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 3g6e_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 0.000 175.873 175.800 0.122 0.000 0.967 10 F CA 0.000 58.069 58.000 0.114 0.000 1.383 10 F CB 0.000 39.076 39.000 0.127 0.000 1.145 11 H N 1.198 119.843 119.070 -0.708 0.000 2.497 11 H HA 0.253 4.809 4.556 -0.000 0.000 0.282 11 H C 1.553 176.732 175.328 -0.248 0.000 1.003 11 H CA 1.356 57.126 56.048 -0.464 0.000 1.307 11 H CB -0.407 28.951 29.762 -0.674 0.000 1.437 11 H HN 0.648 nan 8.280 nan 0.000 0.544 12 E N 0.421 120.177 120.200 -0.741 0.000 2.106 12 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 12 E C 1.135 177.612 176.600 -0.204 0.000 0.984 12 E CA 0.686 56.809 56.400 -0.462 0.000 0.806 12 E CB 0.230 29.655 29.700 -0.458 0.000 0.750 12 E HN 0.227 nan 8.360 nan 0.000 0.458 13 M N -0.084 119.435 119.600 -0.134 0.000 2.494 13 M HA 0.120 4.600 4.480 -0.000 0.000 0.232 13 M C 1.098 177.403 176.300 0.009 0.000 1.137 13 M CA 0.456 55.736 55.300 -0.032 0.000 1.012 13 M CB 0.327 32.935 32.600 0.014 0.000 1.567 13 M HN -0.006 nan 8.290 nan 0.000 0.486 14 R N 0.692 121.166 120.500 -0.042 0.000 2.419 14 R HA 0.147 4.487 4.340 -0.000 0.000 0.235 14 R C 0.060 176.291 176.300 -0.114 0.000 0.899 14 R CA 0.128 56.193 56.100 -0.060 0.000 1.048 14 R CB 0.704 31.002 30.300 -0.003 0.000 1.182 14 R HN 0.550 nan 8.270 nan 0.000 0.544 15 E N 2.694 122.826 120.200 -0.112 0.000 2.290 15 E HA 0.245 4.595 4.350 -0.000 0.000 0.277 15 E C -2.419 174.027 176.600 -0.257 0.000 1.035 15 E CA -2.110 54.209 56.400 -0.136 0.000 0.873 15 E CB 0.456 30.119 29.700 -0.061 0.000 1.029 15 E HN -0.170 nan 8.360 nan 0.000 0.419 16 P HA -0.036 nan 4.420 nan 0.000 0.269 16 P C -0.855 175.941 177.300 -0.840 0.000 1.217 16 P CA 0.126 62.791 63.100 -0.724 0.000 0.783 16 P CB 0.433 31.524 31.700 -1.014 0.000 0.898 17 R N 0.720 120.919 120.500 -0.503 0.000 2.739 17 R HA 0.641 4.981 4.340 -0.000 0.000 0.271 17 R C -1.071 175.190 176.300 -0.066 0.000 1.010 17 R CA -1.037 54.947 56.100 -0.193 0.000 0.897 17 R CB 0.910 31.169 30.300 -0.068 0.000 1.236 17 R HN 0.183 nan 8.270 nan 0.000 0.466 18 I N 2.151 122.777 120.570 0.093 0.000 2.337 18 I HA 0.059 4.229 4.170 -0.000 0.000 0.291 18 I C 1.236 177.385 176.117 0.054 0.000 1.046 18 I CA -0.128 61.240 61.300 0.113 0.000 1.324 18 I CB 1.218 39.329 38.000 0.184 0.000 1.409 18 I HN 0.755 nan 8.210 nan 0.000 0.494 19 E N 6.554 126.763 120.200 0.015 0.000 2.030 19 E HA -0.007 4.343 4.350 -0.000 0.000 0.189 19 E C 0.158 176.776 176.600 0.029 0.000 0.974 19 E CA 1.060 57.471 56.400 0.018 0.000 0.807 19 E CB 0.474 30.162 29.700 -0.021 0.000 0.771 19 E HN 0.683 nan 8.360 nan 0.000 0.451 20 K N -1.234 119.173 120.400 0.011 0.000 2.562 20 K HA 0.420 4.740 4.320 -0.000 0.000 0.267 20 K C -1.272 175.310 176.600 -0.031 0.000 0.938 20 K CA -0.666 55.618 56.287 -0.005 0.000 0.840 20 K CB 2.010 34.507 32.500 -0.007 0.000 1.390 20 K HN -0.221 nan 8.250 nan 0.000 0.428 21 V N 2.363 122.247 119.914 -0.049 0.000 2.326 21 V HA 0.221 4.341 4.120 -0.000 0.000 0.281 21 V C -0.567 175.444 176.094 -0.138 0.000 1.015 21 V CA -0.826 61.426 62.300 -0.080 0.000 0.823 21 V CB 1.371 33.180 31.823 -0.023 0.000 1.009 21 V HN 0.591 nan 8.190 nan 0.000 0.436 22 V N 6.050 125.883 119.914 -0.135 0.000 2.334 22 V HA 0.270 4.390 4.120 -0.000 0.000 0.267 22 V C 0.141 176.154 176.094 -0.135 0.000 1.040 22 V CA -0.489 61.735 62.300 -0.127 0.000 0.866 22 V CB 1.258 33.021 31.823 -0.101 0.000 1.019 22 V HN 0.606 nan 8.190 nan 0.000 0.468 23 V N 5.335 125.153 119.914 -0.159 0.000 2.348 23 V HA 0.376 4.496 4.120 -0.000 0.000 0.270 23 V C 0.131 176.199 176.094 -0.044 0.000 1.037 23 V CA -0.398 61.820 62.300 -0.137 0.000 0.872 23 V CB 0.527 32.201 31.823 -0.248 0.000 1.002 23 V HN 0.929 nan 8.190 nan 0.000 0.464 24 H N 6.180 125.179 119.070 -0.119 0.000 2.622 24 H HA 0.659 5.215 4.556 -0.000 0.000 0.363 24 H C -1.555 173.730 175.328 -0.071 0.000 1.151 24 H CA -1.378 54.616 56.048 -0.090 0.000 1.184 24 H CB 2.150 31.860 29.762 -0.088 0.000 1.643 24 H HN 0.566 nan 8.280 nan 0.000 0.531 25 M N 3.556 122.690 119.600 -0.777 0.000 2.022 25 M HA 0.244 4.724 4.480 -0.000 0.000 0.298 25 M C -0.116 175.767 176.300 -0.695 0.000 0.909 25 M CA -0.658 54.278 55.300 -0.608 0.000 0.914 25 M CB 1.814 34.257 32.600 -0.263 0.000 1.486 25 M HN 0.788 nan 8.290 nan 0.000 0.415 26 G N 4.020 112.433 108.800 -0.645 0.000 2.546 26 G HA2 0.477 4.437 3.960 -0.000 0.000 0.320 26 G HA3 0.477 4.437 3.960 -0.000 0.000 0.320 26 G C 0.380 175.196 174.900 -0.140 0.000 0.984 26 G CA -0.328 44.642 45.100 -0.216 0.000 1.183 26 G HN 0.772 nan 8.290 nan 0.000 0.443 27 I N 1.674 122.157 120.570 -0.146 0.000 2.883 27 I HA 0.355 4.525 4.170 -0.000 0.000 0.230 27 I C 2.121 178.056 176.117 -0.302 0.000 1.052 27 I CA 0.872 62.056 61.300 -0.192 0.000 1.434 27 I CB 0.032 37.935 38.000 -0.161 0.000 1.269 27 I HN 0.539 nan 8.210 nan 0.000 0.436 28 G N -0.694 107.905 108.800 -0.334 0.000 2.738 28 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.195 28 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.195 28 G C 0.030 174.767 174.900 -0.271 0.000 1.001 28 G CA 0.049 44.956 45.100 -0.322 0.000 0.759 28 G HN 0.668 nan 8.290 nan 0.000 0.494 36 N N 1.568 120.283 118.700 0.025 0.000 2.463 36 N HA 0.167 4.907 4.740 -0.000 0.000 0.181 36 N C 1.203 176.717 175.510 0.008 0.000 1.078 36 N CA 1.020 54.080 53.050 0.016 0.000 0.902 36 N CB 0.226 38.726 38.487 0.020 0.000 0.970 36 N HN 0.586 nan 8.380 nan 0.000 0.451 37 A N 0.885 123.706 122.820 0.002 0.000 2.251 37 A HA 0.068 4.388 4.320 -0.000 0.000 0.209 37 A C 1.840 179.414 177.584 -0.017 0.000 1.187 37 A CA -0.042 51.988 52.037 -0.011 0.000 0.823 37 A CB -0.209 18.776 19.000 -0.026 0.000 0.846 37 A HN 0.237 nan 8.150 nan 0.000 0.486 38 E N 0.144 120.337 120.200 -0.011 0.000 2.152 38 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 38 E C 0.801 177.395 176.600 -0.010 0.000 0.983 38 E CA 0.904 57.296 56.400 -0.014 0.000 0.818 38 E CB -0.022 29.672 29.700 -0.010 0.000 0.758 38 E HN 0.540 nan 8.360 nan 0.000 0.467 39 D N 0.885 121.282 120.400 -0.005 0.000 2.144 39 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 39 D C 2.119 178.420 176.300 0.002 0.000 0.978 39 D CA 0.961 54.961 54.000 -0.001 0.000 0.833 39 D CB -0.047 40.754 40.800 0.002 0.000 0.961 39 D HN 0.361 nan 8.370 nan 0.000 0.470 40 I N -1.942 118.630 120.570 0.003 0.000 2.761 40 I HA -0.043 4.127 4.170 -0.000 0.000 0.261 40 I C 2.158 178.285 176.117 0.016 0.000 1.198 40 I CA 0.482 61.788 61.300 0.011 0.000 1.482 40 I CB -0.280 37.726 38.000 0.011 0.000 1.100 40 I HN -0.122 nan 8.210 nan 0.000 0.445 41 L N 1.632 122.856 121.223 0.001 0.000 2.095 41 L HA 0.089 4.429 4.340 -0.000 0.000 0.204 41 L C 2.683 179.546 176.870 -0.013 0.000 1.080 41 L CA 1.329 56.163 54.840 -0.010 0.000 0.759 41 L CB -0.702 41.334 42.059 -0.038 0.000 0.914 41 L HN 0.385 nan 8.230 nan 0.000 0.439 42 G N -0.837 107.956 108.800 -0.012 0.000 2.598 42 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.215 42 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.215 42 G C 1.371 176.275 174.900 0.007 0.000 1.131 42 G CA 0.234 45.328 45.100 -0.011 0.000 0.785 42 G HN 0.385 nan 8.290 nan 0.000 0.539 43 E N -0.623 119.589 120.200 0.020 0.000 2.140 43 E HA 0.180 4.530 4.350 -0.000 0.000 0.191 43 E C 2.104 178.739 176.600 0.058 0.000 0.973 43 E CA -0.013 56.406 56.400 0.032 0.000 0.829 43 E CB 0.135 29.851 29.700 0.027 0.000 0.781 43 E HN 0.434 nan 8.360 nan 0.000 0.466 44 I N 1.001 121.623 120.570 0.087 0.000 2.703 44 I HA -0.148 4.022 4.170 -0.000 0.000 0.259 44 I C 2.323 178.594 176.117 0.257 0.000 1.151 44 I CA 1.099 62.502 61.300 0.173 0.000 1.470 44 I CB 0.122 38.253 38.000 0.219 0.000 1.112 44 I HN 0.177 nan 8.210 nan 0.000 0.437 45 T N -2.557 112.057 114.554 0.101 0.000 2.818 45 T HA 0.253 4.603 4.350 -0.000 0.000 0.246 45 T C 1.555 176.260 174.700 0.008 0.000 1.036 45 T CA 0.937 63.014 62.100 -0.038 0.000 1.160 45 T CB 0.129 68.855 68.868 -0.237 0.000 0.869 45 T HN 0.392 nan 8.240 nan 0.000 0.419 46 G N 1.005 109.801 108.800 -0.006 0.000 2.624 46 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.190 46 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.190 46 G C 0.107 174.999 174.900 -0.013 0.000 1.008 46 G CA 0.146 45.248 45.100 0.004 0.000 0.731 46 G HN 0.966 nan 8.290 nan 0.000 0.478 47 Q N -0.256 119.523 119.800 -0.035 0.000 2.852 47 Q HA 0.851 5.191 4.340 -0.000 0.000 0.262 47 Q C -0.007 175.972 176.000 -0.036 0.000 1.051 47 Q CA -1.159 54.624 55.803 -0.034 0.000 0.894 47 Q CB 1.021 29.734 28.738 -0.041 0.000 1.381 47 Q HN 0.194 nan 8.270 nan 0.000 0.501 48 M N 2.284 121.865 119.600 -0.032 0.000 2.216 48 M HA 0.399 4.879 4.480 -0.000 0.000 0.356 48 M C -2.127 174.151 176.300 -0.036 0.000 1.205 48 M CA -1.694 53.589 55.300 -0.029 0.000 1.122 48 M CB 1.188 33.775 32.600 -0.021 0.000 1.571 48 M HN 0.567 nan 8.290 nan 0.000 0.464 49 P HA 0.505 nan 4.420 nan 0.000 0.283 49 P C -1.541 175.745 177.300 -0.024 0.000 1.271 49 P CA -0.539 62.540 63.100 -0.035 0.000 0.841 49 P CB 1.252 32.931 31.700 -0.036 0.000 1.122 50 V N -1.121 118.781 119.914 -0.020 0.000 2.735 50 V HA 0.571 4.691 4.120 -0.000 0.000 0.310 50 V C 0.331 176.422 176.094 -0.005 0.000 1.061 50 V CA -1.205 61.087 62.300 -0.013 0.000 0.913 50 V CB 1.833 33.648 31.823 -0.014 0.000 1.005 50 V HN 0.390 nan 8.190 nan 0.000 0.428 51 R N 1.633 122.131 120.500 -0.003 0.000 2.679 51 R HA 0.546 4.886 4.340 -0.000 0.000 0.269 51 R C -0.175 176.129 176.300 0.007 0.000 1.076 51 R CA -0.080 56.021 56.100 0.002 0.000 1.160 51 R CB 0.550 30.850 30.300 0.000 0.000 1.054 51 R HN 0.938 nan 8.270 nan 0.000 0.507 52 T N 1.415 115.977 114.554 0.014 0.000 2.841 52 T HA 0.416 4.766 4.350 -0.000 0.000 0.285 52 T C 0.034 174.738 174.700 0.007 0.000 0.991 52 T CA -0.966 61.143 62.100 0.015 0.000 0.966 52 T CB 2.112 71.007 68.868 0.045 0.000 0.962 52 T HN 0.224 nan 8.240 nan 0.000 0.438 53 K N 1.248 121.646 120.400 -0.003 0.000 2.240 53 K HA 0.886 5.206 4.320 -0.000 0.000 0.237 53 K C -0.354 176.239 176.600 -0.011 0.000 1.027 53 K CA -1.026 55.256 56.287 -0.008 0.000 0.937 53 K CB 1.125 33.618 32.500 -0.012 0.000 1.171 53 K HN 0.722 nan 8.250 nan 0.000 0.479 54 A N 0.809 123.620 122.820 -0.015 0.000 2.572 54 A HA 0.489 4.809 4.320 -0.000 0.000 0.295 54 A C -1.366 176.207 177.584 -0.019 0.000 1.072 54 A CA -0.832 51.195 52.037 -0.017 0.000 0.691 54 A CB 1.289 20.280 19.000 -0.015 0.000 1.291 54 A HN 0.582 nan 8.150 nan 0.000 0.404 55 K N 0.653 121.042 120.400 -0.018 0.000 2.185 55 K HA 0.769 5.089 4.320 -0.000 0.000 0.240 55 K C -0.843 175.747 176.600 -0.017 0.000 0.983 55 K CA -0.749 55.528 56.287 -0.018 0.000 0.873 55 K CB 1.234 33.724 32.500 -0.017 0.000 1.118 55 K HN 0.764 nan 8.250 nan 0.000 0.441 56 R N -0.010 120.480 120.500 -0.016 0.000 1.134 56 R HA -0.116 4.224 4.340 -0.000 0.000 0.422 56 R C -1.072 175.218 176.300 -0.017 0.000 1.353 56 R CA 0.226 56.317 56.100 -0.015 0.000 1.224 56 R CB -1.181 29.112 30.300 -0.011 0.000 3.509 56 R HN 0.679 nan 8.270 nan 0.000 0.499 57 T N 3.571 118.114 114.554 -0.018 0.000 2.799 57 T HA 0.354 4.704 4.350 -0.000 0.000 0.296 57 T C 0.414 175.106 174.700 -0.013 0.000 0.947 57 T CA -0.495 61.592 62.100 -0.022 0.000 1.141 57 T CB 0.629 69.483 68.868 -0.023 0.000 0.891 57 T HN 0.293 nan 8.240 nan 0.000 0.533 58 V N 2.566 122.473 119.914 -0.012 0.000 2.630 58 V HA 0.577 4.697 4.120 -0.000 0.000 0.305 58 V C 1.456 177.559 176.094 0.015 0.000 1.046 58 V CA -0.918 61.384 62.300 0.003 0.000 0.934 58 V CB 1.663 33.490 31.823 0.008 0.000 1.003 58 V HN 0.948 nan 8.190 nan 0.000 0.451 59 G N 1.484 110.302 108.800 0.029 0.000 2.776 59 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.209 59 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.209 59 G C 0.589 175.538 174.900 0.082 0.000 1.145 59 G CA 0.324 45.453 45.100 0.048 0.000 0.791 59 G HN 0.932 nan 8.290 nan 0.000 0.530 60 E N -0.586 119.664 120.200 0.083 0.000 2.368 60 E HA 0.286 4.636 4.350 -0.000 0.000 0.283 60 E C -0.078 176.648 176.600 0.211 0.000 1.476 60 E CA -1.284 55.188 56.400 0.120 0.000 1.786 60 E CB -0.684 29.066 29.700 0.084 0.000 1.518 60 E HN 0.150 nan 8.360 nan 0.000 0.456 61 F N 1.626 121.590 119.950 0.023 0.000 2.983 61 F HA -0.236 4.291 4.527 -0.000 0.000 0.288 61 F C -0.796 175.021 175.800 0.029 0.000 0.980 61 F CA 0.549 58.565 58.000 0.026 0.000 0.965 61 F CB -0.417 38.602 39.000 0.032 0.000 0.967 61 F HN 0.319 nan 8.300 nan 0.000 0.800 62 D N 2.124 122.471 120.400 -0.088 0.000 2.656 62 D HA 0.272 4.912 4.640 -0.000 0.000 0.303 62 D C 0.811 177.034 176.300 -0.128 0.000 1.199 62 D CA -0.071 53.863 54.000 -0.111 0.000 0.797 62 D CB -0.197 40.587 40.800 -0.025 0.000 1.170 62 D HN 0.461 nan 8.370 nan 0.000 0.509 63 I N -1.970 118.470 120.570 -0.216 0.000 3.793 63 I HA 0.356 4.526 4.170 -0.000 0.000 0.315 63 I C 0.818 176.859 176.117 -0.127 0.000 1.275 63 I CA -0.274 60.932 61.300 -0.156 0.000 1.214 63 I CB 0.234 38.131 38.000 -0.172 0.000 1.018 63 I HN -0.164 nan 8.210 nan 0.000 0.439 64 R N 1.909 122.329 120.500 -0.134 0.000 2.393 64 R HA 0.229 4.569 4.340 -0.000 0.000 0.310 64 R C 0.805 177.067 176.300 -0.064 0.000 0.968 64 R CA -0.276 55.768 56.100 -0.093 0.000 0.867 64 R CB 1.549 31.790 30.300 -0.100 0.000 1.124 64 R HN 0.241 nan 8.270 nan 0.000 0.450 65 E N 2.437 122.609 120.200 -0.047 0.000 2.014 65 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 65 E C 0.357 176.940 176.600 -0.029 0.000 0.980 65 E CA 0.620 56.999 56.400 -0.035 0.000 0.807 65 E CB -0.052 29.630 29.700 -0.029 0.000 0.770 65 E HN 0.761 nan 8.360 nan 0.000 0.451 66 G N 2.306 111.091 108.800 -0.026 0.000 2.865 66 G HA2 0.157 4.117 3.960 -0.000 0.000 0.292 66 G HA3 0.157 4.117 3.960 -0.000 0.000 0.292 66 G C -1.170 173.718 174.900 -0.019 0.000 0.800 66 G CA -0.154 44.934 45.100 -0.020 0.000 1.838 66 G HN 0.289 nan 8.290 nan 0.000 0.535 67 D N 1.255 121.645 120.400 -0.018 0.000 2.859 67 D HA 0.330 4.970 4.640 -0.000 0.000 0.223 67 D C -3.238 173.059 176.300 -0.004 0.000 1.218 67 D CA -2.271 51.722 54.000 -0.012 0.000 0.850 67 D CB 1.592 42.380 40.800 -0.020 0.000 1.656 67 D HN -0.068 nan 8.370 nan 0.000 0.484 68 P HA 0.250 nan 4.420 nan 0.000 0.264 68 P C 0.301 177.607 177.300 0.008 0.000 1.229 68 P CA 0.057 63.161 63.100 0.007 0.000 0.780 68 P CB 0.603 32.310 31.700 0.012 0.000 0.808 69 I N 1.565 122.135 120.570 -0.000 0.000 3.616 69 I HA 0.242 4.412 4.170 -0.000 0.000 0.296 69 I C 1.242 177.344 176.117 -0.025 0.000 1.226 69 I CA 0.526 61.816 61.300 -0.017 0.000 1.394 69 I CB 0.465 38.457 38.000 -0.014 0.000 1.171 69 I HN 0.441 nan 8.210 nan 0.000 0.442 70 G N 0.278 109.078 108.800 0.001 0.000 2.815 70 G HA2 0.782 4.742 3.960 -0.000 0.000 0.305 70 G HA3 0.782 4.742 3.960 -0.000 0.000 0.305 70 G C -1.929 172.974 174.900 0.005 0.000 1.277 70 G CA 0.028 45.123 45.100 -0.009 0.000 0.795 70 G HN 0.142 nan 8.290 nan 0.000 0.528 71 A N -0.477 122.342 122.820 -0.001 0.000 2.574 71 A HA 0.841 5.161 4.320 -0.000 0.000 0.297 71 A C -0.824 176.787 177.584 0.044 0.000 1.062 71 A CA -0.355 51.688 52.037 0.009 0.000 0.686 71 A CB 1.849 20.832 19.000 -0.027 0.000 1.285 71 A HN 1.297 nan 8.150 nan 0.000 0.403 72 K N -0.159 120.264 120.400 0.038 0.000 2.482 72 K HA 0.851 5.171 4.320 -0.000 0.000 0.257 72 K C -1.630 174.952 176.600 -0.030 0.000 0.969 72 K CA -0.856 55.450 56.287 0.032 0.000 0.842 72 K CB 2.399 34.928 32.500 0.049 0.000 1.359 72 K HN 0.542 nan 8.250 nan 0.000 0.441 73 V N 1.120 120.995 119.914 -0.066 0.000 2.524 73 V HA 0.345 4.465 4.120 -0.000 0.000 0.297 73 V C -0.752 175.266 176.094 -0.126 0.000 1.035 73 V CA -0.781 61.456 62.300 -0.105 0.000 0.867 73 V CB 1.519 33.246 31.823 -0.160 0.000 1.004 73 V HN 0.967 nan 8.190 nan 0.000 0.426 74 T N 3.462 117.958 114.554 -0.097 0.000 2.738 74 T HA 0.760 5.110 4.350 -0.000 0.000 0.298 74 T C -0.529 174.115 174.700 -0.093 0.000 0.962 74 T CA -0.431 61.616 62.100 -0.089 0.000 0.972 74 T CB 0.592 69.427 68.868 -0.055 0.000 0.928 74 T HN 0.373 nan 8.240 nan 0.000 0.474 75 L N 3.552 124.705 121.223 -0.117 0.000 2.307 75 L HA 0.647 4.987 4.340 -0.000 0.000 0.282 75 L C 0.670 177.516 176.870 -0.039 0.000 1.051 75 L CA -0.853 53.928 54.840 -0.099 0.000 0.804 75 L CB 1.374 43.333 42.059 -0.167 0.000 1.197 75 L HN 0.550 nan 8.230 nan 0.000 0.431 76 R N 1.778 122.269 120.500 -0.015 0.000 2.744 76 R HA 0.383 4.723 4.340 -0.000 0.000 0.279 76 R C -0.527 175.789 176.300 0.027 0.000 0.977 76 R CA -0.626 55.481 56.100 0.012 0.000 0.906 76 R CB 1.849 32.156 30.300 0.011 0.000 1.197 76 R HN 0.749 nan 8.270 nan 0.000 0.463 77 D N 0.895 121.321 120.400 0.043 0.000 4.134 77 D HA -0.311 4.329 4.640 -0.000 0.000 0.141 77 D C 0.683 177.019 176.300 0.061 0.000 0.779 77 D CA 1.905 55.936 54.000 0.051 0.000 1.126 77 D CB -0.237 40.587 40.800 0.040 0.000 0.523 77 D HN 0.704 nan 8.370 nan 0.000 0.513 78 E N 0.029 120.260 120.200 0.052 0.000 2.152 78 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 78 E C 2.122 178.760 176.600 0.063 0.000 0.983 78 E CA 0.733 57.167 56.400 0.057 0.000 0.818 78 E CB -0.064 29.663 29.700 0.044 0.000 0.758 78 E HN 0.341 nan 8.360 nan 0.000 0.467 79 M N -0.092 119.538 119.600 0.049 0.000 2.476 79 M HA -0.024 4.456 4.480 -0.000 0.000 0.262 79 M C 2.093 178.432 176.300 0.066 0.000 1.079 79 M CA 0.667 55.993 55.300 0.044 0.000 1.104 79 M CB -0.395 32.209 32.600 0.006 0.000 1.409 79 M HN 0.079 nan 8.290 nan 0.000 0.467 80 A N 0.122 122.989 122.820 0.079 0.000 1.901 80 A HA -0.015 4.305 4.320 -0.000 0.000 0.210 80 A C 2.034 179.728 177.584 0.184 0.000 1.208 80 A CA 0.618 52.723 52.037 0.114 0.000 0.644 80 A CB -0.267 18.784 19.000 0.084 0.000 0.863 80 A HN 0.432 nan 8.150 nan 0.000 0.454 81 E N 0.149 120.436 120.200 0.145 0.000 2.107 81 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 81 E C 1.565 178.240 176.600 0.126 0.000 0.982 81 E CA 1.105 57.589 56.400 0.139 0.000 0.809 81 E CB -0.119 29.650 29.700 0.116 0.000 0.756 81 E HN 0.677 nan 8.360 nan 0.000 0.459 82 E N -0.378 119.896 120.200 0.123 0.000 2.478 82 E HA -0.106 4.244 4.350 -0.000 0.000 0.198 82 E C 1.228 177.915 176.600 0.145 0.000 1.046 82 E CA 0.218 56.679 56.400 0.102 0.000 0.870 82 E CB 0.097 29.848 29.700 0.085 0.000 0.818 82 E HN 0.182 nan 8.360 nan 0.000 0.527 83 F N 0.119 120.087 119.950 0.031 0.000 2.383 83 F HA 0.131 4.658 4.527 -0.000 0.000 0.287 83 F C 1.586 177.420 175.800 0.056 0.000 1.069 83 F CA 0.424 58.444 58.000 0.033 0.000 1.402 83 F CB 0.169 39.184 39.000 0.024 0.000 1.116 83 F HN -0.121 nan 8.300 nan 0.000 0.549 84 L N 0.181 121.484 121.223 0.134 0.000 2.362 84 L HA -0.145 4.195 4.340 -0.000 0.000 0.219 84 L C 2.071 178.948 176.870 0.013 0.000 1.134 84 L CA 0.906 55.795 54.840 0.082 0.000 0.807 84 L CB -0.585 41.592 42.059 0.196 0.000 0.927 84 L HN 0.272 nan 8.230 nan 0.000 0.447 85 Q N -0.616 119.177 119.800 -0.012 0.000 2.297 85 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 85 Q C 1.701 177.646 176.000 -0.092 0.000 0.962 85 Q CA 1.789 57.562 55.803 -0.050 0.000 0.879 85 Q CB 0.153 28.853 28.738 -0.063 0.000 0.947 85 Q HN 0.578 nan 8.270 nan 0.000 0.462 86 T N -4.260 110.212 114.554 -0.136 0.000 3.044 86 T HA 0.447 4.797 4.350 -0.000 0.000 0.260 86 T C 1.329 175.893 174.700 -0.226 0.000 1.019 86 T CA 0.252 62.254 62.100 -0.163 0.000 0.921 86 T CB 0.736 69.512 68.868 -0.154 0.000 1.053 86 T HN 0.134 nan 8.240 nan 0.000 0.533 87 A N 1.135 123.788 122.820 -0.277 0.000 2.035 87 A HA 0.530 4.850 4.320 -0.000 0.000 0.208 87 A C 2.008 179.614 177.584 0.036 0.000 1.206 87 A CA 0.029 51.928 52.037 -0.229 0.000 0.773 87 A CB -0.424 18.270 19.000 -0.510 0.000 0.878 87 A HN 0.400 nan 8.150 nan 0.000 0.469 88 L N -0.275 120.957 121.223 0.016 0.000 2.093 88 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 88 L C -0.873 175.940 176.870 -0.094 0.000 1.085 88 L CA 0.985 55.798 54.840 -0.045 0.000 0.755 88 L CB -1.034 41.033 42.059 0.013 0.000 0.904 88 L HN 0.219 nan 8.230 nan 0.000 0.435 89 P HA -0.027 nan 4.420 nan 0.000 0.249 89 P C 1.287 178.559 177.300 -0.048 0.000 1.241 89 P CA 0.872 63.939 63.100 -0.055 0.000 0.781 89 P CB 0.162 31.833 31.700 -0.047 0.000 1.088 90 L N -2.255 118.945 121.223 -0.038 0.000 2.513 90 L HA 0.310 4.650 4.340 -0.000 0.000 0.222 90 L C 0.945 177.817 176.870 0.004 0.000 1.096 90 L CA -0.108 54.731 54.840 -0.003 0.000 0.857 90 L CB 0.035 42.113 42.059 0.032 0.000 1.026 90 L HN -0.093 nan 8.230 nan 0.000 0.469 91 A N -0.118 122.663 122.820 -0.065 0.000 2.498 91 A HA 0.541 4.861 4.320 -0.000 0.000 0.298 91 A C -0.920 176.571 177.584 -0.154 0.000 1.075 91 A CA -0.542 51.443 52.037 -0.086 0.000 0.714 91 A CB 1.021 19.990 19.000 -0.052 0.000 1.299 91 A HN 0.113 nan 8.150 nan 0.000 0.407 92 E N 1.631 121.779 120.200 -0.086 0.000 2.105 92 E HA 0.360 4.710 4.350 -0.000 0.000 0.285 92 E C -0.939 175.613 176.600 -0.080 0.000 1.055 92 E CA -0.099 56.258 56.400 -0.073 0.000 0.843 92 E CB 0.760 30.443 29.700 -0.029 0.000 1.067 92 E HN 0.498 nan 8.360 nan 0.000 0.398 93 L N 2.937 124.095 121.223 -0.107 0.000 2.360 93 L HA 0.376 4.716 4.340 -0.000 0.000 0.276 93 L C 0.428 177.305 176.870 0.012 0.000 1.121 93 L CA -0.384 54.410 54.840 -0.078 0.000 0.845 93 L CB 0.637 42.621 42.059 -0.126 0.000 1.143 93 L HN 0.543 nan 8.230 nan 0.000 0.452 94 A N 2.545 125.405 122.820 0.066 0.000 2.282 94 A HA 0.612 4.932 4.320 -0.000 0.000 0.324 94 A C 0.902 178.611 177.584 0.207 0.000 1.119 94 A CA -0.385 51.712 52.037 0.100 0.000 0.880 94 A CB 0.962 20.010 19.000 0.080 0.000 1.294 94 A HN 0.744 nan 8.150 nan 0.000 0.493 95 T N 0.482 115.124 114.554 0.147 0.000 2.894 95 T HA -0.066 4.284 4.350 -0.000 0.000 0.258 95 T C 1.959 176.792 174.700 0.221 0.000 1.043 95 T CA 1.738 63.923 62.100 0.142 0.000 1.141 95 T CB -0.332 68.555 68.868 0.032 0.000 0.873 95 T HN 0.899 nan 8.240 nan 0.000 0.449 96 S N 1.513 117.309 115.700 0.160 0.000 2.555 96 S HA 0.017 4.487 4.470 -0.000 0.000 0.230 96 S C 1.616 176.317 174.600 0.168 0.000 0.978 96 S CA 0.285 58.571 58.200 0.143 0.000 0.934 96 S CB -0.435 62.819 63.200 0.090 0.000 0.766 96 S HN 0.444 nan 8.310 nan 0.000 0.533 97 Q N 0.059 119.979 119.800 0.199 0.000 2.373 97 Q HA 0.294 4.634 4.340 -0.000 0.000 0.206 97 Q C -0.982 175.024 176.000 0.011 0.000 0.942 97 Q CA 0.066 55.932 55.803 0.105 0.000 0.953 97 Q CB 0.033 28.807 28.738 0.059 0.000 1.022 97 Q HN 0.564 nan 8.270 nan 0.000 0.502 98 F N -0.039 119.976 119.950 0.107 0.000 2.470 98 F HA 0.232 4.759 4.527 -0.000 0.000 0.329 98 F C 0.661 176.518 175.800 0.095 0.000 1.072 98 F CA -1.153 56.919 58.000 0.120 0.000 0.989 98 F CB 1.115 40.154 39.000 0.065 0.000 1.193 98 F HN -0.147 nan 8.300 nan 0.000 0.481 99 D N 0.764 121.330 120.400 0.277 0.000 2.383 99 D HA 0.076 4.716 4.640 -0.000 0.000 0.248 99 D C 0.238 176.637 176.300 0.165 0.000 1.170 99 D CA 0.008 54.111 54.000 0.172 0.000 0.977 99 D CB 1.333 42.213 40.800 0.132 0.000 1.120 99 D HN 0.573 nan 8.370 nan 0.000 0.481 100 D N -0.622 119.842 120.400 0.107 0.000 2.312 100 D HA -0.053 4.587 4.640 -0.000 0.000 0.211 100 D C 1.285 177.629 176.300 0.073 0.000 0.964 100 D CA 1.033 55.082 54.000 0.081 0.000 0.877 100 D CB 0.294 41.129 40.800 0.060 0.000 0.924 100 D HN 0.305 nan 8.370 nan 0.000 0.515 101 T N -1.427 113.176 114.554 0.081 0.000 3.057 101 T HA 0.302 4.652 4.350 -0.000 0.000 0.254 101 T C 1.422 176.169 174.700 0.078 0.000 1.094 101 T CA 0.407 62.545 62.100 0.063 0.000 1.088 101 T CB 0.656 69.555 68.868 0.052 0.000 0.934 101 T HN 0.228 nan 8.240 nan 0.000 0.497 102 G N 1.997 110.886 108.800 0.149 0.000 2.288 102 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.205 102 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.205 102 G C -0.548 174.543 174.900 0.318 0.000 1.071 102 G CA -0.709 44.533 45.100 0.236 0.000 0.788 102 G HN 0.562 nan 8.290 nan 0.000 0.491 103 N N -0.783 118.096 118.700 0.298 0.000 2.312 103 N HA 0.866 5.606 4.740 -0.000 0.000 0.296 103 N C -0.486 175.151 175.510 0.211 0.000 1.193 103 N CA -0.993 52.204 53.050 0.244 0.000 0.773 103 N CB 1.712 40.246 38.487 0.079 0.000 1.435 103 N HN 0.457 nan 8.380 nan 0.000 0.484 104 F N -1.834 118.013 119.950 -0.172 0.000 2.588 104 F HA 0.773 5.300 4.527 -0.000 0.000 0.310 104 F C -0.631 175.117 175.800 -0.087 0.000 1.082 104 F CA -0.974 56.828 58.000 -0.331 0.000 0.929 104 F CB 1.896 40.373 39.000 -0.871 0.000 1.254 104 F HN 0.295 nan 8.300 nan 0.000 0.455 105 S N 2.892 118.594 115.700 0.003 0.000 2.557 105 S HA 0.825 5.295 4.470 -0.000 0.000 0.291 105 S C -1.374 173.315 174.600 0.148 0.000 1.116 105 S CA -0.580 57.591 58.200 -0.048 0.000 0.992 105 S CB 0.954 64.108 63.200 -0.077 0.000 1.028 105 S HN 0.760 nan 8.310 nan 0.000 0.484 106 F N 1.628 121.562 119.950 -0.026 0.000 2.578 106 F HA 0.921 5.448 4.527 -0.000 0.000 0.311 106 F C 0.217 176.028 175.800 0.019 0.000 1.094 106 F CA -0.189 57.822 58.000 0.018 0.000 0.923 106 F CB 0.980 40.015 39.000 0.057 0.000 1.230 106 F HN 1.019 nan 8.300 nan 0.000 0.450 129 D N 4.543 124.893 120.400 -0.084 0.000 2.232 129 D HA 0.502 5.142 4.640 -0.000 0.000 0.242 129 D C -0.559 175.630 176.300 -0.185 0.000 1.093 129 D CA -0.098 53.844 54.000 -0.096 0.000 0.845 129 D CB 2.672 43.499 40.800 0.045 0.000 1.124 129 D HN 0.246 nan 8.370 nan 0.000 0.467 130 V N 2.843 122.503 119.914 -0.423 0.000 2.326 130 V HA 0.232 4.352 4.120 -0.000 0.000 0.281 130 V C 0.204 175.934 176.094 -0.606 0.000 1.015 130 V CA -0.552 61.428 62.300 -0.534 0.000 0.823 130 V CB 1.446 32.792 31.823 -0.796 0.000 1.009 130 V HN 0.451 nan 8.190 nan 0.000 0.436 131 T N 4.287 118.628 114.554 -0.354 0.000 2.794 131 T HA 0.625 4.975 4.350 -0.000 0.000 0.280 131 T C -0.223 174.290 174.700 -0.312 0.000 0.987 131 T CA -0.459 61.445 62.100 -0.326 0.000 0.993 131 T CB 1.821 70.568 68.868 -0.202 0.000 0.939 131 T HN 0.328 nan 8.240 nan 0.000 0.449 132 V N 3.951 123.599 119.914 -0.442 0.000 2.378 132 V HA 0.403 4.523 4.120 -0.000 0.000 0.288 132 V C 0.195 176.182 176.094 -0.179 0.000 1.016 132 V CA -1.060 61.042 62.300 -0.329 0.000 0.840 132 V CB 1.431 32.965 31.823 -0.482 0.000 0.994 132 V HN 0.866 nan 8.190 nan 0.000 0.431 133 N N 5.402 124.055 118.700 -0.079 0.000 2.420 133 N HA 0.465 5.205 4.740 -0.000 0.000 0.249 133 N C -1.162 174.333 175.510 -0.026 0.000 1.033 133 N CA -0.390 52.632 53.050 -0.046 0.000 0.944 133 N CB 0.911 39.368 38.487 -0.050 0.000 1.113 133 N HN 0.597 nan 8.380 nan 0.000 0.502 134 L N 3.174 124.400 121.223 0.006 0.000 2.325 134 L HA 0.670 5.010 4.340 -0.000 0.000 0.278 134 L C -0.092 176.689 176.870 -0.149 0.000 1.023 134 L CA -0.697 54.137 54.840 -0.010 0.000 0.811 134 L CB 1.841 43.977 42.059 0.130 0.000 1.249 134 L HN 0.210 nan 8.230 nan 0.000 0.431 135 V N 2.675 122.454 119.914 -0.226 0.000 3.258 135 V HA 0.445 4.565 4.120 -0.000 0.000 0.299 135 V C -0.984 174.963 176.094 -0.246 0.000 1.376 135 V CA -0.724 61.396 62.300 -0.300 0.000 1.063 135 V CB 3.026 34.498 31.823 -0.584 0.000 1.103 135 V HN 0.731 nan 8.190 nan 0.000 0.451 136 R N 2.694 123.067 120.500 -0.212 0.000 2.459 136 R HA 0.333 4.673 4.340 -0.000 0.000 0.281 136 R C -1.888 174.408 176.300 -0.007 0.000 1.050 136 R CA -1.371 54.626 56.100 -0.172 0.000 1.055 136 R CB 0.710 30.790 30.300 -0.366 0.000 1.045 136 R HN 0.494 nan 8.270 nan 0.000 0.495 137 P HA -0.181 nan 4.420 nan 0.000 0.222 137 P C 0.519 177.894 177.300 0.125 0.000 1.139 137 P CA 1.215 64.354 63.100 0.065 0.000 0.790 137 P CB 0.188 31.909 31.700 0.035 0.000 0.757 138 G N -2.613 106.318 108.800 0.217 0.000 3.959 138 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.298 138 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.298 138 G C 0.387 175.410 174.900 0.204 0.000 1.211 138 G CA -0.180 45.017 45.100 0.162 0.000 1.001 138 G HN 0.128 nan 8.290 nan 0.000 0.561 139 Y N 0.762 121.097 120.300 0.057 0.000 2.516 139 Y HA 0.083 4.633 4.550 -0.000 0.000 0.291 139 Y C 2.500 178.412 175.900 0.020 0.000 1.131 139 Y CA 0.301 58.426 58.100 0.042 0.000 1.281 139 Y CB 0.063 38.542 38.460 0.032 0.000 1.013 139 Y HN 0.337 nan 8.280 nan 0.000 0.554 140 R N -0.538 119.985 120.500 0.038 0.000 2.120 140 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 140 R C 1.695 177.940 176.300 -0.092 0.000 1.123 140 R CA 1.563 57.636 56.100 -0.044 0.000 0.975 140 R CB -0.341 29.958 30.300 -0.002 0.000 0.866 140 R HN 0.250 nan 8.270 nan 0.000 0.446 141 V N 0.633 120.508 119.914 -0.066 0.000 2.568 141 V HA -0.202 3.918 4.120 -0.000 0.000 0.253 141 V C 2.108 178.137 176.094 -0.108 0.000 1.072 141 V CA 1.907 64.166 62.300 -0.068 0.000 1.084 141 V CB -0.462 31.335 31.823 -0.043 0.000 0.676 141 V HN 0.532 nan 8.190 nan 0.000 0.469 142 A N -1.717 120.985 122.820 -0.198 0.000 2.303 142 A HA 0.175 4.495 4.320 -0.000 0.000 0.217 142 A C 1.976 179.388 177.584 -0.287 0.000 1.205 142 A CA 0.116 52.007 52.037 -0.242 0.000 0.875 142 A CB 0.107 18.930 19.000 -0.295 0.000 0.910 142 A HN 0.310 nan 8.150 nan 0.000 0.501 143 K N 0.360 120.581 120.400 -0.297 0.000 2.391 143 K HA 0.099 4.419 4.320 -0.000 0.000 0.197 143 K C 0.761 177.288 176.600 -0.123 0.000 1.087 143 K CA 0.063 56.214 56.287 -0.226 0.000 1.012 143 K CB 0.329 32.675 32.500 -0.257 0.000 0.925 143 K HN 0.755 nan 8.250 nan 0.000 0.547 144 R N 0.801 121.240 120.500 -0.102 0.000 2.649 144 R HA 0.169 4.509 4.340 -0.000 0.000 0.270 144 R C -0.025 176.242 176.300 -0.055 0.000 1.105 144 R CA -0.221 55.840 56.100 -0.064 0.000 1.193 144 R CB 0.459 30.728 30.300 -0.052 0.000 1.120 144 R HN -0.286 nan 8.270 nan 0.000 0.561 145 D N 0.426 120.802 120.400 -0.040 0.000 2.146 145 D HA -0.013 4.626 4.640 -0.000 0.000 0.209 145 D C -0.137 176.144 176.300 -0.031 0.000 0.973 145 D CA 1.253 55.233 54.000 -0.034 0.000 0.860 145 D CB 0.058 40.842 40.800 -0.027 0.000 1.015 145 D HN 0.398 nan 8.370 nan 0.000 0.465 146 K N 0.793 121.176 120.400 -0.027 0.000 2.379 146 K HA 0.417 4.737 4.320 -0.000 0.000 0.284 146 K C 0.344 176.929 176.600 -0.026 0.000 1.044 146 K CA 0.213 56.486 56.287 -0.023 0.000 0.974 146 K CB 1.064 33.552 32.500 -0.019 0.000 0.962 146 K HN 0.093 nan 8.250 nan 0.000 0.474 147 A N 1.947 124.753 122.820 -0.024 0.000 2.748 147 A HA -0.199 4.121 4.320 -0.000 0.000 0.297 147 A C 0.469 178.035 177.584 -0.030 0.000 1.508 147 A CA 0.916 52.939 52.037 -0.024 0.000 0.799 147 A CB -2.387 16.600 19.000 -0.021 0.000 1.011 147 A HN 0.799 nan 8.150 nan 0.000 0.500 148 S N -1.287 114.392 115.700 -0.036 0.000 2.572 148 S HA 0.649 5.119 4.470 -0.000 0.000 0.279 148 S C 0.025 174.601 174.600 -0.040 0.000 1.341 148 S CA 0.151 58.323 58.200 -0.046 0.000 1.043 148 S CB 1.437 64.603 63.200 -0.056 0.000 0.887 148 S HN 0.918 nan 8.310 nan 0.000 0.516 149 R N 0.595 121.068 120.500 -0.045 0.000 2.740 149 R HA 0.560 4.900 4.340 -0.000 0.000 0.273 149 R C -0.779 175.502 176.300 -0.032 0.000 0.998 149 R CA -0.339 55.742 56.100 -0.032 0.000 0.900 149 R CB 2.193 32.477 30.300 -0.027 0.000 1.223 149 R HN 0.782 nan 8.270 nan 0.000 0.466 150 S N 2.925 118.616 115.700 -0.015 0.000 2.545 150 S HA 0.365 4.835 4.470 -0.000 0.000 0.275 150 S C 0.174 174.790 174.600 0.026 0.000 1.299 150 S CA -0.606 57.595 58.200 0.002 0.000 1.048 150 S CB 0.258 63.465 63.200 0.012 0.000 0.938 150 S HN 0.387 nan 8.310 nan 0.000 0.496 151 I N 6.129 126.737 120.570 0.064 0.000 2.668 151 I HA 0.164 4.334 4.170 -0.000 0.000 0.285 151 I C -1.830 174.346 176.117 0.099 0.000 1.168 151 I CA -2.035 59.331 61.300 0.108 0.000 1.424 151 I CB -0.425 37.706 38.000 0.218 0.000 1.377 151 I HN 0.459 nan 8.210 nan 0.000 0.560 152 P HA 0.072 nan 4.420 nan 0.000 0.269 152 P C 1.059 178.417 177.300 0.096 0.000 1.209 152 P CA -0.059 63.087 63.100 0.077 0.000 0.776 152 P CB 0.381 32.119 31.700 0.064 0.000 0.876 153 T N -0.470 114.125 114.554 0.069 0.000 2.869 153 T HA -0.201 4.149 4.350 -0.000 0.000 0.270 153 T C 1.118 175.854 174.700 0.060 0.000 1.082 153 T CA 1.351 63.487 62.100 0.059 0.000 1.123 153 T CB -0.467 68.427 68.868 0.043 0.000 0.856 153 T HN 0.300 nan 8.240 nan 0.000 0.499 154 K N 0.271 120.715 120.400 0.074 0.000 2.186 154 K HA 0.114 4.434 4.320 -0.000 0.000 0.202 154 K C 2.089 178.746 176.600 0.094 0.000 1.052 154 K CA 0.886 57.217 56.287 0.074 0.000 0.965 154 K CB -0.353 32.193 32.500 0.077 0.000 0.746 154 K HN 0.468 nan 8.250 nan 0.000 0.457 155 H N 0.330 119.416 119.070 0.026 0.000 2.548 155 H HA 0.214 4.770 4.556 -0.000 0.000 0.265 155 H C -0.195 175.147 175.328 0.023 0.000 0.969 155 H CA -0.002 56.061 56.048 0.026 0.000 1.155 155 H CB 0.438 30.220 29.762 0.034 0.000 1.394 155 H HN -0.149 nan 8.280 nan 0.000 0.570 156 R N 0.985 121.520 120.500 0.057 0.000 2.438 156 R HA 0.079 4.419 4.340 -0.000 0.000 0.287 156 R C -0.516 175.761 176.300 -0.038 0.000 1.077 156 R CA -0.704 55.408 56.100 0.021 0.000 1.034 156 R CB 0.813 31.144 30.300 0.052 0.000 0.993 156 R HN 0.171 nan 8.270 nan 0.000 0.459 157 L N 3.155 124.339 121.223 -0.064 0.000 2.456 157 L HA 0.030 4.370 4.340 -0.000 0.000 0.272 157 L C -0.210 176.648 176.870 -0.021 0.000 1.189 157 L CA 0.535 55.335 54.840 -0.066 0.000 0.846 157 L CB 0.342 42.354 42.059 -0.079 0.000 1.111 157 L HN 0.517 nan 8.230 nan 0.000 0.475 158 N N 4.854 123.539 118.700 -0.025 0.000 2.489 158 N HA 0.409 5.149 4.740 -0.000 0.000 0.284 158 N C -2.038 173.462 175.510 -0.017 0.000 1.158 158 N CA -1.088 51.953 53.050 -0.015 0.000 0.965 158 N CB 0.620 39.091 38.487 -0.027 0.000 1.195 158 N HN 0.386 nan 8.380 nan 0.000 0.506 159 P HA -0.115 nan 4.420 nan 0.000 0.217 159 P C 0.607 177.774 177.300 -0.223 0.000 1.150 159 P CA 1.162 64.222 63.100 -0.067 0.000 0.832 159 P CB 0.174 31.852 31.700 -0.037 0.000 0.787 160 A N -0.353 122.373 122.820 -0.158 0.000 1.930 160 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 160 A C 1.862 179.366 177.584 -0.133 0.000 1.175 160 A CA 2.053 53.991 52.037 -0.166 0.000 0.627 160 A CB -1.513 17.425 19.000 -0.103 0.000 0.815 160 A HN 0.104 nan 8.150 nan 0.000 0.443 161 D N -0.643 119.706 120.400 -0.085 0.000 2.312 161 D HA 0.154 4.794 4.640 -0.000 0.000 0.211 161 D C 2.005 178.290 176.300 -0.025 0.000 0.964 161 D CA 0.977 54.946 54.000 -0.050 0.000 0.877 161 D CB 0.031 40.803 40.800 -0.047 0.000 0.924 161 D HN 0.455 nan 8.370 nan 0.000 0.515 162 A N -0.230 122.564 122.820 -0.042 0.000 1.903 162 A HA -0.028 4.292 4.320 -0.000 0.000 0.213 162 A C 2.247 179.833 177.584 0.004 0.000 1.185 162 A CA 0.494 52.561 52.037 0.051 0.000 0.628 162 A CB -0.477 18.608 19.000 0.141 0.000 0.830 162 A HN 0.108 nan 8.150 nan 0.000 0.446 163 V N 0.278 120.029 119.914 -0.272 0.000 2.343 163 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 163 V C 3.017 179.028 176.094 -0.138 0.000 1.051 163 V CA 1.934 64.022 62.300 -0.354 0.000 1.036 163 V CB -1.230 30.284 31.823 -0.515 0.000 0.654 163 V HN 0.580 nan 8.190 nan 0.000 0.451 164 A N -0.715 122.058 122.820 -0.078 0.000 1.972 164 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 164 A C 2.079 179.690 177.584 0.046 0.000 1.169 164 A CA 1.837 53.859 52.037 -0.024 0.000 0.635 164 A CB -0.614 18.379 19.000 -0.012 0.000 0.810 164 A HN 0.536 nan 8.150 nan 0.000 0.446 165 F N 0.587 120.503 119.950 -0.057 0.000 2.163 165 F HA -0.018 4.509 4.527 -0.000 0.000 0.297 165 F C 1.799 177.591 175.800 -0.014 0.000 1.094 165 F CA 1.403 59.388 58.000 -0.024 0.000 1.290 165 F CB -0.194 38.809 39.000 0.006 0.000 1.017 165 F HN 0.164 nan 8.300 nan 0.000 0.483 166 I N -0.081 120.447 120.570 -0.069 0.000 2.439 166 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 166 I C 2.347 178.368 176.117 -0.160 0.000 1.139 166 I CA 1.231 62.442 61.300 -0.149 0.000 1.438 166 I CB -0.676 37.286 38.000 -0.063 0.000 1.085 166 I HN 0.171 nan 8.210 nan 0.000 0.427 167 E N 0.593 120.715 120.200 -0.129 0.000 2.204 167 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 167 E C 1.987 178.498 176.600 -0.149 0.000 0.989 167 E CA 0.927 57.255 56.400 -0.120 0.000 0.824 167 E CB 0.101 29.741 29.700 -0.101 0.000 0.756 167 E HN 0.296 nan 8.360 nan 0.000 0.477 168 S N -0.313 115.278 115.700 -0.181 0.000 2.650 168 S HA 0.020 4.490 4.470 -0.000 0.000 0.219 168 S C -0.200 174.208 174.600 -0.319 0.000 0.960 168 S CA 0.194 58.266 58.200 -0.213 0.000 0.925 168 S CB 0.157 63.262 63.200 -0.159 0.000 0.775 168 S HN 0.087 nan 8.310 nan 0.000 0.525 169 T N 1.421 115.782 114.554 -0.322 0.000 3.209 169 T HA 0.328 4.678 4.350 -0.000 0.000 0.366 169 T C -0.774 173.845 174.700 -0.135 0.000 1.293 169 T CA -0.518 61.384 62.100 -0.329 0.000 1.417 169 T CB -0.117 68.560 68.868 -0.318 0.000 1.013 169 T HN 0.324 nan 8.240 nan 0.000 0.572 170 Y N 0.815 121.059 120.300 -0.093 0.000 4.538 170 Y HA -0.323 4.227 4.550 -0.000 0.000 0.225 170 Y C 0.560 176.421 175.900 -0.066 0.000 1.074 170 Y CA 1.078 59.136 58.100 -0.069 0.000 1.942 170 Y CB -1.931 36.495 38.460 -0.056 0.000 1.618 170 Y HN 0.826 nan 8.280 nan 0.000 0.642 171 D N -3.180 117.227 120.400 0.011 0.000 2.665 171 D HA 0.664 5.304 4.640 -0.000 0.000 0.287 171 D C -1.030 175.241 176.300 -0.048 0.000 1.266 171 D CA -0.923 53.069 54.000 -0.013 0.000 0.830 171 D CB 1.335 42.123 40.800 -0.021 0.000 1.356 171 D HN -0.107 nan 8.370 nan 0.000 0.437 172 V N 0.077 119.963 119.914 -0.048 0.000 2.834 172 V HA 0.446 4.566 4.120 -0.000 0.000 0.313 172 V C 0.790 176.848 176.094 -0.060 0.000 1.060 172 V CA -0.517 61.751 62.300 -0.053 0.000 0.989 172 V CB 1.081 32.879 31.823 -0.041 0.000 1.041 172 V HN 0.845 nan 8.190 nan 0.000 0.459 173 E N 1.764 121.927 120.200 -0.062 0.000 3.268 173 E HA 0.495 4.845 4.350 -0.000 0.000 0.447 173 E C -0.058 176.519 176.600 -0.038 0.000 0.300 173 E CA -0.381 55.983 56.400 -0.061 0.000 2.603 173 E CB -0.155 29.492 29.700 -0.089 0.000 2.252 173 E HN 0.310 nan 8.360 nan 0.000 0.437 174 V N 0.000 119.891 119.914 -0.039 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 174 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556