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 3ccq_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 0.000 175.862 175.800 0.103 0.000 0.967 10 F CA 0.000 58.065 58.000 0.108 0.000 1.383 10 F CB 0.000 39.081 39.000 0.135 0.000 1.145 11 H N 1.627 119.927 119.070 -1.282 0.000 2.428 11 H HA 0.084 4.640 4.556 -0.000 0.000 0.296 11 H C 1.630 176.733 175.328 -0.374 0.000 1.062 11 H CA 1.714 57.259 56.048 -0.839 0.000 1.350 11 H CB -0.564 28.535 29.762 -1.106 0.000 1.403 11 H HN 0.735 nan 8.280 nan 0.000 0.533 12 E N 0.558 120.215 120.200 -0.905 0.000 2.107 12 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 12 E C 1.133 177.589 176.600 -0.240 0.000 0.982 12 E CA 0.461 56.544 56.400 -0.528 0.000 0.809 12 E CB 0.198 29.584 29.700 -0.523 0.000 0.756 12 E HN 0.220 nan 8.360 nan 0.000 0.459 13 M N 0.516 120.012 119.600 -0.174 0.000 2.608 13 M HA 0.120 4.600 4.480 -0.000 0.000 0.224 13 M C 0.922 177.216 176.300 -0.009 0.000 1.204 13 M CA 0.562 55.835 55.300 -0.045 0.000 0.984 13 M CB 0.098 32.708 32.600 0.016 0.000 1.691 13 M HN 0.059 nan 8.290 nan 0.000 0.469 14 R N 0.330 120.780 120.500 -0.083 0.000 2.568 14 R HA 0.133 4.473 4.340 -0.000 0.000 0.254 14 R C 0.015 176.235 176.300 -0.133 0.000 0.925 14 R CA 0.127 56.163 56.100 -0.108 0.000 1.025 14 R CB 0.810 31.073 30.300 -0.062 0.000 1.428 14 R HN 0.547 nan 8.270 nan 0.000 0.573 15 E N 3.246 123.378 120.200 -0.114 0.000 2.299 15 E HA 0.231 4.581 4.350 -0.000 0.000 0.272 15 E C -2.384 174.115 176.600 -0.168 0.000 1.043 15 E CA -2.018 54.329 56.400 -0.088 0.000 0.895 15 E CB 0.366 30.055 29.700 -0.019 0.000 1.011 15 E HN -0.156 nan 8.360 nan 0.000 0.432 16 P HA -0.095 nan 4.420 nan 0.000 0.270 16 P C -0.692 176.170 177.300 -0.730 0.000 1.216 16 P CA 0.291 63.015 63.100 -0.627 0.000 0.788 16 P CB 0.392 31.506 31.700 -0.977 0.000 0.883 17 R N -0.148 120.002 120.500 -0.583 0.000 2.716 17 R HA 0.552 4.892 4.340 -0.000 0.000 0.271 17 R C -1.271 174.937 176.300 -0.154 0.000 1.028 17 R CA -0.970 54.976 56.100 -0.257 0.000 0.883 17 R CB 0.632 30.881 30.300 -0.084 0.000 1.250 17 R HN 0.166 nan 8.270 nan 0.000 0.465 18 I N 2.405 122.993 120.570 0.030 0.000 2.379 18 I HA 0.039 4.209 4.170 -0.000 0.000 0.290 18 I C 1.269 177.388 176.117 0.004 0.000 1.063 18 I CA -0.129 61.204 61.300 0.056 0.000 1.351 18 I CB 1.256 39.338 38.000 0.137 0.000 1.410 18 I HN 0.744 nan 8.210 nan 0.000 0.505 19 E N 6.697 126.872 120.200 -0.042 0.000 2.033 19 E HA -0.040 4.310 4.350 -0.000 0.000 0.189 19 E C 0.168 176.760 176.600 -0.014 0.000 0.979 19 E CA 1.161 57.533 56.400 -0.047 0.000 0.802 19 E CB 0.426 30.048 29.700 -0.129 0.000 0.763 19 E HN 0.703 nan 8.360 nan 0.000 0.449 20 K N -1.881 118.504 120.400 -0.025 0.000 2.610 20 K HA 0.373 4.692 4.320 -0.000 0.000 0.278 20 K C -1.389 175.178 176.600 -0.054 0.000 0.964 20 K CA -0.657 55.611 56.287 -0.031 0.000 0.859 20 K CB 1.593 34.073 32.500 -0.033 0.000 1.434 20 K HN -0.202 nan 8.250 nan 0.000 0.410 21 V N 2.099 121.971 119.914 -0.069 0.000 2.349 21 V HA 0.259 4.379 4.120 -0.000 0.000 0.284 21 V C -0.754 175.237 176.094 -0.172 0.000 1.014 21 V CA -0.793 61.445 62.300 -0.104 0.000 0.826 21 V CB 1.483 33.283 31.823 -0.039 0.000 1.009 21 V HN 0.575 nan 8.190 nan 0.000 0.431 22 V N 6.238 126.048 119.914 -0.174 0.000 2.318 22 V HA 0.314 4.434 4.120 -0.000 0.000 0.271 22 V C 0.145 176.129 176.094 -0.184 0.000 1.030 22 V CA -0.588 61.611 62.300 -0.170 0.000 0.844 22 V CB 1.572 33.313 31.823 -0.136 0.000 1.015 22 V HN 0.697 nan 8.190 nan 0.000 0.460 23 V N 3.154 122.937 119.914 -0.218 0.000 2.383 23 V HA 0.657 4.777 4.120 -0.000 0.000 0.275 23 V C -0.179 175.878 176.094 -0.063 0.000 1.036 23 V CA -0.200 61.986 62.300 -0.190 0.000 0.889 23 V CB 1.052 32.680 31.823 -0.325 0.000 0.985 23 V HN 0.982 nan 8.190 nan 0.000 0.459 24 H N 5.576 124.558 119.070 -0.146 0.000 2.961 24 H HA 0.632 5.188 4.556 -0.000 0.000 0.371 24 H C -1.906 173.369 175.328 -0.088 0.000 1.190 24 H CA -1.498 54.484 56.048 -0.111 0.000 1.138 24 H CB 2.386 32.084 29.762 -0.107 0.000 1.816 24 H HN 0.716 nan 8.280 nan 0.000 0.551 25 M N 3.169 122.304 119.600 -0.774 0.000 2.022 25 M HA 0.262 4.742 4.480 -0.000 0.000 0.298 25 M C 0.219 176.101 176.300 -0.696 0.000 0.909 25 M CA -0.681 54.222 55.300 -0.661 0.000 0.914 25 M CB 1.920 34.352 32.600 -0.279 0.000 1.486 25 M HN 0.803 nan 8.290 nan 0.000 0.415 26 G N 3.884 112.230 108.800 -0.757 0.000 2.770 26 G HA2 0.408 4.368 3.960 -0.000 0.000 0.307 26 G HA3 0.408 4.368 3.960 -0.000 0.000 0.307 26 G C 0.545 175.355 174.900 -0.150 0.000 0.863 26 G CA -0.292 44.690 45.100 -0.197 0.000 1.595 26 G HN 0.735 nan 8.290 nan 0.000 0.496 27 I N 1.422 121.893 120.570 -0.164 0.000 2.623 27 I HA 0.251 4.421 4.170 -0.000 0.000 0.214 27 I C 2.060 177.995 176.117 -0.303 0.000 1.055 27 I CA 1.245 62.421 61.300 -0.206 0.000 1.386 27 I CB 0.045 37.938 38.000 -0.179 0.000 1.217 27 I HN 0.491 nan 8.210 nan 0.000 0.405 28 G N -1.106 107.441 108.800 -0.423 0.000 4.106 28 G HA2 0.066 4.026 3.960 -0.000 0.000 0.220 28 G HA3 0.066 4.026 3.960 -0.000 0.000 0.220 28 G C -0.210 174.444 174.900 -0.410 0.000 0.853 28 G CA 0.013 44.860 45.100 -0.421 0.000 0.920 28 G HN 0.713 nan 8.290 nan 0.000 0.715 36 N N 1.786 120.495 118.700 0.015 0.000 2.515 36 N HA 0.113 4.853 4.740 -0.000 0.000 0.185 36 N C 1.243 176.754 175.510 0.002 0.000 1.109 36 N CA 1.171 54.225 53.050 0.007 0.000 0.903 36 N CB 0.128 38.620 38.487 0.009 0.000 0.969 36 N HN 0.643 nan 8.380 nan 0.000 0.450 37 A N 1.044 123.864 122.820 -0.001 0.000 2.208 37 A HA 0.016 4.336 4.320 -0.000 0.000 0.209 37 A C 1.947 179.520 177.584 -0.019 0.000 1.161 37 A CA 0.134 52.164 52.037 -0.012 0.000 0.782 37 A CB -0.263 18.722 19.000 -0.024 0.000 0.816 37 A HN 0.272 nan 8.150 nan 0.000 0.477 38 E N 0.506 120.696 120.200 -0.015 0.000 2.153 38 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 38 E C 0.932 177.523 176.600 -0.014 0.000 0.988 38 E CA 1.159 57.548 56.400 -0.018 0.000 0.811 38 E CB -0.122 29.569 29.700 -0.014 0.000 0.746 38 E HN 0.594 nan 8.360 nan 0.000 0.466 39 D N 0.984 121.379 120.400 -0.008 0.000 2.123 39 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 39 D C 2.231 178.530 176.300 -0.001 0.000 0.992 39 D CA 1.265 55.263 54.000 -0.004 0.000 0.833 39 D CB -0.270 40.529 40.800 -0.001 0.000 0.954 39 D HN 0.389 nan 8.370 nan 0.000 0.455 40 I N -1.437 119.132 120.570 -0.001 0.000 2.252 40 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 40 I C 2.482 178.605 176.117 0.009 0.000 1.102 40 I CA 0.902 62.206 61.300 0.007 0.000 1.385 40 I CB -0.611 37.393 38.000 0.007 0.000 1.064 40 I HN -0.113 nan 8.210 nan 0.000 0.414 41 L N 1.659 122.877 121.223 -0.008 0.000 2.046 41 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 41 L C 2.878 179.735 176.870 -0.022 0.000 1.077 41 L CA 1.631 56.458 54.840 -0.022 0.000 0.747 41 L CB -1.106 40.923 42.059 -0.050 0.000 0.896 41 L HN 0.452 nan 8.230 nan 0.000 0.432 42 G N -0.423 108.367 108.800 -0.017 0.000 2.440 42 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 42 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 42 G C 1.426 176.327 174.900 0.002 0.000 1.154 42 G CA 0.624 45.716 45.100 -0.014 0.000 0.767 42 G HN 0.424 nan 8.290 nan 0.000 0.552 43 E N -0.422 119.786 120.200 0.013 0.000 2.112 43 E HA 0.076 4.426 4.350 -0.000 0.000 0.190 43 E C 2.314 178.943 176.600 0.049 0.000 0.979 43 E CA 0.244 56.659 56.400 0.026 0.000 0.814 43 E CB -0.004 29.710 29.700 0.023 0.000 0.762 43 E HN 0.481 nan 8.360 nan 0.000 0.460 44 I N 1.186 121.797 120.570 0.068 0.000 2.500 44 I HA -0.182 3.988 4.170 -0.000 0.000 0.252 44 I C 2.388 178.629 176.117 0.207 0.000 1.142 44 I CA 1.368 62.752 61.300 0.140 0.000 1.451 44 I CB 0.052 38.160 38.000 0.179 0.000 1.093 44 I HN 0.179 nan 8.210 nan 0.000 0.430 45 T N -2.956 111.646 114.554 0.080 0.000 2.953 45 T HA 0.309 4.659 4.350 -0.000 0.000 0.247 45 T C 1.536 176.252 174.700 0.026 0.000 1.029 45 T CA 0.878 62.975 62.100 -0.004 0.000 1.144 45 T CB 0.526 69.282 68.868 -0.186 0.000 0.870 45 T HN 0.449 nan 8.240 nan 0.000 0.446 46 G N 1.467 110.273 108.800 0.010 0.000 2.697 46 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.200 46 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.200 46 G C 0.341 175.237 174.900 -0.006 0.000 1.106 46 G CA 0.148 45.255 45.100 0.012 0.000 0.748 46 G HN 0.951 nan 8.290 nan 0.000 0.503 47 Q N 0.524 120.311 119.800 -0.023 0.000 2.214 47 Q HA 0.758 5.098 4.340 -0.000 0.000 0.168 47 Q C 0.521 176.503 176.000 -0.029 0.000 1.047 47 Q CA -0.693 55.095 55.803 -0.026 0.000 1.102 47 Q CB 0.720 29.438 28.738 -0.033 0.000 1.458 47 Q HN 0.369 nan 8.270 nan 0.000 0.561 48 M N 2.096 121.679 119.600 -0.028 0.000 2.264 48 M HA 0.425 4.905 4.480 -0.000 0.000 0.352 48 M C -2.266 174.013 176.300 -0.035 0.000 1.173 48 M CA -2.133 53.151 55.300 -0.027 0.000 1.075 48 M CB 1.549 34.137 32.600 -0.020 0.000 1.621 48 M HN 0.618 nan 8.290 nan 0.000 0.457 49 P HA 0.469 nan 4.420 nan 0.000 0.281 49 P C -1.613 175.669 177.300 -0.029 0.000 1.281 49 P CA -0.452 62.626 63.100 -0.037 0.000 0.811 49 P CB 1.055 32.733 31.700 -0.036 0.000 1.154 50 V N -2.162 117.736 119.914 -0.027 0.000 2.841 50 V HA 0.543 4.663 4.120 -0.000 0.000 0.310 50 V C 0.285 176.371 176.094 -0.014 0.000 1.090 50 V CA -1.242 61.045 62.300 -0.021 0.000 0.930 50 V CB 1.846 33.655 31.823 -0.023 0.000 1.014 50 V HN 0.393 nan 8.190 nan 0.000 0.425 51 R N 1.225 121.717 120.500 -0.013 0.000 2.801 51 R HA 0.587 4.927 4.340 -0.000 0.000 0.273 51 R C -0.161 176.136 176.300 -0.006 0.000 1.080 51 R CA -0.050 56.044 56.100 -0.009 0.000 1.197 51 R CB 0.392 30.685 30.300 -0.012 0.000 1.109 51 R HN 0.928 nan 8.270 nan 0.000 0.535 52 T N 1.671 116.224 114.554 -0.002 0.000 2.928 52 T HA 0.382 4.732 4.350 -0.000 0.000 0.296 52 T C -0.167 174.526 174.700 -0.012 0.000 1.000 52 T CA -0.812 61.288 62.100 -0.000 0.000 0.989 52 T CB 2.087 70.975 68.868 0.034 0.000 1.005 52 T HN 0.242 nan 8.240 nan 0.000 0.442 53 K N 1.224 121.612 120.400 -0.020 0.000 2.416 53 K HA 0.934 5.254 4.320 -0.000 0.000 0.244 53 K C -0.229 176.354 176.600 -0.028 0.000 1.044 53 K CA -1.005 55.266 56.287 -0.026 0.000 0.972 53 K CB 1.351 33.836 32.500 -0.026 0.000 1.286 53 K HN 0.647 nan 8.250 nan 0.000 0.500 54 A N 0.535 123.336 122.820 -0.032 0.000 2.530 54 A HA 0.656 4.976 4.320 -0.000 0.000 0.288 54 A C -1.432 176.135 177.584 -0.029 0.000 1.172 54 A CA -0.738 51.280 52.037 -0.031 0.000 0.733 54 A CB 1.418 20.397 19.000 -0.035 0.000 1.320 54 A HN 0.567 nan 8.150 nan 0.000 0.419 55 K N 0.157 120.542 120.400 -0.025 0.000 2.443 55 K HA 0.726 5.046 4.320 -0.000 0.000 0.251 55 K C -1.361 175.229 176.600 -0.017 0.000 0.972 55 K CA -0.849 55.425 56.287 -0.021 0.000 0.833 55 K CB 2.111 34.599 32.500 -0.019 0.000 1.317 55 K HN 0.764 nan 8.250 nan 0.000 0.441 56 R N 0.137 120.629 120.500 -0.013 0.000 1.282 56 R HA -0.106 4.234 4.340 -0.000 0.000 0.415 56 R C -1.059 175.236 176.300 -0.007 0.000 1.333 56 R CA 0.209 56.304 56.100 -0.008 0.000 1.160 56 R CB -1.226 29.070 30.300 -0.006 0.000 3.395 56 R HN 0.683 nan 8.270 nan 0.000 0.494 57 T N 3.407 117.960 114.554 -0.002 0.000 2.853 57 T HA 0.340 4.690 4.350 -0.000 0.000 0.298 57 T C 0.392 175.100 174.700 0.013 0.000 0.978 57 T CA -0.310 61.792 62.100 0.004 0.000 1.152 57 T CB 0.743 69.618 68.868 0.012 0.000 0.914 57 T HN 0.272 nan 8.240 nan 0.000 0.539 58 V N 2.786 122.711 119.914 0.017 0.000 2.715 58 V HA 0.529 4.649 4.120 -0.000 0.000 0.310 58 V C 1.519 177.646 176.094 0.056 0.000 1.054 58 V CA -0.789 61.528 62.300 0.028 0.000 0.928 58 V CB 1.829 33.663 31.823 0.018 0.000 1.007 58 V HN 0.979 nan 8.190 nan 0.000 0.437 59 G N 1.498 110.330 108.800 0.054 0.000 2.498 59 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.219 59 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.219 59 G C 0.683 175.640 174.900 0.095 0.000 1.119 59 G CA 0.646 45.787 45.100 0.068 0.000 0.766 59 G HN 0.929 nan 8.290 nan 0.000 0.552 60 E N -0.501 119.754 120.200 0.092 0.000 2.545 60 E HA 0.222 4.571 4.350 -0.000 0.000 0.271 60 E C -0.001 176.723 176.600 0.206 0.000 1.508 60 E CA -1.124 55.346 56.400 0.117 0.000 1.774 60 E CB -0.994 28.750 29.700 0.073 0.000 1.460 60 E HN 0.299 nan 8.360 nan 0.000 0.449 61 F N 1.517 121.479 119.950 0.021 0.000 2.891 61 F HA -0.220 4.307 4.527 -0.000 0.000 0.272 61 F C -1.204 174.612 175.800 0.027 0.000 1.004 61 F CA 0.049 58.064 58.000 0.026 0.000 0.938 61 F CB -0.457 38.564 39.000 0.035 0.000 0.939 61 F HN 0.274 nan 8.300 nan 0.000 0.833 62 D N 2.695 123.098 120.400 0.004 0.000 2.613 62 D HA 0.261 4.901 4.640 -0.000 0.000 0.312 62 D C 1.148 177.412 176.300 -0.060 0.000 1.202 62 D CA -0.041 53.895 54.000 -0.105 0.000 0.825 62 D CB -0.015 40.754 40.800 -0.052 0.000 1.113 62 D HN 0.531 nan 8.370 nan 0.000 0.502 63 I N -2.652 117.874 120.570 -0.072 0.000 2.852 63 I HA 0.196 4.366 4.170 -0.000 0.000 0.264 63 I C 1.112 177.206 176.117 -0.039 0.000 1.179 63 I CA 0.082 61.377 61.300 -0.009 0.000 1.480 63 I CB 0.275 38.313 38.000 0.064 0.000 1.111 63 I HN -0.185 nan 8.210 nan 0.000 0.441 64 R N 2.724 123.170 120.500 -0.090 0.000 2.210 64 R HA 0.070 4.410 4.340 -0.000 0.000 0.338 64 R C 1.135 177.398 176.300 -0.063 0.000 1.062 64 R CA -0.003 56.053 56.100 -0.072 0.000 0.902 64 R CB 0.759 31.001 30.300 -0.097 0.000 1.050 64 R HN 0.369 nan 8.270 nan 0.000 0.461 65 E N 3.019 123.195 120.200 -0.040 0.000 1.998 65 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 65 E C 0.293 176.871 176.600 -0.036 0.000 1.003 65 E CA 1.159 57.539 56.400 -0.033 0.000 0.829 65 E CB -0.158 29.528 29.700 -0.022 0.000 0.777 65 E HN 0.753 nan 8.360 nan 0.000 0.460 66 G N 1.975 110.757 108.800 -0.031 0.000 2.519 66 G HA2 0.216 4.176 3.960 -0.000 0.000 0.306 66 G HA3 0.216 4.176 3.960 -0.000 0.000 0.306 66 G C -1.142 173.738 174.900 -0.034 0.000 0.965 66 G CA 0.026 45.108 45.100 -0.030 0.000 1.291 66 G HN 0.392 nan 8.290 nan 0.000 0.450 67 D N 1.560 121.937 120.400 -0.039 0.000 2.717 67 D HA 0.288 4.928 4.640 -0.000 0.000 0.223 67 D C -3.295 172.982 176.300 -0.039 0.000 1.240 67 D CA -1.960 52.015 54.000 -0.042 0.000 0.801 67 D CB 1.107 41.871 40.800 -0.061 0.000 1.556 67 D HN 0.020 nan 8.370 nan 0.000 0.462 68 P HA 0.204 nan 4.420 nan 0.000 0.261 68 P C 0.198 177.481 177.300 -0.028 0.000 1.183 68 P CA 0.156 63.243 63.100 -0.022 0.000 0.761 68 P CB 0.739 32.431 31.700 -0.012 0.000 0.785 69 I N 1.100 121.650 120.570 -0.033 0.000 4.228 69 I HA 0.265 4.435 4.170 -0.000 0.000 0.298 69 I C 1.154 177.235 176.117 -0.060 0.000 1.206 69 I CA 0.414 61.678 61.300 -0.059 0.000 1.322 69 I CB 0.715 38.682 38.000 -0.056 0.000 1.411 69 I HN 0.481 nan 8.210 nan 0.000 0.454 70 G N 0.471 109.256 108.800 -0.025 0.000 2.846 70 G HA2 0.795 4.755 3.960 -0.000 0.000 0.299 70 G HA3 0.795 4.755 3.960 -0.000 0.000 0.299 70 G C -1.837 173.063 174.900 0.000 0.000 1.242 70 G CA 0.208 45.292 45.100 -0.028 0.000 0.800 70 G HN 0.249 nan 8.290 nan 0.000 0.538 71 A N -0.919 121.908 122.820 0.011 0.000 2.599 71 A HA 0.916 5.236 4.320 -0.000 0.000 0.290 71 A C -1.005 176.616 177.584 0.062 0.000 1.101 71 A CA 0.057 52.105 52.037 0.019 0.000 0.674 71 A CB 1.935 20.924 19.000 -0.019 0.000 1.277 71 A HN 1.496 nan 8.150 nan 0.000 0.419 72 K N -0.976 119.441 120.400 0.028 0.000 2.578 72 K HA 0.789 5.109 4.320 -0.000 0.000 0.287 72 K C -1.959 174.617 176.600 -0.040 0.000 1.010 72 K CA -0.840 55.460 56.287 0.022 0.000 0.889 72 K CB 1.873 34.391 32.500 0.030 0.000 1.514 72 K HN 0.792 nan 8.250 nan 0.000 0.424 73 V N 1.108 120.975 119.914 -0.078 0.000 2.711 73 V HA 0.367 4.487 4.120 -0.000 0.000 0.304 73 V C -0.936 175.078 176.094 -0.133 0.000 1.097 73 V CA -0.645 61.589 62.300 -0.109 0.000 0.906 73 V CB 1.907 33.642 31.823 -0.148 0.000 1.015 73 V HN 0.948 nan 8.190 nan 0.000 0.427 74 T N 3.495 117.987 114.554 -0.104 0.000 2.753 74 T HA 0.754 5.104 4.350 -0.000 0.000 0.297 74 T C -0.561 174.080 174.700 -0.097 0.000 0.981 74 T CA -0.446 61.594 62.100 -0.099 0.000 0.956 74 T CB 0.585 69.412 68.868 -0.067 0.000 0.936 74 T HN 0.374 nan 8.240 nan 0.000 0.463 75 L N 3.828 124.980 121.223 -0.119 0.000 2.295 75 L HA 0.640 4.980 4.340 -0.000 0.000 0.285 75 L C 0.681 177.525 176.870 -0.044 0.000 1.035 75 L CA -0.863 53.921 54.840 -0.094 0.000 0.806 75 L CB 1.328 43.302 42.059 -0.142 0.000 1.214 75 L HN 0.570 nan 8.230 nan 0.000 0.426 76 R N 2.076 122.564 120.500 -0.020 0.000 2.771 76 R HA 0.419 4.759 4.340 -0.000 0.000 0.274 76 R C -0.790 175.519 176.300 0.014 0.000 0.987 76 R CA -0.806 55.294 56.100 0.001 0.000 0.908 76 R CB 2.105 32.406 30.300 0.001 0.000 1.213 76 R HN 0.734 nan 8.270 nan 0.000 0.468 77 D N 0.799 121.214 120.400 0.026 0.000 3.775 77 D HA -0.261 4.379 4.640 -0.000 0.000 0.161 77 D C 0.807 177.130 176.300 0.038 0.000 1.031 77 D CA 1.700 55.719 54.000 0.032 0.000 1.081 77 D CB -0.215 40.599 40.800 0.023 0.000 0.557 77 D HN 0.713 nan 8.370 nan 0.000 0.607 78 E N 0.070 120.289 120.200 0.032 0.000 2.031 78 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 78 E C 2.215 178.842 176.600 0.045 0.000 0.994 78 E CA 1.276 57.697 56.400 0.035 0.000 0.800 78 E CB -0.155 29.561 29.700 0.027 0.000 0.752 78 E HN 0.350 nan 8.360 nan 0.000 0.447 79 M N 0.351 119.973 119.600 0.037 0.000 2.255 79 M HA -0.211 4.269 4.480 -0.000 0.000 0.259 79 M C 2.300 178.642 176.300 0.069 0.000 1.071 79 M CA 1.331 56.656 55.300 0.041 0.000 1.074 79 M CB -0.949 31.657 32.600 0.009 0.000 1.384 79 M HN 0.143 nan 8.290 nan 0.000 0.415 80 A N -0.085 122.774 122.820 0.065 0.000 1.878 80 A HA -0.093 4.227 4.320 -0.000 0.000 0.213 80 A C 2.078 179.759 177.584 0.162 0.000 1.192 80 A CA 1.101 53.197 52.037 0.098 0.000 0.619 80 A CB -0.447 18.591 19.000 0.063 0.000 0.837 80 A HN 0.516 nan 8.150 nan 0.000 0.446 81 E N 0.115 120.379 120.200 0.107 0.000 2.031 81 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 81 E C 1.852 178.488 176.600 0.060 0.000 0.994 81 E CA 1.337 57.784 56.400 0.078 0.000 0.800 81 E CB -0.253 29.472 29.700 0.042 0.000 0.752 81 E HN 0.687 nan 8.360 nan 0.000 0.447 82 E N -0.118 120.121 120.200 0.065 0.000 2.331 82 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 82 E C 1.621 178.272 176.600 0.086 0.000 1.008 82 E CA 0.667 57.097 56.400 0.049 0.000 0.843 82 E CB -0.081 29.651 29.700 0.053 0.000 0.761 82 E HN 0.220 nan 8.360 nan 0.000 0.507 83 F N 0.487 120.438 119.950 0.002 0.000 2.220 83 F HA 0.057 4.584 4.527 -0.000 0.000 0.290 83 F C 1.772 177.592 175.800 0.034 0.000 1.080 83 F CA 0.582 58.591 58.000 0.014 0.000 1.318 83 F CB 0.014 39.022 39.000 0.012 0.000 1.063 83 F HN -0.130 nan 8.300 nan 0.000 0.498 84 L N 0.254 121.524 121.223 0.079 0.000 2.131 84 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 84 L C 2.384 179.197 176.870 -0.095 0.000 1.092 84 L CA 1.356 56.207 54.840 0.018 0.000 0.759 84 L CB -0.746 41.402 42.059 0.149 0.000 0.903 84 L HN 0.279 nan 8.230 nan 0.000 0.435 85 Q N -0.603 119.127 119.800 -0.117 0.000 2.170 85 Q HA -0.157 4.183 4.340 -0.000 0.000 0.203 85 Q C 1.335 177.245 176.000 -0.151 0.000 0.976 85 Q CA 1.885 57.589 55.803 -0.165 0.000 0.858 85 Q CB -0.073 28.556 28.738 -0.181 0.000 0.907 85 Q HN 0.562 nan 8.270 nan 0.000 0.433 86 T N -3.913 110.528 114.554 -0.189 0.000 3.269 86 T HA 0.648 4.998 4.350 -0.000 0.000 0.269 86 T C 0.533 175.056 174.700 -0.295 0.000 0.993 86 T CA 0.139 62.125 62.100 -0.190 0.000 0.909 86 T CB 1.031 69.812 68.868 -0.144 0.000 1.115 86 T HN 0.173 nan 8.240 nan 0.000 0.543 87 A N 0.557 123.189 122.820 -0.313 0.000 1.878 87 A HA 0.501 4.821 4.320 -0.000 0.000 0.201 87 A C 1.682 179.237 177.584 -0.049 0.000 1.684 87 A CA -0.155 51.708 52.037 -0.289 0.000 1.113 87 A CB -0.238 18.353 19.000 -0.681 0.000 1.131 87 A HN 0.385 nan 8.150 nan 0.000 0.472 88 L N 0.214 121.391 121.223 -0.077 0.000 2.083 88 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 88 L C -0.990 175.784 176.870 -0.161 0.000 1.083 88 L CA 1.329 56.069 54.840 -0.168 0.000 0.752 88 L CB -1.069 40.938 42.059 -0.088 0.000 0.899 88 L HN 0.218 nan 8.230 nan 0.000 0.433 89 P HA -0.063 nan 4.420 nan 0.000 0.251 89 P C 0.929 178.195 177.300 -0.055 0.000 1.251 89 P CA 1.054 64.115 63.100 -0.065 0.000 0.763 89 P CB 0.043 31.717 31.700 -0.043 0.000 1.067 90 L N -2.917 118.271 121.223 -0.058 0.000 2.766 90 L HA 0.437 4.777 4.340 -0.000 0.000 0.242 90 L C 0.729 177.598 176.870 -0.002 0.000 1.136 90 L CA -0.284 54.550 54.840 -0.011 0.000 0.933 90 L CB 0.353 42.429 42.059 0.027 0.000 1.241 90 L HN -0.146 nan 8.230 nan 0.000 0.522 91 A N 0.275 123.040 122.820 -0.091 0.000 2.422 91 A HA 0.550 4.870 4.320 -0.000 0.000 0.302 91 A C -0.804 176.696 177.584 -0.141 0.000 1.041 91 A CA -0.449 51.531 52.037 -0.096 0.000 0.708 91 A CB 1.024 19.953 19.000 -0.119 0.000 1.257 91 A HN 0.162 nan 8.150 nan 0.000 0.414 92 E N 2.324 122.489 120.200 -0.058 0.000 1.941 92 E HA 0.308 4.658 4.350 -0.000 0.000 0.275 92 E C -0.729 175.851 176.600 -0.033 0.000 1.113 92 E CA -0.107 56.266 56.400 -0.045 0.000 0.878 92 E CB 0.522 30.216 29.700 -0.011 0.000 1.070 92 E HN 0.546 nan 8.360 nan 0.000 0.399 93 L N 2.561 123.744 121.223 -0.066 0.000 2.453 93 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 93 L C 0.537 177.439 176.870 0.053 0.000 1.182 93 L CA -0.115 54.713 54.840 -0.020 0.000 0.858 93 L CB 0.501 42.518 42.059 -0.069 0.000 1.120 93 L HN 0.536 nan 8.230 nan 0.000 0.474 94 A N 2.365 125.253 122.820 0.113 0.000 2.373 94 A HA 0.610 4.930 4.320 -0.000 0.000 0.291 94 A C 0.814 178.530 177.584 0.220 0.000 1.171 94 A CA -0.320 51.793 52.037 0.126 0.000 0.922 94 A CB 0.971 20.031 19.000 0.101 0.000 1.400 94 A HN 0.719 nan 8.150 nan 0.000 0.474 95 T N 0.415 115.057 114.554 0.148 0.000 2.852 95 T HA -0.065 4.285 4.350 -0.000 0.000 0.256 95 T C 2.217 177.048 174.700 0.218 0.000 1.038 95 T CA 1.900 64.079 62.100 0.133 0.000 1.141 95 T CB -0.471 68.422 68.868 0.042 0.000 0.869 95 T HN 0.921 nan 8.240 nan 0.000 0.439 96 S N 2.173 117.969 115.700 0.160 0.000 2.419 96 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 96 S C 1.690 176.401 174.600 0.186 0.000 1.016 96 S CA 0.759 59.047 58.200 0.148 0.000 0.974 96 S CB -0.693 62.565 63.200 0.097 0.000 0.786 96 S HN 0.496 nan 8.310 nan 0.000 0.492 97 Q N 0.540 120.462 119.800 0.204 0.000 2.425 97 Q HA 0.208 4.548 4.340 -0.000 0.000 0.213 97 Q C -1.172 174.845 176.000 0.029 0.000 0.950 97 Q CA 0.230 56.109 55.803 0.127 0.000 0.979 97 Q CB -0.417 28.380 28.738 0.098 0.000 0.997 97 Q HN 0.578 nan 8.270 nan 0.000 0.509 98 F N -0.083 119.940 119.950 0.123 0.000 2.529 98 F HA 0.200 4.727 4.527 -0.000 0.000 0.320 98 F C 0.335 176.197 175.800 0.104 0.000 1.118 98 F CA -1.409 56.673 58.000 0.136 0.000 0.915 98 F CB 1.392 40.438 39.000 0.076 0.000 1.161 98 F HN -0.131 nan 8.300 nan 0.000 0.445 99 D N 2.061 122.609 120.400 0.248 0.000 2.399 99 D HA -0.007 4.633 4.640 -0.000 0.000 0.241 99 D C 0.540 176.940 176.300 0.166 0.000 1.133 99 D CA 0.356 54.451 54.000 0.159 0.000 0.890 99 D CB 1.194 42.062 40.800 0.114 0.000 1.201 99 D HN 0.633 nan 8.370 nan 0.000 0.432 100 D N 0.926 121.392 120.400 0.110 0.000 2.263 100 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 100 D C 1.569 177.916 176.300 0.079 0.000 0.971 100 D CA 1.175 55.227 54.000 0.086 0.000 0.867 100 D CB 0.173 41.010 40.800 0.062 0.000 0.929 100 D HN 0.365 nan 8.370 nan 0.000 0.492 101 T N -1.172 113.431 114.554 0.081 0.000 2.896 101 T HA 0.181 4.531 4.350 -0.000 0.000 0.263 101 T C 1.714 176.458 174.700 0.074 0.000 1.050 101 T CA 1.095 63.234 62.100 0.065 0.000 1.140 101 T CB 0.118 69.018 68.868 0.054 0.000 0.877 101 T HN 0.366 nan 8.240 nan 0.000 0.457 102 G N 1.268 110.147 108.800 0.132 0.000 2.161 102 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.140 102 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.140 102 G C -0.448 174.615 174.900 0.271 0.000 1.040 102 G CA -0.730 44.480 45.100 0.184 0.000 0.735 102 G HN 0.510 nan 8.290 nan 0.000 0.496 103 N N -0.459 118.390 118.700 0.249 0.000 2.471 103 N HA 0.888 5.628 4.740 -0.000 0.000 0.288 103 N C -0.616 175.030 175.510 0.226 0.000 1.220 103 N CA -0.840 52.340 53.050 0.218 0.000 0.893 103 N CB 1.520 40.038 38.487 0.052 0.000 1.256 103 N HN 0.464 nan 8.380 nan 0.000 0.534 104 F N -2.547 117.301 119.950 -0.169 0.000 2.628 104 F HA 0.690 5.217 4.527 -0.000 0.000 0.309 104 F C -0.973 174.744 175.800 -0.138 0.000 1.108 104 F CA -0.968 56.820 58.000 -0.353 0.000 0.971 104 F CB 1.664 40.060 39.000 -1.006 0.000 1.279 104 F HN 0.318 nan 8.300 nan 0.000 0.441 105 S N 3.374 119.024 115.700 -0.083 0.000 2.502 105 S HA 0.840 5.310 4.470 -0.000 0.000 0.304 105 S C -1.152 173.491 174.600 0.071 0.000 1.097 105 S CA -0.528 57.595 58.200 -0.129 0.000 1.045 105 S CB 0.764 63.895 63.200 -0.115 0.000 1.019 105 S HN 0.826 nan 8.310 nan 0.000 0.481 106 F N 1.930 121.854 119.950 -0.043 0.000 2.650 106 F HA 0.984 5.511 4.527 -0.000 0.000 0.320 106 F C 0.157 175.971 175.800 0.022 0.000 1.091 106 F CA -0.152 57.862 58.000 0.024 0.000 0.962 106 F CB 0.891 39.944 39.000 0.088 0.000 1.363 106 F HN 0.995 nan 8.300 nan 0.000 0.482 129 D N 3.176 123.520 120.400 -0.092 0.000 2.283 129 D HA 0.575 5.215 4.640 -0.000 0.000 0.248 129 D C -0.615 175.568 176.300 -0.196 0.000 1.072 129 D CA -0.129 53.807 54.000 -0.107 0.000 0.929 129 D CB 2.796 43.603 40.800 0.012 0.000 1.182 129 D HN 0.202 nan 8.370 nan 0.000 0.433 130 V N 1.669 121.334 119.914 -0.415 0.000 2.532 130 V HA 0.212 4.332 4.120 -0.000 0.000 0.294 130 V C -0.176 175.537 176.094 -0.634 0.000 1.036 130 V CA -0.579 61.401 62.300 -0.534 0.000 0.876 130 V CB 1.940 33.307 31.823 -0.759 0.000 1.012 130 V HN 0.500 nan 8.190 nan 0.000 0.432 131 T N 4.221 118.535 114.554 -0.399 0.000 2.823 131 T HA 0.637 4.987 4.350 -0.000 0.000 0.279 131 T C -0.391 174.089 174.700 -0.368 0.000 0.998 131 T CA -0.442 61.421 62.100 -0.395 0.000 0.994 131 T CB 1.879 70.590 68.868 -0.261 0.000 0.960 131 T HN 0.333 nan 8.240 nan 0.000 0.448 132 V N 4.295 123.891 119.914 -0.530 0.000 2.350 132 V HA 0.393 4.513 4.120 -0.000 0.000 0.285 132 V C 0.261 176.235 176.094 -0.201 0.000 1.014 132 V CA -1.058 61.026 62.300 -0.359 0.000 0.831 132 V CB 1.253 32.805 31.823 -0.452 0.000 1.000 132 V HN 0.836 nan 8.190 nan 0.000 0.433 133 N N 5.478 124.115 118.700 -0.106 0.000 2.414 133 N HA 0.511 5.251 4.740 -0.000 0.000 0.256 133 N C -1.178 174.294 175.510 -0.063 0.000 1.029 133 N CA -0.413 52.590 53.050 -0.078 0.000 0.948 133 N CB 0.987 39.422 38.487 -0.086 0.000 1.102 133 N HN 0.576 nan 8.380 nan 0.000 0.496 134 L N 3.008 124.202 121.223 -0.049 0.000 2.334 134 L HA 0.731 5.071 4.340 -0.000 0.000 0.273 134 L C -0.261 176.481 176.870 -0.213 0.000 1.013 134 L CA -0.821 53.965 54.840 -0.090 0.000 0.816 134 L CB 1.959 44.025 42.059 0.012 0.000 1.278 134 L HN 0.243 nan 8.230 nan 0.000 0.431 135 V N 1.748 121.495 119.914 -0.279 0.000 3.278 135 V HA 0.387 4.507 4.120 -0.000 0.000 0.288 135 V C -1.034 174.912 176.094 -0.247 0.000 1.514 135 V CA -0.704 61.403 62.300 -0.321 0.000 1.051 135 V CB 2.841 34.289 31.823 -0.625 0.000 1.163 135 V HN 0.739 nan 8.190 nan 0.000 0.458 136 R N 3.337 123.729 120.500 -0.181 0.000 2.615 136 R HA 0.310 4.650 4.340 -0.000 0.000 0.270 136 R C -1.844 174.469 176.300 0.022 0.000 1.081 136 R CA -1.164 54.855 56.100 -0.134 0.000 1.154 136 R CB 0.326 30.445 30.300 -0.303 0.000 1.063 136 R HN 0.517 nan 8.270 nan 0.000 0.519 137 P HA -0.182 nan 4.420 nan 0.000 0.219 137 P C 0.510 177.886 177.300 0.126 0.000 1.145 137 P CA 1.316 64.459 63.100 0.071 0.000 0.813 137 P CB 0.162 31.888 31.700 0.043 0.000 0.771 138 G N -2.662 106.266 108.800 0.213 0.000 4.291 138 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.304 138 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.304 138 G C 0.392 175.394 174.900 0.171 0.000 1.264 138 G CA -0.209 44.972 45.100 0.135 0.000 1.039 138 G HN 0.088 nan 8.290 nan 0.000 0.578 139 Y N 1.127 121.454 120.300 0.045 0.000 2.263 139 Y HA -0.027 4.523 4.550 -0.000 0.000 0.292 139 Y C 2.649 178.554 175.900 0.009 0.000 1.130 139 Y CA 0.992 59.111 58.100 0.031 0.000 1.179 139 Y CB 0.004 38.478 38.460 0.023 0.000 0.998 139 Y HN 0.352 nan 8.280 nan 0.000 0.532 140 R N -0.229 120.290 120.500 0.031 0.000 2.174 140 R HA -0.191 4.149 4.340 -0.000 0.000 0.253 140 R C 1.777 178.011 176.300 -0.111 0.000 1.165 140 R CA 1.850 57.917 56.100 -0.055 0.000 0.984 140 R CB -0.570 29.727 30.300 -0.005 0.000 0.873 140 R HN 0.294 nan 8.270 nan 0.000 0.456 141 V N 0.660 120.518 119.914 -0.093 0.000 2.380 141 V HA -0.245 3.875 4.120 -0.000 0.000 0.251 141 V C 2.302 178.314 176.094 -0.137 0.000 1.063 141 V CA 2.041 64.284 62.300 -0.095 0.000 1.055 141 V CB -0.641 31.136 31.823 -0.077 0.000 0.657 141 V HN 0.584 nan 8.190 nan 0.000 0.455 142 A N -1.638 121.042 122.820 -0.234 0.000 2.238 142 A HA 0.096 4.416 4.320 -0.000 0.000 0.210 142 A C 2.078 179.490 177.584 -0.287 0.000 1.179 142 A CA 0.337 52.214 52.037 -0.266 0.000 0.827 142 A CB -0.013 18.788 19.000 -0.332 0.000 0.856 142 A HN 0.352 nan 8.150 nan 0.000 0.488 143 K N 0.365 120.589 120.400 -0.293 0.000 2.335 143 K HA 0.075 4.395 4.320 -0.000 0.000 0.195 143 K C 0.988 177.519 176.600 -0.116 0.000 1.058 143 K CA 0.181 56.344 56.287 -0.207 0.000 0.988 143 K CB 0.026 32.403 32.500 -0.206 0.000 0.880 143 K HN 0.761 nan 8.250 nan 0.000 0.513 144 R N 1.174 121.614 120.500 -0.100 0.000 2.822 144 R HA 0.067 4.407 4.340 -0.000 0.000 0.277 144 R C 0.027 176.293 176.300 -0.057 0.000 1.102 144 R CA 0.186 56.248 56.100 -0.064 0.000 1.207 144 R CB 0.267 30.535 30.300 -0.054 0.000 1.139 144 R HN -0.245 nan 8.270 nan 0.000 0.557 145 D N 0.030 120.405 120.400 -0.042 0.000 2.214 145 D HA 0.001 4.641 4.640 -0.000 0.000 0.217 145 D C -0.156 176.124 176.300 -0.033 0.000 0.973 145 D CA 1.122 55.101 54.000 -0.036 0.000 0.880 145 D CB 0.015 40.798 40.800 -0.028 0.000 1.031 145 D HN 0.404 nan 8.370 nan 0.000 0.468 146 K N 1.004 121.386 120.400 -0.030 0.000 2.379 146 K HA 0.442 4.762 4.320 -0.000 0.000 0.284 146 K C 0.378 176.960 176.600 -0.030 0.000 1.044 146 K CA 0.251 56.523 56.287 -0.026 0.000 0.974 146 K CB 0.942 33.429 32.500 -0.022 0.000 0.962 146 K HN 0.099 nan 8.250 nan 0.000 0.474 147 A N 1.873 124.676 122.820 -0.028 0.000 2.704 147 A HA -0.209 4.111 4.320 -0.000 0.000 0.299 147 A C 0.556 178.118 177.584 -0.037 0.000 1.507 147 A CA 0.893 52.913 52.037 -0.029 0.000 0.776 147 A CB -2.433 16.552 19.000 -0.025 0.000 1.027 147 A HN 0.837 nan 8.150 nan 0.000 0.475 148 S N -1.403 114.272 115.700 -0.043 0.000 2.576 148 S HA 0.659 5.129 4.470 -0.000 0.000 0.272 148 S C 0.087 174.656 174.600 -0.052 0.000 1.352 148 S CA 0.365 58.531 58.200 -0.056 0.000 1.021 148 S CB 1.305 64.466 63.200 -0.064 0.000 0.887 148 S HN 1.069 nan 8.310 nan 0.000 0.542 149 R N -0.031 120.432 120.500 -0.062 0.000 2.643 149 R HA 0.517 4.857 4.340 -0.000 0.000 0.269 149 R C -0.905 175.361 176.300 -0.056 0.000 1.037 149 R CA -0.215 55.855 56.100 -0.050 0.000 0.894 149 R CB 2.147 32.421 30.300 -0.044 0.000 1.238 149 R HN 0.808 nan 8.270 nan 0.000 0.459 150 S N 2.967 118.646 115.700 -0.036 0.000 2.580 150 S HA 0.389 4.859 4.470 -0.000 0.000 0.274 150 S C 0.171 174.771 174.600 -0.001 0.000 1.329 150 S CA -0.602 57.584 58.200 -0.023 0.000 1.036 150 S CB 0.316 63.513 63.200 -0.005 0.000 0.919 150 S HN 0.396 nan 8.310 nan 0.000 0.515 151 I N 5.660 126.250 120.570 0.033 0.000 2.598 151 I HA 0.200 4.370 4.170 -0.000 0.000 0.284 151 I C -1.903 174.265 176.117 0.085 0.000 1.140 151 I CA -2.243 59.105 61.300 0.080 0.000 1.420 151 I CB -0.338 37.779 38.000 0.195 0.000 1.387 151 I HN 0.450 nan 8.210 nan 0.000 0.553 152 P HA 0.066 nan 4.420 nan 0.000 0.267 152 P C 1.064 178.423 177.300 0.098 0.000 1.200 152 P CA 0.008 63.150 63.100 0.071 0.000 0.772 152 P CB 0.380 32.115 31.700 0.059 0.000 0.855 153 T N 0.392 114.989 114.554 0.071 0.000 2.737 153 T HA -0.236 4.114 4.350 -0.000 0.000 0.269 153 T C 1.263 176.005 174.700 0.070 0.000 1.040 153 T CA 1.449 63.588 62.100 0.065 0.000 1.142 153 T CB -0.559 68.337 68.868 0.046 0.000 0.861 153 T HN 0.292 nan 8.240 nan 0.000 0.456 154 K N 0.713 121.161 120.400 0.079 0.000 2.057 154 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 154 K C 2.207 178.863 176.600 0.095 0.000 1.049 154 K CA 1.453 57.787 56.287 0.079 0.000 0.931 154 K CB -0.673 31.878 32.500 0.085 0.000 0.714 154 K HN 0.525 nan 8.250 nan 0.000 0.440 155 H N 0.255 119.344 119.070 0.032 0.000 2.548 155 H HA 0.163 4.719 4.556 -0.000 0.000 0.268 155 H C -0.135 175.211 175.328 0.030 0.000 0.975 155 H CA 0.129 56.196 56.048 0.032 0.000 1.195 155 H CB 0.381 30.167 29.762 0.040 0.000 1.397 155 H HN -0.118 nan 8.280 nan 0.000 0.572 156 R N 1.044 121.598 120.500 0.090 0.000 2.491 156 R HA 0.040 4.380 4.340 -0.000 0.000 0.283 156 R C -0.121 176.169 176.300 -0.017 0.000 1.072 156 R CA -0.469 55.661 56.100 0.050 0.000 1.048 156 R CB 0.502 30.841 30.300 0.066 0.000 0.983 156 R HN 0.196 nan 8.270 nan 0.000 0.450 157 L N 2.732 123.929 121.223 -0.044 0.000 2.473 157 L HA 0.006 4.346 4.340 -0.000 0.000 0.265 157 L C -0.173 176.688 176.870 -0.015 0.000 1.243 157 L CA 0.703 55.509 54.840 -0.057 0.000 0.822 157 L CB 0.340 42.355 42.059 -0.074 0.000 1.101 157 L HN 0.611 nan 8.230 nan 0.000 0.507 158 N N 1.486 120.177 118.700 -0.014 0.000 2.312 158 N HA 0.487 5.227 4.740 -0.000 0.000 0.296 158 N C -2.290 173.220 175.510 -0.000 0.000 1.193 158 N CA -1.159 51.891 53.050 -0.001 0.000 0.773 158 N CB 1.180 39.659 38.487 -0.013 0.000 1.435 158 N HN 0.288 nan 8.380 nan 0.000 0.484 159 P HA -0.195 nan 4.420 nan 0.000 0.215 159 P C 0.757 177.953 177.300 -0.173 0.000 1.153 159 P CA 1.543 64.617 63.100 -0.044 0.000 0.853 159 P CB 0.158 31.845 31.700 -0.022 0.000 0.788 160 A N -0.129 122.620 122.820 -0.119 0.000 1.858 160 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 160 A C 1.940 179.463 177.584 -0.101 0.000 1.190 160 A CA 2.390 54.352 52.037 -0.125 0.000 0.617 160 A CB -1.694 17.262 19.000 -0.074 0.000 0.827 160 A HN 0.120 nan 8.150 nan 0.000 0.443 161 D N -0.384 119.982 120.400 -0.056 0.000 2.263 161 D HA 0.069 4.709 4.640 -0.000 0.000 0.208 161 D C 2.064 178.367 176.300 0.006 0.000 0.971 161 D CA 1.173 55.159 54.000 -0.023 0.000 0.867 161 D CB -0.053 40.729 40.800 -0.030 0.000 0.929 161 D HN 0.480 nan 8.370 nan 0.000 0.492 162 A N -0.005 122.805 122.820 -0.016 0.000 1.840 162 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 162 A C 2.355 179.953 177.584 0.023 0.000 1.198 162 A CA 0.862 52.940 52.037 0.067 0.000 0.608 162 A CB -0.806 18.284 19.000 0.150 0.000 0.839 162 A HN 0.100 nan 8.150 nan 0.000 0.443 163 V N 0.377 120.119 119.914 -0.286 0.000 2.252 163 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 163 V C 3.073 179.089 176.094 -0.130 0.000 1.056 163 V CA 2.232 64.302 62.300 -0.383 0.000 1.022 163 V CB -1.564 29.940 31.823 -0.532 0.000 0.641 163 V HN 0.633 nan 8.190 nan 0.000 0.445 164 A N -0.059 122.713 122.820 -0.080 0.000 1.869 164 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 164 A C 2.137 179.743 177.584 0.037 0.000 1.203 164 A CA 2.492 54.516 52.037 -0.021 0.000 0.638 164 A CB -0.957 18.043 19.000 -0.001 0.000 0.831 164 A HN 0.563 nan 8.150 nan 0.000 0.450 165 F N 0.725 120.652 119.950 -0.037 0.000 2.091 165 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 165 F C 1.986 177.795 175.800 0.015 0.000 1.103 165 F CA 2.149 60.147 58.000 -0.003 0.000 1.228 165 F CB -0.311 38.695 39.000 0.011 0.000 0.984 165 F HN 0.226 nan 8.300 nan 0.000 0.477 166 I N 0.151 120.744 120.570 0.037 0.000 2.202 166 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 166 I C 2.487 178.539 176.117 -0.108 0.000 1.091 166 I CA 1.802 63.068 61.300 -0.056 0.000 1.368 166 I CB -0.803 37.227 38.000 0.050 0.000 1.058 166 I HN 0.224 nan 8.210 nan 0.000 0.410 167 E N 0.614 120.764 120.200 -0.083 0.000 2.160 167 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 167 E C 1.891 178.441 176.600 -0.084 0.000 0.991 167 E CA 1.172 57.524 56.400 -0.079 0.000 0.810 167 E CB 0.013 29.664 29.700 -0.082 0.000 0.742 167 E HN 0.265 nan 8.360 nan 0.000 0.466 168 S N -0.180 115.454 115.700 -0.110 0.000 2.881 168 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 168 S C -0.505 174.024 174.600 -0.118 0.000 0.965 168 S CA 0.379 58.512 58.200 -0.111 0.000 0.998 168 S CB -0.143 62.992 63.200 -0.109 0.000 0.795 168 S HN 0.128 nan 8.310 nan 0.000 0.518 169 T N 1.681 116.190 114.554 -0.076 0.000 3.201 169 T HA 0.311 4.661 4.350 -0.000 0.000 0.338 169 T C -1.120 173.744 174.700 0.275 0.000 1.095 169 T CA -0.513 61.635 62.100 0.080 0.000 1.426 169 T CB 0.156 68.970 68.868 -0.089 0.000 0.956 169 T HN 0.254 nan 8.240 nan 0.000 0.551 170 Y N 0.466 120.711 120.300 -0.092 0.000 4.729 170 Y HA -0.242 4.308 4.550 -0.000 0.000 0.239 170 Y C 0.447 176.305 175.900 -0.070 0.000 1.043 170 Y CA 0.933 58.990 58.100 -0.072 0.000 2.045 170 Y CB -2.393 36.030 38.460 -0.062 0.000 1.599 170 Y HN 0.872 nan 8.280 nan 0.000 0.655 171 D N -3.506 116.909 120.400 0.025 0.000 2.809 171 D HA 0.627 5.267 4.640 -0.000 0.000 0.336 171 D C -0.792 175.484 176.300 -0.040 0.000 1.367 171 D CA -0.586 53.406 54.000 -0.014 0.000 0.815 171 D CB 0.863 41.654 40.800 -0.017 0.000 1.381 171 D HN -0.073 nan 8.370 nan 0.000 0.471 172 V N -0.766 119.122 119.914 -0.044 0.000 3.211 172 V HA 0.662 4.782 4.120 -0.000 0.000 0.319 172 V C 0.519 176.583 176.094 -0.051 0.000 1.096 172 V CA -0.654 61.617 62.300 -0.048 0.000 1.029 172 V CB 1.131 32.930 31.823 -0.041 0.000 1.137 172 V HN 0.850 nan 8.190 nan 0.000 0.453 173 E N -0.157 120.012 120.200 -0.051 0.000 2.664 173 E HA 0.713 5.062 4.350 -0.000 0.000 0.245 173 E C -0.596 175.987 176.600 -0.028 0.000 1.016 173 E CA -0.852 55.518 56.400 -0.050 0.000 0.963 173 E CB 1.234 30.883 29.700 -0.084 0.000 1.360 173 E HN 0.368 nan 8.360 nan 0.000 0.472 174 V N 0.000 119.902 119.914 -0.019 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 174 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556