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 3cpw_1_D 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 0.000 175.876 175.800 0.126 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 2.184 120.488 119.070 -1.276 0.000 2.172 11 H HA 0.343 4.899 4.556 -0.000 0.000 0.346 11 H C 1.221 176.337 175.328 -0.353 0.000 1.901 11 H CA 0.914 56.537 56.048 -0.708 0.000 1.403 11 H CB 0.182 29.399 29.762 -0.908 0.000 1.654 11 H HN 0.689 nan 8.280 nan 0.000 0.548 12 E N -1.795 118.120 120.200 -0.476 0.000 5.052 12 E HA -0.224 4.126 4.350 -0.000 0.000 0.167 12 E C 0.792 177.277 176.600 -0.192 0.000 1.146 12 E CA 1.647 57.813 56.400 -0.390 0.000 2.262 12 E CB -0.802 28.535 29.700 -0.605 0.000 1.785 12 E HN 0.551 nan 8.360 nan 0.000 0.455 13 M N -0.313 119.190 119.600 -0.162 0.000 2.404 13 M HA 0.231 4.710 4.480 -0.000 0.000 0.271 13 M C 1.185 177.501 176.300 0.027 0.000 1.128 13 M CA 0.431 55.707 55.300 -0.040 0.000 0.982 13 M CB 0.589 33.181 32.600 -0.012 0.000 1.445 13 M HN 0.092 nan 8.290 nan 0.000 0.495 14 R N 0.722 121.213 120.500 -0.014 0.000 2.517 14 R HA 0.164 4.504 4.340 -0.000 0.000 0.265 14 R C -0.010 176.262 176.300 -0.047 0.000 0.921 14 R CA 0.169 56.266 56.100 -0.005 0.000 1.054 14 R CB 0.934 31.290 30.300 0.094 0.000 1.340 14 R HN 0.535 nan 8.270 nan 0.000 0.551 15 E N 2.431 122.603 120.200 -0.046 0.000 2.259 15 E HA 0.308 4.658 4.350 -0.000 0.000 0.281 15 E C -2.411 174.086 176.600 -0.171 0.000 1.037 15 E CA -2.117 54.251 56.400 -0.052 0.000 0.854 15 E CB 0.650 30.359 29.700 0.015 0.000 1.051 15 E HN -0.194 nan 8.360 nan 0.000 0.409 16 P HA -0.105 nan 4.420 nan 0.000 0.272 16 P C -0.698 176.114 177.300 -0.813 0.000 1.239 16 P CA 0.294 63.037 63.100 -0.594 0.000 0.807 16 P CB 0.362 31.595 31.700 -0.778 0.000 0.951 17 R N -0.872 119.176 120.500 -0.754 0.000 2.728 17 R HA 0.512 4.852 4.340 -0.000 0.000 0.274 17 R C -1.582 174.584 176.300 -0.223 0.000 1.032 17 R CA -0.874 54.966 56.100 -0.434 0.000 0.866 17 R CB 0.452 30.644 30.300 -0.180 0.000 1.263 17 R HN 0.183 nan 8.270 nan 0.000 0.475 18 I N 1.425 121.997 120.570 0.003 0.000 2.325 18 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 18 I C -0.195 175.921 176.117 -0.002 0.000 1.019 18 I CA -0.206 61.127 61.300 0.056 0.000 1.302 18 I CB 1.495 39.593 38.000 0.162 0.000 1.401 18 I HN 0.592 nan 8.210 nan 0.000 0.485 19 E N 9.332 129.504 120.200 -0.047 0.000 2.149 19 E HA 0.254 4.604 4.350 -0.000 0.000 0.255 19 E C -0.986 175.585 176.600 -0.048 0.000 0.888 19 E CA -0.675 55.691 56.400 -0.056 0.000 0.742 19 E CB 0.822 30.449 29.700 -0.122 0.000 1.164 19 E HN 0.606 nan 8.360 nan 0.000 0.422 20 K N -0.225 120.158 120.400 -0.029 0.000 7.559 20 K HA -0.150 4.170 4.320 -0.000 0.000 0.589 20 K C -1.787 174.773 176.600 -0.066 0.000 2.590 20 K CA 0.382 56.642 56.287 -0.045 0.000 2.018 20 K CB -0.910 31.561 32.500 -0.047 0.000 2.068 20 K HN 0.164 nan 8.250 nan 0.000 0.260 21 V N 2.906 122.764 119.914 -0.093 0.000 2.447 21 V HA 0.294 4.414 4.120 -0.000 0.000 0.292 21 V C -0.412 175.564 176.094 -0.197 0.000 1.021 21 V CA -0.909 61.311 62.300 -0.134 0.000 0.850 21 V CB 1.830 33.598 31.823 -0.092 0.000 1.005 21 V HN 0.542 nan 8.190 nan 0.000 0.426 22 V N 6.013 125.811 119.914 -0.192 0.000 2.334 22 V HA 0.276 4.396 4.120 -0.000 0.000 0.267 22 V C 0.226 176.201 176.094 -0.198 0.000 1.040 22 V CA -0.508 61.683 62.300 -0.182 0.000 0.866 22 V CB 1.448 33.184 31.823 -0.145 0.000 1.019 22 V HN 0.722 nan 8.190 nan 0.000 0.468 23 V N 3.430 123.203 119.914 -0.234 0.000 2.364 23 V HA 0.640 4.760 4.120 -0.000 0.000 0.272 23 V C -0.202 175.848 176.094 -0.074 0.000 1.036 23 V CA -0.170 62.004 62.300 -0.210 0.000 0.880 23 V CB 0.964 32.573 31.823 -0.356 0.000 0.991 23 V HN 0.964 nan 8.190 nan 0.000 0.460 24 H N 5.985 124.964 119.070 -0.151 0.000 2.851 24 H HA 0.593 5.149 4.556 -0.000 0.000 0.372 24 H C -1.805 173.468 175.328 -0.093 0.000 1.158 24 H CA -1.460 54.520 56.048 -0.114 0.000 1.159 24 H CB 2.317 32.014 29.762 -0.107 0.000 1.757 24 H HN 0.713 nan 8.280 nan 0.000 0.546 25 M N 3.430 122.556 119.600 -0.790 0.000 2.023 25 M HA 0.251 4.731 4.480 -0.000 0.000 0.325 25 M C 0.574 176.375 176.300 -0.830 0.000 0.963 25 M CA -0.738 54.162 55.300 -0.667 0.000 0.928 25 M CB 1.668 34.088 32.600 -0.301 0.000 1.429 25 M HN 0.836 nan 8.290 nan 0.000 0.404 26 G N 5.061 113.359 108.800 -0.837 0.000 3.008 26 G HA2 0.355 4.315 3.960 -0.000 0.000 0.272 26 G HA3 0.355 4.315 3.960 -0.000 0.000 0.272 26 G C 0.326 175.128 174.900 -0.163 0.000 0.764 26 G CA -0.286 44.665 45.100 -0.248 0.000 2.029 26 G HN 0.660 nan 8.290 nan 0.000 0.587 27 I N 0.280 120.724 120.570 -0.210 0.000 3.233 27 I HA 0.322 4.492 4.170 -0.000 0.000 0.231 27 I C 1.563 177.503 176.117 -0.295 0.000 1.255 27 I CA -0.169 60.970 61.300 -0.268 0.000 0.809 27 I CB 0.683 38.492 38.000 -0.319 0.000 1.688 27 I HN 0.275 nan 8.210 nan 0.000 0.910 28 G N -0.107 108.360 108.800 -0.556 0.000 4.250 28 G HA2 0.503 4.463 3.960 -0.000 0.000 0.295 28 G HA3 0.503 4.463 3.960 -0.000 0.000 0.295 28 G C -0.529 174.171 174.900 -0.332 0.000 1.081 28 G CA 0.030 44.920 45.100 -0.349 0.000 0.854 28 G HN 0.873 nan 8.290 nan 0.000 0.524 36 N N 0.436 119.144 118.700 0.015 0.000 2.405 36 N HA -0.191 4.549 4.740 -0.000 0.000 0.189 36 N C 1.430 176.939 175.510 -0.002 0.000 1.021 36 N CA 2.123 55.176 53.050 0.006 0.000 0.891 36 N CB -0.605 37.889 38.487 0.012 0.000 0.955 36 N HN 1.104 nan 8.380 nan 0.000 0.443 37 A N 0.859 123.674 122.820 -0.009 0.000 2.067 37 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 37 A C 2.104 179.671 177.584 -0.029 0.000 1.158 37 A CA 0.954 52.977 52.037 -0.024 0.000 0.661 37 A CB -0.487 18.485 19.000 -0.047 0.000 0.801 37 A HN 0.430 nan 8.150 nan 0.000 0.452 38 E N 0.462 120.647 120.200 -0.026 0.000 2.097 38 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 38 E C 1.295 177.884 176.600 -0.018 0.000 1.000 38 E CA 1.315 57.700 56.400 -0.026 0.000 0.804 38 E CB -0.279 29.409 29.700 -0.020 0.000 0.740 38 E HN 0.613 nan 8.360 nan 0.000 0.454 39 D N 0.927 121.320 120.400 -0.011 0.000 2.149 39 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 39 D C 2.223 178.522 176.300 -0.001 0.000 1.001 39 D CA 1.609 55.606 54.000 -0.006 0.000 0.849 39 D CB -0.396 40.402 40.800 -0.003 0.000 0.939 39 D HN 0.418 nan 8.370 nan 0.000 0.449 40 I N -1.555 119.013 120.570 -0.002 0.000 2.353 40 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 40 I C 2.503 178.627 176.117 0.013 0.000 1.119 40 I CA 0.792 62.096 61.300 0.007 0.000 1.417 40 I CB -0.560 37.444 38.000 0.006 0.000 1.078 40 I HN -0.104 nan 8.210 nan 0.000 0.421 41 L N 1.754 122.974 121.223 -0.005 0.000 2.083 41 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 41 L C 2.823 179.686 176.870 -0.011 0.000 1.083 41 L CA 1.605 56.437 54.840 -0.014 0.000 0.752 41 L CB -1.005 41.027 42.059 -0.045 0.000 0.899 41 L HN 0.449 nan 8.230 nan 0.000 0.433 42 G N -0.492 108.302 108.800 -0.009 0.000 2.432 42 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 42 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 42 G C 1.408 176.315 174.900 0.011 0.000 1.135 42 G CA 0.503 45.599 45.100 -0.006 0.000 0.767 42 G HN 0.449 nan 8.290 nan 0.000 0.550 43 E N -0.432 119.781 120.200 0.022 0.000 2.190 43 E HA 0.159 4.509 4.350 -0.000 0.000 0.191 43 E C 2.238 178.877 176.600 0.064 0.000 0.978 43 E CA -0.056 56.365 56.400 0.034 0.000 0.839 43 E CB 0.076 29.793 29.700 0.027 0.000 0.787 43 E HN 0.461 nan 8.360 nan 0.000 0.473 44 I N 1.495 122.118 120.570 0.088 0.000 2.546 44 I HA -0.185 3.985 4.170 -0.000 0.000 0.255 44 I C 2.189 178.472 176.117 0.277 0.000 1.163 44 I CA 1.483 62.887 61.300 0.174 0.000 1.457 44 I CB 0.093 38.220 38.000 0.211 0.000 1.092 44 I HN 0.179 nan 8.210 nan 0.000 0.434 45 T N -3.288 111.346 114.554 0.134 0.000 3.111 45 T HA 0.355 4.705 4.350 -0.000 0.000 0.236 45 T C 1.445 176.178 174.700 0.054 0.000 0.984 45 T CA 0.657 62.796 62.100 0.065 0.000 1.195 45 T CB 0.535 69.318 68.868 -0.141 0.000 0.929 45 T HN 0.358 nan 8.240 nan 0.000 0.431 46 G N 1.421 110.234 108.800 0.022 0.000 2.198 46 G HA2 0.008 3.968 3.960 -0.000 0.000 0.156 46 G HA3 0.008 3.968 3.960 -0.000 0.000 0.156 46 G C -0.222 174.677 174.900 -0.001 0.000 1.012 46 G CA 0.050 45.161 45.100 0.018 0.000 0.692 46 G HN 1.027 nan 8.290 nan 0.000 0.492 47 Q N -0.378 119.412 119.800 -0.017 0.000 2.482 47 Q HA 0.747 5.087 4.340 -0.000 0.000 0.286 47 Q C 0.008 175.992 176.000 -0.028 0.000 1.007 47 Q CA -1.281 54.509 55.803 -0.022 0.000 0.801 47 Q CB 1.001 29.722 28.738 -0.027 0.000 1.455 47 Q HN 0.173 nan 8.270 nan 0.000 0.398 48 M N 1.875 121.461 119.600 -0.023 0.000 2.235 48 M HA 0.093 4.573 4.480 -0.000 0.000 0.336 48 M C -2.025 174.256 176.300 -0.031 0.000 1.146 48 M CA -0.418 54.868 55.300 -0.023 0.000 1.018 48 M CB -0.272 32.317 32.600 -0.018 0.000 1.694 48 M HN 0.528 nan 8.290 nan 0.000 0.451 49 P HA 0.488 nan 4.420 nan 0.000 0.284 49 P C -1.274 176.011 177.300 -0.026 0.000 1.287 49 P CA -0.655 62.425 63.100 -0.034 0.000 0.824 49 P CB 0.991 32.672 31.700 -0.033 0.000 1.180 50 V N 1.366 121.266 119.914 -0.023 0.000 2.656 50 V HA 0.337 4.457 4.120 -0.000 0.000 0.307 50 V C 0.281 176.370 176.094 -0.009 0.000 1.051 50 V CA -0.888 61.402 62.300 -0.017 0.000 0.893 50 V CB 1.799 33.610 31.823 -0.020 0.000 0.999 50 V HN 0.464 nan 8.190 nan 0.000 0.426 51 R N 2.168 122.662 120.500 -0.009 0.000 2.811 51 R HA 0.243 4.583 4.340 -0.000 0.000 0.265 51 R C -0.145 176.156 176.300 0.001 0.000 1.026 51 R CA 0.138 56.234 56.100 -0.005 0.000 1.142 51 R CB 0.089 30.385 30.300 -0.008 0.000 1.027 51 R HN 0.672 nan 8.270 nan 0.000 0.465 52 T N 3.128 117.686 114.554 0.007 0.000 3.009 52 T HA 0.234 4.584 4.350 -0.000 0.000 0.346 52 T C -0.064 174.638 174.700 0.003 0.000 1.092 52 T CA -0.657 61.451 62.100 0.013 0.000 1.080 52 T CB 0.886 69.787 68.868 0.055 0.000 1.037 52 T HN 0.232 nan 8.240 nan 0.000 0.487 53 K N 1.625 122.023 120.400 -0.005 0.000 2.180 53 K HA 0.713 5.033 4.320 -0.000 0.000 0.251 53 K C 0.179 176.776 176.600 -0.006 0.000 1.014 53 K CA -0.564 55.719 56.287 -0.006 0.000 0.913 53 K CB 0.624 33.119 32.500 -0.008 0.000 1.008 53 K HN 0.572 nan 8.250 nan 0.000 0.490 54 A N 1.403 124.220 122.820 -0.005 0.000 2.423 54 A HA 0.515 4.835 4.320 -0.000 0.000 0.304 54 A C -1.080 176.502 177.584 -0.002 0.000 1.104 54 A CA -0.818 51.217 52.037 -0.003 0.000 0.757 54 A CB 1.135 20.135 19.000 0.001 0.000 1.313 54 A HN 0.609 nan 8.150 nan 0.000 0.423 55 K N 0.783 121.182 120.400 -0.002 0.000 2.259 55 K HA 0.729 5.049 4.320 -0.000 0.000 0.249 55 K C -0.979 175.624 176.600 0.005 0.000 0.942 55 K CA -0.675 55.612 56.287 0.000 0.000 0.816 55 K CB 1.688 34.186 32.500 -0.004 0.000 1.155 55 K HN 0.791 nan 8.250 nan 0.000 0.428 56 R N -0.189 120.315 120.500 0.008 0.000 0.959 56 R HA -0.109 4.231 4.340 -0.000 0.000 0.432 56 R C -1.087 175.226 176.300 0.020 0.000 1.366 56 R CA 0.221 56.328 56.100 0.012 0.000 1.194 56 R CB -0.956 29.350 30.300 0.011 0.000 3.435 56 R HN 0.662 nan 8.270 nan 0.000 0.516 57 T N 2.607 117.176 114.554 0.024 0.000 2.771 57 T HA 0.555 4.905 4.350 -0.000 0.000 0.291 57 T C -0.182 174.542 174.700 0.038 0.000 0.954 57 T CA -0.514 61.608 62.100 0.036 0.000 1.045 57 T CB 1.223 70.113 68.868 0.036 0.000 0.917 57 T HN 0.282 nan 8.240 nan 0.000 0.484 58 V N 2.113 122.059 119.914 0.053 0.000 3.007 58 V HA 0.521 4.641 4.120 -0.000 0.000 0.311 58 V C 1.512 177.646 176.094 0.066 0.000 1.120 58 V CA -0.810 61.520 62.300 0.049 0.000 0.980 58 V CB 2.000 33.848 31.823 0.042 0.000 1.033 58 V HN 0.916 nan 8.190 nan 0.000 0.429 59 G N 1.120 109.946 108.800 0.045 0.000 2.503 59 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.221 59 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.221 59 G C 0.659 175.598 174.900 0.064 0.000 1.131 59 G CA 1.047 46.168 45.100 0.036 0.000 0.756 59 G HN 0.951 nan 8.290 nan 0.000 0.572 60 E N 0.085 120.335 120.200 0.083 0.000 3.187 60 E HA 0.109 4.459 4.350 -0.000 0.000 0.297 60 E C 0.151 176.881 176.600 0.217 0.000 1.515 60 E CA -0.737 55.733 56.400 0.117 0.000 1.641 60 E CB -1.283 28.470 29.700 0.087 0.000 1.314 60 E HN 0.448 nan 8.360 nan 0.000 0.462 61 F N 1.239 121.202 119.950 0.022 0.000 2.974 61 F HA -0.280 4.247 4.527 -0.000 0.000 0.245 61 F C -0.208 175.609 175.800 0.027 0.000 0.996 61 F CA 0.359 58.372 58.000 0.022 0.000 0.832 61 F CB -0.298 38.715 39.000 0.022 0.000 0.729 61 F HN 0.328 nan 8.300 nan 0.000 0.780 62 D N 1.493 122.027 120.400 0.223 0.000 2.634 62 D HA 0.237 4.877 4.640 -0.000 0.000 0.318 62 D C 0.872 177.228 176.300 0.094 0.000 1.226 62 D CA -0.260 53.803 54.000 0.105 0.000 0.899 62 D CB -0.146 40.699 40.800 0.075 0.000 1.025 62 D HN 0.432 nan 8.370 nan 0.000 0.501 63 I N -1.623 119.015 120.570 0.113 0.000 3.462 63 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 63 I C 1.057 177.204 176.117 0.050 0.000 1.236 63 I CA -0.489 60.864 61.300 0.089 0.000 1.418 63 I CB 0.083 38.158 38.000 0.124 0.000 1.102 63 I HN -0.081 nan 8.210 nan 0.000 0.441 64 R N 2.903 123.421 120.500 0.029 0.000 2.421 64 R HA -0.025 4.315 4.340 -0.000 0.000 0.305 64 R C 1.139 177.443 176.300 0.007 0.000 1.039 64 R CA 0.265 56.370 56.100 0.008 0.000 1.003 64 R CB 0.674 30.964 30.300 -0.018 0.000 0.959 64 R HN 0.449 nan 8.270 nan 0.000 0.427 65 E N 3.280 123.485 120.200 0.007 0.000 1.998 65 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 65 E C 0.265 176.865 176.600 -0.001 0.000 0.994 65 E CA 1.152 57.555 56.400 0.005 0.000 0.835 65 E CB -0.259 29.443 29.700 0.004 0.000 0.786 65 E HN 0.767 nan 8.360 nan 0.000 0.467 66 G N 1.391 110.189 108.800 -0.003 0.000 2.367 66 G HA2 0.290 4.250 3.960 -0.000 0.000 0.280 66 G HA3 0.290 4.250 3.960 -0.000 0.000 0.280 66 G C -1.209 173.686 174.900 -0.008 0.000 1.175 66 G CA 0.221 45.317 45.100 -0.006 0.000 1.001 66 G HN 0.465 nan 8.290 nan 0.000 0.437 67 D N 1.541 121.936 120.400 -0.009 0.000 2.746 67 D HA 0.209 4.849 4.640 -0.000 0.000 0.211 67 D C -3.303 172.992 176.300 -0.008 0.000 1.242 67 D CA -1.698 52.295 54.000 -0.011 0.000 0.790 67 D CB 0.913 41.703 40.800 -0.015 0.000 1.744 67 D HN 0.088 nan 8.370 nan 0.000 0.520 68 P HA 0.282 nan 4.420 nan 0.000 0.263 68 P C 0.218 177.514 177.300 -0.006 0.000 1.195 68 P CA 0.019 63.116 63.100 -0.005 0.000 0.762 68 P CB 0.514 32.212 31.700 -0.003 0.000 0.799 69 I N 2.143 122.704 120.570 -0.015 0.000 4.263 69 I HA 0.378 4.548 4.170 -0.000 0.000 0.335 69 I C 0.706 176.789 176.117 -0.057 0.000 1.389 69 I CA -0.076 61.200 61.300 -0.040 0.000 1.156 69 I CB 0.746 38.730 38.000 -0.027 0.000 1.510 69 I HN 0.513 nan 8.210 nan 0.000 0.566 70 G N 1.334 110.112 108.800 -0.036 0.000 2.336 70 G HA2 0.612 4.572 3.960 -0.000 0.000 0.300 70 G HA3 0.612 4.572 3.960 -0.000 0.000 0.300 70 G C -2.092 172.804 174.900 -0.008 0.000 1.375 70 G CA 0.034 45.104 45.100 -0.050 0.000 0.885 70 G HN 0.186 nan 8.290 nan 0.000 0.599 71 A N -0.341 122.462 122.820 -0.027 0.000 2.527 71 A HA 1.024 5.344 4.320 -0.000 0.000 0.293 71 A C -0.402 177.209 177.584 0.045 0.000 1.117 71 A CA 0.081 52.119 52.037 0.003 0.000 0.723 71 A CB 2.116 21.096 19.000 -0.033 0.000 1.313 71 A HN 1.683 nan 8.150 nan 0.000 0.411 72 K N -0.771 119.649 120.400 0.034 0.000 2.533 72 K HA 0.816 5.136 4.320 -0.000 0.000 0.272 72 K C -1.913 174.664 176.600 -0.038 0.000 0.985 72 K CA -0.804 55.501 56.287 0.031 0.000 0.876 72 K CB 2.193 34.714 32.500 0.036 0.000 1.452 72 K HN 0.572 nan 8.250 nan 0.000 0.439 73 V N 1.213 121.080 119.914 -0.079 0.000 2.610 73 V HA 0.285 4.405 4.120 -0.000 0.000 0.298 73 V C -0.868 175.141 176.094 -0.141 0.000 1.067 73 V CA -0.737 61.496 62.300 -0.111 0.000 0.894 73 V CB 1.675 33.410 31.823 -0.146 0.000 1.015 73 V HN 0.961 nan 8.190 nan 0.000 0.432 74 T N 3.673 118.162 114.554 -0.108 0.000 2.733 74 T HA 0.763 5.113 4.350 -0.000 0.000 0.294 74 T C -0.524 174.114 174.700 -0.103 0.000 0.956 74 T CA -0.425 61.612 62.100 -0.106 0.000 0.987 74 T CB 0.668 69.492 68.868 -0.072 0.000 0.920 74 T HN 0.375 nan 8.240 nan 0.000 0.470 75 L N 3.764 124.912 121.223 -0.126 0.000 2.307 75 L HA 0.618 4.958 4.340 -0.000 0.000 0.284 75 L C 0.664 177.503 176.870 -0.051 0.000 1.023 75 L CA -0.901 53.881 54.840 -0.097 0.000 0.810 75 L CB 1.484 43.457 42.059 -0.143 0.000 1.231 75 L HN 0.549 nan 8.230 nan 0.000 0.423 76 R N 2.244 122.729 120.500 -0.026 0.000 2.750 76 R HA 0.447 4.786 4.340 -0.000 0.000 0.281 76 R C -0.834 175.472 176.300 0.009 0.000 0.972 76 R CA -0.782 55.315 56.100 -0.006 0.000 0.912 76 R CB 1.941 32.238 30.300 -0.005 0.000 1.187 76 R HN 0.712 nan 8.270 nan 0.000 0.464 77 D N 0.928 121.341 120.400 0.020 0.000 3.396 77 D HA -0.249 4.391 4.640 -0.000 0.000 0.196 77 D C 0.883 177.204 176.300 0.036 0.000 1.347 77 D CA 1.437 55.454 54.000 0.028 0.000 1.106 77 D CB -0.191 40.621 40.800 0.021 0.000 0.619 77 D HN 0.717 nan 8.370 nan 0.000 0.728 78 E N 0.035 120.254 120.200 0.031 0.000 2.086 78 E HA -0.217 4.133 4.350 -0.000 0.000 0.200 78 E C 2.161 178.787 176.600 0.044 0.000 1.012 78 E CA 1.637 58.057 56.400 0.033 0.000 0.812 78 E CB -0.189 29.526 29.700 0.025 0.000 0.743 78 E HN 0.352 nan 8.360 nan 0.000 0.453 79 M N 0.244 119.866 119.600 0.036 0.000 2.192 79 M HA -0.206 4.274 4.480 -0.000 0.000 0.259 79 M C 2.386 178.728 176.300 0.069 0.000 1.071 79 M CA 1.462 56.786 55.300 0.042 0.000 1.082 79 M CB -1.035 31.571 32.600 0.011 0.000 1.373 79 M HN 0.161 nan 8.290 nan 0.000 0.408 80 A N -0.030 122.825 122.820 0.059 0.000 1.897 80 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 80 A C 2.089 179.764 177.584 0.152 0.000 1.181 80 A CA 1.319 53.409 52.037 0.087 0.000 0.620 80 A CB -0.449 18.585 19.000 0.056 0.000 0.821 80 A HN 0.557 nan 8.150 nan 0.000 0.443 81 E N 0.052 120.314 120.200 0.103 0.000 2.015 81 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 81 E C 1.840 178.479 176.600 0.065 0.000 0.991 81 E CA 1.143 57.588 56.400 0.075 0.000 0.802 81 E CB -0.318 29.401 29.700 0.031 0.000 0.759 81 E HN 0.664 nan 8.360 nan 0.000 0.447 82 E N 0.041 120.278 120.200 0.062 0.000 2.284 82 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 82 E C 1.696 178.347 176.600 0.086 0.000 1.008 82 E CA 0.897 57.326 56.400 0.049 0.000 0.829 82 E CB -0.159 29.574 29.700 0.055 0.000 0.744 82 E HN 0.221 nan 8.360 nan 0.000 0.491 83 F N 0.520 120.473 119.950 0.005 0.000 2.220 83 F HA 0.056 4.583 4.527 -0.000 0.000 0.290 83 F C 1.865 177.690 175.800 0.043 0.000 1.080 83 F CA 0.572 58.583 58.000 0.019 0.000 1.318 83 F CB 0.002 39.011 39.000 0.016 0.000 1.063 83 F HN -0.148 nan 8.300 nan 0.000 0.498 84 L N 0.362 121.673 121.223 0.148 0.000 2.353 84 L HA -0.176 4.164 4.340 -0.000 0.000 0.220 84 L C 1.715 178.558 176.870 -0.046 0.000 1.133 84 L CA 0.934 55.827 54.840 0.089 0.000 0.798 84 L CB -0.668 41.508 42.059 0.195 0.000 0.922 84 L HN 0.286 nan 8.230 nan 0.000 0.445 85 Q N -0.651 119.096 119.800 -0.089 0.000 2.515 85 Q HA -0.060 4.280 4.340 -0.000 0.000 0.214 85 Q C 1.208 177.136 176.000 -0.120 0.000 0.971 85 Q CA 1.251 56.977 55.803 -0.128 0.000 0.952 85 Q CB 0.091 28.744 28.738 -0.141 0.000 0.999 85 Q HN 0.615 nan 8.270 nan 0.000 0.524 86 T N -6.284 108.167 114.554 -0.172 0.000 3.123 86 T HA 0.285 4.635 4.350 -0.000 0.000 0.259 86 T C 1.574 176.150 174.700 -0.206 0.000 0.871 86 T CA 0.242 62.236 62.100 -0.178 0.000 0.857 86 T CB -0.044 68.704 68.868 -0.201 0.000 1.267 86 T HN 0.115 nan 8.240 nan 0.000 0.556 87 A N 1.853 124.499 122.820 -0.290 0.000 1.874 87 A HA 0.404 4.724 4.320 -0.000 0.000 0.214 87 A C 2.170 179.803 177.584 0.082 0.000 1.189 87 A CA 0.804 52.775 52.037 -0.111 0.000 0.615 87 A CB -0.838 18.081 19.000 -0.135 0.000 0.830 87 A HN 0.404 nan 8.150 nan 0.000 0.443 88 L N -0.370 120.846 121.223 -0.012 0.000 1.989 88 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 88 L C -0.500 176.272 176.870 -0.164 0.000 1.071 88 L CA 1.676 56.400 54.840 -0.193 0.000 0.749 88 L CB -1.586 40.422 42.059 -0.084 0.000 0.890 88 L HN 0.223 nan 8.230 nan 0.000 0.431 89 P HA -0.163 nan 4.420 nan 0.000 0.221 89 P C 1.531 178.803 177.300 -0.046 0.000 1.145 89 P CA 1.275 64.342 63.100 -0.055 0.000 0.795 89 P CB 0.040 31.720 31.700 -0.033 0.000 0.775 90 L N -2.676 118.527 121.223 -0.032 0.000 2.591 90 L HA 0.213 4.553 4.340 -0.000 0.000 0.228 90 L C 0.981 177.868 176.870 0.028 0.000 1.133 90 L CA -0.344 54.504 54.840 0.013 0.000 0.880 90 L CB -0.380 41.708 42.059 0.049 0.000 1.033 90 L HN -0.085 nan 8.230 nan 0.000 0.450 91 A N -0.273 122.505 122.820 -0.071 0.000 2.380 91 A HA 0.574 4.893 4.320 -0.000 0.000 0.315 91 A C 0.200 177.716 177.584 -0.113 0.000 1.101 91 A CA -0.512 51.459 52.037 -0.110 0.000 0.771 91 A CB 1.507 20.216 19.000 -0.485 0.000 1.287 91 A HN 0.191 nan 8.150 nan 0.000 0.436 92 E N 0.997 121.167 120.200 -0.050 0.000 2.290 92 E HA 0.226 4.576 4.350 -0.000 0.000 0.195 92 E C -0.044 176.541 176.600 -0.024 0.000 0.938 92 E CA -0.433 55.947 56.400 -0.035 0.000 1.018 92 E CB -0.338 29.361 29.700 -0.003 0.000 1.042 92 E HN 0.623 nan 8.360 nan 0.000 0.483 93 L N 1.347 122.583 121.223 0.020 0.000 2.594 93 L HA -0.118 4.222 4.340 -0.000 0.000 0.323 93 L C 0.115 177.031 176.870 0.077 0.000 1.306 93 L CA 0.539 55.415 54.840 0.060 0.000 0.841 93 L CB -0.185 41.938 42.059 0.106 0.000 1.055 93 L HN 0.358 nan 8.230 nan 0.000 0.565 94 A N 0.285 123.187 122.820 0.136 0.000 2.522 94 A HA 0.593 4.913 4.320 -0.000 0.000 0.291 94 A C -0.316 177.393 177.584 0.207 0.000 1.039 94 A CA -0.187 51.993 52.037 0.239 0.000 0.643 94 A CB 0.613 19.656 19.000 0.073 0.000 1.310 94 A HN 1.131 nan 8.150 nan 0.000 0.436 95 T N -1.426 113.240 114.554 0.187 0.000 0.541 95 T HA 0.241 4.591 4.350 -0.000 0.000 0.774 95 T C 1.308 176.125 174.700 0.195 0.000 0.992 95 T CA 1.667 63.816 62.100 0.082 0.000 4.077 95 T CB -1.917 66.937 68.868 -0.022 0.000 2.303 95 T HN 3.083 nan 8.240 nan 0.000 0.398 96 S N 0.133 115.929 115.700 0.159 0.000 1.980 96 S HA -0.491 3.979 4.470 -0.000 0.000 0.219 96 S C 1.261 175.976 174.600 0.191 0.000 1.055 96 S CA 2.253 60.538 58.200 0.142 0.000 1.668 96 S CB -1.885 61.374 63.200 0.098 0.000 2.236 96 S HN 1.764 nan 8.310 nan 0.000 0.569 97 Q N 0.472 120.421 119.800 0.248 0.000 2.329 97 Q HA 0.389 4.729 4.340 -0.000 0.000 0.208 97 Q C -0.662 175.463 176.000 0.208 0.000 0.934 97 Q CA -0.103 55.827 55.803 0.211 0.000 0.951 97 Q CB -0.066 28.790 28.738 0.197 0.000 1.017 97 Q HN 0.667 nan 8.270 nan 0.000 0.490 98 F N -0.014 120.008 119.950 0.121 0.000 2.450 98 F HA 0.268 4.795 4.527 -0.000 0.000 0.332 98 F C 0.505 176.374 175.800 0.115 0.000 1.093 98 F CA -1.148 56.941 58.000 0.147 0.000 1.003 98 F CB 1.380 40.434 39.000 0.090 0.000 1.151 98 F HN -0.036 nan 8.300 nan 0.000 0.474 99 D N 0.758 121.302 120.400 0.240 0.000 2.352 99 D HA 0.034 4.674 4.640 -0.000 0.000 0.238 99 D C 0.276 176.676 176.300 0.168 0.000 1.286 99 D CA 0.515 54.610 54.000 0.157 0.000 0.923 99 D CB 0.671 41.539 40.800 0.113 0.000 1.146 99 D HN 0.517 nan 8.370 nan 0.000 0.471 100 D N -1.325 119.142 120.400 0.112 0.000 2.354 100 D HA 0.039 4.679 4.640 -0.000 0.000 0.209 100 D C 0.640 176.992 176.300 0.087 0.000 1.015 100 D CA 0.579 54.634 54.000 0.093 0.000 0.867 100 D CB 0.347 41.187 40.800 0.068 0.000 0.933 100 D HN 0.196 nan 8.370 nan 0.000 0.520 101 T N -0.839 113.770 114.554 0.091 0.000 3.105 101 T HA 0.378 4.728 4.350 -0.000 0.000 0.253 101 T C 1.283 176.037 174.700 0.090 0.000 1.047 101 T CA 0.181 62.326 62.100 0.075 0.000 0.944 101 T CB 0.676 69.580 68.868 0.059 0.000 1.016 101 T HN 0.226 nan 8.240 nan 0.000 0.544 102 G N 2.127 111.019 108.800 0.153 0.000 2.204 102 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 102 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 102 G C -0.307 174.759 174.900 0.277 0.000 1.062 102 G CA -0.488 44.749 45.100 0.228 0.000 0.798 102 G HN 0.567 nan 8.290 nan 0.000 0.496 103 N N -1.011 117.831 118.700 0.238 0.000 2.531 103 N HA 0.901 5.641 4.740 -0.000 0.000 0.290 103 N C -0.573 175.005 175.510 0.113 0.000 1.257 103 N CA -0.615 52.531 53.050 0.159 0.000 0.863 103 N CB 1.580 40.082 38.487 0.025 0.000 1.320 103 N HN 0.616 nan 8.380 nan 0.000 0.538 104 F N -2.043 117.748 119.950 -0.265 0.000 2.708 104 F HA 0.537 5.064 4.527 -0.000 0.000 0.309 104 F C -1.341 174.363 175.800 -0.159 0.000 1.120 104 F CA -0.912 56.832 58.000 -0.426 0.000 0.978 104 F CB 1.326 39.620 39.000 -1.177 0.000 1.283 104 F HN 0.283 nan 8.300 nan 0.000 0.439 105 S N 3.091 118.708 115.700 -0.139 0.000 2.557 105 S HA 0.863 5.333 4.470 -0.000 0.000 0.291 105 S C -1.253 173.387 174.600 0.066 0.000 1.116 105 S CA -0.531 57.563 58.200 -0.177 0.000 0.992 105 S CB 0.869 63.975 63.200 -0.157 0.000 1.028 105 S HN 0.952 nan 8.310 nan 0.000 0.484 106 F N 1.912 121.841 119.950 -0.034 0.000 2.640 106 F HA 0.990 5.517 4.527 -0.000 0.000 0.324 106 F C 0.323 176.145 175.800 0.037 0.000 1.077 106 F CA -0.226 57.801 58.000 0.046 0.000 0.965 106 F CB 0.788 39.860 39.000 0.120 0.000 1.351 106 F HN 1.040 nan 8.300 nan 0.000 0.487 129 D N 3.845 124.201 120.400 -0.073 0.000 2.253 129 D HA 0.586 5.226 4.640 -0.000 0.000 0.249 129 D C -0.706 175.477 176.300 -0.195 0.000 1.049 129 D CA -0.171 53.768 54.000 -0.102 0.000 0.929 129 D CB 2.928 43.728 40.800 0.000 0.000 1.176 129 D HN 0.226 nan 8.370 nan 0.000 0.437 130 V N 1.813 121.487 119.914 -0.401 0.000 2.509 130 V HA 0.198 4.318 4.120 -0.000 0.000 0.289 130 V C -0.294 175.425 176.094 -0.624 0.000 1.026 130 V CA -0.624 61.360 62.300 -0.527 0.000 0.872 130 V CB 1.789 33.165 31.823 -0.745 0.000 1.017 130 V HN 0.548 nan 8.190 nan 0.000 0.436 131 T N 3.390 117.704 114.554 -0.401 0.000 2.867 131 T HA 0.719 5.069 4.350 -0.000 0.000 0.282 131 T C -0.343 174.130 174.700 -0.379 0.000 1.000 131 T CA -0.677 61.186 62.100 -0.396 0.000 1.042 131 T CB 2.168 70.876 68.868 -0.267 0.000 0.973 131 T HN 0.275 nan 8.240 nan 0.000 0.465 132 V N 3.051 122.649 119.914 -0.526 0.000 2.407 132 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 132 V C 0.001 175.964 176.094 -0.219 0.000 1.018 132 V CA -0.959 61.119 62.300 -0.371 0.000 0.842 132 V CB 1.268 32.793 31.823 -0.496 0.000 0.996 132 V HN 0.934 nan 8.190 nan 0.000 0.426 133 N N 5.118 123.746 118.700 -0.120 0.000 2.426 133 N HA 0.581 5.321 4.740 -0.000 0.000 0.257 133 N C -1.111 174.355 175.510 -0.074 0.000 1.002 133 N CA -0.515 52.478 53.050 -0.094 0.000 0.942 133 N CB 0.833 39.255 38.487 -0.108 0.000 1.112 133 N HN 0.578 nan 8.380 nan 0.000 0.499 134 L N 3.258 124.455 121.223 -0.044 0.000 2.331 134 L HA 0.746 5.086 4.340 -0.000 0.000 0.275 134 L C -0.300 176.462 176.870 -0.181 0.000 1.022 134 L CA -0.784 54.016 54.840 -0.067 0.000 0.812 134 L CB 1.843 43.939 42.059 0.061 0.000 1.257 134 L HN 0.266 nan 8.230 nan 0.000 0.435 135 V N 1.903 121.665 119.914 -0.252 0.000 3.300 135 V HA 0.451 4.571 4.120 -0.000 0.000 0.289 135 V C -1.435 174.514 176.094 -0.242 0.000 1.533 135 V CA -0.777 61.349 62.300 -0.291 0.000 1.059 135 V CB 2.885 34.365 31.823 -0.573 0.000 1.161 135 V HN 0.876 nan 8.190 nan 0.000 0.462 136 R N 2.805 123.195 120.500 -0.184 0.000 2.536 136 R HA 0.563 4.903 4.340 -0.000 0.000 0.279 136 R C -2.124 174.178 176.300 0.003 0.000 1.001 136 R CA -1.440 54.570 56.100 -0.150 0.000 1.027 136 R CB 0.310 30.444 30.300 -0.276 0.000 1.096 136 R HN 0.435 nan 8.270 nan 0.000 0.502 137 P HA -0.281 nan 4.420 nan 0.000 0.232 137 P C 0.762 178.141 177.300 0.133 0.000 1.150 137 P CA 2.283 65.425 63.100 0.070 0.000 0.911 137 P CB -0.064 31.665 31.700 0.050 0.000 0.776 138 G N -3.283 105.657 108.800 0.233 0.000 3.678 138 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.287 138 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.287 138 G C 0.643 175.660 174.900 0.195 0.000 1.280 138 G CA -0.283 44.916 45.100 0.165 0.000 1.118 138 G HN 0.150 nan 8.290 nan 0.000 0.563 139 Y N 1.183 121.520 120.300 0.061 0.000 2.200 139 Y HA -0.106 4.444 4.550 -0.000 0.000 0.290 139 Y C 2.715 178.627 175.900 0.020 0.000 1.137 139 Y CA 1.369 59.495 58.100 0.043 0.000 1.163 139 Y CB -0.056 38.418 38.460 0.024 0.000 0.988 139 Y HN 0.327 nan 8.280 nan 0.000 0.518 140 R N -0.235 120.297 120.500 0.053 0.000 2.204 140 R HA -0.200 4.140 4.340 -0.000 0.000 0.253 140 R C 1.795 178.039 176.300 -0.094 0.000 1.172 140 R CA 1.793 57.873 56.100 -0.033 0.000 0.994 140 R CB -0.605 29.701 30.300 0.009 0.000 0.874 140 R HN 0.311 nan 8.270 nan 0.000 0.462 141 V N 0.334 120.200 119.914 -0.081 0.000 2.688 141 V HA -0.205 3.915 4.120 -0.000 0.000 0.256 141 V C 2.007 178.023 176.094 -0.129 0.000 1.084 141 V CA 1.890 64.139 62.300 -0.086 0.000 1.103 141 V CB -0.310 31.473 31.823 -0.066 0.000 0.688 141 V HN 0.568 nan 8.190 nan 0.000 0.480 142 A N -1.855 120.827 122.820 -0.229 0.000 2.431 142 A HA 0.213 4.533 4.320 -0.000 0.000 0.239 142 A C 1.791 179.211 177.584 -0.273 0.000 1.230 142 A CA -0.006 51.876 52.037 -0.259 0.000 0.928 142 A CB 0.167 18.963 19.000 -0.339 0.000 1.006 142 A HN 0.291 nan 8.150 nan 0.000 0.520 143 K N 0.430 120.675 120.400 -0.257 0.000 2.373 143 K HA 0.120 4.440 4.320 -0.000 0.000 0.200 143 K C 0.643 177.188 176.600 -0.092 0.000 1.054 143 K CA 0.045 56.228 56.287 -0.173 0.000 1.065 143 K CB 0.499 32.903 32.500 -0.160 0.000 0.886 143 K HN 0.769 nan 8.250 nan 0.000 0.546 144 R N 0.334 120.784 120.500 -0.083 0.000 2.541 144 R HA 0.262 4.602 4.340 -0.000 0.000 0.263 144 R C -0.030 176.242 176.300 -0.047 0.000 1.112 144 R CA -0.452 55.617 56.100 -0.052 0.000 1.170 144 R CB 0.503 30.777 30.300 -0.044 0.000 1.167 144 R HN -0.319 nan 8.270 nan 0.000 0.582 145 D N 0.256 120.635 120.400 -0.035 0.000 2.144 145 D HA -0.020 4.620 4.640 -0.000 0.000 0.207 145 D C -0.166 176.117 176.300 -0.029 0.000 0.970 145 D CA 1.321 55.303 54.000 -0.030 0.000 0.853 145 D CB 0.107 40.894 40.800 -0.023 0.000 1.007 145 D HN 0.397 nan 8.370 nan 0.000 0.469 146 K N 0.506 120.890 120.400 -0.026 0.000 2.218 146 K HA 0.529 4.849 4.320 -0.000 0.000 0.276 146 K C 0.470 177.054 176.600 -0.028 0.000 1.022 146 K CA 0.005 56.278 56.287 -0.024 0.000 0.946 146 K CB 1.403 33.891 32.500 -0.020 0.000 1.000 146 K HN 0.011 nan 8.250 nan 0.000 0.468 147 A N 1.313 124.118 122.820 -0.026 0.000 2.744 147 A HA -0.227 4.093 4.320 -0.000 0.000 0.300 147 A C 0.627 178.190 177.584 -0.035 0.000 1.512 147 A CA 1.050 53.070 52.037 -0.027 0.000 0.851 147 A CB -2.539 16.447 19.000 -0.025 0.000 0.987 147 A HN 0.871 nan 8.150 nan 0.000 0.507 148 S N -1.421 114.255 115.700 -0.041 0.000 2.572 148 S HA 0.543 5.013 4.470 -0.000 0.000 0.267 148 S C 0.144 174.713 174.600 -0.052 0.000 1.361 148 S CA 0.729 58.896 58.200 -0.055 0.000 1.009 148 S CB 1.014 64.177 63.200 -0.061 0.000 0.888 148 S HN 1.217 nan 8.310 nan 0.000 0.553 149 R N -0.289 120.172 120.500 -0.064 0.000 2.634 149 R HA 0.431 4.771 4.340 -0.000 0.000 0.263 149 R C -1.110 175.154 176.300 -0.060 0.000 1.060 149 R CA -0.181 55.888 56.100 -0.052 0.000 0.898 149 R CB 1.979 32.253 30.300 -0.044 0.000 1.253 149 R HN 0.806 nan 8.270 nan 0.000 0.461 150 S N 3.330 119.007 115.700 -0.039 0.000 2.549 150 S HA 0.301 4.771 4.470 -0.000 0.000 0.279 150 S C 0.290 174.887 174.600 -0.005 0.000 1.321 150 S CA -0.569 57.614 58.200 -0.027 0.000 1.054 150 S CB 0.288 63.483 63.200 -0.009 0.000 0.899 150 S HN 0.375 nan 8.310 nan 0.000 0.497 151 I N 6.546 127.128 120.570 0.021 0.000 2.517 151 I HA 0.203 4.373 4.170 -0.000 0.000 0.285 151 I C -1.895 174.275 176.117 0.088 0.000 1.106 151 I CA -2.339 59.008 61.300 0.078 0.000 1.402 151 I CB -0.101 38.004 38.000 0.175 0.000 1.399 151 I HN 0.464 nan 8.210 nan 0.000 0.535 152 P HA 0.007 nan 4.420 nan 0.000 0.264 152 P C 1.177 178.538 177.300 0.102 0.000 1.183 152 P CA 0.172 63.317 63.100 0.076 0.000 0.763 152 P CB 0.366 32.104 31.700 0.063 0.000 0.807 153 T N 0.991 115.589 114.554 0.073 0.000 2.760 153 T HA -0.273 4.077 4.350 -0.000 0.000 0.269 153 T C 1.265 176.011 174.700 0.076 0.000 1.047 153 T CA 1.508 63.649 62.100 0.068 0.000 1.139 153 T CB -0.540 68.358 68.868 0.050 0.000 0.855 153 T HN 0.263 nan 8.240 nan 0.000 0.471 154 K N 0.473 120.925 120.400 0.086 0.000 2.097 154 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 154 K C 2.121 178.795 176.600 0.123 0.000 1.050 154 K CA 1.272 57.613 56.287 0.090 0.000 0.938 154 K CB -0.582 31.971 32.500 0.088 0.000 0.718 154 K HN 0.553 nan 8.250 nan 0.000 0.442 155 H N 0.441 119.538 119.070 0.044 0.000 2.539 155 H HA 0.190 4.746 4.556 -0.000 0.000 0.267 155 H C -0.215 175.145 175.328 0.054 0.000 0.982 155 H CA -0.088 55.989 56.048 0.049 0.000 1.146 155 H CB 0.298 30.090 29.762 0.051 0.000 1.382 155 H HN -0.122 nan 8.280 nan 0.000 0.577 156 R N 0.506 121.048 120.500 0.071 0.000 2.582 156 R HA 0.140 4.479 4.340 -0.000 0.000 0.271 156 R C -0.571 175.721 176.300 -0.014 0.000 1.078 156 R CA -0.866 55.259 56.100 0.041 0.000 1.127 156 R CB 0.736 31.075 30.300 0.066 0.000 1.038 156 R HN 0.158 nan 8.270 nan 0.000 0.500 157 L N 2.290 123.502 121.223 -0.019 0.000 2.326 157 L HA 0.245 4.585 4.340 -0.000 0.000 0.278 157 L C -0.474 176.409 176.870 0.022 0.000 1.092 157 L CA -0.058 54.769 54.840 -0.022 0.000 0.810 157 L CB 0.740 42.776 42.059 -0.039 0.000 1.153 157 L HN 0.464 nan 8.230 nan 0.000 0.439 158 N N 5.006 123.721 118.700 0.025 0.000 2.489 158 N HA 0.474 5.214 4.740 -0.000 0.000 0.284 158 N C -2.032 173.512 175.510 0.056 0.000 1.158 158 N CA -1.353 51.720 53.050 0.039 0.000 0.965 158 N CB 0.715 39.216 38.487 0.023 0.000 1.195 158 N HN 0.355 nan 8.380 nan 0.000 0.506 159 P HA -0.194 nan 4.420 nan 0.000 0.215 159 P C 0.624 177.890 177.300 -0.056 0.000 1.157 159 P CA 1.655 64.794 63.100 0.065 0.000 0.874 159 P CB 0.149 31.885 31.700 0.059 0.000 0.790 160 A N 0.160 122.947 122.820 -0.054 0.000 1.858 160 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 160 A C 2.017 179.571 177.584 -0.051 0.000 1.190 160 A CA 2.117 54.106 52.037 -0.080 0.000 0.617 160 A CB -1.568 17.403 19.000 -0.047 0.000 0.827 160 A HN 0.133 nan 8.150 nan 0.000 0.443 161 D N 0.094 120.491 120.400 -0.006 0.000 2.265 161 D HA -0.073 4.566 4.640 -0.000 0.000 0.208 161 D C 2.039 178.375 176.300 0.059 0.000 0.977 161 D CA 1.302 55.316 54.000 0.022 0.000 0.871 161 D CB -0.174 40.637 40.800 0.018 0.000 0.925 161 D HN 0.492 nan 8.370 nan 0.000 0.485 162 A N 0.783 123.640 122.820 0.062 0.000 1.855 162 A HA -0.057 4.263 4.320 -0.000 0.000 0.213 162 A C 2.568 180.215 177.584 0.105 0.000 1.195 162 A CA 0.638 52.770 52.037 0.158 0.000 0.610 162 A CB -0.733 18.426 19.000 0.265 0.000 0.837 162 A HN 0.093 nan 8.150 nan 0.000 0.444 163 V N 0.509 120.329 119.914 -0.157 0.000 2.278 163 V HA -0.349 3.771 4.120 -0.000 0.000 0.251 163 V C 3.029 179.055 176.094 -0.113 0.000 1.062 163 V CA 2.234 64.344 62.300 -0.316 0.000 1.038 163 V CB -1.552 29.988 31.823 -0.471 0.000 0.646 163 V HN 0.631 nan 8.190 nan 0.000 0.447 164 A N 0.018 122.810 122.820 -0.047 0.000 1.842 164 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 164 A C 2.105 179.722 177.584 0.055 0.000 1.206 164 A CA 2.325 54.363 52.037 0.002 0.000 0.630 164 A CB -0.975 18.044 19.000 0.031 0.000 0.839 164 A HN 0.526 nan 8.150 nan 0.000 0.447 165 F N 0.878 120.826 119.950 -0.003 0.000 2.045 165 F HA -0.284 4.243 4.527 -0.000 0.000 0.297 165 F C 2.030 177.853 175.800 0.038 0.000 1.114 165 F CA 2.201 60.216 58.000 0.026 0.000 1.207 165 F CB -0.447 38.579 39.000 0.043 0.000 0.964 165 F HN 0.246 nan 8.300 nan 0.000 0.486 166 I N 0.086 120.605 120.570 -0.084 0.000 2.133 166 I HA -0.284 3.886 4.170 -0.000 0.000 0.238 166 I C 2.510 178.529 176.117 -0.163 0.000 1.074 166 I CA 1.876 63.069 61.300 -0.178 0.000 1.342 166 I CB -0.928 37.084 38.000 0.020 0.000 1.053 166 I HN 0.253 nan 8.210 nan 0.000 0.404 167 E N 0.780 120.914 120.200 -0.110 0.000 2.147 167 E HA -0.292 4.058 4.350 -0.000 0.000 0.199 167 E C 1.720 178.264 176.600 -0.094 0.000 1.005 167 E CA 1.434 57.775 56.400 -0.099 0.000 0.810 167 E CB -0.042 29.597 29.700 -0.101 0.000 0.736 167 E HN 0.276 nan 8.360 nan 0.000 0.460 168 S N -0.187 115.445 115.700 -0.113 0.000 2.967 168 S HA 0.028 4.498 4.470 -0.000 0.000 0.254 168 S C -0.719 173.811 174.600 -0.117 0.000 1.089 168 S CA 0.268 58.407 58.200 -0.101 0.000 1.183 168 S CB -0.216 62.938 63.200 -0.077 0.000 0.848 168 S HN 0.173 nan 8.310 nan 0.000 0.477 169 T N 2.156 116.667 114.554 -0.073 0.000 3.588 169 T HA 0.220 4.570 4.350 -0.000 0.000 0.253 169 T C -1.558 173.324 174.700 0.302 0.000 0.887 169 T CA -0.495 61.657 62.100 0.087 0.000 1.582 169 T CB -0.184 68.600 68.868 -0.141 0.000 0.810 169 T HN 0.279 nan 8.240 nan 0.000 0.598 170 Y N 1.005 121.246 120.300 -0.099 0.000 3.290 170 Y HA -0.141 4.409 4.550 -0.000 0.000 0.203 170 Y C 0.418 176.270 175.900 -0.080 0.000 1.548 170 Y CA 0.795 58.848 58.100 -0.077 0.000 1.405 170 Y CB -2.148 36.273 38.460 -0.065 0.000 1.500 170 Y HN 0.992 nan 8.280 nan 0.000 0.521 171 D N -3.603 116.797 120.400 -0.000 0.000 3.031 171 D HA 0.568 5.208 4.640 -0.000 0.000 0.335 171 D C -1.596 174.670 176.300 -0.057 0.000 1.406 171 D CA -0.531 53.451 54.000 -0.031 0.000 0.752 171 D CB 0.577 41.357 40.800 -0.033 0.000 1.335 171 D HN 0.047 nan 8.370 nan 0.000 0.461 172 V N 0.375 120.252 119.914 -0.062 0.000 3.007 172 V HA 0.482 4.602 4.120 -0.000 0.000 0.311 172 V C 0.811 176.859 176.094 -0.077 0.000 1.120 172 V CA -0.354 61.906 62.300 -0.068 0.000 0.980 172 V CB 1.426 33.214 31.823 -0.058 0.000 1.033 172 V HN 0.857 nan 8.190 nan 0.000 0.429 173 E N 2.334 122.481 120.200 -0.090 0.000 4.456 173 E HA 0.042 4.392 4.350 -0.000 0.000 0.581 173 E C 0.446 177.003 176.600 -0.072 0.000 0.549 173 E CA -0.245 56.090 56.400 -0.109 0.000 3.939 173 E CB -0.305 29.311 29.700 -0.139 0.000 2.250 173 E HN 0.267 nan 8.360 nan 0.000 0.300 174 V N 0.000 119.871 119.914 -0.072 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 174 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556