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 2zte_1_A DATA FIRST_RESID -1 DATA SEQUENCE EFMIASVRGE VLEVALDHVV IEAAGVGYRV NATPATLATL RQGTEARLIT DATA SEQUENCE AMIVREDSMT LYGFPDGETR DLFLTLLSVS GVGPRLAMAA LAVHDAPALR DATA SEQUENCE QVLADGNVAA LTRVPGIGKR GAERMVLELR DKV 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 -1 E HA 0.000 nan 4.350 nan 0.000 0.291 -1 E C 0.000 176.614 176.600 0.023 0.000 1.382 -1 E CA 0.000 56.408 56.400 0.014 0.000 0.976 -1 E CB 0.000 29.705 29.700 0.009 0.000 0.812 0 F N -0.228 119.741 119.950 0.031 0.000 2.678 0 F HA 0.667 5.195 4.527 0.002 0.000 0.291 0 F C 2.265 178.089 175.800 0.040 0.000 1.123 0 F CA 1.505 59.532 58.000 0.045 0.000 1.395 0 F CB 0.311 39.350 39.000 0.065 0.000 1.121 0 F HN 0.880 nan 8.300 nan 0.000 0.592 1 M N -1.571 118.045 119.600 0.027 0.000 2.828 1 M HA -0.262 4.219 4.480 0.002 0.000 0.155 1 M C -0.433 175.870 176.300 0.005 0.000 0.686 1 M CA 2.037 57.347 55.300 0.018 0.000 0.593 1 M CB -1.497 31.114 32.600 0.019 0.000 2.171 1 M HN 0.194 nan 8.290 nan 0.000 0.262 2 I N 0.816 121.387 120.570 0.002 0.000 2.355 2 I HA 0.434 4.605 4.170 0.002 0.000 0.288 2 I C 0.686 176.797 176.117 -0.009 0.000 0.999 2 I CA 0.343 61.625 61.300 -0.031 0.000 1.163 2 I CB 1.620 39.573 38.000 -0.078 0.000 1.316 2 I HN 0.445 nan 8.210 nan 0.000 0.454 3 A N 4.521 127.335 122.820 -0.010 0.000 2.419 3 A HA 0.374 4.695 4.320 0.002 0.000 0.233 3 A C 0.420 178.011 177.584 0.011 0.000 1.217 3 A CA 0.235 52.283 52.037 0.020 0.000 0.944 3 A CB 0.314 19.329 19.000 0.025 0.000 1.025 3 A HN 0.641 nan 8.150 nan 0.000 0.524 4 S N -1.292 114.391 115.700 -0.028 0.000 2.552 4 S HA 0.593 5.065 4.470 0.002 0.000 0.272 4 S C -1.560 172.990 174.600 -0.083 0.000 1.150 4 S CA -0.451 57.729 58.200 -0.033 0.000 0.849 4 S CB 1.424 64.617 63.200 -0.012 0.000 1.113 4 S HN 0.588 nan 8.310 nan 0.000 0.458 5 V N 2.439 122.303 119.914 -0.085 0.000 2.612 5 V HA 0.666 4.787 4.120 0.002 0.000 0.301 5 V C -0.320 175.748 176.094 -0.042 0.000 1.059 5 V CA -0.580 61.650 62.300 -0.117 0.000 0.886 5 V CB 1.702 33.414 31.823 -0.185 0.000 1.007 5 V HN 0.996 nan 8.190 nan 0.000 0.426 6 R N 2.587 123.078 120.500 -0.015 0.000 2.534 6 R HA 0.828 5.169 4.340 0.002 0.000 0.301 6 R C -0.099 176.220 176.300 0.031 0.000 0.961 6 R CA 0.157 56.262 56.100 0.008 0.000 0.871 6 R CB 2.120 32.422 30.300 0.004 0.000 1.170 6 R HN 1.035 nan 8.270 nan 0.000 0.446 7 G N 1.943 110.762 108.800 0.031 0.000 2.325 7 G HA2 -0.002 3.959 3.960 0.002 0.000 0.295 7 G HA3 -0.002 3.959 3.960 0.002 0.000 0.295 7 G C -1.689 173.227 174.900 0.027 0.000 1.274 7 G CA -0.800 44.322 45.100 0.037 0.000 0.857 7 G HN 0.533 nan 8.290 nan 0.000 0.499 8 E N 0.015 120.230 120.200 0.024 0.000 2.316 8 E HA 0.371 4.723 4.350 0.002 0.000 0.275 8 E C -0.182 176.428 176.600 0.016 0.000 1.029 8 E CA -0.387 56.023 56.400 0.015 0.000 0.871 8 E CB 1.171 30.878 29.700 0.010 0.000 1.022 8 E HN 0.210 nan 8.360 nan 0.000 0.418 9 V N 7.555 127.475 119.914 0.010 0.000 2.421 9 V HA -0.049 4.072 4.120 0.002 0.000 0.271 9 V C 1.403 177.500 176.094 0.006 0.000 1.031 9 V CA 0.252 62.557 62.300 0.008 0.000 1.032 9 V CB 0.416 32.239 31.823 0.000 0.000 1.009 9 V HN 0.773 nan 8.190 nan 0.000 0.477 10 L N 3.935 125.164 121.223 0.010 0.000 2.068 10 L HA 0.150 4.491 4.340 0.002 0.000 0.204 10 L C 0.973 177.846 176.870 0.006 0.000 1.076 10 L CA 0.983 55.827 54.840 0.006 0.000 0.753 10 L CB -0.007 42.054 42.059 0.004 0.000 0.910 10 L HN 0.831 nan 8.230 nan 0.000 0.439 11 E N -0.588 119.620 120.200 0.013 0.000 2.343 11 E HA 0.490 4.841 4.350 0.002 0.000 0.278 11 E C -1.370 175.218 176.600 -0.020 0.000 0.910 11 E CA -0.772 55.630 56.400 0.004 0.000 0.757 11 E CB 2.301 32.017 29.700 0.026 0.000 1.218 11 E HN -0.179 nan 8.360 nan 0.000 0.435 12 V N 1.883 121.760 119.914 -0.061 0.000 2.325 12 V HA 0.701 4.823 4.120 0.002 0.000 0.280 12 V C 0.213 176.195 176.094 -0.185 0.000 1.016 12 V CA -0.189 62.042 62.300 -0.115 0.000 0.818 12 V CB 0.221 31.996 31.823 -0.080 0.000 1.019 12 V HN 0.887 nan 8.190 nan 0.000 0.434 13 A N 4.456 127.047 122.820 -0.381 0.000 2.336 13 A HA 0.831 5.153 4.320 0.002 0.000 0.291 13 A C 0.756 178.140 177.584 -0.333 0.000 1.266 13 A CA -0.587 51.205 52.037 -0.409 0.000 0.891 13 A CB 0.714 19.264 19.000 -0.750 0.000 1.366 13 A HN 0.784 nan 8.150 nan 0.000 0.507 14 L N -0.783 120.301 121.223 -0.231 0.000 2.592 14 L HA 0.167 4.508 4.340 0.002 0.000 0.227 14 L C 0.441 177.255 176.870 -0.095 0.000 1.127 14 L CA 0.693 55.455 54.840 -0.130 0.000 0.884 14 L CB -0.406 41.607 42.059 -0.077 0.000 1.065 14 L HN 0.813 nan 8.230 nan 0.000 0.457 15 D N -1.943 118.392 120.400 -0.108 0.000 2.500 15 D HA 0.037 4.678 4.640 0.002 0.000 0.218 15 D C 0.590 176.893 176.300 0.005 0.000 1.140 15 D CA 0.065 54.054 54.000 -0.018 0.000 0.830 15 D CB 0.259 41.090 40.800 0.052 0.000 1.055 15 D HN 0.433 nan 8.370 nan 0.000 0.512 16 H N -2.287 116.738 119.070 -0.075 0.000 2.918 16 H HA 0.682 5.240 4.556 0.002 0.000 0.303 16 H C -1.821 173.460 175.328 -0.079 0.000 1.380 16 H CA -1.033 54.955 56.048 -0.099 0.000 1.134 16 H CB 1.512 31.213 29.762 -0.103 0.000 1.842 16 H HN -0.058 nan 8.280 nan 0.000 0.533 17 V N 0.714 120.721 119.914 0.154 0.000 3.120 17 V HA 0.460 4.581 4.120 0.002 0.000 0.303 17 V C -1.503 174.682 176.094 0.152 0.000 1.238 17 V CA -0.613 61.748 62.300 0.102 0.000 1.008 17 V CB 2.151 33.970 31.823 -0.007 0.000 1.064 17 V HN 0.659 nan 8.190 nan 0.000 0.434 18 V N 6.720 126.703 119.914 0.114 0.000 2.370 18 V HA 0.548 4.669 4.120 0.002 0.000 0.283 18 V C -0.129 175.996 176.094 0.051 0.000 1.023 18 V CA -0.344 61.999 62.300 0.071 0.000 0.857 18 V CB 1.395 33.248 31.823 0.050 0.000 0.985 18 V HN 0.652 nan 8.190 nan 0.000 0.443 19 I N 4.051 124.665 120.570 0.072 0.000 2.354 19 I HA 0.378 4.550 4.170 0.002 0.000 0.286 19 I C 0.237 176.419 176.117 0.109 0.000 1.007 19 I CA -0.459 60.886 61.300 0.076 0.000 1.167 19 I CB 1.715 39.756 38.000 0.068 0.000 1.320 19 I HN 0.663 nan 8.210 nan 0.000 0.458 20 E N 5.785 126.020 120.200 0.059 0.000 2.217 20 E HA 0.409 4.760 4.350 0.002 0.000 0.279 20 E C -0.424 176.226 176.600 0.084 0.000 1.068 20 E CA -0.333 56.091 56.400 0.041 0.000 0.882 20 E CB 0.876 30.581 29.700 0.007 0.000 1.039 20 E HN 0.727 nan 8.360 nan 0.000 0.418 21 A N 4.416 127.322 122.820 0.144 0.000 2.644 21 A HA 0.596 4.917 4.320 0.002 0.000 0.343 21 A C 0.238 177.895 177.584 0.120 0.000 1.324 21 A CA 0.014 52.153 52.037 0.171 0.000 0.846 21 A CB 0.141 19.324 19.000 0.305 0.000 1.128 21 A HN 1.212 nan 8.150 nan 0.000 0.484 22 A N 1.029 123.885 122.820 0.060 0.000 2.971 22 A HA 0.303 4.624 4.320 0.002 0.000 0.280 22 A C 1.878 179.467 177.584 0.009 0.000 1.430 22 A CA 1.457 53.516 52.037 0.037 0.000 0.749 22 A CB -1.631 17.400 19.000 0.052 0.000 1.038 22 A HN 2.939 nan 8.150 nan 0.000 0.510 23 G N -3.089 105.706 108.800 -0.009 0.000 2.336 23 G HA2 -0.079 3.882 3.960 0.002 0.000 0.233 23 G HA3 -0.079 3.882 3.960 0.002 0.000 0.233 23 G C 0.582 175.435 174.900 -0.078 0.000 1.053 23 G CA 0.331 45.411 45.100 -0.034 0.000 0.625 23 G HN 1.906 nan 8.290 nan 0.000 0.511 24 V N 2.597 122.440 119.914 -0.118 0.000 2.408 24 V HA 0.572 4.694 4.120 0.002 0.000 0.267 24 V C 1.228 177.104 176.094 -0.364 0.000 1.047 24 V CA 0.191 62.319 62.300 -0.286 0.000 0.937 24 V CB 1.034 32.589 31.823 -0.447 0.000 0.999 24 V HN 0.871 nan 8.190 nan 0.000 0.472 25 G N 4.801 113.426 108.800 -0.292 0.000 2.396 25 G HA2 0.351 4.313 3.960 0.002 0.000 0.292 25 G HA3 0.351 4.313 3.960 0.002 0.000 0.292 25 G C -0.762 173.973 174.900 -0.275 0.000 1.106 25 G CA -0.093 44.888 45.100 -0.199 0.000 1.055 25 G HN 0.553 nan 8.290 nan 0.000 0.424 26 Y N 1.064 121.347 120.300 -0.028 0.000 2.308 26 Y HA 0.371 4.921 4.550 0.000 0.000 0.329 26 Y C 0.958 176.827 175.900 -0.053 0.000 1.111 26 Y CA -0.623 57.453 58.100 -0.040 0.000 1.179 26 Y CB 1.475 39.914 38.460 -0.034 0.000 1.201 26 Y HN 0.517 nan 8.280 nan 0.000 0.483 27 R N 3.729 124.280 120.500 0.085 0.000 2.246 27 R HA 0.615 4.957 4.340 0.002 0.000 0.332 27 R C -1.597 174.669 176.300 -0.056 0.000 0.974 27 R CA -0.614 55.473 56.100 -0.021 0.000 0.837 27 R CB 0.340 30.559 30.300 -0.135 0.000 1.145 27 R HN 0.589 nan 8.270 nan 0.000 0.467 28 V N 1.397 121.275 119.914 -0.059 0.000 2.769 28 V HA 0.620 4.742 4.120 0.002 0.000 0.312 28 V C -0.810 175.186 176.094 -0.163 0.000 1.058 28 V CA -1.207 61.002 62.300 -0.151 0.000 0.952 28 V CB 1.993 33.729 31.823 -0.144 0.000 1.019 28 V HN 0.690 nan 8.190 nan 0.000 0.445 29 N N 1.618 120.135 118.700 -0.304 0.000 2.430 29 N HA 0.913 5.655 4.740 0.002 0.000 0.298 29 N C -0.312 175.020 175.510 -0.297 0.000 1.130 29 N CA -0.056 52.850 53.050 -0.241 0.000 0.894 29 N CB 1.964 40.260 38.487 -0.318 0.000 1.209 29 N HN 1.306 nan 8.380 nan 0.000 0.503 30 A N -0.397 122.303 122.820 -0.199 0.000 2.599 30 A HA 0.654 4.975 4.320 0.002 0.000 0.290 30 A C -0.634 176.899 177.584 -0.085 0.000 1.101 30 A CA -0.830 51.071 52.037 -0.227 0.000 0.674 30 A CB 0.221 19.067 19.000 -0.257 0.000 1.277 30 A HN 0.587 nan 8.150 nan 0.000 0.419 31 T N 0.239 114.777 114.554 -0.026 0.000 2.930 31 T HA 0.369 4.720 4.350 0.002 0.000 0.306 31 T C -1.828 172.872 174.700 0.000 0.000 1.045 31 T CA -0.770 61.346 62.100 0.026 0.000 1.134 31 T CB 0.444 69.359 68.868 0.079 0.000 0.961 31 T HN 0.303 nan 8.240 nan 0.000 0.545 32 P HA -0.260 nan 4.420 nan 0.000 0.218 32 P C 1.743 179.038 177.300 -0.008 0.000 1.154 32 P CA 1.920 65.013 63.100 -0.013 0.000 0.872 32 P CB -0.347 31.350 31.700 -0.006 0.000 0.790 33 A N -0.592 122.232 122.820 0.007 0.000 1.859 33 A HA -0.283 4.038 4.320 0.002 0.000 0.218 33 A C 2.307 179.896 177.584 0.008 0.000 1.209 33 A CA 3.319 55.362 52.037 0.011 0.000 0.639 33 A CB -1.981 17.034 19.000 0.026 0.000 0.835 33 A HN 0.232 nan 8.150 nan 0.000 0.450 34 T N 0.693 115.256 114.554 0.015 0.000 2.624 34 T HA -0.238 4.114 4.350 0.002 0.000 0.268 34 T C 1.829 176.518 174.700 -0.018 0.000 1.041 34 T CA 1.784 63.886 62.100 0.005 0.000 1.159 34 T CB -0.707 68.156 68.868 -0.009 0.000 0.863 34 T HN 0.352 nan 8.240 nan 0.000 0.434 35 L N 1.027 122.230 121.223 -0.034 0.000 1.978 35 L HA -0.252 4.090 4.340 0.002 0.000 0.218 35 L C 3.088 179.938 176.870 -0.035 0.000 1.075 35 L CA 1.638 56.450 54.840 -0.046 0.000 0.767 35 L CB -0.986 41.036 42.059 -0.061 0.000 0.890 35 L HN 0.312 nan 8.230 nan 0.000 0.434 36 A N 0.225 123.029 122.820 -0.026 0.000 1.894 36 A HA -0.358 3.964 4.320 0.002 0.000 0.220 36 A C 2.264 179.839 177.584 -0.016 0.000 1.237 36 A CA 3.093 55.118 52.037 -0.020 0.000 0.660 36 A CB -1.542 17.450 19.000 -0.012 0.000 0.835 36 A HN 0.590 nan 8.150 nan 0.000 0.461 37 T N -2.261 112.287 114.554 -0.011 0.000 3.228 37 T HA 0.310 4.662 4.350 0.002 0.000 0.261 37 T C 0.335 175.029 174.700 -0.010 0.000 1.171 37 T CA 0.334 62.430 62.100 -0.007 0.000 1.056 37 T CB -0.693 68.175 68.868 -0.001 0.000 0.938 37 T HN 0.267 nan 8.240 nan 0.000 0.539 38 L N 1.819 123.033 121.223 -0.017 0.000 2.313 38 L HA 0.575 4.916 4.340 0.002 0.000 0.283 38 L C 0.035 176.894 176.870 -0.019 0.000 1.013 38 L CA -1.092 53.737 54.840 -0.018 0.000 0.816 38 L CB 1.407 43.450 42.059 -0.026 0.000 1.236 38 L HN -0.000 nan 8.230 nan 0.000 0.419 39 R N 2.694 123.185 120.500 -0.014 0.000 2.460 39 R HA 0.309 4.650 4.340 0.002 0.000 0.303 39 R C -0.371 175.922 176.300 -0.012 0.000 0.968 39 R CA -0.716 55.376 56.100 -0.013 0.000 0.889 39 R CB 2.051 32.345 30.300 -0.010 0.000 1.123 39 R HN 0.623 nan 8.270 nan 0.000 0.455 40 Q N 0.242 120.034 119.800 -0.014 0.000 2.474 40 Q HA 0.219 4.560 4.340 0.002 0.000 0.256 40 Q C 0.736 176.732 176.000 -0.007 0.000 1.048 40 Q CA 1.450 57.247 55.803 -0.011 0.000 0.922 40 Q CB 0.476 29.206 28.738 -0.012 0.000 1.288 40 Q HN 0.815 nan 8.270 nan 0.000 0.484 41 G N 1.441 110.239 108.800 -0.004 0.000 2.383 41 G HA2 -0.324 3.637 3.960 0.002 0.000 0.229 41 G HA3 -0.324 3.637 3.960 0.002 0.000 0.229 41 G C 0.186 175.086 174.900 -0.001 0.000 1.089 41 G CA 0.413 45.511 45.100 -0.002 0.000 0.640 41 G HN 1.034 nan 8.290 nan 0.000 0.510 42 T N -0.598 113.955 114.554 -0.001 0.000 2.922 42 T HA 0.643 4.995 4.350 0.002 0.000 0.285 42 T C 0.138 174.839 174.700 0.003 0.000 1.005 42 T CA 0.120 62.221 62.100 0.000 0.000 1.061 42 T CB 2.556 71.423 68.868 -0.001 0.000 1.007 42 T HN 0.434 nan 8.240 nan 0.000 0.502 43 E N 0.231 120.434 120.200 0.004 0.000 2.408 43 E HA 0.471 4.823 4.350 0.002 0.000 0.259 43 E C -0.544 176.060 176.600 0.006 0.000 1.110 43 E CA -0.343 56.061 56.400 0.007 0.000 0.929 43 E CB 0.792 30.497 29.700 0.008 0.000 0.971 43 E HN 0.970 nan 8.360 nan 0.000 0.438 44 A N 3.055 125.879 122.820 0.007 0.000 2.599 44 A HA 0.458 4.780 4.320 0.002 0.000 0.294 44 A C -1.324 176.262 177.584 0.003 0.000 1.055 44 A CA -0.679 51.361 52.037 0.004 0.000 0.683 44 A CB 1.502 20.502 19.000 -0.000 0.000 1.278 44 A HN 0.592 nan 8.150 nan 0.000 0.412 45 R N 1.607 122.108 120.500 0.001 0.000 2.514 45 R HA 0.679 5.021 4.340 0.002 0.000 0.296 45 R C -2.205 174.094 176.300 -0.002 0.000 1.012 45 R CA -0.604 55.496 56.100 -0.001 0.000 0.897 45 R CB 0.994 31.296 30.300 0.003 0.000 1.184 45 R HN 0.553 nan 8.270 nan 0.000 0.440 46 L N 4.876 126.092 121.223 -0.013 0.000 2.329 46 L HA 0.454 4.795 4.340 0.002 0.000 0.279 46 L C -0.298 176.577 176.870 0.008 0.000 1.014 46 L CA -0.778 54.056 54.840 -0.011 0.000 0.814 46 L CB 1.792 43.816 42.059 -0.059 0.000 1.257 46 L HN 0.548 nan 8.230 nan 0.000 0.424 47 I N 2.198 122.804 120.570 0.059 0.000 2.337 47 I HA 0.245 4.417 4.170 0.002 0.000 0.291 47 I C 0.633 176.840 176.117 0.150 0.000 1.046 47 I CA -0.154 61.202 61.300 0.092 0.000 1.324 47 I CB 0.566 38.634 38.000 0.114 0.000 1.409 47 I HN 0.644 nan 8.210 nan 0.000 0.494 48 T N 2.998 117.613 114.554 0.102 0.000 2.895 48 T HA 0.826 5.177 4.350 0.002 0.000 0.283 48 T C -0.183 174.636 174.700 0.199 0.000 1.014 48 T CA -0.871 61.291 62.100 0.103 0.000 1.037 48 T CB 2.138 71.009 68.868 0.004 0.000 1.006 48 T HN 0.652 nan 8.240 nan 0.000 0.468 49 A N 4.041 127.044 122.820 0.304 0.000 2.276 49 A HA 0.678 5.000 4.320 0.002 0.000 0.316 49 A C -0.122 177.646 177.584 0.306 0.000 1.229 49 A CA -0.957 51.285 52.037 0.342 0.000 0.851 49 A CB 0.538 19.873 19.000 0.558 0.000 1.165 49 A HN 1.041 nan 8.150 nan 0.000 0.513 50 M N 3.513 123.239 119.600 0.210 0.000 2.238 50 M HA 0.652 5.134 4.480 0.002 0.000 0.350 50 M C -1.739 174.673 176.300 0.186 0.000 1.138 50 M CA -0.425 54.984 55.300 0.183 0.000 1.040 50 M CB 0.621 33.279 32.600 0.097 0.000 1.639 50 M HN 0.602 nan 8.290 nan 0.000 0.451 51 I N 5.423 126.126 120.570 0.222 0.000 2.439 51 I HA 0.369 4.541 4.170 0.002 0.000 0.283 51 I C -1.166 175.032 176.117 0.134 0.000 1.023 51 I CA -0.711 60.695 61.300 0.177 0.000 1.100 51 I CB 1.984 40.120 38.000 0.227 0.000 1.238 51 I HN 0.395 nan 8.210 nan 0.000 0.445 52 V N 6.943 126.909 119.914 0.086 0.000 2.417 52 V HA 0.623 4.745 4.120 0.002 0.000 0.291 52 V C 0.112 176.236 176.094 0.051 0.000 1.024 52 V CA -0.685 61.654 62.300 0.065 0.000 0.861 52 V CB 1.498 33.350 31.823 0.050 0.000 0.985 52 V HN 0.625 nan 8.190 nan 0.000 0.436 53 R N 2.104 122.633 120.500 0.048 0.000 3.045 53 R HA 0.440 4.781 4.340 0.002 0.000 0.245 53 R C 1.016 177.333 176.300 0.029 0.000 1.333 53 R CA -0.872 55.250 56.100 0.036 0.000 1.036 53 R CB 0.722 31.045 30.300 0.038 0.000 1.340 53 R HN 0.752 nan 8.270 nan 0.000 0.488 54 E N 0.268 120.482 120.200 0.023 0.000 2.265 54 E HA -0.147 4.204 4.350 0.002 0.000 0.196 54 E C -0.404 176.208 176.600 0.019 0.000 0.996 54 E CA 1.206 57.618 56.400 0.019 0.000 0.832 54 E CB 0.300 30.009 29.700 0.015 0.000 0.756 54 E HN 0.285 nan 8.360 nan 0.000 0.491 55 D N -0.306 120.107 120.400 0.023 0.000 2.620 55 D HA 0.110 4.752 4.640 0.002 0.000 0.260 55 D C -0.885 175.429 176.300 0.024 0.000 1.367 55 D CA 0.162 54.175 54.000 0.021 0.000 0.805 55 D CB 1.049 41.860 40.800 0.018 0.000 1.096 55 D HN 0.060 nan 8.370 nan 0.000 0.488 56 S N -0.619 115.099 115.700 0.031 0.000 2.597 56 S HA 0.608 5.079 4.470 0.002 0.000 0.274 56 S C -1.494 173.134 174.600 0.047 0.000 1.132 56 S CA -0.874 57.348 58.200 0.036 0.000 0.835 56 S CB 1.451 64.679 63.200 0.046 0.000 1.092 56 S HN -0.056 nan 8.310 nan 0.000 0.457 57 M N 2.357 121.985 119.600 0.048 0.000 2.122 57 M HA 0.368 4.849 4.480 0.002 0.000 0.269 57 M C -1.199 175.138 176.300 0.061 0.000 0.954 57 M CA -0.355 54.983 55.300 0.064 0.000 0.998 57 M CB 2.212 34.846 32.600 0.055 0.000 1.755 57 M HN 0.761 nan 8.290 nan 0.000 0.459 58 T N 3.393 118.012 114.554 0.107 0.000 2.895 58 T HA 0.703 5.055 4.350 0.002 0.000 0.283 58 T C -0.254 174.486 174.700 0.066 0.000 1.014 58 T CA -0.709 61.417 62.100 0.044 0.000 1.037 58 T CB 1.860 70.757 68.868 0.048 0.000 1.006 58 T HN 0.505 nan 8.240 nan 0.000 0.468 59 L N 2.401 123.541 121.223 -0.138 0.000 2.317 59 L HA 0.536 4.878 4.340 0.002 0.000 0.281 59 L C -1.277 175.378 176.870 -0.359 0.000 1.024 59 L CA -0.964 53.824 54.840 -0.088 0.000 0.810 59 L CB 1.169 43.171 42.059 -0.094 0.000 1.240 59 L HN 0.677 nan 8.230 nan 0.000 0.427 60 Y N 0.710 120.939 120.300 -0.118 0.000 2.350 60 Y HA 0.578 5.129 4.550 0.003 0.000 0.338 60 Y C 0.617 176.138 175.900 -0.631 0.000 0.961 60 Y CA -0.724 57.153 58.100 -0.372 0.000 1.100 60 Y CB 2.181 40.398 38.460 -0.405 0.000 1.179 60 Y HN 0.526 nan 8.280 nan 0.000 0.454 61 G N 2.523 110.844 108.800 -0.799 0.000 2.400 61 G HA2 0.726 4.687 3.960 0.002 0.000 0.333 61 G HA3 0.726 4.687 3.960 0.002 0.000 0.333 61 G C -1.580 172.576 174.900 -1.241 0.000 1.143 61 G CA -0.436 44.205 45.100 -0.765 0.000 0.914 61 G HN 0.381 nan 8.290 nan 0.000 0.480 62 F N 0.138 120.063 119.950 -0.041 0.000 2.685 62 F HA 0.481 5.009 4.527 0.002 0.000 0.315 62 F C -1.869 173.922 175.800 -0.015 0.000 1.126 62 F CA -1.942 56.038 58.000 -0.032 0.000 0.950 62 F CB 2.294 41.276 39.000 -0.030 0.000 1.360 62 F HN 0.301 nan 8.300 nan 0.000 0.469 63 P HA 0.098 nan 4.420 nan 0.000 0.235 63 P C -0.820 176.534 177.300 0.091 0.000 1.177 63 P CA 1.009 64.167 63.100 0.097 0.000 0.785 63 P CB 0.383 32.129 31.700 0.078 0.000 0.885 64 D N -2.869 117.602 120.400 0.118 0.000 2.622 64 D HA 0.216 4.858 4.640 0.002 0.000 0.255 64 D C 0.727 177.072 176.300 0.075 0.000 1.246 64 D CA -0.806 53.240 54.000 0.077 0.000 0.795 64 D CB 0.409 41.236 40.800 0.045 0.000 1.369 64 D HN -0.115 nan 8.370 nan 0.000 0.425 65 G N -0.256 108.575 108.800 0.051 0.000 2.572 65 G HA2 -0.122 3.840 3.960 0.002 0.000 0.216 65 G HA3 -0.122 3.840 3.960 0.002 0.000 0.216 65 G C 0.880 175.776 174.900 -0.007 0.000 1.133 65 G CA 0.413 45.536 45.100 0.038 0.000 0.791 65 G HN 0.419 nan 8.290 nan 0.000 0.538 66 E N 0.436 120.630 120.200 -0.010 0.000 2.150 66 E HA -0.031 4.321 4.350 0.002 0.000 0.193 66 E C 2.611 179.173 176.600 -0.063 0.000 0.985 66 E CA 1.242 57.627 56.400 -0.026 0.000 0.814 66 E CB -0.400 29.293 29.700 -0.013 0.000 0.752 66 E HN 0.299 nan 8.360 nan 0.000 0.466 67 T N 0.145 114.647 114.554 -0.087 0.000 2.770 67 T HA -0.062 4.289 4.350 0.002 0.000 0.258 67 T C 1.821 176.264 174.700 -0.428 0.000 1.039 67 T CA 1.008 62.990 62.100 -0.196 0.000 1.143 67 T CB -0.114 68.664 68.868 -0.150 0.000 0.866 67 T HN 0.117 nan 8.240 nan 0.000 0.428 68 R N 1.208 121.444 120.500 -0.441 0.000 2.103 68 R HA -0.190 4.151 4.340 0.002 0.000 0.242 68 R C 1.700 177.910 176.300 -0.150 0.000 1.142 68 R CA 2.093 57.910 56.100 -0.472 0.000 0.960 68 R CB -0.452 29.912 30.300 0.106 0.000 0.858 68 R HN 0.259 nan 8.270 nan 0.000 0.439 69 D N 0.739 121.092 120.400 -0.078 0.000 2.117 69 D HA -0.176 4.465 4.640 0.002 0.000 0.197 69 D C 1.888 178.153 176.300 -0.059 0.000 0.987 69 D CA 1.084 55.063 54.000 -0.035 0.000 0.829 69 D CB -0.302 40.482 40.800 -0.027 0.000 0.961 69 D HN 0.220 nan 8.370 nan 0.000 0.460 70 L N 0.144 121.314 121.223 -0.088 0.000 2.042 70 L HA -0.146 4.196 4.340 0.002 0.000 0.210 70 L C 2.103 178.930 176.870 -0.073 0.000 1.076 70 L CA 1.456 56.248 54.840 -0.081 0.000 0.749 70 L CB -0.840 41.170 42.059 -0.081 0.000 0.893 70 L HN -0.040 nan 8.230 nan 0.000 0.432 71 F N 0.126 119.914 119.950 -0.270 0.000 2.043 71 F HA -0.305 4.223 4.527 0.003 0.000 0.297 71 F C 2.161 177.881 175.800 -0.134 0.000 1.118 71 F CA 2.276 60.140 58.000 -0.228 0.000 1.202 71 F CB -0.722 38.061 39.000 -0.361 0.000 0.965 71 F HN 0.078 nan 8.300 nan 0.000 0.482 72 L N -0.348 120.753 121.223 -0.203 0.000 2.051 72 L HA -0.327 4.015 4.340 0.002 0.000 0.214 72 L C 2.316 179.025 176.870 -0.269 0.000 1.076 72 L CA 2.085 56.759 54.840 -0.276 0.000 0.758 72 L CB -1.367 40.648 42.059 -0.073 0.000 0.890 72 L HN 0.283 nan 8.230 nan 0.000 0.433 73 T N 0.207 114.652 114.554 -0.180 0.000 2.674 73 T HA -0.184 4.167 4.350 0.002 0.000 0.265 73 T C 1.991 176.588 174.700 -0.170 0.000 1.039 73 T CA 1.152 63.166 62.100 -0.144 0.000 1.150 73 T CB -0.357 68.452 68.868 -0.099 0.000 0.864 73 T HN 0.202 nan 8.240 nan 0.000 0.427 74 L N 0.568 121.675 121.223 -0.193 0.000 2.051 74 L HA -0.154 4.187 4.340 0.002 0.000 0.214 74 L C 2.551 179.295 176.870 -0.210 0.000 1.076 74 L CA 1.410 56.146 54.840 -0.174 0.000 0.758 74 L CB -0.777 41.186 42.059 -0.159 0.000 0.890 74 L HN 0.299 nan 8.230 nan 0.000 0.433 75 L N -0.196 120.828 121.223 -0.331 0.000 2.265 75 L HA -0.170 4.172 4.340 0.002 0.000 0.215 75 L C 2.707 179.465 176.870 -0.187 0.000 1.117 75 L CA 1.331 55.986 54.840 -0.307 0.000 0.782 75 L CB -0.458 41.335 42.059 -0.443 0.000 0.914 75 L HN 0.422 nan 8.230 nan 0.000 0.441 76 S N -1.043 114.560 115.700 -0.161 0.000 2.547 76 S HA -0.010 4.461 4.470 0.002 0.000 0.235 76 S C 0.711 175.261 174.600 -0.084 0.000 0.980 76 S CA -0.193 57.942 58.200 -0.108 0.000 0.941 76 S CB -0.479 62.665 63.200 -0.094 0.000 0.763 76 S HN 0.080 nan 8.310 nan 0.000 0.532 77 V N 2.494 122.355 119.914 -0.088 0.000 2.509 77 V HA 0.304 4.426 4.120 0.002 0.000 0.284 77 V C 0.383 176.443 176.094 -0.056 0.000 1.047 77 V CA -0.681 61.580 62.300 -0.065 0.000 0.952 77 V CB 1.342 33.129 31.823 -0.060 0.000 0.988 77 V HN 0.346 nan 8.190 nan 0.000 0.469 78 S N 3.785 119.460 115.700 -0.042 0.000 2.506 78 S HA 0.383 4.855 4.470 0.002 0.000 0.291 78 S C 1.145 175.728 174.600 -0.029 0.000 1.230 78 S CA 0.681 58.861 58.200 -0.033 0.000 1.107 78 S CB -0.017 63.167 63.200 -0.026 0.000 0.942 78 S HN 1.497 nan 8.310 nan 0.000 0.502 79 G N 2.128 110.911 108.800 -0.028 0.000 2.148 79 G HA2 -0.200 3.761 3.960 0.002 0.000 0.203 79 G HA3 -0.200 3.761 3.960 0.002 0.000 0.203 79 G C -0.118 174.768 174.900 -0.023 0.000 0.993 79 G CA -0.367 44.721 45.100 -0.020 0.000 0.661 79 G HN 0.681 nan 8.290 nan 0.000 0.518 80 V N 1.522 121.412 119.914 -0.039 0.000 2.311 80 V HA 0.715 4.837 4.120 0.002 0.000 0.275 80 V C 1.075 177.134 176.094 -0.059 0.000 1.022 80 V CA 0.010 62.281 62.300 -0.048 0.000 0.830 80 V CB 1.030 32.807 31.823 -0.076 0.000 1.012 80 V HN 0.661 nan 8.190 nan 0.000 0.452 81 G N 5.251 114.035 108.800 -0.026 0.000 2.502 81 G HA2 0.501 4.462 3.960 0.002 0.000 0.305 81 G HA3 0.501 4.462 3.960 0.002 0.000 0.305 81 G C -1.864 173.034 174.900 -0.004 0.000 1.190 81 G CA -1.231 43.860 45.100 -0.014 0.000 0.933 81 G HN 0.501 nan 8.290 nan 0.000 0.503 82 P HA -0.129 nan 4.420 nan 0.000 0.213 82 P C 2.002 179.438 177.300 0.227 0.000 1.170 82 P CA 1.194 64.341 63.100 0.078 0.000 0.902 82 P CB 0.077 31.823 31.700 0.077 0.000 0.789 83 R N -0.995 119.631 120.500 0.210 0.000 2.134 83 R HA -0.211 4.131 4.340 0.002 0.000 0.248 83 R C 2.244 178.644 176.300 0.166 0.000 1.143 83 R CA 1.497 57.712 56.100 0.192 0.000 0.957 83 R CB -1.689 28.691 30.300 0.133 0.000 0.867 83 R HN 0.167 nan 8.270 nan 0.000 0.441 84 L N 0.862 122.159 121.223 0.123 0.000 1.970 84 L HA -0.153 4.188 4.340 0.002 0.000 0.212 84 L C 2.425 179.373 176.870 0.131 0.000 1.071 84 L CA 2.209 57.108 54.840 0.098 0.000 0.751 84 L CB -1.021 41.071 42.059 0.054 0.000 0.889 84 L HN 0.211 nan 8.230 nan 0.000 0.432 85 A N -0.823 122.086 122.820 0.148 0.000 1.917 85 A HA -0.279 4.043 4.320 0.002 0.000 0.219 85 A C 2.229 180.011 177.584 0.330 0.000 1.182 85 A CA 2.418 54.582 52.037 0.211 0.000 0.633 85 A CB -0.624 18.469 19.000 0.155 0.000 0.819 85 A HN 0.551 nan 8.150 nan 0.000 0.448 86 M N -0.611 119.210 119.600 0.367 0.000 2.159 86 M HA -0.132 4.350 4.480 0.002 0.000 0.263 86 M C 2.457 178.869 176.300 0.187 0.000 1.063 86 M CA 1.625 57.090 55.300 0.275 0.000 1.110 86 M CB -1.547 31.204 32.600 0.251 0.000 1.374 86 M HN 0.509 nan 8.290 nan 0.000 0.411 87 A N -0.197 122.716 122.820 0.155 0.000 1.968 87 A HA 0.122 4.444 4.320 0.002 0.000 0.217 87 A C 2.408 180.061 177.584 0.114 0.000 1.169 87 A CA 1.643 53.748 52.037 0.114 0.000 0.638 87 A CB -0.708 18.348 19.000 0.093 0.000 0.812 87 A HN 0.461 nan 8.150 nan 0.000 0.446 88 A N -0.088 122.809 122.820 0.128 0.000 1.898 88 A HA 0.011 4.333 4.320 0.002 0.000 0.216 88 A C 2.090 179.765 177.584 0.151 0.000 1.181 88 A CA 1.446 53.562 52.037 0.131 0.000 0.620 88 A CB -0.524 18.540 19.000 0.106 0.000 0.819 88 A HN 0.463 nan 8.150 nan 0.000 0.442 89 L N -0.858 120.457 121.223 0.153 0.000 2.179 89 L HA -0.046 4.296 4.340 0.002 0.000 0.208 89 L C 2.909 179.851 176.870 0.119 0.000 1.096 89 L CA 0.766 55.693 54.840 0.144 0.000 0.779 89 L CB -0.480 41.678 42.059 0.165 0.000 0.922 89 L HN 0.368 nan 8.230 nan 0.000 0.443 90 A N -0.458 122.428 122.820 0.110 0.000 2.076 90 A HA -0.101 4.221 4.320 0.002 0.000 0.220 90 A C 2.159 179.769 177.584 0.043 0.000 1.160 90 A CA 1.825 53.906 52.037 0.073 0.000 0.653 90 A CB -0.380 18.660 19.000 0.066 0.000 0.801 90 A HN 0.261 nan 8.150 nan 0.000 0.455 91 V N -2.272 117.672 119.914 0.050 0.000 3.307 91 V HA 0.129 4.250 4.120 0.002 0.000 0.244 91 V C 0.240 176.261 176.094 -0.121 0.000 1.196 91 V CA 0.469 62.758 62.300 -0.019 0.000 1.132 91 V CB -0.253 31.579 31.823 0.015 0.000 0.875 91 V HN 0.612 nan 8.190 nan 0.000 0.468 92 H N 1.164 120.253 119.070 0.031 0.000 2.762 92 H HA 0.356 4.913 4.556 0.002 0.000 0.310 92 H C -0.655 174.688 175.328 0.025 0.000 1.004 92 H CA -0.925 55.137 56.048 0.023 0.000 1.267 92 H CB 0.587 30.360 29.762 0.019 0.000 1.437 92 H HN 0.282 nan 8.280 nan 0.000 0.498 93 D N 1.969 122.435 120.400 0.110 0.000 2.370 93 D HA -0.076 4.565 4.640 0.002 0.000 0.235 93 D C 1.318 177.666 176.300 0.080 0.000 1.228 93 D CA 0.429 54.477 54.000 0.079 0.000 0.884 93 D CB 0.884 41.715 40.800 0.052 0.000 1.201 93 D HN 0.613 nan 8.370 nan 0.000 0.456 94 A N 1.829 124.674 122.820 0.042 0.000 1.842 94 A HA -0.145 4.176 4.320 0.002 0.000 0.217 94 A C -0.318 177.276 177.584 0.018 0.000 1.206 94 A CA 1.706 53.752 52.037 0.014 0.000 0.630 94 A CB -1.721 17.270 19.000 -0.016 0.000 0.839 94 A HN 0.453 nan 8.150 nan 0.000 0.447 95 P HA -0.233 nan 4.420 nan 0.000 0.215 95 P C 1.814 179.135 177.300 0.035 0.000 1.163 95 P CA 2.371 65.483 63.100 0.020 0.000 0.894 95 P CB -0.232 31.480 31.700 0.021 0.000 0.791 96 A N -1.039 121.823 122.820 0.070 0.000 1.917 96 A HA -0.231 4.090 4.320 0.002 0.000 0.219 96 A C 2.275 179.923 177.584 0.106 0.000 1.182 96 A CA 1.888 54.005 52.037 0.133 0.000 0.633 96 A CB -1.699 17.424 19.000 0.206 0.000 0.819 96 A HN 0.207 nan 8.150 nan 0.000 0.448 97 L N -0.827 120.429 121.223 0.056 0.000 2.007 97 L HA -0.144 4.197 4.340 0.002 0.000 0.205 97 L C 2.732 179.552 176.870 -0.084 0.000 1.073 97 L CA 1.641 56.434 54.840 -0.079 0.000 0.744 97 L CB -0.357 41.690 42.059 -0.019 0.000 0.898 97 L HN 0.367 nan 8.230 nan 0.000 0.435 98 R N -0.488 119.987 120.500 -0.041 0.000 2.140 98 R HA -0.303 4.038 4.340 0.002 0.000 0.250 98 R C 2.255 178.529 176.300 -0.043 0.000 1.150 98 R CA 2.185 58.261 56.100 -0.040 0.000 0.966 98 R CB -0.633 29.652 30.300 -0.025 0.000 0.869 98 R HN 0.447 nan 8.270 nan 0.000 0.445 99 Q N 0.478 120.258 119.800 -0.033 0.000 2.137 99 Q HA -0.038 4.304 4.340 0.002 0.000 0.198 99 Q C 2.031 178.006 176.000 -0.043 0.000 0.960 99 Q CA 0.991 56.779 55.803 -0.026 0.000 0.847 99 Q CB 0.215 28.950 28.738 -0.005 0.000 0.915 99 Q HN 0.165 nan 8.270 nan 0.000 0.448 100 V N 0.643 120.511 119.914 -0.077 0.000 2.324 100 V HA -0.295 3.826 4.120 0.002 0.000 0.250 100 V C 2.180 178.220 176.094 -0.092 0.000 1.060 100 V CA 1.786 64.020 62.300 -0.110 0.000 1.042 100 V CB -0.533 31.133 31.823 -0.262 0.000 0.650 100 V HN 0.426 nan 8.190 nan 0.000 0.450 101 L N -0.498 120.669 121.223 -0.094 0.000 2.156 101 L HA -0.077 4.265 4.340 0.002 0.000 0.208 101 L C 2.646 179.486 176.870 -0.050 0.000 1.095 101 L CA 1.211 56.008 54.840 -0.072 0.000 0.770 101 L CB -0.667 41.349 42.059 -0.072 0.000 0.914 101 L HN 0.372 nan 8.230 nan 0.000 0.439 102 A N 0.043 122.838 122.820 -0.043 0.000 1.872 102 A HA -0.197 4.124 4.320 0.002 0.000 0.214 102 A C 1.807 179.375 177.584 -0.027 0.000 1.187 102 A CA 1.767 53.785 52.037 -0.031 0.000 0.614 102 A CB -0.458 18.527 19.000 -0.025 0.000 0.826 102 A HN 0.307 nan 8.150 nan 0.000 0.442 103 D N -0.888 119.496 120.400 -0.027 0.000 2.264 103 D HA 0.168 4.809 4.640 0.002 0.000 0.208 103 D C 1.405 177.692 176.300 -0.022 0.000 0.966 103 D CA 1.346 55.333 54.000 -0.021 0.000 0.864 103 D CB -0.334 40.456 40.800 -0.017 0.000 0.933 103 D HN 0.676 nan 8.370 nan 0.000 0.499 104 G N 1.229 110.011 108.800 -0.030 0.000 2.160 104 G HA2 -0.322 3.639 3.960 0.002 0.000 0.244 104 G HA3 -0.322 3.639 3.960 0.002 0.000 0.244 104 G C 0.280 175.164 174.900 -0.027 0.000 1.022 104 G CA 0.020 45.103 45.100 -0.028 0.000 0.741 104 G HN 0.307 nan 8.290 nan 0.000 0.508 105 N N 0.692 119.372 118.700 -0.033 0.000 2.892 105 N HA 0.290 5.032 4.740 0.002 0.000 0.300 105 N C 1.786 177.281 175.510 -0.024 0.000 1.211 105 N CA 0.557 53.593 53.050 -0.024 0.000 1.158 105 N CB 0.215 38.690 38.487 -0.020 0.000 1.455 105 N HN 0.189 nan 8.380 nan 0.000 0.524 106 V N 2.241 122.145 119.914 -0.016 0.000 2.252 106 V HA -0.352 3.770 4.120 0.002 0.000 0.249 106 V C 2.409 178.505 176.094 0.004 0.000 1.056 106 V CA 2.245 64.538 62.300 -0.011 0.000 1.022 106 V CB -1.184 30.635 31.823 -0.007 0.000 0.641 106 V HN 0.668 nan 8.190 nan 0.000 0.445 107 A N 0.119 122.945 122.820 0.011 0.000 1.896 107 A HA -0.320 4.002 4.320 0.002 0.000 0.220 107 A C 2.456 180.067 177.584 0.045 0.000 1.206 107 A CA 3.158 55.210 52.037 0.024 0.000 0.647 107 A CB -1.160 17.854 19.000 0.023 0.000 0.828 107 A HN 0.695 nan 8.150 nan 0.000 0.455 108 A N -0.404 122.449 122.820 0.055 0.000 1.849 108 A HA -0.152 4.170 4.320 0.002 0.000 0.217 108 A C 2.200 179.878 177.584 0.156 0.000 1.202 108 A CA 1.789 53.903 52.037 0.128 0.000 0.629 108 A CB -0.897 18.165 19.000 0.103 0.000 0.834 108 A HN 0.547 nan 8.150 nan 0.000 0.447 109 L N -0.575 120.669 121.223 0.035 0.000 2.081 109 L HA -0.209 4.133 4.340 0.002 0.000 0.212 109 L C 2.678 179.586 176.870 0.062 0.000 1.080 109 L CA 1.803 56.657 54.840 0.023 0.000 0.754 109 L CB -1.103 40.936 42.059 -0.032 0.000 0.893 109 L HN 0.397 nan 8.230 nan 0.000 0.433 110 T N -0.875 113.708 114.554 0.048 0.000 2.897 110 T HA -0.184 4.167 4.350 0.002 0.000 0.271 110 T C 1.801 176.530 174.700 0.048 0.000 1.084 110 T CA 1.042 63.166 62.100 0.039 0.000 1.123 110 T CB -0.249 68.636 68.868 0.028 0.000 0.865 110 T HN 0.293 nan 8.240 nan 0.000 0.496 111 R N 0.676 121.217 120.500 0.068 0.000 2.339 111 R HA 0.118 4.459 4.340 0.002 0.000 0.199 111 R C 0.091 176.426 176.300 0.059 0.000 1.018 111 R CA -0.003 56.131 56.100 0.057 0.000 1.036 111 R CB -0.083 30.250 30.300 0.056 0.000 0.899 111 R HN 0.227 nan 8.270 nan 0.000 0.473 112 V N 2.383 122.342 119.914 0.075 0.000 2.546 112 V HA 0.183 4.304 4.120 0.002 0.000 0.284 112 V C -2.099 174.026 176.094 0.051 0.000 1.050 112 V CA -2.190 60.154 62.300 0.073 0.000 0.981 112 V CB 1.393 33.270 31.823 0.090 0.000 0.990 112 V HN -0.031 nan 8.190 nan 0.000 0.474 113 P HA 0.283 nan 4.420 nan 0.000 0.265 113 P C 0.765 178.089 177.300 0.039 0.000 1.222 113 P CA 0.999 64.122 63.100 0.039 0.000 0.767 113 P CB 0.433 32.156 31.700 0.038 0.000 0.801 114 G N 3.030 111.849 108.800 0.032 0.000 2.163 114 G HA2 -0.179 3.783 3.960 0.002 0.000 0.213 114 G HA3 -0.179 3.783 3.960 0.002 0.000 0.213 114 G C -0.041 174.874 174.900 0.024 0.000 0.991 114 G CA -0.540 44.577 45.100 0.028 0.000 0.653 114 G HN 0.490 nan 8.290 nan 0.000 0.518 115 I N 2.073 122.658 120.570 0.025 0.000 2.464 115 I HA 0.503 4.675 4.170 0.002 0.000 0.277 115 I C 1.228 177.355 176.117 0.016 0.000 1.040 115 I CA -0.480 60.832 61.300 0.020 0.000 1.153 115 I CB 1.042 39.056 38.000 0.022 0.000 1.274 115 I HN 0.139 nan 8.210 nan 0.000 0.469 116 G N 3.140 111.947 108.800 0.012 0.000 2.570 116 G HA2 0.314 4.276 3.960 0.002 0.000 0.276 116 G HA3 0.314 4.276 3.960 0.002 0.000 0.276 116 G C 1.068 175.972 174.900 0.007 0.000 1.346 116 G CA 0.392 45.498 45.100 0.010 0.000 1.034 116 G HN 0.588 nan 8.290 nan 0.000 0.512 117 K N -0.508 119.895 120.400 0.005 0.000 1.991 117 K HA -0.148 4.173 4.320 0.002 0.000 0.212 117 K C 2.509 179.109 176.600 -0.001 0.000 1.049 117 K CA 2.140 58.428 56.287 0.002 0.000 0.932 117 K CB -0.901 31.600 32.500 0.002 0.000 0.717 117 K HN 0.563 nan 8.250 nan 0.000 0.441 118 R N -0.517 119.982 120.500 -0.001 0.000 2.096 118 R HA -0.071 4.270 4.340 0.002 0.000 0.240 118 R C 2.839 179.135 176.300 -0.006 0.000 1.139 118 R CA 1.644 57.742 56.100 -0.003 0.000 0.952 118 R CB -0.915 29.383 30.300 -0.003 0.000 0.854 118 R HN 0.589 nan 8.270 nan 0.000 0.436 119 G N 0.434 109.232 108.800 -0.004 0.000 2.453 119 G HA2 -0.293 3.669 3.960 0.002 0.000 0.215 119 G HA3 -0.293 3.669 3.960 0.002 0.000 0.215 119 G C 1.580 176.474 174.900 -0.010 0.000 1.201 119 G CA 0.868 45.964 45.100 -0.006 0.000 0.784 119 G HN 0.431 nan 8.290 nan 0.000 0.545 120 A N 0.920 123.736 122.820 -0.007 0.000 1.971 120 A HA -0.180 4.141 4.320 0.002 0.000 0.222 120 A C 2.186 179.759 177.584 -0.019 0.000 1.182 120 A CA 2.271 54.300 52.037 -0.013 0.000 0.649 120 A CB -0.471 18.524 19.000 -0.007 0.000 0.818 120 A HN 0.544 nan 8.150 nan 0.000 0.458 121 E N -1.410 118.781 120.200 -0.015 0.000 2.230 121 E HA -0.065 4.287 4.350 0.002 0.000 0.192 121 E C 2.251 178.840 176.600 -0.019 0.000 0.987 121 E CA 0.402 56.792 56.400 -0.017 0.000 0.841 121 E CB -0.113 29.580 29.700 -0.012 0.000 0.783 121 E HN 0.574 nan 8.360 nan 0.000 0.481 122 R N 0.644 121.132 120.500 -0.019 0.000 2.096 122 R HA -0.110 4.232 4.340 0.002 0.000 0.235 122 R C 2.220 178.504 176.300 -0.027 0.000 1.127 122 R CA 1.249 57.337 56.100 -0.021 0.000 0.968 122 R CB -0.023 30.265 30.300 -0.020 0.000 0.861 122 R HN 0.172 nan 8.270 nan 0.000 0.440 123 M N -0.462 119.120 119.600 -0.030 0.000 2.066 123 M HA -0.187 4.294 4.480 0.002 0.000 0.259 123 M C 2.248 178.525 176.300 -0.038 0.000 1.074 123 M CA 1.643 56.921 55.300 -0.038 0.000 1.114 123 M CB -0.342 32.234 32.600 -0.041 0.000 1.306 123 M HN -0.025 nan 8.290 nan 0.000 0.411 124 V N 0.846 120.738 119.914 -0.037 0.000 2.439 124 V HA -0.266 3.856 4.120 0.002 0.000 0.253 124 V C 2.341 178.417 176.094 -0.030 0.000 1.074 124 V CA 1.712 63.990 62.300 -0.036 0.000 1.076 124 V CB -0.992 30.812 31.823 -0.032 0.000 0.664 124 V HN 0.435 nan 8.190 nan 0.000 0.461 125 L N 0.477 121.684 121.223 -0.027 0.000 2.044 125 L HA -0.067 4.275 4.340 0.002 0.000 0.205 125 L C 2.304 179.159 176.870 -0.025 0.000 1.075 125 L CA 1.870 56.696 54.840 -0.023 0.000 0.747 125 L CB -0.719 41.328 42.059 -0.020 0.000 0.903 125 L HN 0.385 nan 8.230 nan 0.000 0.435 126 E N -0.921 119.262 120.200 -0.029 0.000 2.442 126 E HA -0.002 4.350 4.350 0.002 0.000 0.195 126 E C 1.802 178.382 176.600 -0.034 0.000 1.030 126 E CA 0.651 57.032 56.400 -0.031 0.000 0.869 126 E CB 0.177 29.857 29.700 -0.033 0.000 0.857 126 E HN 0.506 nan 8.360 nan 0.000 0.505 127 L N -0.472 120.729 121.223 -0.037 0.000 2.749 127 L HA 0.214 4.556 4.340 0.002 0.000 0.242 127 L C 2.308 179.156 176.870 -0.037 0.000 1.103 127 L CA -0.207 54.609 54.840 -0.041 0.000 0.906 127 L CB 0.091 42.121 42.059 -0.048 0.000 1.228 127 L HN -0.061 nan 8.230 nan 0.000 0.517 128 R N 1.509 121.989 120.500 -0.033 0.000 2.112 128 R HA -0.256 4.085 4.340 0.002 0.000 0.242 128 R C 1.997 178.281 176.300 -0.027 0.000 1.137 128 R CA 2.703 58.785 56.100 -0.030 0.000 0.944 128 R CB -0.484 29.801 30.300 -0.026 0.000 0.857 128 R HN 0.495 nan 8.270 nan 0.000 0.435 129 D N 0.455 120.840 120.400 -0.025 0.000 2.144 129 D HA -0.135 4.507 4.640 0.002 0.000 0.200 129 D C 1.802 178.088 176.300 -0.024 0.000 0.978 129 D CA 1.423 55.410 54.000 -0.022 0.000 0.833 129 D CB -0.288 40.500 40.800 -0.020 0.000 0.961 129 D HN 0.403 nan 8.370 nan 0.000 0.470 130 K N -0.617 119.767 120.400 -0.028 0.000 2.439 130 K HA 0.146 4.467 4.320 0.002 0.000 0.197 130 K C 0.661 177.242 176.600 -0.032 0.000 1.041 130 K CA 0.003 56.272 56.287 -0.030 0.000 0.970 130 K CB 0.501 32.980 32.500 -0.036 0.000 0.773 130 K HN 0.329 nan 8.250 nan 0.000 0.479 131 V N 0.000 119.895 119.914 -0.032 0.000 2.409 131 V HA 0.000 4.121 4.120 0.002 0.000 0.244 131 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 131 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 131 V HN 0.000 nan 8.190 nan 0.000 0.556