 0.332 25 M C 0.614 176.500 176.300 -0.690 0.000 0.988 25 M CA -0.715 54.219 55.300 -0.610 0.000 0.944 25 M CB 1.454 33.893 32.600 -0.268 0.000 1.357 25 M HN 0.846 nan 8.290 nan 0.000 0.388 26 G N 4.563 112.852 108.800 -0.851 0.000 2.843 26 G HA2 0.268 4.228 3.960 -0.000 0.000 0.275 26 G HA3 0.268 4.228 3.960 -0.000 0.000 0.275 26 G C 0.331 175.135 174.900 -0.160 0.000 0.709 26 G CA -0.173 44.765 45.100 -0.269 0.000 2.089 26 G HN 0.638 nan 8.290 nan 0.000 0.571 27 I N 0.085 120.541 120.570 -0.191 0.000 3.394 27 I HA 0.331 4.501 4.170 -0.000 0.000 0.264 27 I C 1.608 177.554 176.117 -0.285 0.000 1.184 27 I CA -0.251 60.899 61.300 -0.250 0.000 0.890 27 I CB 0.879 38.714 38.000 -0.275 0.000 1.619 27 I HN 0.249 nan 8.210 nan 0.000 0.820 28 G N -0.235 108.238 108.800 -0.544 0.000 3.735 28 G HA2 0.397 4.357 3.960 -0.000 0.000 0.283 28 G HA3 0.397 4.357 3.960 -0.000 0.000 0.283 28 G C -0.347 174.354 174.900 -0.333 0.000 1.007 28 G CA 0.083 44.965 45.100 -0.364 0.000 0.821 28 G HN 0.835 nan 8.290 nan 0.000 0.505 36 N N 0.495 119.206 118.700 0.018 0.000 2.417 36 N HA -0.147 4.592 4.740 -0.000 0.000 0.187 36 N C 1.412 176.923 175.510 0.002 0.000 1.027 36 N CA 1.948 55.003 53.050 0.008 0.000 0.891 36 N CB -0.533 37.960 38.487 0.010 0.000 0.956 36 N HN 1.037 nan 8.380 nan 0.000 0.442 37 A N 0.953 123.772 122.820 -0.001 0.000 2.067 37 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 37 A C 2.100 179.672 177.584 -0.021 0.000 1.158 37 A CA 0.867 52.895 52.037 -0.015 0.000 0.661 37 A CB -0.484 18.497 19.000 -0.033 0.000 0.801 37 A HN 0.396 nan 8.150 nan 0.000 0.452 38 E N 0.523 120.712 120.200 -0.019 0.000 2.086 38 E HA -0.247 4.103 4.350 -0.000 0.000 0.200 38 E C 1.359 177.950 176.600 -0.016 0.000 1.012 38 E CA 1.405 57.792 56.400 -0.021 0.000 0.812 38 E CB -0.305 29.385 29.700 -0.017 0.000 0.743 38 E HN 0.629 nan 8.360 nan 0.000 0.453 39 D N 0.982 121.377 120.400 -0.009 0.000 2.160 39 D HA -0.233 4.407 4.640 -0.000 0.000 0.189 39 D C 2.251 178.551 176.300 -0.001 0.000 1.003 39 D CA 1.851 55.849 54.000 -0.004 0.000 0.846 39 D CB -0.624 40.175 40.800 -0.002 0.000 0.949 39 D HN 0.401 nan 8.370 nan 0.000 0.446 40 I N -1.117 119.454 120.570 0.000 0.000 2.208 40 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 40 I C 2.610 178.735 176.117 0.013 0.000 1.097 40 I CA 1.173 62.478 61.300 0.009 0.000 1.363 40 I CB -0.649 37.356 38.000 0.008 0.000 1.051 40 I HN -0.067 nan 8.210 nan 0.000 0.413 41 L N 1.587 122.808 121.223 -0.004 0.000 2.079 41 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 41 L C 2.840 179.700 176.870 -0.016 0.000 1.081 41 L CA 1.630 56.461 54.840 -0.015 0.000 0.752 41 L CB -1.023 41.009 42.059 -0.044 0.000 0.896 41 L HN 0.472 nan 8.230 nan 0.000 0.433 42 G N -0.554 108.239 108.800 -0.013 0.000 2.432 42 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 42 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 42 G C 1.401 176.305 174.900 0.006 0.000 1.135 42 G CA 0.603 45.696 45.100 -0.012 0.000 0.767 42 G HN 0.451 nan 8.290 nan 0.000 0.550 43 E N -0.247 119.965 120.200 0.020 0.000 2.060 43 E HA 0.119 4.469 4.350 -0.000 0.000 0.189 43 E C 2.299 178.940 176.600 0.069 0.000 0.974 43 E CA 0.081 56.502 56.400 0.035 0.000 0.808 43 E CB -0.112 29.605 29.700 0.029 0.000 0.768 43 E HN 0.384 nan 8.360 nan 0.000 0.453 44 I N 1.764 122.390 120.570 0.094 0.000 2.657 44 I HA -0.239 3.931 4.170 -0.000 0.000 0.261 44 I C 1.878 178.179 176.117 0.308 0.000 1.212 44 I CA 1.528 62.945 61.300 0.195 0.000 1.453 44 I CB 0.013 38.154 38.000 0.234 0.000 1.092 44 I HN 0.271 nan 8.210 nan 0.000 0.452 45 T N -4.014 110.614 114.554 0.123 0.000 3.182 45 T HA 0.392 4.742 4.350 -0.000 0.000 0.244 45 T C 1.343 176.062 174.700 0.033 0.000 0.981 45 T CA 0.547 62.664 62.100 0.029 0.000 1.182 45 T CB 0.729 69.478 68.868 -0.198 0.000 1.043 45 T HN 0.278 nan 8.240 nan 0.000 0.424 46 G N 1.639 110.443 108.800 0.007 0.000 2.198 46 G HA2 0.017 3.977 3.960 -0.000 0.000 0.156 46 G HA3 0.017 3.977 3.960 -0.000 0.000 0.156 46 G C -0.258 174.636 174.900 -0.010 0.000 1.012 46 G CA 0.030 45.134 45.100 0.008 0.000 0.692 46 G HN 1.026 nan 8.290 nan 0.000 0.492 47 Q N -0.337 119.446 119.800 -0.027 0.000 2.391 47 Q HA 0.728 5.068 4.340 -0.000 0.000 0.279 47 Q C 0.073 176.052 176.000 -0.036 0.000 1.028 47 Q CA -1.301 54.484 55.803 -0.030 0.000 0.836 47 Q CB 1.035 29.752 28.738 -0.036 0.000 1.414 47 Q HN 0.197 nan 8.270 nan 0.000 0.397 48 M N 1.960 121.543 119.600 -0.028 0.000 2.219 48 M HA 0.064 4.544 4.480 -0.000 0.000 0.340 48 M C -2.020 174.259 176.300 -0.035 0.000 1.135 48 M CA -0.248 55.035 55.300 -0.027 0.000 0.976 48 M CB -0.442 32.145 32.600 -0.021 0.000 1.713 48 M HN 0.534 nan 8.290 nan 0.000 0.457 49 P HA 0.531 nan 4.420 nan 0.000 0.297 49 P C -1.185 176.098 177.300 -0.027 0.000 1.307 49 P CA -0.650 62.429 63.100 -0.036 0.000 0.773 49 P CB 0.906 32.586 31.700 -0.033 0.000 1.265 50 V N 0.356 120.256 119.914 -0.023 0.000 2.925 50 V HA 0.365 4.485 4.120 -0.000 0.000 0.311 50 V C -0.037 176.051 176.094 -0.009 0.000 1.104 50 V CA -0.913 61.377 62.300 -0.018 0.000 0.954 50 V CB 2.179 33.990 31.823 -0.021 0.000 1.022 50 V HN 0.424 nan 8.190 nan 0.000 0.427 51 R N 1.669 122.164 120.500 -0.009 0.000 2.694 51 R HA 0.350 4.690 4.340 -0.000 0.000 0.268 51 R C -0.229 176.072 176.300 0.001 0.000 1.061 51 R CA -0.083 56.014 56.100 -0.004 0.000 1.133 51 R CB 0.302 30.598 30.300 -0.007 0.000 1.020 51 R HN 0.662 nan 8.270 nan 0.000 0.475 52 T N 3.696 118.256 114.554 0.009 0.000 3.155 52 T HA 0.220 4.570 4.350 -0.000 0.000 0.384 52 T C 0.101 174.803 174.700 0.003 0.000 1.351 52 T CA -0.582 61.527 62.100 0.014 0.000 1.198 52 T CB 0.530 69.433 68.868 0.058 0.000 1.106 52 T HN 0.212 nan 8.240 nan 0.000 0.564 53 K N 1.575 121.972 120.400 -0.005 0.000 2.230 53 K HA 0.661 4.981 4.320 -0.000 0.000 0.253 53 K C 0.252 176.847 176.600 -0.008 0.000 1.008 53 K CA -0.498 55.784 56.287 -0.007 0.000 0.910 53 K CB 0.566 33.060 32.500 -0.010 0.000 0.994 53 K HN 0.540 nan 8.250 nan 0.000 0.495 54 A N 1.373 124.189 122.820 -0.007 0.000 2.386 54 A HA 0.524 4.843 4.320 -0.000 0.000 0.308 54 A C -1.044 176.538 177.584 -0.004 0.000 1.128 54 A CA -0.803 51.230 52.037 -0.006 0.000 0.789 54 A CB 1.121 20.119 19.000 -0.002 0.000 1.325 54 A HN 0.610 nan 8.150 nan 0.000 0.437 55 K N 0.659 121.057 120.400 -0.004 0.000 2.267 55 K HA 0.720 5.040 4.320 -0.000 0.000 0.246 55 K C -0.997 175.605 176.600 0.003 0.000 0.954 55 K CA -0.700 55.586 56.287 -0.002 0.000 0.824 55 K CB 1.695 34.192 32.500 -0.006 0.000 1.167 55 K HN 0.781 nan 8.250 nan 0.000 0.431 56 R N -0.174 120.330 120.500 0.006 0.000 0.993 56 R HA -0.111 4.229 4.340 -0.000 0.000 0.431 56 R C -1.089 175.222 176.300 0.019 0.000 1.365 56 R CA 0.285 56.392 56.100 0.011 0.000 1.251 56 R CB -0.952 29.354 30.300 0.010 0.000 3.538 56 R HN 0.672 nan 8.270 nan 0.000 0.512 57 T N 2.889 117.457 114.554 0.023 0.000 2.743 57 T HA 0.519 4.869 4.350 -0.000 0.000 0.293 57 T C -0.035 174.688 174.700 0.038 0.000 0.945 57 T CA -0.524 61.597 62.100 0.035 0.000 1.030 57 T CB 1.102 69.991 68.868 0.036 0.000 0.912 57 T HN 0.281 nan 8.240 nan 0.000 0.483 58 V N 2.162 122.107 119.914 0.052 0.000 3.102 58 V HA 0.555 4.675 4.120 -0.000 0.000 0.312 58 V C 1.548 177.682 176.094 0.068 0.000 1.135 58 V CA -0.822 61.508 62.300 0.049 0.000 1.022 58 V CB 1.987 33.834 31.823 0.040 0.000 1.056 58 V HN 0.889 nan 8.190 nan 0.000 0.436 59 G N 0.722 109.550 108.800 0.048 0.000 2.475 59 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 59 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 59 G C 0.653 175.594 174.900 0.069 0.000 1.125 59 G CA 0.937 46.061 45.100 0.041 0.000 0.755 59 G HN 0.936 nan 8.290 nan 0.000 0.565 60 E N -0.006 120.245 120.200 0.085 0.000 3.187 60 E HA 0.132 4.481 4.350 -0.000 0.000 0.297 60 E C 0.248 176.978 176.600 0.217 0.000 1.515 60 E CA -0.770 55.700 56.400 0.116 0.000 1.641 60 E CB -1.216 28.533 29.700 0.082 0.000 1.314 60 E HN 0.433 nan 8.360 nan 0.000 0.462 61 F N 1.123 121.086 119.950 0.022 0.000 3.054 61 F HA -0.283 4.244 4.527 -0.000 0.000 0.264 61 F C -0.204 175.613 175.800 0.027 0.000 0.956 61 F CA 0.316 58.330 58.000 0.023 0.000 0.882 61 F CB -0.287 38.729 39.000 0.027 0.000 0.841 61 F HN 0.309 nan 8.300 nan 0.000 0.720 62 D N 1.526 122.054 120.400 0.214 0.000 2.551 62 D HA 0.248 4.888 4.640 -0.000 0.000 0.294 62 D C 0.945 177.298 176.300 0.088 0.000 1.201 62 D CA -0.236 53.821 54.000 0.095 0.000 0.941 62 D CB -0.186 40.652 40.800 0.065 0.000 0.995 62 D HN 0.439 nan 8.370 nan 0.000 0.502 63 I N -1.316 119.317 120.570 0.105 0.000 3.265 63 I HA 0.320 4.490 4.170 -0.000 0.000 0.282 63 I C 1.165 177.309 176.117 0.044 0.000 1.207 63 I CA -0.474 60.877 61.300 0.086 0.000 1.449 63 I CB -0.008 38.066 38.000 0.124 0.000 1.121 63 I HN -0.071 nan 8.210 nan 0.000 0.442 64 R N 2.997 123.510 120.500 0.022 0.000 2.480 64 R HA -0.081 4.259 4.340 -0.000 0.000 0.303 64 R C 1.185 177.488 176.300 0.004 0.000 0.985 64 R CA 0.384 56.485 56.100 0.002 0.000 1.051 64 R CB 0.565 30.850 30.300 -0.025 0.000 0.935 64 R HN 0.488 nan 8.270 nan 0.000 0.410 65 E N 3.357 123.560 120.200 0.004 0.000 1.998 65 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 65 E C 0.289 176.888 176.600 -0.003 0.000 0.994 65 E CA 1.067 57.468 56.400 0.003 0.000 0.835 65 E CB -0.267 29.434 29.700 0.003 0.000 0.786 65 E HN 0.757 nan 8.360 nan 0.000 0.467 66 G N 1.345 110.143 108.800 -0.005 0.000 2.356 66 G HA2 0.303 4.263 3.960 -0.000 0.000 0.273 66 G HA3 0.303 4.263 3.960 -0.000 0.000 0.273 66 G C -1.189 173.705 174.900 -0.010 0.000 1.213 66 G CA 0.242 45.338 45.100 -0.007 0.000 0.955 66 G HN 0.484 nan 8.290 nan 0.000 0.454 67 D N 1.428 121.822 120.400 -0.010 0.000 2.747 67 D HA 0.212 4.852 4.640 -0.000 0.000 0.218 67 D C -3.323 172.971 176.300 -0.009 0.000 1.230 67 D CA -1.729 52.263 54.000 -0.013 0.000 0.774 67 D CB 0.925 41.714 40.800 -0.018 0.000 1.667 67 D HN 0.078 nan 8.370 nan 0.000 0.499 68 P HA 0.336 nan 4.420 nan 0.000 0.269 68 P C 0.059 177.358 177.300 -0.002 0.000 1.252 68 P CA -0.058 63.039 63.100 -0.003 0.000 0.780 68 P CB 0.375 32.074 31.700 -0.001 0.000 0.829 69 I N 3.022 123.587 120.570 -0.009 0.000 3.241 69 I HA 0.444 4.614 4.170 -0.000 0.000 0.333 69 I C 0.635 176.729 176.117 -0.038 0.000 1.534 69 I CA -0.164 61.117 61.300 -0.032 0.000 0.979 69 I CB 0.471 38.455 38.000 -0.027 0.000 1.497 69 I HN 0.493 nan 8.210 nan 0.000 0.530 70 G N 1.420 110.203 108.800 -0.028 0.000 2.339 70 G HA2 0.442 4.402 3.960 -0.000 0.000 0.381 70 G HA3 0.442 4.402 3.960 -0.000 0.000 0.381 70 G C -1.797 173.104 174.900 0.002 0.000 1.400 70 G CA -0.204 44.875 45.100 -0.036 0.000 1.002 70 G HN 0.360 nan 8.290 nan 0.000 0.633 71 A N -0.066 122.744 122.820 -0.016 0.000 2.515 71 A HA 1.021 5.341 4.320 -0.000 0.000 0.296 71 A C -0.220 177.380 177.584 0.027 0.000 1.094 71 A CA 0.207 52.246 52.037 0.004 0.000 0.718 71 A CB 2.017 21.003 19.000 -0.023 0.000 1.307 71 A HN 1.770 nan 8.150 nan 0.000 0.408 72 K N -0.437 119.978 120.400 0.026 0.000 2.466 72 K HA 0.852 5.172 4.320 -0.000 0.000 0.260 72 K C -1.813 174.762 176.600 -0.041 0.000 1.011 72 K CA -0.773 55.527 56.287 0.022 0.000 0.871 72 K CB 2.285 34.806 32.500 0.036 0.000 1.404 72 K HN 0.518 nan 8.250 nan 0.000 0.450 73 V N 1.105 120.971 119.914 -0.080 0.000 2.655 73 V HA 0.304 4.424 4.120 -0.000 0.000 0.301 73 V C -0.944 175.066 176.094 -0.140 0.000 1.082 73 V CA -0.787 61.445 62.300 -0.113 0.000 0.899 73 V CB 1.815 33.547 31.823 -0.152 0.000 1.014 73 V HN 0.967 nan 8.190 nan 0.000 0.429 74 T N 3.129 117.618 114.554 -0.109 0.000 2.832 74 T HA 0.706 5.055 4.350 -0.000 0.000 0.313 74 T C -0.472 174.168 174.700 -0.100 0.000 1.035 74 T CA -0.419 61.620 62.100 -0.103 0.000 0.950 74 T CB 0.177 69.004 68.868 -0.069 0.000 0.984 74 T HN 0.374 nan 8.240 nan 0.000 0.486 75 L N 3.767 124.912 121.223 -0.130 0.000 2.290 75 L HA 0.543 4.883 4.340 -0.000 0.000 0.284 75 L C 0.847 177.686 176.870 -0.052 0.000 1.078 75 L CA -0.695 54.082 54.840 -0.104 0.000 0.815 75 L CB 0.776 42.739 42.059 -0.161 0.000 1.162 75 L HN 0.468 nan 8.230 nan 0.000 0.435 76 R N 2.488 122.972 120.500 -0.027 0.000 2.711 76 R HA 0.430 4.770 4.340 -0.000 0.000 0.284 76 R C -0.591 175.716 176.300 0.011 0.000 0.968 76 R CA -0.779 55.319 56.100 -0.004 0.000 0.924 76 R CB 1.806 32.105 30.300 -0.002 0.000 1.162 76 R HN 0.732 nan 8.270 nan 0.000 0.465 77 D N 1.014 121.429 120.400 0.024 0.000 3.639 77 D HA -0.265 4.375 4.640 -0.000 0.000 0.162 77 D C 0.892 177.216 176.300 0.040 0.000 1.054 77 D CA 1.581 55.600 54.000 0.032 0.000 1.085 77 D CB -0.269 40.545 40.800 0.024 0.000 0.547 77 D HN 0.708 nan 8.370 nan 0.000 0.595 78 E N 0.174 120.395 120.200 0.034 0.000 2.058 78 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 78 E C 2.186 178.813 176.600 0.046 0.000 0.997 78 E CA 1.396 57.818 56.400 0.037 0.000 0.801 78 E CB -0.178 29.538 29.700 0.028 0.000 0.746 78 E HN 0.358 nan 8.360 nan 0.000 0.450 79 M N 0.380 120.001 119.600 0.035 0.000 2.192 79 M HA -0.207 4.273 4.480 -0.000 0.000 0.259 79 M C 2.330 178.668 176.300 0.063 0.000 1.071 79 M CA 1.403 56.726 55.300 0.037 0.000 1.082 79 M CB -0.970 31.633 32.600 0.004 0.000 1.373 79 M HN 0.158 nan 8.290 nan 0.000 0.408 80 A N -0.131 122.725 122.820 0.061 0.000 1.878 80 A HA -0.088 4.232 4.320 -0.000 0.000 0.213 80 A C 2.073 179.752 177.584 0.159 0.000 1.192 80 A CA 1.023 53.117 52.037 0.095 0.000 0.619 80 A CB -0.397 18.641 19.000 0.063 0.000 0.837 80 A HN 0.518 nan 8.150 nan 0.000 0.446 81 E N 0.275 120.539 120.200 0.106 0.000 2.007 81 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 81 E C 1.771 178.413 176.600 0.070 0.000 0.999 81 E CA 1.348 57.795 56.400 0.077 0.000 0.811 81 E CB -0.357 29.365 29.700 0.038 0.000 0.762 81 E HN 0.666 nan 8.360 nan 0.000 0.450 82 E N -0.157 120.083 120.200 0.066 0.000 2.394 82 E HA -0.215 4.135 4.350 -0.000 0.000 0.202 82 E C 1.621 178.282 176.600 0.103 0.000 1.029 82 E CA 0.760 57.194 56.400 0.057 0.000 0.855 82 E CB -0.141 29.593 29.700 0.057 0.000 0.770 82 E HN 0.224 nan 8.360 nan 0.000 0.527 83 F N 0.367 120.319 119.950 0.004 0.000 2.243 83 F HA 0.086 4.613 4.527 -0.000 0.000 0.287 83 F C 1.845 177.668 175.800 0.038 0.000 1.067 83 F CA 0.434 58.444 58.000 0.016 0.000 1.304 83 F CB -0.109 38.899 39.000 0.013 0.000 1.087 83 F HN -0.157 nan 8.300 nan 0.000 0.513 84 L N 0.558 121.859 121.223 0.129 0.000 2.187 84 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 84 L C 1.683 178.516 176.870 -0.061 0.000 1.100 84 L CA 1.118 55.994 54.840 0.060 0.000 0.765 84 L CB -0.707 41.456 42.059 0.173 0.000 0.904 84 L HN 0.288 nan 8.230 nan 0.000 0.437 85 Q N -0.517 119.230 119.800 -0.088 0.000 2.476 85 Q HA -0.071 4.269 4.340 -0.000 0.000 0.215 85 Q C 1.028 176.951 176.000 -0.129 0.000 0.966 85 Q CA 1.150 56.873 55.803 -0.134 0.000 0.976 85 Q CB -0.077 28.578 28.738 -0.140 0.000 0.988 85 Q HN 0.654 nan 8.270 nan 0.000 0.526 86 T N -6.573 107.883 114.554 -0.164 0.000 3.312 86 T HA 0.202 4.552 4.350 -0.000 0.000 0.266 86 T C 1.605 176.193 174.700 -0.187 0.000 0.849 86 T CA 0.223 62.223 62.100 -0.166 0.000 0.897 86 T CB -0.365 68.387 68.868 -0.192 0.000 1.251 86 T HN 0.132 nan 8.240 nan 0.000 0.564 87 A N 2.558 125.215 122.820 -0.272 0.000 1.825 87 A HA 0.243 4.563 4.320 -0.000 0.000 0.214 87 A C 2.191 179.776 177.584 0.002 0.000 1.206 87 A CA 1.593 53.562 52.037 -0.113 0.000 0.609 87 A CB -1.214 17.753 19.000 -0.055 0.000 0.851 87 A HN 0.422 nan 8.150 nan 0.000 0.445 88 L N -0.275 120.923 121.223 -0.043 0.000 2.010 88 L HA -0.233 4.107 4.340 -0.000 0.000 0.219 88 L C -0.262 176.499 176.870 -0.182 0.000 1.077 88 L CA 2.241 56.956 54.840 -0.208 0.000 0.773 88 L CB -1.961 40.050 42.059 -0.081 0.000 0.892 88 L HN 0.252 nan 8.230 nan 0.000 0.436 89 P HA -0.201 nan 4.420 nan 0.000 0.217 89 P C 1.680 178.939 177.300 -0.067 0.000 1.151 89 P CA 1.475 64.533 63.100 -0.069 0.000 0.849 89 P CB -0.041 31.629 31.700 -0.049 0.000 0.787 90 L N -2.783 118.404 121.223 -0.059 0.000 2.610 90 L HA 0.108 4.448 4.340 -0.000 0.000 0.232 90 L C 1.074 177.930 176.870 -0.024 0.000 1.149 90 L CA -0.250 54.578 54.840 -0.020 0.000 0.872 90 L CB -0.667 41.404 42.059 0.020 0.000 0.992 90 L HN -0.074 nan 8.230 nan 0.000 0.447 91 A N -0.166 122.578 122.820 -0.127 0.000 2.356 91 A HA 0.560 4.880 4.320 -0.000 0.000 0.323 91 A C 0.306 177.809 177.584 -0.135 0.000 1.119 91 A CA -0.547 51.388 52.037 -0.170 0.000 0.790 91 A CB 1.348 20.018 19.000 -0.550 0.000 1.273 91 A HN 0.216 nan 8.150 nan 0.000 0.452 92 E N 1.207 121.363 120.200 -0.072 0.000 2.290 92 E HA 0.225 4.575 4.350 -0.000 0.000 0.195 92 E C 0.019 176.601 176.600 -0.031 0.000 0.938 92 E CA -0.470 55.903 56.400 -0.046 0.000 1.018 92 E CB -0.392 29.300 29.700 -0.014 0.000 1.042 92 E HN 0.604 nan 8.360 nan 0.000 0.483 93 L N 1.314 122.542 121.223 0.008 0.000 2.594 93 L HA -0.116 4.224 4.340 -0.000 0.000 0.323 93 L C 0.183 177.099 176.870 0.078 0.000 1.306 93 L CA 0.700 55.572 54.840 0.052 0.000 0.841 93 L CB -0.170 41.945 42.059 0.094 0.000 1.055 93 L HN 0.407 nan 8.230 nan 0.000 0.565 94 A N -0.174 122.733 122.820 0.146 0.000 2.452 94 A HA 0.558 4.878 4.320 -0.000 0.000 0.294 94 A C -0.332 177.374 177.584 0.203 0.000 1.010 94 A CA -0.241 51.949 52.037 0.255 0.000 0.613 94 A CB 0.246 19.281 19.000 0.058 0.000 1.363 94 A HN 1.136 nan 8.150 nan 0.000 0.463 95 T N -1.574 113.044 114.554 0.108 0.000 0.541 95 T HA 0.240 4.590 4.350 -0.000 0.000 0.774 95 T C 1.397 176.206 174.700 0.181 0.000 0.992 95 T CA 1.847 63.972 62.100 0.041 0.000 4.077 95 T CB -1.892 66.955 68.868 -0.035 0.000 2.303 95 T HN 3.062 nan 8.240 nan 0.000 0.398 96 S N -0.049 115.736 115.700 0.142 0.000 1.971 96 S HA -0.492 3.978 4.470 -0.000 0.000 0.213 96 S C 1.180 175.896 174.600 0.193 0.000 1.054 96 S CA 2.269 60.551 58.200 0.136 0.000 1.702 96 S CB -1.824 61.433 63.200 0.094 0.000 2.322 96 S HN 1.716 nan 8.310 nan 0.000 0.569 97 Q N 0.711 120.663 119.800 0.254 0.000 2.265 97 Q HA 0.440 4.780 4.340 -0.000 0.000 0.217 97 Q C -0.808 175.334 176.000 0.237 0.000 0.916 97 Q CA -0.161 55.777 55.803 0.224 0.000 0.948 97 Q CB -0.151 28.706 28.738 0.197 0.000 1.020 97 Q HN 0.649 nan 8.270 nan 0.000 0.462 98 F N -0.597 119.422 119.950 0.114 0.000 2.538 98 F HA 0.298 4.825 4.527 -0.000 0.000 0.325 98 F C 0.326 176.193 175.800 0.111 0.000 1.066 98 F CA -1.222 56.864 58.000 0.143 0.000 0.946 98 F CB 1.528 40.581 39.000 0.088 0.000 1.199 98 F HN -0.038 nan 8.300 nan 0.000 0.473 99 D N 0.502 121.054 120.400 0.254 0.000 2.371 99 D HA 0.096 4.736 4.640 -0.000 0.000 0.242 99 D C 0.177 176.575 176.300 0.162 0.000 1.218 99 D CA 0.346 54.441 54.000 0.159 0.000 0.945 99 D CB 0.768 41.636 40.800 0.113 0.000 1.137 99 D HN 0.475 nan 8.370 nan 0.000 0.464 100 D N -0.785 119.678 120.400 0.105 0.000 2.349 100 D HA 0.024 4.664 4.640 -0.000 0.000 0.215 100 D C 0.590 176.936 176.300 0.076 0.000 1.016 100 D CA 0.635 54.686 54.000 0.085 0.000 0.870 100 D CB 0.293 41.130 40.800 0.062 0.000 0.917 100 D HN 0.208 nan 8.370 nan 0.000 0.524 101 T N -0.959 113.642 114.554 0.079 0.000 3.134 101 T HA 0.387 4.737 4.350 -0.000 0.000 0.260 101 T C 1.335 176.078 174.700 0.070 0.000 1.027 101 T CA 0.142 62.276 62.100 0.056 0.000 0.913 101 T CB 0.734 69.623 68.868 0.034 0.000 1.046 101 T HN 0.218 nan 8.240 nan 0.000 0.553 102 G N 2.117 111.002 108.800 0.141 0.000 2.149 102 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.235 102 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.235 102 G C -0.229 174.843 174.900 0.286 0.000 1.018 102 G CA -0.330 44.899 45.100 0.215 0.000 0.728 102 G HN 0.582 nan 8.290 nan 0.000 0.508 103 N N -0.960 117.887 118.700 0.244 0.000 2.619 103 N HA 0.901 5.641 4.740 -0.000 0.000 0.294 103 N C -0.562 175.041 175.510 0.155 0.000 1.279 103 N CA -0.598 52.562 53.050 0.184 0.000 0.867 103 N CB 1.376 39.878 38.487 0.024 0.000 1.329 103 N HN 0.646 nan 8.380 nan 0.000 0.557 104 F N -2.355 117.443 119.950 -0.254 0.000 2.680 104 F HA 0.483 5.010 4.527 -0.000 0.000 0.315 104 F C -1.357 174.341 175.800 -0.169 0.000 1.099 104 F CA -0.976 56.765 58.000 -0.431 0.000 1.033 104 F CB 1.171 39.447 39.000 -1.207 0.000 1.285 104 F HN 0.283 nan 8.300 nan 0.000 0.457 105 S N 3.590 119.208 115.700 -0.137 0.000 2.519 105 S HA 0.858 5.328 4.470 -0.000 0.000 0.309 105 S C -1.159 173.470 174.600 0.048 0.000 1.100 105 S CA -0.528 57.572 58.200 -0.168 0.000 1.059 105 S CB 0.712 63.826 63.200 -0.142 0.000 1.008 105 S HN 0.907 nan 8.310 nan 0.000 0.478 106 F N 2.081 122.004 119.950 -0.044 0.000 2.603 106 F HA 0.990 5.517 4.527 -0.000 0.000 0.317 106 F C 0.234 176.051 175.800 0.029 0.000 1.066 106 F CA -0.172 57.848 58.000 0.033 0.000 0.941 106 F CB 1.074 40.136 39.000 0.103 0.000 1.291 106 F HN 0.987 nan 8.300 nan 0.000 0.472 129 D N 3.505 123.855 120.400 -0.084 0.000 2.268 129 D HA 0.692 5.332 4.640 -0.000 0.000 0.249 129 D C -0.944 175.238 176.300 -0.196 0.000 1.008 129 D CA -0.254 53.679 54.000 -0.113 0.000 0.939 129 D CB 3.010 43.805 40.800 -0.009 0.000 1.170 129 D HN 0.256 nan 8.370 nan 0.000 0.468 130 V N 1.404 121.074 119.914 -0.406 0.000 2.610 130 V HA 0.182 4.302 4.120 -0.000 0.000 0.288 130 V C -0.460 175.244 176.094 -0.649 0.000 1.055 130 V CA -0.630 61.366 62.300 -0.506 0.000 0.902 130 V CB 1.871 33.315 31.823 -0.632 0.000 1.030 130 V HN 0.580 nan 8.190 nan 0.000 0.448 131 T N 3.289 117.602 114.554 -0.402 0.000 2.895 131 T HA 0.742 5.092 4.350 -0.000 0.000 0.283 131 T C -0.378 174.089 174.700 -0.388 0.000 1.014 131 T CA -0.723 61.134 62.100 -0.406 0.000 1.037 131 T CB 2.275 70.983 68.868 -0.266 0.000 1.006 131 T HN 0.296 nan 8.240 nan 0.000 0.468 132 V N 2.713 122.300 119.914 -0.546 0.000 2.376 132 V HA 0.364 4.484 4.120 -0.000 0.000 0.287 132 V C 0.013 175.974 176.094 -0.222 0.000 1.015 132 V CA -0.978 61.092 62.300 -0.383 0.000 0.834 132 V CB 1.137 32.650 31.823 -0.517 0.000 1.001 132 V HN 0.917 nan 8.190 nan 0.000 0.428 133 N N 4.720 123.351 118.700 -0.116 0.000 2.444 133 N HA 0.623 5.363 4.740 -0.000 0.000 0.271 133 N C -1.164 174.315 175.510 -0.052 0.000 1.069 133 N CA -0.502 52.498 53.050 -0.084 0.000 0.965 133 N CB 0.839 39.272 38.487 -0.090 0.000 1.092 133 N HN 0.571 nan 8.380 nan 0.000 0.476 134 L N 3.300 124.497 121.223 -0.043 0.000 2.362 134 L HA 0.763 5.103 4.340 -0.000 0.000 0.271 134 L C -0.585 176.171 176.870 -0.191 0.000 1.002 134 L CA -0.853 53.953 54.840 -0.058 0.000 0.818 134 L CB 1.929 44.038 42.059 0.082 0.000 1.298 134 L HN 0.279 nan 8.230 nan 0.000 0.420 135 V N 1.980 121.736 119.914 -0.264 0.000 3.278 135 V HA 0.440 4.560 4.120 -0.000 0.000 0.288 135 V C -1.317 174.605 176.094 -0.288 0.000 1.514 135 V CA -0.774 61.321 62.300 -0.340 0.000 1.051 135 V CB 2.884 34.328 31.823 -0.631 0.000 1.163 135 V HN 0.846 nan 8.190 nan 0.000 0.458 136 R N 3.464 123.800 120.500 -0.273 0.000 2.528 136 R HA 0.482 4.822 4.340 -0.000 0.000 0.271 136 R C -2.065 174.193 176.300 -0.071 0.000 1.056 136 R CA -1.325 54.647 56.100 -0.214 0.000 1.117 136 R CB -0.062 30.046 30.300 -0.320 0.000 1.085 136 R HN 0.443 nan 8.270 nan 0.000 0.530 137 P HA -0.266 nan 4.420 nan 0.000 0.230 137 P C 0.874 178.247 177.300 0.123 0.000 1.150 137 P CA 2.202 65.334 63.100 0.054 0.000 0.933 137 P CB -0.113 31.613 31.700 0.042 0.000 0.785 138 G N -2.950 105.983 108.800 0.222 0.000 3.424 138 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.263 138 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.263 138 G C 0.716 175.753 174.900 0.229 0.000 1.310 138 G CA -0.266 44.953 45.100 0.199 0.000 1.089 138 G HN 0.176 nan 8.290 nan 0.000 0.534 139 Y N 1.087 121.422 120.300 0.058 0.000 2.352 139 Y HA -0.080 4.470 4.550 -0.000 0.000 0.292 139 Y C 2.644 178.558 175.900 0.023 0.000 1.136 139 Y CA 1.035 59.157 58.100 0.035 0.000 1.227 139 Y CB -0.025 38.439 38.460 0.006 0.000 0.991 139 Y HN 0.353 nan 8.280 nan 0.000 0.545 140 R N -0.381 120.142 120.500 0.039 0.000 2.139 140 R HA -0.164 4.176 4.340 -0.000 0.000 0.243 140 R C 1.884 178.129 176.300 -0.092 0.000 1.145 140 R CA 1.738 57.809 56.100 -0.048 0.000 0.976 140 R CB -0.605 29.695 30.300 0.001 0.000 0.866 140 R HN 0.272 nan 8.270 nan 0.000 0.449 141 V N 1.104 120.986 119.914 -0.054 0.000 2.370 141 V HA -0.294 3.826 4.120 -0.000 0.000 0.252 141 V C 2.431 178.463 176.094 -0.105 0.000 1.068 141 V CA 2.133 64.400 62.300 -0.055 0.000 1.061 141 V CB -0.700 31.111 31.823 -0.019 0.000 0.656 141 V HN 0.613 nan 8.190 nan 0.000 0.455 142 A N -1.538 121.164 122.820 -0.197 0.000 2.072 142 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 142 A C 2.029 179.435 177.584 -0.297 0.000 1.156 142 A CA 0.756 52.633 52.037 -0.267 0.000 0.701 142 A CB -0.068 18.697 19.000 -0.392 0.000 0.816 142 A HN 0.387 nan 8.150 nan 0.000 0.458 143 K N 0.178 120.392 120.400 -0.311 0.000 2.358 143 K HA 0.103 4.423 4.320 -0.000 0.000 0.200 143 K C 0.670 177.200 176.600 -0.118 0.000 1.030 143 K CA 0.024 56.179 56.287 -0.220 0.000 1.097 143 K CB 0.315 32.674 32.500 -0.236 0.000 0.862 143 K HN 0.766 nan 8.250 nan 0.000 0.534 144 R N 0.260 120.701 120.500 -0.098 0.000 2.574 144 R HA 0.238 4.578 4.340 -0.000 0.000 0.266 144 R C 0.023 176.291 176.300 -0.053 0.000 1.157 144 R CA -0.425 55.639 56.100 -0.061 0.000 1.187 144 R CB 0.340 30.611 30.300 -0.048 0.000 1.179 144 R HN -0.304 nan 8.270 nan 0.000 0.600 145 D N -0.105 120.272 120.400 -0.039 0.000 2.290 145 D HA 0.009 4.649 4.640 -0.000 0.000 0.224 145 D C -0.210 176.073 176.300 -0.029 0.000 0.967 145 D CA 1.145 55.126 54.000 -0.033 0.000 0.893 145 D CB 0.093 40.877 40.800 -0.025 0.000 1.037 145 D HN 0.359 nan 8.370 nan 0.000 0.477 146 K N 0.754 121.138 120.400 -0.026 0.000 2.276 146 K HA 0.528 4.848 4.320 -0.000 0.000 0.283 146 K C 0.395 176.980 176.600 -0.024 0.000 1.044 146 K CA 0.074 56.348 56.287 -0.022 0.000 0.944 146 K CB 1.418 33.907 32.500 -0.018 0.000 1.012 146 K HN 0.044 nan 8.250 nan 0.000 0.472 147 A N 1.591 124.398 122.820 -0.022 0.000 2.799 147 A HA -0.218 4.102 4.320 -0.000 0.000 0.287 147 A C 0.594 178.162 177.584 -0.027 0.000 1.484 147 A CA 0.957 52.981 52.037 -0.021 0.000 0.813 147 A CB -2.550 16.439 19.000 -0.018 0.000 1.009 147 A HN 0.866 nan 8.150 nan 0.000 0.545 148 S N -1.353 114.327 115.700 -0.033 0.000 2.569 148 S HA 0.540 5.010 4.470 -0.000 0.000 0.274 148 S C 0.105 174.682 174.600 -0.038 0.000 1.353 148 S CA 0.722 58.895 58.200 -0.045 0.000 1.023 148 S CB 1.061 64.228 63.200 -0.055 0.000 0.876 148 S HN 1.150 nan 8.310 nan 0.000 0.540 149 R N 0.189 120.663 120.500 -0.044 0.000 2.643 149 R HA 0.451 4.791 4.340 -0.000 0.000 0.269 149 R C -0.934 175.350 176.300 -0.026 0.000 1.037 149 R CA -0.210 55.873 56.100 -0.028 0.000 0.894 149 R CB 2.113 32.403 30.300 -0.017 0.000 1.238 149 R HN 0.804 nan 8.270 nan 0.000 0.459 150 S N 3.482 119.177 115.700 -0.009 0.000 2.549 150 S HA 0.256 4.726 4.470 -0.000 0.000 0.283 150 S C 0.302 174.927 174.600 0.041 0.000 1.320 150 S CA -0.529 57.676 58.200 0.009 0.000 1.058 150 S CB 0.230 63.440 63.200 0.017 0.000 0.882 150 S HN 0.364 nan 8.310 nan 0.000 0.498 151 I N 6.701 127.319 120.570 0.080 0.000 2.533 151 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 151 I C -1.790 174.401 176.117 0.123 0.000 1.109 151 I CA -2.423 58.960 61.300 0.139 0.000 1.412 151 I CB -0.218 37.920 38.000 0.229 0.000 1.396 151 I HN 0.464 nan 8.210 nan 0.000 0.543 152 P HA 0.021 nan 4.420 nan 0.000 0.267 152 P C 1.131 178.495 177.300 0.107 0.000 1.201 152 P CA 0.129 63.287 63.100 0.098 0.000 0.775 152 P CB 0.373 32.126 31.700 0.088 0.000 0.854 153 T N -0.228 114.371 114.554 0.075 0.000 2.803 153 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 153 T C 1.243 175.985 174.700 0.070 0.000 1.052 153 T CA 1.328 63.466 62.100 0.064 0.000 1.136 153 T CB -0.491 68.406 68.868 0.048 0.000 0.864 153 T HN 0.244 nan 8.240 nan 0.000 0.467 154 K N 0.593 121.044 120.400 0.084 0.000 2.057 154 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 154 K C 2.183 178.864 176.600 0.135 0.000 1.050 154 K CA 1.264 57.606 56.287 0.091 0.000 0.935 154 K CB -0.645 31.906 32.500 0.086 0.000 0.715 154 K HN 0.468 nan 8.250 nan 0.000 0.439 155 H N 0.695 119.788 119.070 0.039 0.000 2.547 155 H HA 0.174 4.730 4.556 -0.000 0.000 0.266 155 H C -0.106 175.246 175.328 0.041 0.000 0.988 155 H CA 0.030 56.104 56.048 0.043 0.000 1.147 155 H CB 0.241 30.031 29.762 0.048 0.000 1.365 155 H HN -0.098 nan 8.280 nan 0.000 0.589 156 R N 0.265 120.774 120.500 0.015 0.000 2.637 156 R HA 0.140 4.480 4.340 -0.000 0.000 0.269 156 R C -0.516 175.745 176.300 -0.065 0.000 1.089 156 R CA -0.840 55.241 56.100 -0.031 0.000 1.177 156 R CB 0.560 30.873 30.300 0.023 0.000 1.091 156 R HN 0.145 nan 8.270 nan 0.000 0.540 157 L N 1.997 123.177 121.223 -0.071 0.000 2.292 157 L HA 0.270 4.610 4.340 -0.000 0.000 0.284 157 L C -0.591 176.280 176.870 0.002 0.000 1.065 157 L CA -0.169 54.639 54.840 -0.052 0.000 0.806 157 L CB 0.859 42.874 42.059 -0.074 0.000 1.175 157 L HN 0.434 nan 8.230 nan 0.000 0.431 158 N N 5.517 124.225 118.700 0.014 0.000 2.508 158 N HA 0.418 5.158 4.740 -0.000 0.000 0.285 158 N C -1.953 173.585 175.510 0.046 0.000 1.144 158 N CA -1.315 51.753 53.050 0.030 0.000 0.978 158 N CB 0.872 39.371 38.487 0.020 0.000 1.180 158 N HN 0.372 nan 8.380 nan 0.000 0.484 159 P HA -0.278 nan 4.420 nan 0.000 0.217 159 P C 0.622 177.897 177.300 -0.041 0.000 1.158 159 P CA 1.839 64.979 63.100 0.067 0.000 0.887 159 P CB 0.174 31.909 31.700 0.058 0.000 0.792 160 A N 0.013 122.805 122.820 -0.046 0.000 1.845 160 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 160 A C 2.026 179.585 177.584 -0.041 0.000 1.195 160 A CA 2.181 54.174 52.037 -0.072 0.000 0.616 160 A CB -1.564 17.410 19.000 -0.043 0.000 0.832 160 A HN 0.131 nan 8.150 nan 0.000 0.443 161 D N 0.177 120.578 120.400 0.001 0.000 2.271 161 D HA -0.095 4.545 4.640 -0.000 0.000 0.207 161 D C 2.030 178.371 176.300 0.069 0.000 0.983 161 D CA 1.365 55.383 54.000 0.031 0.000 0.878 161 D CB -0.256 40.559 40.800 0.025 0.000 0.920 161 D HN 0.487 nan 8.370 nan 0.000 0.479 162 A N 0.720 123.583 122.820 0.071 0.000 1.855 162 A HA -0.061 4.259 4.320 -0.000 0.000 0.213 162 A C 2.576 180.233 177.584 0.122 0.000 1.195 162 A CA 0.760 52.897 52.037 0.166 0.000 0.610 162 A CB -0.726 18.428 19.000 0.256 0.000 0.837 162 A HN 0.104 nan 8.150 nan 0.000 0.444 163 V N 0.463 120.307 119.914 -0.117 0.000 2.250 163 V HA -0.349 3.771 4.120 -0.000 0.000 0.250 163 V C 3.067 179.101 176.094 -0.100 0.000 1.060 163 V CA 2.287 64.421 62.300 -0.276 0.000 1.030 163 V CB -1.545 30.021 31.823 -0.429 0.000 0.643 163 V HN 0.623 nan 8.190 nan 0.000 0.445 164 A N -0.165 122.632 122.820 -0.039 0.000 1.873 164 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 164 A C 2.127 179.746 177.584 0.059 0.000 1.193 164 A CA 2.381 54.421 52.037 0.005 0.000 0.629 164 A CB -0.865 18.153 19.000 0.031 0.000 0.826 164 A HN 0.558 nan 8.150 nan 0.000 0.447 165 F N 0.814 120.764 119.950 0.000 0.000 2.065 165 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 165 F C 1.984 177.810 175.800 0.043 0.000 1.112 165 F CA 2.043 60.061 58.000 0.031 0.000 1.212 165 F CB -0.358 38.671 39.000 0.048 0.000 0.975 165 F HN 0.219 nan 8.300 nan 0.000 0.476 166 I N 0.041 120.521 120.570 -0.151 0.000 2.193 166 I HA -0.227 3.942 4.170 -0.000 0.000 0.240 166 I C 2.465 178.478 176.117 -0.172 0.000 1.084 166 I CA 1.586 62.745 61.300 -0.236 0.000 1.365 166 I CB -0.875 37.117 38.000 -0.015 0.000 1.064 166 I HN 0.217 nan 8.210 nan 0.000 0.410 167 E N 0.946 121.075 120.200 -0.118 0.000 2.147 167 E HA -0.307 4.043 4.350 -0.000 0.000 0.199 167 E C 1.795 178.338 176.600 -0.096 0.000 1.005 167 E CA 1.574 57.913 56.400 -0.102 0.000 0.810 167 E CB -0.055 29.584 29.700 -0.102 0.000 0.736 167 E HN 0.292 nan 8.360 nan 0.000 0.460 168 S N -0.384 115.248 115.700 -0.113 0.000 2.942 168 S HA 0.010 4.480 4.470 -0.000 0.000 0.244 168 S C -0.484 174.050 174.600 -0.109 0.000 1.011 168 S CA 0.437 58.575 58.200 -0.102 0.000 1.102 168 S CB -0.194 62.961 63.200 -0.076 0.000 0.812 168 S HN 0.183 nan 8.310 nan 0.000 0.486 169 T N 2.054 116.569 114.554 -0.065 0.000 3.999 169 T HA 0.254 4.604 4.350 -0.000 0.000 0.222 169 T C -1.519 173.413 174.700 0.387 0.000 0.996 169 T CA -0.444 61.729 62.100 0.122 0.000 1.598 169 T CB -0.214 68.602 68.868 -0.087 0.000 0.762 169 T HN 0.316 nan 8.240 nan 0.000 0.632 170 Y N 0.761 121.005 120.300 -0.094 0.000 3.402 170 Y HA -0.124 4.426 4.550 -0.000 0.000 0.211 170 Y C 0.306 176.161 175.900 -0.076 0.000 1.681 170 Y CA 0.368 58.424 58.100 -0.073 0.000 1.562 170 Y CB -2.224 36.199 38.460 -0.061 0.000 1.579 170 Y HN 0.882 nan 8.280 nan 0.000 0.539 171 D N -3.342 117.062 120.400 0.007 0.000 3.035 171 D HA 0.619 5.258 4.640 -0.000 0.000 0.341 171 D C -1.524 174.744 176.300 -0.053 0.000 1.425 171 D CA -0.536 53.449 54.000 -0.024 0.000 0.767 171 D CB 0.744 41.528 40.800 -0.028 0.000 1.360 171 D HN 0.039 nan 8.370 nan 0.000 0.469 172 V N 0.394 120.272 119.914 -0.060 0.000 2.925 172 V HA 0.452 4.572 4.120 -0.000 0.000 0.311 172 V C 0.784 176.832 176.094 -0.077 0.000 1.104 172 V CA -0.438 61.822 62.300 -0.067 0.000 0.954 172 V CB 1.393 33.182 31.823 -0.057 0.000 1.022 172 V HN 0.859 nan 8.190 nan 0.000 0.427 173 E N 2.659 122.804 120.200 -0.093 0.000 4.456 173 E HA 0.001 4.351 4.350 -0.000 0.000 0.581 173 E C 0.516 177.069 176.600 -0.079 0.000 0.549 173 E CA -0.165 56.165 56.400 -0.117 0.000 3.939 173 E CB -0.329 29.284 29.700 -0.145 0.000 2.250 173 E HN 0.273 nan 8.360 nan 0.000 0.300 174 V N 0.000 119.867 119.914 -0.079 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 174 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556