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 2ch6_1_B DATA FIRST_RESID 6 DATA SEQUENCE GGVEGGGTRS EVLXXXXXXX XXXXADGLST NHXXIGTDKC VERINEMXXX DATA SEQUENCE XXXXXGVDPL VPLRSLGLSL SGGXXEDAGR ILIEELRDRF PYLSESYLIT DATA SEQUENCE TDAAGSIATA TPDGGVVLIS GTGSNCRLIN PDGSESGCGG WGHMMGDEGS DATA SEQUENCE AYWIAHQAVK IVFDSIDNLE AAPHDIGYVK QAMFHYFQVP DRLGILTHLY DATA SEQUENCE RDFDKCRFAG FCRKIAEGAQ QGDPLSRYIF RKAGEMLGRH IVAVLPEIDP DATA SEQUENCE VLFQGKIGLP ILCVGSVWKS WELLKEGFLL ALTQGREIQA QNFFSSFTLM DATA SEQUENCE KLRHSSALGG ASLGARHXXX XXXMDYSANA IAFYSYTFS 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.876 174.900 -0.039 0.000 0.946 6 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 7 G N -0.894 107.888 108.800 -0.031 0.000 2.574 7 G HA2 0.777 4.737 3.960 0.000 0.000 0.299 7 G HA3 0.777 4.737 3.960 0.000 0.000 0.299 7 G C -1.303 173.585 174.900 -0.020 0.000 1.298 7 G CA -0.736 44.348 45.100 -0.027 0.000 0.952 7 G HN 1.161 nan 8.290 nan 0.000 0.477 8 V N 0.644 120.549 119.914 -0.016 0.000 2.540 8 V HA 0.420 4.540 4.120 0.000 0.000 0.302 8 V C -0.167 175.927 176.094 -0.000 0.000 1.035 8 V CA -0.840 61.455 62.300 -0.008 0.000 0.873 8 V CB 1.775 33.595 31.823 -0.006 0.000 0.992 8 V HN 0.813 nan 8.190 nan 0.000 0.428 9 E N 3.203 123.406 120.200 0.005 0.000 2.044 9 E HA 0.444 4.794 4.350 0.000 0.000 0.282 9 E C 0.230 176.840 176.600 0.016 0.000 1.031 9 E CA -0.289 56.118 56.400 0.011 0.000 0.824 9 E CB 1.226 30.934 29.700 0.015 0.000 1.076 9 E HN 0.893 nan 8.360 nan 0.000 0.395 10 G N 2.487 111.299 108.800 0.020 0.000 2.395 10 G HA2 0.560 4.520 3.960 0.000 0.000 0.283 10 G HA3 0.560 4.520 3.960 0.000 0.000 0.283 10 G C -0.216 174.702 174.900 0.031 0.000 1.178 10 G CA -0.046 45.071 45.100 0.028 0.000 0.837 10 G HN 0.535 nan 8.290 nan 0.000 0.518 11 G N -0.742 108.078 108.800 0.033 0.000 2.684 11 G HA2 0.519 4.479 3.960 0.000 0.000 0.290 11 G HA3 0.519 4.479 3.960 0.000 0.000 0.290 11 G C 0.501 175.421 174.900 0.033 0.000 1.425 11 G CA 0.229 45.349 45.100 0.034 0.000 0.822 11 G HN 0.996 nan 8.290 nan 0.000 0.482 12 G N -1.739 107.081 108.800 0.032 0.000 2.777 12 G HA2 0.272 4.232 3.960 0.000 0.000 0.211 12 G HA3 0.272 4.232 3.960 0.000 0.000 0.211 12 G C 1.245 176.158 174.900 0.022 0.000 1.149 12 G CA 2.131 47.246 45.100 0.024 0.000 0.785 12 G HN 1.172 nan 8.290 nan 0.000 0.536 13 T N -1.535 113.037 114.554 0.031 0.000 3.115 13 T HA 0.234 4.584 4.350 0.000 0.000 0.256 13 T C 0.871 175.587 174.700 0.027 0.000 0.970 13 T CA 0.200 62.319 62.100 0.031 0.000 1.010 13 T CB 0.331 69.224 68.868 0.042 0.000 1.151 13 T HN 0.433 nan 8.240 nan 0.000 0.479 14 R N 0.374 120.891 120.500 0.029 0.000 2.771 14 R HA 0.815 5.155 4.340 0.000 0.000 0.274 14 R C -1.718 174.597 176.300 0.024 0.000 0.987 14 R CA -0.665 55.450 56.100 0.025 0.000 0.908 14 R CB 1.980 32.295 30.300 0.025 0.000 1.213 14 R HN 0.103 nan 8.270 nan 0.000 0.468 15 S N 0.240 115.951 115.700 0.020 0.000 2.569 15 S HA 0.447 4.917 4.470 0.000 0.000 0.280 15 S C -1.536 173.072 174.600 0.012 0.000 1.111 15 S CA -0.818 57.393 58.200 0.018 0.000 0.887 15 S CB 2.008 65.219 63.200 0.019 0.000 1.095 15 S HN 0.682 nan 8.310 nan 0.000 0.476 16 E N 0.773 120.980 120.200 0.010 0.000 2.321 16 E HA 0.555 4.905 4.350 0.000 0.000 0.278 16 E C -1.971 174.629 176.600 0.001 0.000 0.902 16 E CA -0.573 55.831 56.400 0.006 0.000 0.758 16 E CB 2.041 31.748 29.700 0.010 0.000 1.213 16 E HN 0.369 nan 8.360 nan 0.000 0.426 17 V N 6.068 125.979 119.914 -0.005 0.000 2.409 17 V HA 0.575 4.695 4.120 0.000 0.000 0.291 17 V C -1.362 174.723 176.094 -0.016 0.000 1.020 17 V CA -0.237 62.056 62.300 -0.012 0.000 0.848 17 V CB 0.877 32.690 31.823 -0.016 0.000 0.990 17 V HN 0.623 nan 8.190 nan 0.000 0.430 31 D N -0.828 119.571 120.400 -0.003 0.000 2.564 31 D HA 0.868 5.508 4.640 0.000 0.000 0.273 31 D C 0.535 176.836 176.300 0.002 0.000 1.192 31 D CA 0.882 54.883 54.000 0.002 0.000 1.080 31 D CB 1.944 42.747 40.800 0.004 0.000 1.160 31 D HN 1.483 nan 8.370 nan 0.000 0.607 32 G N -1.151 107.653 108.800 0.006 0.000 2.324 32 G HA2 0.359 4.319 3.960 0.000 0.000 0.293 32 G HA3 0.359 4.319 3.960 0.000 0.000 0.293 32 G C -1.476 173.432 174.900 0.012 0.000 1.297 32 G CA -0.692 44.412 45.100 0.007 0.000 0.853 32 G HN 0.371 nan 8.290 nan 0.000 0.535 33 L N 0.300 121.532 121.223 0.014 0.000 2.687 33 L HA 0.657 4.997 4.340 0.000 0.000 0.252 33 L C 1.582 178.465 176.870 0.020 0.000 1.115 33 L CA -0.441 54.409 54.840 0.017 0.000 0.893 33 L CB 1.084 43.153 42.059 0.016 0.000 1.670 33 L HN 0.848 nan 8.230 nan 0.000 0.531 34 S N -1.234 114.479 115.700 0.021 0.000 2.573 34 S HA 0.147 4.617 4.470 0.000 0.000 0.277 34 S C 0.132 174.752 174.600 0.033 0.000 1.346 34 S CA -0.009 58.206 58.200 0.025 0.000 1.034 34 S CB 0.476 63.687 63.200 0.019 0.000 0.879 34 S HN 0.674 nan 8.310 nan 0.000 0.528 35 T N -1.170 113.409 114.554 0.042 0.000 3.633 35 T HA 0.279 4.629 4.350 0.000 0.000 0.278 35 T C -0.383 174.368 174.700 0.085 0.000 0.991 35 T CA -0.734 61.401 62.100 0.058 0.000 1.036 35 T CB -0.592 68.305 68.868 0.048 0.000 1.148 35 T HN 0.612 nan 8.240 nan 0.000 0.501 36 N N 3.421 122.166 118.700 0.076 0.000 2.439 36 N HA 0.109 4.849 4.740 0.000 0.000 0.249 36 N C 0.332 175.889 175.510 0.079 0.000 1.003 36 N CA -0.254 52.847 53.050 0.084 0.000 0.942 36 N CB 0.647 39.155 38.487 0.034 0.000 1.115 36 N HN 0.615 nan 8.380 nan 0.000 0.505 41 G N 1.971 110.823 108.800 0.087 0.000 2.674 41 G HA2 -0.006 3.954 3.960 0.000 0.000 0.686 41 G HA3 -0.006 3.954 3.960 0.000 0.000 0.686 41 G C 0.300 175.283 174.900 0.139 0.000 1.195 41 G CA 0.157 45.321 45.100 0.106 0.000 0.776 41 G HN 0.687 nan 8.290 nan 0.000 0.654 42 T N -1.644 112.998 114.554 0.147 0.000 2.746 42 T HA -0.089 4.261 4.350 0.000 0.000 0.267 42 T C 1.611 176.358 174.700 0.078 0.000 1.039 42 T CA 2.333 64.499 62.100 0.110 0.000 1.142 42 T CB -0.190 68.718 68.868 0.067 0.000 0.866 42 T HN 0.439 nan 8.240 nan 0.000 0.444 43 D N 1.234 121.678 120.400 0.072 0.000 2.117 43 D HA -0.029 4.611 4.640 0.000 0.000 0.197 43 D C 2.273 178.620 176.300 0.079 0.000 0.987 43 D CA 0.940 54.980 54.000 0.066 0.000 0.829 43 D CB -0.140 40.692 40.800 0.053 0.000 0.961 43 D HN 0.331 nan 8.370 nan 0.000 0.460 44 K N 0.154 120.600 120.400 0.076 0.000 2.217 44 K HA 0.004 4.324 4.320 0.000 0.000 0.202 44 K C 2.240 178.885 176.600 0.075 0.000 1.051 44 K CA 0.088 56.419 56.287 0.072 0.000 0.952 44 K CB -0.472 32.066 32.500 0.063 0.000 0.736 44 K HN 0.207 nan 8.250 nan 0.000 0.453 45 C N 0.643 119.994 119.300 0.084 0.000 2.442 45 C HA -0.128 4.332 4.460 0.000 0.000 0.279 45 C C 2.801 177.835 174.990 0.074 0.000 1.237 45 C CA 1.303 60.369 59.018 0.080 0.000 1.722 45 C CB -0.846 26.948 27.740 0.090 0.000 2.056 45 C HN 0.408 nan 8.230 nan 0.000 0.469 46 V N -0.459 119.509 119.914 0.090 0.000 2.594 46 V HA -0.173 3.947 4.120 0.000 0.000 0.253 46 V C 1.972 178.153 176.094 0.146 0.000 1.069 46 V CA 2.228 64.601 62.300 0.122 0.000 1.082 46 V CB -0.991 30.924 31.823 0.152 0.000 0.680 46 V HN 0.589 nan 8.190 nan 0.000 0.469 47 E N 0.722 121.005 120.200 0.138 0.000 2.031 47 E HA -0.162 4.188 4.350 0.000 0.000 0.193 47 E C 2.492 179.111 176.600 0.031 0.000 0.994 47 E CA 1.771 58.238 56.400 0.110 0.000 0.800 47 E CB -0.181 29.582 29.700 0.106 0.000 0.752 47 E HN 0.588 nan 8.360 nan 0.000 0.447 48 R N 0.082 120.602 120.500 0.034 0.000 2.115 48 R HA -0.027 4.313 4.340 0.000 0.000 0.226 48 R C 2.297 178.596 176.300 -0.001 0.000 1.100 48 R CA 0.884 56.992 56.100 0.014 0.000 0.980 48 R CB -0.151 30.163 30.300 0.025 0.000 0.875 48 R HN 0.207 nan 8.270 nan 0.000 0.445 49 I N 0.868 121.442 120.570 0.008 0.000 2.439 49 I HA -0.232 3.938 4.170 0.000 0.000 0.251 49 I C 2.369 178.463 176.117 -0.038 0.000 1.139 49 I CA 0.897 62.196 61.300 -0.002 0.000 1.438 49 I CB -0.306 37.705 38.000 0.020 0.000 1.085 49 I HN 0.269 nan 8.210 nan 0.000 0.427 50 N N 0.762 119.418 118.700 -0.074 0.000 2.171 50 N HA -0.223 4.517 4.740 0.000 0.000 0.184 50 N C 1.942 177.330 175.510 -0.203 0.000 1.021 50 N CA 1.008 53.934 53.050 -0.208 0.000 0.854 50 N CB 0.089 38.273 38.487 -0.507 0.000 0.994 50 N HN 0.288 nan 8.380 nan 0.000 0.426 51 E N 0.948 121.060 120.200 -0.146 0.000 2.051 51 E HA -0.120 4.230 4.350 0.000 0.000 0.192 51 E C 0.830 177.387 176.600 -0.072 0.000 0.991 51 E CA 0.716 57.053 56.400 -0.104 0.000 0.799 51 E CB -0.004 29.658 29.700 -0.063 0.000 0.748 51 E HN 0.365 nan 8.360 nan 0.000 0.449 62 V N -0.982 118.926 119.914 -0.009 0.000 6.654 62 V HA 0.770 4.890 4.120 0.000 0.000 0.271 62 V C -0.693 175.396 176.094 -0.008 0.000 1.660 62 V CA -0.360 61.935 62.300 -0.010 0.000 0.586 62 V CB 1.744 33.560 31.823 -0.012 0.000 1.532 62 V HN 0.736 nan 8.190 nan 0.000 0.371 63 D N -0.812 119.583 120.400 -0.009 0.000 2.787 63 D HA 0.335 4.975 4.640 0.000 0.000 0.215 63 D C -2.137 174.158 176.300 -0.009 0.000 1.246 63 D CA -0.414 53.581 54.000 -0.008 0.000 0.798 63 D CB 2.523 43.319 40.800 -0.006 0.000 1.649 63 D HN 0.356 nan 8.370 nan 0.000 0.507 64 P HA 0.169 nan 4.420 nan 0.000 0.218 64 P C 0.889 178.182 177.300 -0.010 0.000 1.151 64 P CA 0.186 63.279 63.100 -0.011 0.000 0.850 64 P CB 1.152 32.844 31.700 -0.012 0.000 0.801 65 L N 0.639 121.857 121.223 -0.009 0.000 2.956 65 L HA 0.355 4.695 4.340 0.000 0.000 0.232 65 L C -1.122 175.747 176.870 -0.001 0.000 1.291 65 L CA -0.376 54.459 54.840 -0.007 0.000 1.122 65 L CB 0.299 42.352 42.059 -0.010 0.000 1.461 65 L HN -0.321 nan 8.230 nan 0.000 0.470 66 V N 1.113 121.027 119.914 -0.000 0.000 2.567 66 V HA 0.363 4.483 4.120 0.000 0.000 0.298 66 V C -1.958 174.137 176.094 0.002 0.000 1.047 66 V CA -1.347 60.955 62.300 0.002 0.000 0.880 66 V CB 1.747 33.569 31.823 -0.001 0.000 1.009 66 V HN 0.314 nan 8.190 nan 0.000 0.429 67 P HA 0.032 nan 4.420 nan 0.000 0.265 67 P C -0.102 177.197 177.300 -0.002 0.000 1.167 67 P CA 0.300 63.404 63.100 0.005 0.000 0.760 67 P CB 0.571 32.278 31.700 0.011 0.000 0.783 68 L N 2.967 124.185 121.223 -0.009 0.000 2.618 68 L HA 0.394 4.734 4.340 0.000 0.000 0.156 68 L C 1.700 178.561 176.870 -0.014 0.000 1.675 68 L CA 0.530 55.361 54.840 -0.014 0.000 3.113 68 L CB -0.104 41.943 42.059 -0.021 0.000 3.006 68 L HN 0.279 nan 8.230 nan 0.000 0.867 69 R N -1.487 119.001 120.500 -0.021 0.000 2.433 69 R HA 0.271 4.611 4.340 0.000 0.000 0.322 69 R C -0.989 175.295 176.300 -0.027 0.000 0.808 69 R CA 0.253 56.342 56.100 -0.019 0.000 1.046 69 R CB 0.554 30.848 30.300 -0.011 0.000 1.740 69 R HN 0.672 nan 8.270 nan 0.000 0.490 70 S N -0.624 115.051 115.700 -0.042 0.000 2.656 70 S HA 0.676 5.146 4.470 0.000 0.000 0.273 70 S C -0.496 174.055 174.600 -0.083 0.000 1.168 70 S CA -0.706 57.462 58.200 -0.052 0.000 0.817 70 S CB 2.372 65.550 63.200 -0.037 0.000 1.146 70 S HN -0.041 nan 8.310 nan 0.000 0.475 71 L N 0.005 121.173 121.223 -0.092 0.000 3.182 71 L HA 0.342 4.682 4.340 0.000 0.000 0.383 71 L C -0.042 176.764 176.870 -0.107 0.000 1.187 71 L CA 0.817 55.591 54.840 -0.111 0.000 1.073 71 L CB -0.274 41.687 42.059 -0.164 0.000 1.181 71 L HN 1.174 nan 8.230 nan 0.000 0.526 72 G N 1.034 109.784 108.800 -0.082 0.000 2.343 72 G HA2 0.616 4.576 3.960 0.000 0.000 0.319 72 G HA3 0.616 4.576 3.960 0.000 0.000 0.319 72 G C -0.507 174.363 174.900 -0.051 0.000 1.126 72 G CA -0.521 44.532 45.100 -0.079 0.000 0.889 72 G HN 0.202 nan 8.290 nan 0.000 0.457 73 L N 1.611 122.808 121.223 -0.043 0.000 2.259 73 L HA 0.476 4.816 4.340 0.000 0.000 0.288 73 L C 0.671 177.531 176.870 -0.017 0.000 1.051 73 L CA -0.647 54.180 54.840 -0.023 0.000 0.824 73 L CB 1.446 43.498 42.059 -0.012 0.000 1.206 73 L HN 0.384 nan 8.230 nan 0.000 0.429 74 S N 4.299 119.993 115.700 -0.011 0.000 2.642 74 S HA 0.538 5.008 4.470 0.000 0.000 0.309 74 S C -0.277 174.327 174.600 0.007 0.000 1.125 74 S CA -0.471 57.726 58.200 -0.004 0.000 1.055 74 S CB -0.192 63.005 63.200 -0.005 0.000 1.157 74 S HN 0.381 nan 8.310 nan 0.000 0.513 75 L N 3.976 125.208 121.223 0.014 0.000 2.334 75 L HA 0.530 4.870 4.340 0.000 0.000 0.276 75 L C 0.428 177.321 176.870 0.038 0.000 1.014 75 L CA -0.248 54.611 54.840 0.032 0.000 0.815 75 L CB 1.744 43.829 42.059 0.044 0.000 1.268 75 L HN 0.645 nan 8.230 nan 0.000 0.428 76 S N 1.089 116.814 115.700 0.042 0.000 2.531 76 S HA 0.521 4.991 4.470 0.000 0.000 0.279 76 S C 1.021 175.662 174.600 0.068 0.000 1.305 76 S CA 0.279 58.502 58.200 0.038 0.000 1.058 76 S CB 0.756 63.974 63.200 0.030 0.000 0.899 76 S HN 1.324 nan 8.310 nan 0.000 0.493 77 G N 2.754 111.590 108.800 0.061 0.000 2.217 77 G HA2 -0.150 3.810 3.960 0.000 0.000 0.246 77 G HA3 -0.150 3.810 3.960 0.000 0.000 0.246 77 G C 0.647 175.683 174.900 0.227 0.000 0.990 77 G CA 0.083 45.243 45.100 0.100 0.000 0.627 77 G HN 1.411 nan 8.290 nan 0.000 0.522 82 D N 2.946 123.376 120.400 0.050 0.000 2.602 82 D HA 0.408 5.048 4.640 0.000 0.000 0.245 82 D C 0.144 176.465 176.300 0.036 0.000 1.325 82 D CA -0.089 53.940 54.000 0.049 0.000 0.952 82 D CB 1.777 42.599 40.800 0.036 0.000 1.317 82 D HN 0.444 nan 8.370 nan 0.000 0.577 83 A N 1.583 124.434 122.820 0.051 0.000 2.195 83 A HA 0.263 4.583 4.320 0.000 0.000 0.210 83 A C 1.883 179.407 177.584 -0.101 0.000 1.165 83 A CA 0.926 52.975 52.037 0.019 0.000 0.806 83 A CB 0.127 19.200 19.000 0.121 0.000 0.847 83 A HN 0.524 nan 8.150 nan 0.000 0.482 84 G N -0.238 108.509 108.800 -0.088 0.000 2.448 84 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 84 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 84 G C 1.605 176.461 174.900 -0.073 0.000 1.135 84 G CA 0.782 45.806 45.100 -0.126 0.000 0.784 84 G HN 0.510 nan 8.290 nan 0.000 0.543 85 R N -0.286 120.192 120.500 -0.036 0.000 2.148 85 R HA 0.081 4.421 4.340 0.000 0.000 0.227 85 R C 2.243 178.527 176.300 -0.027 0.000 1.103 85 R CA 0.820 56.909 56.100 -0.019 0.000 0.983 85 R CB -0.198 30.101 30.300 -0.003 0.000 0.874 85 R HN 0.445 nan 8.270 nan 0.000 0.451 86 I N -0.118 120.429 120.570 -0.038 0.000 2.584 86 I HA -0.175 3.995 4.170 0.000 0.000 0.255 86 I C 2.114 178.204 176.117 -0.046 0.000 1.145 86 I CA 0.426 61.704 61.300 -0.036 0.000 1.462 86 I CB -0.045 37.939 38.000 -0.026 0.000 1.102 86 I HN 0.174 nan 8.210 nan 0.000 0.433 87 L N 1.197 122.372 121.223 -0.080 0.000 2.017 87 L HA -0.209 4.131 4.340 0.000 0.000 0.208 87 L C 2.506 179.362 176.870 -0.023 0.000 1.073 87 L CA 1.822 56.616 54.840 -0.077 0.000 0.745 87 L CB -0.165 41.803 42.059 -0.152 0.000 0.894 87 L HN 0.198 nan 8.230 nan 0.000 0.432 88 I N -1.946 118.616 120.570 -0.014 0.000 2.493 88 I HA -0.225 3.945 4.170 0.000 0.000 0.254 88 I C 1.975 178.102 176.117 0.016 0.000 1.160 88 I CA 1.104 62.419 61.300 0.024 0.000 1.445 88 I CB -0.591 37.435 38.000 0.044 0.000 1.086 88 I HN 0.243 nan 8.210 nan 0.000 0.433 89 E N 1.024 121.217 120.200 -0.013 0.000 2.285 89 E HA -0.116 4.234 4.350 0.000 0.000 0.194 89 E C 1.857 178.440 176.600 -0.029 0.000 0.997 89 E CA 0.323 56.703 56.400 -0.032 0.000 0.845 89 E CB 0.037 29.714 29.700 -0.038 0.000 0.782 89 E HN 0.388 nan 8.360 nan 0.000 0.491 90 E N 0.156 120.348 120.200 -0.014 0.000 2.409 90 E HA -0.108 4.242 4.350 0.000 0.000 0.198 90 E C 0.896 177.503 176.600 0.012 0.000 1.024 90 E CA 0.621 57.014 56.400 -0.012 0.000 0.861 90 E CB 0.210 29.913 29.700 0.005 0.000 0.788 90 E HN 0.286 nan 8.360 nan 0.000 0.521 91 L N 0.163 121.414 121.223 0.047 0.000 2.848 91 L HA 0.168 4.508 4.340 0.000 0.000 0.240 91 L C 1.479 178.369 176.870 0.033 0.000 1.232 91 L CA 0.119 55.021 54.840 0.103 0.000 1.031 91 L CB 0.277 42.429 42.059 0.155 0.000 1.338 91 L HN -0.155 nan 8.230 nan 0.000 0.509 92 R N -1.703 118.776 120.500 -0.035 0.000 2.544 92 R HA 0.095 4.435 4.340 0.000 0.000 0.303 92 R C 0.670 176.911 176.300 -0.098 0.000 0.939 92 R CA 0.144 56.193 56.100 -0.084 0.000 1.102 92 R CB 0.651 30.885 30.300 -0.109 0.000 1.440 92 R HN 0.141 nan 8.270 nan 0.000 0.532 93 D N 0.409 120.750 120.400 -0.100 0.000 2.463 93 D HA 0.071 4.711 4.640 0.000 0.000 0.237 93 D C 1.727 177.918 176.300 -0.182 0.000 1.013 93 D CA 0.672 54.602 54.000 -0.117 0.000 0.910 93 D CB 0.620 41.362 40.800 -0.096 0.000 1.080 93 D HN -0.066 nan 8.370 nan 0.000 0.498 94 R N -1.298 119.042 120.500 -0.267 0.000 2.103 94 R HA 0.247 4.587 4.340 0.000 0.000 0.212 94 R C -0.161 175.670 176.300 -0.781 0.000 1.107 94 R CA 0.437 56.184 56.100 -0.587 0.000 1.025 94 R CB 0.483 30.326 30.300 -0.761 0.000 0.929 94 R HN 0.065 nan 8.270 nan 0.000 0.456 95 F N 0.927 120.873 119.950 -0.007 0.000 2.610 95 F HA 0.344 4.871 4.527 -0.000 0.000 0.355 95 F C -2.064 173.686 175.800 -0.083 0.000 1.140 95 F CA -2.653 55.349 58.000 0.004 0.000 1.037 95 F CB 1.922 40.951 39.000 0.048 0.000 1.287 95 F HN -0.153 nan 8.300 nan 0.000 0.457 96 P HA 0.106 nan 4.420 nan 0.000 0.257 96 P C -1.050 175.852 177.300 -0.665 0.000 1.325 96 P CA 0.397 63.242 63.100 -0.426 0.000 0.850 96 P CB -0.057 31.277 31.700 -0.610 0.000 1.324 97 Y N -1.494 118.899 120.300 0.155 0.000 2.602 97 Y HA 0.560 5.110 4.550 -0.000 0.000 0.342 97 Y C 0.412 176.368 175.900 0.094 0.000 1.029 97 Y CA -1.844 56.324 58.100 0.113 0.000 1.080 97 Y CB 0.932 39.444 38.460 0.086 0.000 1.284 97 Y HN -0.371 nan 8.280 nan 0.000 0.485 98 L N 1.401 122.753 121.223 0.214 0.000 2.989 98 L HA -0.138 4.202 4.340 0.000 0.000 0.691 98 L C -1.428 175.486 176.870 0.074 0.000 1.298 98 L CA 0.544 55.442 54.840 0.097 0.000 1.239 98 L CB -1.392 40.696 42.059 0.049 0.000 1.942 98 L HN 0.613 nan 8.230 nan 0.000 0.899 99 S N 0.972 116.709 115.700 0.060 0.000 2.556 99 S HA 0.847 5.317 4.470 0.000 0.000 0.271 99 S C 0.257 174.806 174.600 -0.085 0.000 1.135 99 S CA 0.206 58.403 58.200 -0.004 0.000 0.858 99 S CB 2.594 65.918 63.200 0.207 0.000 1.114 99 S HN 0.509 nan 8.310 nan 0.000 0.468 100 E N 0.399 120.425 120.200 -0.290 0.000 1.237 100 E HA 0.104 4.454 4.350 0.000 0.000 0.205 100 E C -0.737 175.638 176.600 -0.375 0.000 0.979 100 E CA 0.397 56.671 56.400 -0.211 0.000 0.945 100 E CB -0.044 29.589 29.700 -0.112 0.000 4.739 100 E HN 0.448 nan 8.360 nan 0.000 0.646 101 S N -0.842 114.463 115.700 -0.658 0.000 2.579 101 S HA 0.662 5.132 4.470 0.000 0.000 0.272 101 S C -1.798 172.245 174.600 -0.929 0.000 1.141 101 S CA -0.568 57.239 58.200 -0.656 0.000 0.843 101 S CB 1.064 64.114 63.200 -0.250 0.000 1.122 101 S HN 0.193 nan 8.310 nan 0.000 0.468 102 Y N 1.293 121.579 120.300 -0.024 0.000 2.517 102 Y HA 0.613 5.163 4.550 -0.000 0.000 0.346 102 Y C -0.858 174.953 175.900 -0.148 0.000 1.113 102 Y CA -0.711 57.360 58.100 -0.049 0.000 1.295 102 Y CB 0.629 39.086 38.460 -0.005 0.000 1.094 102 Y HN 0.438 nan 8.280 nan 0.000 0.608 103 L N 2.831 123.988 121.223 -0.111 0.000 2.401 103 L HA 0.820 5.160 4.340 0.000 0.000 0.266 103 L C -1.715 175.093 176.870 -0.104 0.000 0.991 103 L CA -0.968 53.743 54.840 -0.215 0.000 0.818 103 L CB 1.798 43.641 42.059 -0.360 0.000 1.321 103 L HN 0.441 nan 8.230 nan 0.000 0.413 104 I N 3.487 124.008 120.570 -0.082 0.000 2.410 104 I HA 0.626 4.796 4.170 0.000 0.000 0.286 104 I C -0.245 175.851 176.117 -0.036 0.000 1.009 104 I CA 0.285 61.558 61.300 -0.044 0.000 1.111 104 I CB 1.955 39.937 38.000 -0.030 0.000 1.262 104 I HN 0.830 nan 8.210 nan 0.000 0.443 105 T N 0.881 115.419 114.554 -0.027 0.000 2.916 105 T HA 0.521 4.871 4.350 0.000 0.000 0.292 105 T C -0.005 174.691 174.700 -0.006 0.000 1.064 105 T CA -0.726 61.364 62.100 -0.016 0.000 1.011 105 T CB 1.613 70.470 68.868 -0.019 0.000 1.152 105 T HN 0.417 nan 8.240 nan 0.000 0.510 106 T N 0.454 115.004 114.554 -0.007 0.000 2.860 106 T HA 0.192 4.542 4.350 0.000 0.000 0.299 106 T C 1.223 175.919 174.700 -0.006 0.000 1.045 106 T CA 0.199 62.294 62.100 -0.007 0.000 1.071 106 T CB 0.075 68.927 68.868 -0.026 0.000 0.985 106 T HN 0.807 nan 8.240 nan 0.000 0.537 107 D N 2.995 123.394 120.400 -0.002 0.000 2.104 107 D HA -0.128 4.512 4.640 0.000 0.000 0.194 107 D C 2.197 178.498 176.300 0.001 0.000 0.994 107 D CA 1.719 55.722 54.000 0.004 0.000 0.830 107 D CB -1.109 39.697 40.800 0.011 0.000 0.959 107 D HN 0.584 nan 8.370 nan 0.000 0.452 108 A N 1.364 124.181 122.820 -0.005 0.000 1.892 108 A HA -0.051 4.269 4.320 0.000 0.000 0.218 108 A C 2.506 180.087 177.584 -0.006 0.000 1.188 108 A CA 3.115 55.150 52.037 -0.005 0.000 0.631 108 A CB -1.213 17.780 19.000 -0.013 0.000 0.822 108 A HN 0.423 nan 8.150 nan 0.000 0.447 109 A N -0.699 122.115 122.820 -0.010 0.000 1.908 109 A HA 0.069 4.389 4.320 0.000 0.000 0.218 109 A C 2.439 180.020 177.584 -0.004 0.000 1.181 109 A CA 2.095 54.127 52.037 -0.008 0.000 0.627 109 A CB -1.420 17.574 19.000 -0.009 0.000 0.818 109 A HN 0.829 nan 8.150 nan 0.000 0.445 110 G N -1.226 107.572 108.800 -0.003 0.000 2.422 110 G HA2 -0.072 3.888 3.960 0.000 0.000 0.218 110 G HA3 -0.072 3.888 3.960 0.000 0.000 0.218 110 G C 1.771 176.673 174.900 0.004 0.000 1.140 110 G CA 1.212 46.312 45.100 -0.001 0.000 0.775 110 G HN 0.484 nan 8.290 nan 0.000 0.545 111 S N 0.410 116.112 115.700 0.004 0.000 2.383 111 S HA -0.004 4.466 4.470 0.000 0.000 0.227 111 S C 2.248 176.849 174.600 0.003 0.000 1.026 111 S CA 0.695 58.897 58.200 0.005 0.000 0.981 111 S CB -0.171 63.032 63.200 0.004 0.000 0.818 111 S HN 0.416 nan 8.310 nan 0.000 0.472 112 I N 1.575 122.145 120.570 0.000 0.000 2.394 112 I HA -0.113 4.057 4.170 0.000 0.000 0.251 112 I C 2.420 178.539 176.117 0.004 0.000 1.136 112 I CA 0.955 62.254 61.300 -0.001 0.000 1.425 112 I CB -0.421 37.576 38.000 -0.006 0.000 1.079 112 I HN 0.225 nan 8.210 nan 0.000 0.425 113 A N 0.487 123.310 122.820 0.006 0.000 2.209 113 A HA -0.057 4.263 4.320 0.000 0.000 0.212 113 A C 2.150 179.745 177.584 0.019 0.000 1.158 113 A CA 1.429 53.472 52.037 0.010 0.000 0.742 113 A CB -0.758 18.245 19.000 0.006 0.000 0.790 113 A HN 0.419 nan 8.150 nan 0.000 0.472 114 T N -0.454 114.113 114.554 0.022 0.000 3.044 114 T HA 0.419 4.769 4.350 0.000 0.000 0.255 114 T C 1.379 176.104 174.700 0.042 0.000 1.073 114 T CA 0.565 62.685 62.100 0.034 0.000 1.125 114 T CB -0.101 68.786 68.868 0.032 0.000 0.908 114 T HN 0.523 nan 8.240 nan 0.000 0.480 115 A N 2.439 125.278 122.820 0.032 0.000 2.495 115 A HA 0.496 4.816 4.320 0.000 0.000 0.260 115 A C 0.973 178.594 177.584 0.061 0.000 1.608 115 A CA -0.249 51.812 52.037 0.040 0.000 0.834 115 A CB -0.816 18.196 19.000 0.021 0.000 1.526 115 A HN 0.416 nan 8.150 nan 0.000 0.578 116 T N 0.211 114.803 114.554 0.064 0.000 2.867 116 T HA 0.423 4.773 4.350 0.000 0.000 0.297 116 T C -2.336 172.369 174.700 0.009 0.000 0.989 116 T CA -0.991 61.140 62.100 0.052 0.000 1.159 116 T CB -0.151 68.735 68.868 0.029 0.000 0.928 116 T HN 0.366 nan 8.240 nan 0.000 0.538 117 P HA 0.079 nan 4.420 nan 0.000 0.271 117 P C 0.527 177.807 177.300 -0.034 0.000 1.228 117 P CA 0.715 63.803 63.100 -0.020 0.000 0.797 117 P CB 0.093 31.774 31.700 -0.032 0.000 0.914 118 D N -2.651 117.731 120.400 -0.030 0.000 2.911 118 D HA -0.105 4.535 4.640 0.000 0.000 0.227 118 D C 0.087 176.365 176.300 -0.036 0.000 1.164 118 D CA 1.484 55.464 54.000 -0.034 0.000 0.782 118 D CB -2.084 38.691 40.800 -0.042 0.000 1.094 118 D HN 0.847 nan 8.370 nan 0.000 0.425 119 G N -2.272 106.509 108.800 -0.032 0.000 2.542 119 G HA2 0.625 4.585 3.960 0.000 0.000 0.391 119 G HA3 0.625 4.585 3.960 0.000 0.000 0.391 119 G C -0.132 174.747 174.900 -0.035 0.000 1.551 119 G CA -0.077 45.001 45.100 -0.037 0.000 0.946 119 G HN 1.547 nan 8.290 nan 0.000 0.662 120 G N -1.202 107.578 108.800 -0.034 0.000 2.488 120 G HA2 0.756 4.716 3.960 0.000 0.000 0.301 120 G HA3 0.756 4.716 3.960 0.000 0.000 0.301 120 G C -1.537 173.346 174.900 -0.029 0.000 1.339 120 G CA 0.119 45.200 45.100 -0.031 0.000 0.803 120 G HN 1.484 nan 8.290 nan 0.000 0.482 121 V N 0.472 120.374 119.914 -0.020 0.000 2.459 121 V HA 0.640 4.760 4.120 0.000 0.000 0.295 121 V C 0.094 176.189 176.094 0.002 0.000 1.029 121 V CA -0.635 61.660 62.300 -0.007 0.000 0.874 121 V CB 1.279 33.102 31.823 -0.001 0.000 0.985 121 V HN 1.076 nan 8.190 nan 0.000 0.438 122 V N 3.929 123.850 119.914 0.011 0.000 2.444 122 V HA 0.633 4.753 4.120 0.000 0.000 0.294 122 V C -0.588 175.537 176.094 0.052 0.000 1.022 122 V CA -0.726 61.583 62.300 0.014 0.000 0.850 122 V CB 1.628 33.456 31.823 0.009 0.000 0.992 122 V HN 0.657 nan 8.190 nan 0.000 0.426 123 L N 5.729 126.996 121.223 0.074 0.000 2.280 123 L HA 0.585 4.925 4.340 0.000 0.000 0.287 123 L C -0.540 176.480 176.870 0.249 0.000 1.023 123 L CA -0.401 54.549 54.840 0.183 0.000 0.819 123 L CB 1.460 43.722 42.059 0.338 0.000 1.212 123 L HN 0.629 nan 8.230 nan 0.000 0.420 124 I N 2.981 123.660 120.570 0.181 0.000 2.315 124 I HA 0.195 4.365 4.170 0.000 0.000 0.291 124 I C 0.204 176.416 176.117 0.158 0.000 1.006 124 I CA 0.044 61.459 61.300 0.192 0.000 1.265 124 I CB 1.637 39.687 38.000 0.084 0.000 1.387 124 I HN 0.448 nan 8.210 nan 0.000 0.475 125 S N 4.824 120.650 115.700 0.211 0.000 2.664 125 S HA 0.727 5.197 4.470 0.000 0.000 0.262 125 S C -0.161 174.420 174.600 -0.031 0.000 1.229 125 S CA -0.360 57.797 58.200 -0.072 0.000 1.151 125 S CB 0.550 63.474 63.200 -0.459 0.000 1.054 125 S HN 0.864 nan 8.310 nan 0.000 0.483 126 G N 1.593 110.406 108.800 0.021 0.000 3.359 126 G HA2 0.237 4.197 3.960 0.000 0.000 0.187 126 G HA3 0.237 4.197 3.960 0.000 0.000 0.187 126 G C 0.886 175.820 174.900 0.056 0.000 1.294 126 G CA 0.492 45.619 45.100 0.044 0.000 0.769 126 G HN 0.498 nan 8.290 nan 0.000 0.733 127 T N -0.310 114.289 114.554 0.075 0.000 2.788 127 T HA 0.204 4.554 4.350 0.000 0.000 0.268 127 T C 1.186 175.962 174.700 0.127 0.000 1.044 127 T CA 2.275 64.439 62.100 0.106 0.000 1.139 127 T CB -0.797 68.122 68.868 0.085 0.000 0.867 127 T HN 0.722 nan 8.240 nan 0.000 0.454 128 G N -0.645 108.207 108.800 0.087 0.000 3.175 128 G HA2 0.598 4.558 3.960 0.000 0.000 0.255 128 G HA3 0.598 4.558 3.960 0.000 0.000 0.255 128 G C -1.343 173.580 174.900 0.040 0.000 1.352 128 G CA -0.480 44.670 45.100 0.084 0.000 1.037 128 G HN 0.266 nan 8.290 nan 0.000 0.556 129 S N -0.331 115.380 115.700 0.018 0.000 2.526 129 S HA 0.727 5.197 4.470 0.000 0.000 0.293 129 S C -0.992 173.580 174.600 -0.047 0.000 1.092 129 S CA -0.680 57.491 58.200 -0.049 0.000 0.980 129 S CB 1.592 64.739 63.200 -0.089 0.000 1.048 129 S HN 0.579 nan 8.310 nan 0.000 0.483 130 N N 0.735 119.400 118.700 -0.059 0.000 2.745 130 N HA 0.404 5.144 4.740 0.000 0.000 0.256 130 N C -2.019 173.502 175.510 0.019 0.000 1.268 130 N CA -0.308 52.724 53.050 -0.030 0.000 0.887 130 N CB 1.870 40.326 38.487 -0.052 0.000 1.575 130 N HN 0.630 nan 8.380 nan 0.000 0.496 131 C N 2.766 122.118 119.300 0.087 0.000 2.397 131 C HA 0.719 5.179 4.460 0.000 0.000 0.325 131 C C -0.854 174.164 174.990 0.047 0.000 1.201 131 C CA -0.429 58.652 59.018 0.105 0.000 1.377 131 C CB -0.050 27.820 27.740 0.216 0.000 2.038 131 C HN 0.691 nan 8.230 nan 0.000 0.457 132 R N 3.587 124.101 120.500 0.023 0.000 2.837 132 R HA 0.823 5.163 4.340 0.000 0.000 0.271 132 R C -1.661 174.639 176.300 -0.000 0.000 0.993 132 R CA -0.839 55.261 56.100 0.001 0.000 0.931 132 R CB 2.228 32.517 30.300 -0.019 0.000 1.206 132 R HN 0.677 nan 8.270 nan 0.000 0.474 133 L N 1.704 122.921 121.223 -0.010 0.000 2.431 133 L HA 0.663 5.003 4.340 0.000 0.000 0.266 133 L C -1.518 175.336 176.870 -0.026 0.000 0.978 133 L CA -0.579 54.248 54.840 -0.022 0.000 0.822 133 L CB 2.102 44.143 42.059 -0.029 0.000 1.310 133 L HN 0.718 nan 8.230 nan 0.000 0.409 134 I N 3.595 124.146 120.570 -0.032 0.000 2.545 134 I HA 0.544 4.714 4.170 0.000 0.000 0.292 134 I C -1.191 174.898 176.117 -0.047 0.000 1.040 134 I CA -0.504 60.776 61.300 -0.033 0.000 1.068 134 I CB 1.722 39.708 38.000 -0.023 0.000 1.251 134 I HN 0.712 nan 8.210 nan 0.000 0.424 135 N N 8.276 126.946 118.700 -0.049 0.000 2.509 135 N HA 0.395 5.135 4.740 0.000 0.000 0.287 135 N C -1.942 173.537 175.510 -0.051 0.000 1.121 135 N CA -2.042 50.971 53.050 -0.062 0.000 0.977 135 N CB 0.983 39.432 38.487 -0.064 0.000 1.167 135 N HN 0.350 nan 8.380 nan 0.000 0.476 136 P HA -0.248 nan 4.420 nan 0.000 0.226 136 P C 0.436 177.713 177.300 -0.039 0.000 1.154 136 P CA 1.648 64.719 63.100 -0.049 0.000 0.901 136 P CB 0.112 31.780 31.700 -0.053 0.000 0.788 137 D N -1.775 118.602 120.400 -0.038 0.000 2.324 137 D HA 0.083 4.723 4.640 0.000 0.000 0.235 137 D C 0.986 177.272 176.300 -0.023 0.000 1.095 137 D CA 0.385 54.367 54.000 -0.029 0.000 0.871 137 D CB -1.256 39.528 40.800 -0.028 0.000 0.906 137 D HN 0.236 nan 8.370 nan 0.000 0.522 138 G N 0.674 109.459 108.800 -0.024 0.000 2.314 138 G HA2 -0.229 3.731 3.960 0.000 0.000 0.292 138 G HA3 -0.229 3.731 3.960 0.000 0.000 0.292 138 G C 0.099 174.991 174.900 -0.014 0.000 1.059 138 G CA 0.508 45.597 45.100 -0.018 0.000 0.982 138 G HN 0.808 nan 8.290 nan 0.000 0.505 139 S N -1.207 114.482 115.700 -0.018 0.000 2.509 139 S HA 0.754 5.224 4.470 0.000 0.000 0.297 139 S C -0.443 174.149 174.600 -0.013 0.000 1.118 139 S CA -0.830 57.362 58.200 -0.013 0.000 1.074 139 S CB 2.612 65.803 63.200 -0.014 0.000 1.038 139 S HN 0.350 nan 8.310 nan 0.000 0.498 140 E N 1.423 121.619 120.200 -0.006 0.000 2.145 140 E HA 0.635 4.985 4.350 0.000 0.000 0.270 140 E C -0.989 175.610 176.600 -0.001 0.000 0.906 140 E CA -0.424 55.973 56.400 -0.006 0.000 0.761 140 E CB 1.972 31.671 29.700 -0.002 0.000 1.116 140 E HN 0.594 nan 8.360 nan 0.000 0.408 141 S N 0.966 116.663 115.700 -0.005 0.000 2.599 141 S HA 0.917 5.387 4.470 0.000 0.000 0.287 141 S C -0.583 174.016 174.600 -0.001 0.000 1.105 141 S CA -0.851 57.351 58.200 0.003 0.000 0.899 141 S CB 1.988 65.189 63.200 0.002 0.000 1.100 141 S HN 0.575 nan 8.310 nan 0.000 0.482 142 G N -0.292 108.512 108.800 0.006 0.000 2.720 142 G HA2 0.565 4.525 3.960 0.000 0.000 0.295 142 G HA3 0.565 4.525 3.960 0.000 0.000 0.295 142 G C -1.763 173.145 174.900 0.012 0.000 1.437 142 G CA -0.394 44.703 45.100 -0.005 0.000 0.886 142 G HN 0.830 nan 8.290 nan 0.000 0.509 143 C N 0.665 119.974 119.300 0.016 0.000 2.455 143 C HA 0.787 5.247 4.460 0.000 0.000 0.320 143 C C 1.183 176.183 174.990 0.017 0.000 1.226 143 C CA 0.360 59.388 59.018 0.017 0.000 1.569 143 C CB 0.253 27.973 27.740 -0.032 0.000 2.200 143 C HN 1.540 nan 8.230 nan 0.000 0.491 144 G N 3.773 112.587 108.800 0.023 0.000 2.653 144 G HA2 0.273 4.233 3.960 0.000 0.000 0.282 144 G HA3 0.273 4.233 3.960 0.000 0.000 0.282 144 G C 0.736 175.469 174.900 -0.278 0.000 0.504 144 G CA 0.696 45.705 45.100 -0.152 0.000 1.116 144 G HN 1.527 nan 8.290 nan 0.000 0.237 145 G N 1.494 109.860 108.800 -0.725 0.000 4.699 145 G HA2 0.370 4.330 3.960 0.000 0.000 0.308 145 G HA3 0.370 4.330 3.960 0.000 0.000 0.308 145 G C 0.447 175.087 174.900 -0.433 0.000 1.399 145 G CA -0.721 44.126 45.100 -0.422 0.000 1.221 145 G HN 0.753 nan 8.290 nan 0.000 0.596 146 W N 1.169 122.494 121.300 0.042 0.000 3.316 146 W HA 0.447 5.107 4.660 -0.000 0.000 0.327 146 W C 1.482 177.997 176.519 -0.007 0.000 1.232 146 W CA 0.125 57.478 57.345 0.013 0.000 1.805 146 W CB 0.616 30.078 29.460 0.003 0.000 1.090 146 W HN 0.704 nan 8.180 nan 0.000 0.654 147 G N 1.558 110.450 108.800 0.153 0.000 2.796 147 G HA2 -0.373 3.587 3.960 0.000 0.000 0.226 147 G HA3 -0.373 3.587 3.960 0.000 0.000 0.226 147 G C 0.710 175.658 174.900 0.079 0.000 1.381 147 G CA 0.061 45.225 45.100 0.107 0.000 0.867 147 G HN 0.511 nan 8.290 nan 0.000 0.552 148 H N -0.540 118.493 119.070 -0.061 0.000 2.491 148 H HA 0.065 4.621 4.556 0.000 0.000 0.290 148 H C 2.216 177.504 175.328 -0.068 0.000 1.050 148 H CA 1.635 57.590 56.048 -0.155 0.000 1.309 148 H CB -0.124 29.236 29.762 -0.670 0.000 1.392 148 H HN 0.413 nan 8.280 nan 0.000 0.554 149 M N -0.124 119.081 119.600 -0.659 0.000 2.595 149 M HA 0.095 4.575 4.480 0.000 0.000 0.248 149 M C 0.785 176.985 176.300 -0.166 0.000 1.119 149 M CA 0.498 55.528 55.300 -0.450 0.000 1.079 149 M CB 0.203 32.516 32.600 -0.478 0.000 1.472 149 M HN 0.304 nan 8.290 nan 0.000 0.501 150 M N -1.721 117.844 119.600 -0.059 0.000 2.227 150 M HA 0.254 4.734 4.480 0.000 0.000 0.422 150 M C 0.601 176.964 176.300 0.106 0.000 0.947 150 M CA 0.296 55.599 55.300 0.005 0.000 1.034 150 M CB 1.373 33.954 32.600 -0.033 0.000 2.060 150 M HN 0.248 nan 8.290 nan 0.000 0.689 151 G N -0.378 108.518 108.800 0.160 0.000 3.091 151 G HA2 0.149 4.109 3.960 0.000 0.000 0.137 151 G HA3 0.149 4.109 3.960 0.000 0.000 0.137 151 G C -0.689 174.353 174.900 0.237 0.000 1.180 151 G CA 0.261 45.487 45.100 0.210 0.000 1.466 151 G HN 0.041 nan 8.290 nan 0.000 0.704 152 D N 1.082 121.604 120.400 0.204 0.000 2.911 152 D HA -0.109 4.531 4.640 0.000 0.000 0.227 152 D C 0.290 176.629 176.300 0.065 0.000 1.164 152 D CA 1.483 55.591 54.000 0.180 0.000 0.782 152 D CB -0.815 40.159 40.800 0.290 0.000 1.094 152 D HN 0.508 nan 8.370 nan 0.000 0.425 153 E N -0.261 119.866 120.200 -0.121 0.000 2.529 153 E HA 0.312 4.662 4.350 0.000 0.000 0.259 153 E C 1.652 177.890 176.600 -0.603 0.000 0.966 153 E CA 1.341 57.315 56.400 -0.711 0.000 0.937 153 E CB 0.110 29.553 29.700 -0.428 0.000 0.923 153 E HN 0.334 nan 8.360 nan 0.000 0.468 154 G N 2.251 110.528 108.800 -0.872 0.000 2.148 154 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 154 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 154 G C 0.336 175.099 174.900 -0.228 0.000 0.981 154 G CA 0.458 45.273 45.100 -0.474 0.000 0.670 154 G HN 0.737 nan 8.290 nan 0.000 0.528 155 S N -1.058 114.617 115.700 -0.040 0.000 2.738 155 S HA 0.843 5.313 4.470 0.000 0.000 0.284 155 S C 1.740 176.391 174.600 0.084 0.000 1.146 155 S CA 0.319 58.536 58.200 0.029 0.000 0.997 155 S CB 1.780 65.061 63.200 0.136 0.000 1.081 155 S HN 1.571 nan 8.310 nan 0.000 0.553 156 A N 0.220 123.086 122.820 0.076 0.000 1.902 156 A HA -0.034 4.286 4.320 0.000 0.000 0.217 156 A C 1.965 179.657 177.584 0.180 0.000 1.181 156 A CA 1.704 53.788 52.037 0.078 0.000 0.623 156 A CB -1.526 17.523 19.000 0.082 0.000 0.818 156 A HN 1.023 nan 8.150 nan 0.000 0.443 157 Y N -1.646 118.764 120.300 0.183 0.000 2.274 157 Y HA -0.205 4.345 4.550 0.000 0.000 0.290 157 Y C 2.080 178.181 175.900 0.335 0.000 1.145 157 Y CA 1.799 60.072 58.100 0.289 0.000 1.203 157 Y CB -0.395 38.223 38.460 0.264 0.000 0.984 157 Y HN 0.522 nan 8.280 nan 0.000 0.533 158 W N 0.536 121.890 121.300 0.089 0.000 2.418 158 W HA -0.139 4.521 4.660 0.000 0.000 0.292 158 W C 1.887 178.374 176.519 -0.054 0.000 1.213 158 W CA 2.073 59.422 57.345 0.007 0.000 1.283 158 W CB -0.329 29.158 29.460 0.045 0.000 1.119 158 W HN 0.060 nan 8.180 nan 0.000 0.542 159 I N 0.504 121.128 120.570 0.090 0.000 2.252 159 I HA -0.287 3.883 4.170 0.000 0.000 0.245 159 I C 2.605 178.605 176.117 -0.195 0.000 1.102 159 I CA 1.383 62.588 61.300 -0.158 0.000 1.385 159 I CB -0.923 36.890 38.000 -0.312 0.000 1.064 159 I HN 0.065 nan 8.210 nan 0.000 0.414 160 A N 0.096 122.861 122.820 -0.092 0.000 1.858 160 A HA -0.295 4.025 4.320 0.000 0.000 0.216 160 A C 2.365 179.998 177.584 0.081 0.000 1.190 160 A CA 1.805 53.853 52.037 0.018 0.000 0.617 160 A CB -1.137 17.930 19.000 0.111 0.000 0.827 160 A HN 0.491 nan 8.150 nan 0.000 0.443 161 H N -0.537 118.465 119.070 -0.114 0.000 2.352 161 H HA -0.137 4.419 4.556 0.000 0.000 0.299 161 H C 2.112 177.295 175.328 -0.242 0.000 1.097 161 H CA 2.058 58.000 56.048 -0.176 0.000 1.311 161 H CB -0.026 29.430 29.762 -0.510 0.000 1.377 161 H HN 0.490 nan 8.280 nan 0.000 0.504 162 Q N 0.037 119.651 119.800 -0.310 0.000 2.079 162 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 162 Q C 2.545 178.423 176.000 -0.203 0.000 0.974 162 Q CA 0.954 56.529 55.803 -0.380 0.000 0.840 162 Q CB -0.325 27.981 28.738 -0.720 0.000 0.898 162 Q HN 0.524 nan 8.270 nan 0.000 0.430 163 A N 0.961 123.703 122.820 -0.130 0.000 1.892 163 A HA -0.193 4.127 4.320 0.000 0.000 0.218 163 A C 2.281 179.888 177.584 0.038 0.000 1.188 163 A CA 2.259 54.296 52.037 0.000 0.000 0.631 163 A CB -1.031 18.002 19.000 0.054 0.000 0.822 163 A HN 0.334 nan 8.150 nan 0.000 0.447 164 V N -1.093 118.818 119.914 -0.005 0.000 2.488 164 V HA -0.117 4.003 4.120 0.000 0.000 0.246 164 V C 2.248 178.271 176.094 -0.118 0.000 1.046 164 V CA 2.760 65.026 62.300 -0.057 0.000 1.053 164 V CB -0.682 31.041 31.823 -0.168 0.000 0.679 164 V HN 0.472 nan 8.190 nan 0.000 0.458 165 K N 0.900 121.135 120.400 -0.274 0.000 2.032 165 K HA -0.072 4.248 4.320 0.000 0.000 0.209 165 K C 1.876 178.459 176.600 -0.029 0.000 1.048 165 K CA 2.460 58.610 56.287 -0.227 0.000 0.927 165 K CB -0.806 31.517 32.500 -0.294 0.000 0.712 165 K HN 0.615 nan 8.250 nan 0.000 0.441 166 I N 0.559 121.112 120.570 -0.028 0.000 2.151 166 I HA -0.317 3.853 4.170 0.000 0.000 0.243 166 I C 2.290 178.437 176.117 0.050 0.000 1.080 166 I CA 1.635 62.945 61.300 0.017 0.000 1.339 166 I CB -0.521 37.490 38.000 0.018 0.000 1.039 166 I HN 0.219 nan 8.210 nan 0.000 0.409 167 V N -0.565 119.394 119.914 0.074 0.000 2.307 167 V HA -0.273 3.847 4.120 0.000 0.000 0.245 167 V C 2.349 178.510 176.094 0.112 0.000 1.045 167 V CA 1.440 63.783 62.300 0.072 0.000 1.024 167 V CB -0.946 30.893 31.823 0.026 0.000 0.651 167 V HN 0.268 nan 8.190 nan 0.000 0.449 168 F N 1.373 121.291 119.950 -0.054 0.000 2.087 168 F HA -0.220 4.307 4.527 0.000 0.000 0.299 168 F C 2.458 178.247 175.800 -0.019 0.000 1.100 168 F CA 2.416 60.396 58.000 -0.033 0.000 1.226 168 F CB -0.357 38.617 39.000 -0.043 0.000 0.983 168 F HN 0.241 nan 8.300 nan 0.000 0.479 169 D N -1.052 119.455 120.400 0.179 0.000 2.224 169 D HA -0.127 4.513 4.640 0.000 0.000 0.205 169 D C 2.268 178.594 176.300 0.045 0.000 0.965 169 D CA 1.072 55.127 54.000 0.092 0.000 0.852 169 D CB -0.393 40.450 40.800 0.070 0.000 0.947 169 D HN 0.153 nan 8.370 nan 0.000 0.494 170 S N -0.039 115.681 115.700 0.034 0.000 2.357 170 S HA -0.053 4.417 4.470 0.000 0.000 0.221 170 S C 2.080 176.678 174.600 -0.004 0.000 1.031 170 S CA 0.486 58.691 58.200 0.009 0.000 0.982 170 S CB -0.151 63.051 63.200 0.004 0.000 0.853 170 S HN 0.144 nan 8.310 nan 0.000 0.458 171 I N 1.487 122.046 120.570 -0.017 0.000 2.226 171 I HA -0.145 4.025 4.170 0.000 0.000 0.245 171 I C 2.116 178.214 176.117 -0.032 0.000 1.100 171 I CA 1.332 62.610 61.300 -0.037 0.000 1.374 171 I CB -0.468 37.485 38.000 -0.078 0.000 1.057 171 I HN 0.252 nan 8.210 nan 0.000 0.413 172 D N 0.825 121.211 120.400 -0.024 0.000 2.221 172 D HA -0.232 4.408 4.640 0.000 0.000 0.204 172 D C 1.053 177.354 176.300 0.002 0.000 0.982 172 D CA 0.880 54.877 54.000 -0.006 0.000 0.857 172 D CB -0.343 40.472 40.800 0.024 0.000 0.934 172 D HN 0.371 nan 8.370 nan 0.000 0.475 173 N N -0.961 117.741 118.700 0.003 0.000 2.776 173 N HA -0.238 4.502 4.740 0.000 0.000 0.250 173 N C 0.834 176.349 175.510 0.010 0.000 1.112 173 N CA -0.037 53.015 53.050 0.003 0.000 0.733 173 N CB -1.030 37.456 38.487 -0.001 0.000 1.097 173 N HN 0.135 nan 8.380 nan 0.000 0.558 174 L N 0.900 122.134 121.223 0.018 0.000 2.095 174 L HA 0.251 4.591 4.340 0.000 0.000 0.204 174 L C 0.749 177.630 176.870 0.019 0.000 1.080 174 L CA 1.976 56.830 54.840 0.023 0.000 0.759 174 L CB 0.019 42.099 42.059 0.035 0.000 0.914 174 L HN 0.362 nan 8.230 nan 0.000 0.439 175 E N -0.683 119.528 120.200 0.018 0.000 2.275 175 E HA 0.564 4.914 4.350 0.000 0.000 0.270 175 E C -1.064 175.536 176.600 -0.001 0.000 0.882 175 E CA -0.500 55.906 56.400 0.011 0.000 0.758 175 E CB 1.592 31.304 29.700 0.019 0.000 1.195 175 E HN 0.254 nan 8.360 nan 0.000 0.419 176 A N 2.923 125.735 122.820 -0.014 0.000 2.440 176 A HA 0.571 4.891 4.320 0.000 0.000 0.251 176 A C 0.253 177.807 177.584 -0.050 0.000 1.089 176 A CA 0.280 52.299 52.037 -0.029 0.000 0.779 176 A CB 0.415 19.393 19.000 -0.037 0.000 1.022 176 A HN 0.694 nan 8.150 nan 0.000 0.492 177 A N 4.223 127.010 122.820 -0.055 0.000 2.477 177 A HA 0.503 4.823 4.320 0.000 0.000 0.246 177 A C -0.830 176.652 177.584 -0.171 0.000 1.078 177 A CA -0.940 51.047 52.037 -0.083 0.000 0.770 177 A CB -0.172 18.802 19.000 -0.045 0.000 1.011 177 A HN 0.704 nan 8.150 nan 0.000 0.494 178 P HA -0.058 nan 4.420 nan 0.000 0.231 178 P C 0.175 177.011 177.300 -0.773 0.000 1.158 178 P CA 1.463 64.236 63.100 -0.545 0.000 0.763 178 P CB 0.063 31.219 31.700 -0.906 0.000 0.805 179 H N -2.484 116.454 119.070 -0.219 0.000 3.234 179 H HA 0.175 4.731 4.556 -0.000 0.000 0.280 179 H C -0.875 174.407 175.328 -0.077 0.000 1.601 179 H CA -0.659 55.311 56.048 -0.130 0.000 1.198 179 H CB 0.135 29.824 29.762 -0.122 0.000 1.840 179 H HN -0.130 nan 8.280 nan 0.000 0.681 180 D N 1.442 121.913 120.400 0.119 0.000 2.277 180 D HA 0.072 4.712 4.640 0.000 0.000 0.249 180 D C 1.185 177.523 176.300 0.062 0.000 1.134 180 D CA -0.267 53.770 54.000 0.062 0.000 0.863 180 D CB 0.980 41.812 40.800 0.055 0.000 1.143 180 D HN 0.253 nan 8.370 nan 0.000 0.458 181 I N 3.711 124.306 120.570 0.041 0.000 2.394 181 I HA -0.117 4.053 4.170 0.000 0.000 0.251 181 I C 2.402 178.542 176.117 0.038 0.000 1.136 181 I CA 0.678 61.998 61.300 0.034 0.000 1.425 181 I CB -1.418 36.587 38.000 0.008 0.000 1.079 181 I HN 0.559 nan 8.210 nan 0.000 0.425 182 G N 0.941 109.766 108.800 0.043 0.000 2.766 182 G HA2 -0.402 3.558 3.960 0.000 0.000 0.222 182 G HA3 -0.402 3.558 3.960 0.000 0.000 0.222 182 G C 1.764 176.689 174.900 0.041 0.000 1.225 182 G CA 1.533 46.657 45.100 0.040 0.000 0.784 182 G HN 0.398 nan 8.290 nan 0.000 0.631 183 Y N 0.874 121.166 120.300 -0.013 0.000 2.128 183 Y HA -0.137 4.413 4.550 -0.000 0.000 0.284 183 Y C 3.014 178.912 175.900 -0.003 0.000 1.154 183 Y CA 2.027 60.119 58.100 -0.013 0.000 1.149 183 Y CB -0.334 38.113 38.460 -0.021 0.000 0.976 183 Y HN 0.058 nan 8.280 nan 0.000 0.505 184 V N 0.727 120.728 119.914 0.146 0.000 2.295 184 V HA -0.318 3.802 4.120 0.000 0.000 0.246 184 V C 2.392 178.469 176.094 -0.029 0.000 1.049 184 V CA 2.283 64.640 62.300 0.095 0.000 1.024 184 V CB -0.740 31.161 31.823 0.130 0.000 0.648 184 V HN 0.371 nan 8.190 nan 0.000 0.447 185 K N 0.006 120.343 120.400 -0.106 0.000 2.015 185 K HA -0.347 3.973 4.320 0.000 0.000 0.216 185 K C 2.291 178.626 176.600 -0.442 0.000 1.052 185 K CA 2.489 58.593 56.287 -0.306 0.000 0.937 185 K CB -0.282 32.071 32.500 -0.245 0.000 0.719 185 K HN 0.405 nan 8.250 nan 0.000 0.446 186 Q N 0.226 119.876 119.800 -0.251 0.000 2.061 186 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 186 Q C 1.808 177.727 176.000 -0.134 0.000 0.984 186 Q CA 2.231 57.940 55.803 -0.157 0.000 0.846 186 Q CB -0.475 28.162 28.738 -0.168 0.000 0.902 186 Q HN 0.451 nan 8.270 nan 0.000 0.421 187 A N 0.386 123.076 122.820 -0.217 0.000 1.883 187 A HA -0.241 4.079 4.320 0.000 0.000 0.217 187 A C 2.199 179.879 177.584 0.161 0.000 1.186 187 A CA 1.831 53.853 52.037 -0.024 0.000 0.624 187 A CB -0.846 18.120 19.000 -0.056 0.000 0.822 187 A HN 0.627 nan 8.150 nan 0.000 0.444 188 M N -1.286 118.331 119.600 0.028 0.000 2.089 188 M HA -0.228 4.252 4.480 0.000 0.000 0.257 188 M C 2.012 178.323 176.300 0.017 0.000 1.071 188 M CA 2.165 57.303 55.300 -0.271 0.000 1.096 188 M CB -0.343 32.070 32.600 -0.312 0.000 1.330 188 M HN 0.542 nan 8.290 nan 0.000 0.403 189 F N -1.681 118.307 119.950 0.063 0.000 2.084 189 F HA -0.285 4.242 4.527 0.000 0.000 0.296 189 F C 2.618 178.480 175.800 0.103 0.000 1.111 189 F CA 1.278 59.325 58.000 0.078 0.000 1.224 189 F CB -0.925 38.111 39.000 0.059 0.000 0.991 189 F HN 0.303 nan 8.300 nan 0.000 0.471 190 H N -1.216 117.974 119.070 0.199 0.000 2.426 190 H HA -0.263 4.293 4.556 -0.000 0.000 0.298 190 H C 2.031 177.401 175.328 0.069 0.000 1.107 190 H CA 2.070 58.182 56.048 0.107 0.000 1.298 190 H CB -0.129 29.676 29.762 0.073 0.000 1.377 190 H HN 0.341 nan 8.280 nan 0.000 0.519 191 Y N -0.049 120.234 120.300 -0.028 0.000 2.163 191 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 191 Y C 1.866 177.535 175.900 -0.386 0.000 1.112 191 Y CA 1.331 59.281 58.100 -0.251 0.000 1.104 191 Y CB -0.658 37.571 38.460 -0.385 0.000 1.016 191 Y HN -0.016 nan 8.280 nan 0.000 0.497 192 F N 1.108 120.920 119.950 -0.229 0.000 2.699 192 F HA -0.004 4.523 4.527 -0.000 0.000 0.298 192 F C 0.694 176.371 175.800 -0.205 0.000 1.154 192 F CA 1.112 58.859 58.000 -0.420 0.000 1.457 192 F CB -0.684 37.972 39.000 -0.574 0.000 1.106 192 F HN 0.127 nan 8.300 nan 0.000 0.585 193 Q N 0.106 119.926 119.800 0.033 0.000 2.459 193 Q HA -0.146 4.194 4.340 0.000 0.000 0.322 193 Q C -0.751 175.307 176.000 0.098 0.000 1.427 193 Q CA 0.417 56.242 55.803 0.036 0.000 0.861 193 Q CB -1.782 26.939 28.738 -0.029 0.000 1.137 193 Q HN 0.337 nan 8.270 nan 0.000 0.394 194 V N -3.865 116.122 119.914 0.123 0.000 3.102 194 V HA 0.740 4.860 4.120 0.000 0.000 0.312 194 V C -2.252 173.739 176.094 -0.171 0.000 1.135 194 V CA -1.391 60.940 62.300 0.051 0.000 1.022 194 V CB 2.051 33.958 31.823 0.141 0.000 1.056 194 V HN 0.032 nan 8.190 nan 0.000 0.436 195 P HA 0.254 nan 4.420 nan 0.000 0.245 195 P C -0.543 176.201 177.300 -0.927 0.000 1.199 195 P CA 0.786 63.551 63.100 -0.558 0.000 0.807 195 P CB 0.089 31.618 31.700 -0.285 0.000 1.002 196 D N -2.590 117.505 120.400 -0.509 0.000 2.610 196 D HA 0.250 4.890 4.640 0.000 0.000 0.271 196 D C 0.971 177.333 176.300 0.104 0.000 1.174 196 D CA -0.977 52.886 54.000 -0.229 0.000 0.949 196 D CB 0.783 41.505 40.800 -0.129 0.000 1.430 196 D HN -0.364 nan 8.370 nan 0.000 0.467 197 R N -0.534 120.022 120.500 0.094 0.000 2.105 197 R HA -0.029 4.311 4.340 0.000 0.000 0.239 197 R C 1.897 178.277 176.300 0.132 0.000 1.135 197 R CA 1.065 57.148 56.100 -0.029 0.000 0.967 197 R CB -0.579 29.332 30.300 -0.648 0.000 0.861 197 R HN 0.420 nan 8.270 nan 0.000 0.442 198 L N -0.374 120.889 121.223 0.066 0.000 2.187 198 L HA -0.124 4.216 4.340 0.000 0.000 0.213 198 L C 2.420 179.372 176.870 0.137 0.000 1.100 198 L CA 1.291 56.193 54.840 0.104 0.000 0.765 198 L CB -0.469 41.618 42.059 0.047 0.000 0.904 198 L HN 0.361 nan 8.230 nan 0.000 0.437 199 G N -0.461 108.417 108.800 0.131 0.000 2.484 199 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 199 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 199 G C 1.467 176.524 174.900 0.261 0.000 1.130 199 G CA 0.218 45.415 45.100 0.160 0.000 0.784 199 G HN 0.236 nan 8.290 nan 0.000 0.543 200 I N 0.774 121.494 120.570 0.251 0.000 2.394 200 I HA -0.043 4.127 4.170 0.000 0.000 0.251 200 I C 2.594 178.833 176.117 0.203 0.000 1.136 200 I CA 0.546 61.952 61.300 0.177 0.000 1.425 200 I CB -0.088 37.989 38.000 0.130 0.000 1.079 200 I HN 0.101 nan 8.210 nan 0.000 0.425 201 L N -0.011 121.354 121.223 0.236 0.000 2.042 201 L HA -0.264 4.076 4.340 0.000 0.000 0.210 201 L C 2.662 179.677 176.870 0.241 0.000 1.076 201 L CA 2.070 57.061 54.840 0.253 0.000 0.749 201 L CB -1.539 40.694 42.059 0.291 0.000 0.893 201 L HN 0.421 nan 8.230 nan 0.000 0.432 202 T N -3.881 110.776 114.554 0.172 0.000 2.720 202 T HA -0.240 4.110 4.350 0.000 0.000 0.268 202 T C 1.695 176.419 174.700 0.039 0.000 1.037 202 T CA 1.213 63.362 62.100 0.082 0.000 1.144 202 T CB -0.652 68.201 68.868 -0.025 0.000 0.864 202 T HN 0.390 nan 8.240 nan 0.000 0.444 203 H N 0.859 119.997 119.070 0.114 0.000 2.561 203 H HA 0.197 4.753 4.556 -0.000 0.000 0.278 203 H C 1.805 177.232 175.328 0.165 0.000 1.014 203 H CA 0.806 56.953 56.048 0.167 0.000 1.211 203 H CB 0.033 29.894 29.762 0.165 0.000 1.365 203 H HN 0.407 nan 8.280 nan 0.000 0.594 204 L N -1.510 119.747 121.223 0.057 0.000 2.609 204 L HA 0.052 4.392 4.340 0.000 0.000 0.230 204 L C 1.141 177.634 176.870 -0.628 0.000 1.064 204 L CA 0.138 54.782 54.840 -0.327 0.000 0.873 204 L CB 0.169 41.836 42.059 -0.653 0.000 1.139 204 L HN 0.066 nan 8.230 nan 0.000 0.490 205 Y N -0.839 119.502 120.300 0.068 0.000 2.893 205 Y HA 0.207 4.757 4.550 -0.000 0.000 0.195 205 Y C 2.530 178.477 175.900 0.079 0.000 0.964 205 Y CA -0.299 57.823 58.100 0.036 0.000 1.596 205 Y CB -0.490 37.976 38.460 0.009 0.000 1.247 205 Y HN -0.306 nan 8.280 nan 0.000 0.464 206 R N 0.767 121.405 120.500 0.230 0.000 2.096 206 R HA -0.171 4.169 4.340 0.000 0.000 0.240 206 R C 1.461 177.832 176.300 0.119 0.000 1.139 206 R CA 2.334 58.518 56.100 0.139 0.000 0.952 206 R CB -0.280 30.075 30.300 0.092 0.000 0.854 206 R HN 0.463 nan 8.270 nan 0.000 0.436 207 D N -0.567 119.896 120.400 0.106 0.000 2.144 207 D HA -0.117 4.523 4.640 0.000 0.000 0.207 207 D C 0.210 176.598 176.300 0.147 0.000 0.970 207 D CA 0.224 54.275 54.000 0.084 0.000 0.853 207 D CB -0.248 40.555 40.800 0.006 0.000 1.007 207 D HN 0.030 nan 8.370 nan 0.000 0.469 208 F N 2.182 122.149 119.950 0.028 0.000 1.859 208 F HA -0.255 4.272 4.527 -0.000 0.000 0.456 208 F C -0.143 175.675 175.800 0.030 0.000 0.847 208 F CA 0.074 58.080 58.000 0.010 0.000 0.947 208 F CB 0.006 38.957 39.000 -0.082 0.000 0.737 208 F HN -0.182 nan 8.300 nan 0.000 0.516 209 D N 5.600 125.674 120.400 -0.544 0.000 2.440 209 D HA 0.155 4.795 4.640 0.000 0.000 0.252 209 D C 0.762 176.670 176.300 -0.653 0.000 1.180 209 D CA -0.541 53.168 54.000 -0.485 0.000 0.894 209 D CB 1.382 42.112 40.800 -0.117 0.000 1.111 209 D HN 0.611 nan 8.370 nan 0.000 0.544 210 K N 2.180 121.981 120.400 -0.998 0.000 2.160 210 K HA -0.185 4.135 4.320 0.000 0.000 0.206 210 K C 1.688 178.232 176.600 -0.092 0.000 1.047 210 K CA 1.596 57.531 56.287 -0.587 0.000 0.930 210 K CB -0.095 32.113 32.500 -0.487 0.000 0.720 210 K HN 0.491 nan 8.250 nan 0.000 0.450 211 C N 0.114 119.360 119.300 -0.089 0.000 2.486 211 C HA 0.115 4.575 4.460 0.000 0.000 0.279 211 C C 2.662 177.711 174.990 0.097 0.000 1.302 211 C CA 0.264 59.296 59.018 0.024 0.000 1.720 211 C CB -0.775 26.963 27.740 -0.002 0.000 2.030 211 C HN 0.488 nan 8.230 nan 0.000 0.490 212 R N -0.343 120.216 120.500 0.099 0.000 2.066 212 R HA -0.090 4.250 4.340 0.000 0.000 0.232 212 R C 2.118 178.599 176.300 0.300 0.000 1.131 212 R CA 1.798 57.997 56.100 0.166 0.000 0.955 212 R CB -1.223 29.168 30.300 0.152 0.000 0.851 212 R HN 0.634 nan 8.270 nan 0.000 0.432 213 F N 1.047 121.140 119.950 0.239 0.000 2.095 213 F HA -0.200 4.327 4.527 0.000 0.000 0.298 213 F C 2.268 178.274 175.800 0.343 0.000 1.104 213 F CA 1.826 60.077 58.000 0.419 0.000 1.232 213 F CB -0.327 38.933 39.000 0.433 0.000 0.987 213 F HN 0.116 nan 8.300 nan 0.000 0.475 214 A N 0.022 123.144 122.820 0.502 0.000 2.019 214 A HA -0.062 4.258 4.320 0.000 0.000 0.219 214 A C 2.426 180.104 177.584 0.157 0.000 1.164 214 A CA 1.413 53.660 52.037 0.349 0.000 0.644 214 A CB -1.785 17.409 19.000 0.324 0.000 0.805 214 A HN 0.504 nan 8.150 nan 0.000 0.449 215 G N -1.100 107.788 108.800 0.145 0.000 2.475 215 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 215 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 215 G C 1.313 176.131 174.900 -0.138 0.000 1.125 215 G CA 1.116 46.265 45.100 0.082 0.000 0.755 215 G HN 0.513 nan 8.290 nan 0.000 0.565 216 F N 1.137 120.744 119.950 -0.572 0.000 2.307 216 F HA -0.099 4.428 4.527 -0.000 0.000 0.301 216 F C 2.515 178.048 175.800 -0.445 0.000 1.076 216 F CA 0.497 57.905 58.000 -0.985 0.000 1.383 216 F CB -0.675 37.723 39.000 -1.002 0.000 1.055 216 F HN 0.252 nan 8.300 nan 0.000 0.526 217 C N 1.359 120.476 119.300 -0.305 0.000 2.403 217 C HA -0.218 4.242 4.460 0.000 0.000 0.277 217 C C 2.967 177.860 174.990 -0.161 0.000 1.248 217 C CA 1.476 60.354 59.018 -0.233 0.000 1.762 217 C CB -1.266 26.428 27.740 -0.077 0.000 2.014 217 C HN 0.501 nan 8.230 nan 0.000 0.486 218 R N -0.114 120.290 120.500 -0.161 0.000 2.235 218 R HA -0.030 4.310 4.340 0.000 0.000 0.213 218 R C 2.158 178.374 176.300 -0.140 0.000 1.059 218 R CA 0.741 56.788 56.100 -0.088 0.000 0.997 218 R CB -0.096 30.178 30.300 -0.042 0.000 0.884 218 R HN 0.514 nan 8.270 nan 0.000 0.462 219 K N 0.658 120.875 120.400 -0.305 0.000 2.076 219 K HA -0.013 4.307 4.320 0.000 0.000 0.204 219 K C 1.967 178.444 176.600 -0.204 0.000 1.051 219 K CA 1.023 57.154 56.287 -0.261 0.000 0.949 219 K CB -0.137 32.151 32.500 -0.354 0.000 0.726 219 K HN 0.157 nan 8.250 nan 0.000 0.443 220 I N 1.117 121.492 120.570 -0.325 0.000 2.394 220 I HA -0.190 3.980 4.170 0.000 0.000 0.251 220 I C 2.276 178.414 176.117 0.034 0.000 1.136 220 I CA 1.024 62.269 61.300 -0.092 0.000 1.425 220 I CB -0.315 37.615 38.000 -0.116 0.000 1.079 220 I HN -0.011 nan 8.210 nan 0.000 0.425 221 A N 0.254 123.071 122.820 -0.006 0.000 1.969 221 A HA -0.170 4.150 4.320 0.000 0.000 0.218 221 A C 2.249 179.665 177.584 -0.281 0.000 1.169 221 A CA 1.359 53.159 52.037 -0.395 0.000 0.635 221 A CB -0.434 18.398 19.000 -0.279 0.000 0.810 221 A HN 0.421 nan 8.150 nan 0.000 0.445 222 E N -0.634 119.482 120.200 -0.141 0.000 2.031 222 E HA -0.128 4.222 4.350 0.000 0.000 0.193 222 E C 2.181 178.705 176.600 -0.127 0.000 0.994 222 E CA 0.900 57.244 56.400 -0.093 0.000 0.800 222 E CB -0.396 29.299 29.700 -0.007 0.000 0.752 222 E HN 0.589 nan 8.360 nan 0.000 0.447 223 G N 0.949 109.685 108.800 -0.108 0.000 2.432 223 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 223 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 223 G C 1.632 176.315 174.900 -0.361 0.000 1.135 223 G CA 0.802 45.673 45.100 -0.381 0.000 0.767 223 G HN 0.327 nan 8.290 nan 0.000 0.550 224 A N -0.172 122.489 122.820 -0.266 0.000 2.015 224 A HA 0.001 4.321 4.320 0.000 0.000 0.219 224 A C 2.294 179.722 177.584 -0.261 0.000 1.163 224 A CA 2.003 53.878 52.037 -0.270 0.000 0.646 224 A CB -0.236 18.544 19.000 -0.368 0.000 0.806 224 A HN 0.365 nan 8.150 nan 0.000 0.448 225 Q N -0.230 119.421 119.800 -0.249 0.000 2.123 225 Q HA -0.098 4.242 4.340 0.000 0.000 0.199 225 Q C 2.154 178.053 176.000 -0.169 0.000 0.966 225 Q CA 1.502 57.188 55.803 -0.195 0.000 0.845 225 Q CB -0.174 28.464 28.738 -0.165 0.000 0.907 225 Q HN 0.722 nan 8.270 nan 0.000 0.439 226 Q N -1.202 118.482 119.800 -0.193 0.000 2.437 226 Q HA 0.052 4.392 4.340 0.000 0.000 0.210 226 Q C 0.778 176.668 176.000 -0.184 0.000 0.972 226 Q CA 1.118 56.813 55.803 -0.180 0.000 0.903 226 Q CB 0.093 28.700 28.738 -0.219 0.000 0.967 226 Q HN 0.463 nan 8.270 nan 0.000 0.486 227 G N 2.001 110.677 108.800 -0.207 0.000 2.131 227 G HA2 -0.240 3.720 3.960 0.000 0.000 0.201 227 G HA3 -0.240 3.720 3.960 0.000 0.000 0.201 227 G C -0.586 174.193 174.900 -0.202 0.000 1.000 227 G CA 0.018 45.011 45.100 -0.179 0.000 0.680 227 G HN 0.430 nan 8.290 nan 0.000 0.514 228 D N 0.467 120.701 120.400 -0.276 0.000 2.363 228 D HA 0.436 5.076 4.640 0.000 0.000 0.263 228 D C 0.007 176.180 176.300 -0.212 0.000 1.258 228 D CA -1.420 52.416 54.000 -0.272 0.000 0.907 228 D CB 0.931 41.464 40.800 -0.444 0.000 1.107 228 D HN 0.117 nan 8.370 nan 0.000 0.495 229 P HA -0.226 nan 4.420 nan 0.000 0.217 229 P C 1.355 178.425 177.300 -0.384 0.000 1.158 229 P CA 0.624 63.471 63.100 -0.422 0.000 0.887 229 P CB 0.096 31.483 31.700 -0.522 0.000 0.792 230 L N -0.729 120.401 121.223 -0.155 0.000 2.005 230 L HA -0.108 4.232 4.340 0.000 0.000 0.207 230 L C 2.207 179.138 176.870 0.101 0.000 1.072 230 L CA 2.048 56.909 54.840 0.035 0.000 0.744 230 L CB -1.512 40.597 42.059 0.083 0.000 0.895 230 L HN -0.131 nan 8.230 nan 0.000 0.433 231 S N -0.113 115.611 115.700 0.041 0.000 2.359 231 S HA -0.243 4.227 4.470 0.000 0.000 0.223 231 S C 1.991 176.661 174.600 0.117 0.000 1.039 231 S CA 1.685 59.928 58.200 0.072 0.000 1.042 231 S CB -0.454 62.729 63.200 -0.028 0.000 0.915 231 S HN 0.439 nan 8.310 nan 0.000 0.439 232 R N -0.523 119.981 120.500 0.008 0.000 2.127 232 R HA -0.147 4.193 4.340 0.000 0.000 0.238 232 R C 2.235 178.602 176.300 0.112 0.000 1.134 232 R CA 1.621 57.728 56.100 0.011 0.000 0.975 232 R CB -0.460 29.793 30.300 -0.078 0.000 0.865 232 R HN 0.540 nan 8.270 nan 0.000 0.447 233 Y N 1.367 121.667 120.300 0.001 0.000 2.133 233 Y HA -0.180 4.370 4.550 0.000 0.000 0.287 233 Y C 2.003 177.971 175.900 0.114 0.000 1.134 233 Y CA 1.543 59.688 58.100 0.075 0.000 1.133 233 Y CB -0.224 38.319 38.460 0.138 0.000 0.987 233 Y HN -0.103 nan 8.280 nan 0.000 0.502 234 I N -0.886 119.789 120.570 0.174 0.000 2.264 234 I HA -0.331 3.839 4.170 0.000 0.000 0.248 234 I C 1.905 178.017 176.117 -0.009 0.000 1.111 234 I CA 1.507 62.828 61.300 0.036 0.000 1.382 234 I CB -0.533 37.481 38.000 0.024 0.000 1.060 234 I HN 0.148 nan 8.210 nan 0.000 0.418 235 F N 0.532 120.468 119.950 -0.023 0.000 2.325 235 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 235 F C 2.617 178.383 175.800 -0.058 0.000 1.090 235 F CA 1.021 58.999 58.000 -0.036 0.000 1.392 235 F CB -0.193 38.764 39.000 -0.071 0.000 1.053 235 F HN -0.140 nan 8.300 nan 0.000 0.521 236 R N 0.641 121.182 120.500 0.067 0.000 2.062 236 R HA -0.086 4.254 4.340 0.000 0.000 0.231 236 R C 2.235 178.501 176.300 -0.057 0.000 1.136 236 R CA 1.216 57.304 56.100 -0.018 0.000 0.948 236 R CB -0.135 30.127 30.300 -0.064 0.000 0.845 236 R HN -0.150 nan 8.270 nan 0.000 0.430 237 K N 0.175 120.494 120.400 -0.136 0.000 2.103 237 K HA -0.078 4.242 4.320 0.000 0.000 0.207 237 K C 1.939 178.557 176.600 0.029 0.000 1.048 237 K CA 1.570 57.828 56.287 -0.048 0.000 0.930 237 K CB -0.515 31.969 32.500 -0.027 0.000 0.716 237 K HN 0.286 nan 8.250 nan 0.000 0.444 238 A N 0.915 123.783 122.820 0.080 0.000 1.969 238 A HA -0.028 4.292 4.320 0.000 0.000 0.218 238 A C 2.483 179.989 177.584 -0.131 0.000 1.169 238 A CA 1.838 53.815 52.037 -0.100 0.000 0.635 238 A CB -0.943 18.030 19.000 -0.046 0.000 0.810 238 A HN 0.372 nan 8.150 nan 0.000 0.445 239 G N -0.344 108.439 108.800 -0.028 0.000 2.418 239 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 239 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 239 G C 1.421 176.397 174.900 0.126 0.000 1.158 239 G CA 0.983 46.127 45.100 0.074 0.000 0.771 239 G HN 0.646 nan 8.290 nan 0.000 0.545 240 E N -0.378 119.842 120.200 0.033 0.000 2.058 240 E HA -0.128 4.222 4.350 0.000 0.000 0.194 240 E C 2.665 179.259 176.600 -0.010 0.000 0.997 240 E CA 0.970 57.377 56.400 0.012 0.000 0.801 240 E CB -0.167 29.527 29.700 -0.011 0.000 0.746 240 E HN 0.235 nan 8.360 nan 0.000 0.450 241 M N 0.334 119.871 119.600 -0.105 0.000 2.149 241 M HA -0.151 4.330 4.480 0.000 0.000 0.261 241 M C 2.313 178.645 176.300 0.054 0.000 1.064 241 M CA 1.379 56.595 55.300 -0.139 0.000 1.102 241 M CB -0.874 31.415 32.600 -0.519 0.000 1.369 241 M HN 0.137 nan 8.290 nan 0.000 0.408 242 L N -1.198 120.037 121.223 0.021 0.000 2.044 242 L HA -0.067 4.273 4.340 0.000 0.000 0.205 242 L C 2.650 179.710 176.870 0.316 0.000 1.075 242 L CA 1.208 56.130 54.840 0.137 0.000 0.747 242 L CB -1.511 40.639 42.059 0.153 0.000 0.903 242 L HN 0.354 nan 8.230 nan 0.000 0.435 243 G N 0.466 109.406 108.800 0.233 0.000 2.556 243 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 243 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 243 G C 1.678 176.553 174.900 -0.041 0.000 1.156 243 G CA 0.802 45.803 45.100 -0.166 0.000 0.766 243 G HN 0.314 nan 8.290 nan 0.000 0.583 244 R N -0.618 119.906 120.500 0.040 0.000 2.237 244 R HA -0.007 4.333 4.340 0.000 0.000 0.219 244 R C 2.149 178.461 176.300 0.019 0.000 1.080 244 R CA 1.027 57.135 56.100 0.015 0.000 0.995 244 R CB -0.371 29.922 30.300 -0.012 0.000 0.875 244 R HN 0.475 nan 8.270 nan 0.000 0.462 245 H N 0.597 119.669 119.070 0.004 0.000 2.395 245 H HA 0.016 4.572 4.556 0.000 0.000 0.299 245 H C 2.010 177.357 175.328 0.032 0.000 1.070 245 H CA 1.062 57.126 56.048 0.027 0.000 1.356 245 H CB 0.140 29.934 29.762 0.053 0.000 1.401 245 H HN -0.008 nan 8.280 nan 0.000 0.524 246 I N -0.070 120.595 120.570 0.158 0.000 2.202 246 I HA -0.199 3.971 4.170 0.000 0.000 0.242 246 I C 2.229 178.365 176.117 0.032 0.000 1.091 246 I CA 0.845 62.194 61.300 0.083 0.000 1.368 246 I CB -0.987 37.042 38.000 0.049 0.000 1.058 246 I HN 0.111 nan 8.210 nan 0.000 0.410 247 V N 1.612 121.537 119.914 0.017 0.000 2.453 247 V HA -0.293 3.827 4.120 0.000 0.000 0.252 247 V C 2.766 178.864 176.094 0.006 0.000 1.068 247 V CA 1.828 64.136 62.300 0.012 0.000 1.070 247 V CB -1.205 30.615 31.823 -0.004 0.000 0.664 247 V HN 0.479 nan 8.190 nan 0.000 0.461 248 A N 0.175 122.992 122.820 -0.005 0.000 1.968 248 A HA -0.060 4.260 4.320 0.000 0.000 0.217 248 A C 2.198 179.785 177.584 0.004 0.000 1.169 248 A CA 1.731 53.760 52.037 -0.013 0.000 0.638 248 A CB -0.365 18.605 19.000 -0.050 0.000 0.812 248 A HN 0.722 nan 8.150 nan 0.000 0.446 249 V N -2.870 117.050 119.914 0.010 0.000 3.650 249 V HA 0.172 4.292 4.120 0.000 0.000 0.271 249 V C 1.853 177.949 176.094 0.005 0.000 1.281 249 V CA 0.523 62.828 62.300 0.008 0.000 1.120 249 V CB -0.686 31.142 31.823 0.008 0.000 0.856 249 V HN 0.392 nan 8.190 nan 0.000 0.443 250 L N 0.510 121.743 121.223 0.016 0.000 2.043 250 L HA -0.061 4.279 4.340 0.000 0.000 0.212 250 L C 0.102 177.031 176.870 0.099 0.000 1.075 250 L CA 2.071 56.942 54.840 0.052 0.000 0.752 250 L CB -1.840 40.250 42.059 0.053 0.000 0.891 250 L HN 0.394 nan 8.230 nan 0.000 0.432 251 P HA -0.121 nan 4.420 nan 0.000 0.226 251 P C 1.133 178.472 177.300 0.064 0.000 1.153 251 P CA 0.993 64.145 63.100 0.087 0.000 0.777 251 P CB 0.167 31.902 31.700 0.059 0.000 0.794 252 E N -0.658 119.560 120.200 0.030 0.000 2.190 252 E HA 0.079 4.429 4.350 0.000 0.000 0.191 252 E C 0.697 177.278 176.600 -0.032 0.000 0.978 252 E CA -0.040 56.362 56.400 0.003 0.000 0.839 252 E CB -0.480 29.218 29.700 -0.003 0.000 0.787 252 E HN 0.188 nan 8.360 nan 0.000 0.473 253 I N 2.184 122.714 120.570 -0.068 0.000 2.826 253 I HA -0.119 4.051 4.170 0.000 0.000 0.295 253 I C 0.668 176.672 176.117 -0.188 0.000 1.213 253 I CA 0.364 61.549 61.300 -0.192 0.000 1.436 253 I CB 0.181 37.948 38.000 -0.388 0.000 1.348 253 I HN 0.075 nan 8.210 nan 0.000 0.570 254 D N 8.898 129.180 120.400 -0.196 0.000 2.348 254 D HA 0.106 4.746 4.640 0.000 0.000 0.253 254 D C -1.730 174.440 176.300 -0.217 0.000 1.161 254 D CA -1.532 52.379 54.000 -0.150 0.000 0.876 254 D CB 1.655 42.389 40.800 -0.111 0.000 1.160 254 D HN 0.247 nan 8.370 nan 0.000 0.459 255 P HA -0.121 nan 4.420 nan 0.000 0.234 255 P C 1.330 178.639 177.300 0.015 0.000 1.162 255 P CA 0.494 63.602 63.100 0.013 0.000 0.759 255 P CB 0.115 31.802 31.700 -0.022 0.000 0.813 256 V N -4.683 115.190 119.914 -0.067 0.000 2.788 256 V HA -0.033 4.087 4.120 0.000 0.000 0.251 256 V C 1.837 177.912 176.094 -0.031 0.000 1.068 256 V CA 1.017 63.301 62.300 -0.026 0.000 1.090 256 V CB -1.191 30.610 31.823 -0.037 0.000 0.710 256 V HN 0.013 nan 8.190 nan 0.000 0.467 257 L N -0.676 120.461 121.223 -0.143 0.000 2.376 257 L HA 0.115 4.455 4.340 0.000 0.000 0.219 257 L C 2.387 179.239 176.870 -0.030 0.000 1.133 257 L CA 1.735 56.496 54.840 -0.132 0.000 0.816 257 L CB -0.905 41.020 42.059 -0.224 0.000 0.933 257 L HN 0.376 nan 8.230 nan 0.000 0.449 258 F N -0.060 119.949 119.950 0.097 0.000 2.293 258 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 258 F C 1.926 177.828 175.800 0.170 0.000 1.086 258 F CA 0.028 58.138 58.000 0.183 0.000 1.375 258 F CB 0.172 39.319 39.000 0.244 0.000 1.045 258 F HN 0.215 nan 8.300 nan 0.000 0.516 259 Q N -0.360 119.609 119.800 0.281 0.000 2.226 259 Q HA 0.435 4.775 4.340 0.000 0.000 0.171 259 Q C 0.672 176.747 176.000 0.124 0.000 1.077 259 Q CA 0.131 56.042 55.803 0.181 0.000 1.135 259 Q CB -0.031 28.782 28.738 0.126 0.000 1.413 259 Q HN 0.242 nan 8.270 nan 0.000 0.589 260 G N 0.639 109.488 108.800 0.082 0.000 2.916 260 G HA2 -0.229 3.731 3.960 0.000 0.000 0.533 260 G HA3 -0.229 3.731 3.960 0.000 0.000 0.533 260 G C -0.595 174.336 174.900 0.053 0.000 1.516 260 G CA -0.523 44.611 45.100 0.056 0.000 0.944 260 G HN 0.339 nan 8.290 nan 0.000 0.555 261 K N -0.176 120.243 120.400 0.032 0.000 2.344 261 K HA 0.247 4.567 4.320 0.000 0.000 0.260 261 K C 1.794 178.407 176.600 0.022 0.000 0.988 261 K CA 0.598 56.895 56.287 0.016 0.000 0.909 261 K CB 0.130 32.634 32.500 0.006 0.000 0.968 261 K HN 1.267 nan 8.250 nan 0.000 0.505 262 I N -0.227 120.342 120.570 -0.003 0.000 3.787 262 I HA -0.447 3.723 4.170 0.000 0.000 0.163 262 I C 0.840 176.981 176.117 0.040 0.000 0.505 262 I CA 1.506 62.802 61.300 -0.008 0.000 1.253 262 I CB -1.034 36.965 38.000 -0.002 0.000 1.145 262 I HN 1.104 nan 8.210 nan 0.000 0.235 263 G N -0.042 108.809 108.800 0.086 0.000 2.564 263 G HA2 -0.331 3.629 3.960 0.000 0.000 0.273 263 G HA3 -0.331 3.629 3.960 0.000 0.000 0.273 263 G C -0.312 174.736 174.900 0.247 0.000 1.242 263 G CA 0.148 45.364 45.100 0.193 0.000 0.951 263 G HN 0.897 nan 8.290 nan 0.000 0.564 264 L N 3.356 124.825 121.223 0.409 0.000 2.500 264 L HA 0.532 4.872 4.340 0.000 0.000 0.272 264 L C -1.775 175.249 176.870 0.256 0.000 1.149 264 L CA -1.060 53.981 54.840 0.335 0.000 0.897 264 L CB 0.537 42.861 42.059 0.443 0.000 1.178 264 L HN 0.377 nan 8.230 nan 0.000 0.473 265 P HA 0.299 nan 4.420 nan 0.000 0.287 265 P C -1.005 176.336 177.300 0.068 0.000 1.294 265 P CA 0.133 63.286 63.100 0.088 0.000 0.776 265 P CB 0.611 32.337 31.700 0.043 0.000 0.889 266 I N 4.086 124.694 120.570 0.062 0.000 2.382 266 I HA 0.218 4.388 4.170 0.000 0.000 0.285 266 I C -0.110 175.966 176.117 -0.069 0.000 1.007 266 I CA -1.115 60.194 61.300 0.016 0.000 1.142 266 I CB 1.389 39.423 38.000 0.057 0.000 1.289 266 I HN 0.123 nan 8.210 nan 0.000 0.453 267 L N 7.346 128.532 121.223 -0.063 0.000 2.360 267 L HA 0.274 4.614 4.340 0.000 0.000 0.276 267 L C -0.555 176.201 176.870 -0.189 0.000 1.121 267 L CA 0.278 55.059 54.840 -0.097 0.000 0.845 267 L CB 0.519 42.547 42.059 -0.052 0.000 1.143 267 L HN 0.654 nan 8.230 nan 0.000 0.452 268 C N 5.437 124.533 119.300 -0.341 0.000 2.291 268 C HA 0.614 5.074 4.460 0.000 0.000 0.322 268 C C 0.051 174.736 174.990 -0.509 0.000 1.205 268 C CA -1.068 57.501 59.018 -0.748 0.000 1.495 268 C CB 0.381 27.155 27.740 -1.610 0.000 2.127 268 C HN 0.569 nan 8.230 nan 0.000 0.452 269 V N 3.012 122.848 119.914 -0.129 0.000 2.630 269 V HA 0.980 5.100 4.120 0.000 0.000 0.305 269 V C 0.503 176.773 176.094 0.294 0.000 1.046 269 V CA 0.431 62.759 62.300 0.046 0.000 0.934 269 V CB 1.455 33.302 31.823 0.040 0.000 1.003 269 V HN 1.284 nan 8.190 nan 0.000 0.451 270 G N 2.755 111.694 108.800 0.231 0.000 2.640 270 G HA2 -0.054 3.906 3.960 0.000 0.000 0.686 270 G HA3 -0.054 3.906 3.960 0.000 0.000 0.686 270 G C 0.259 175.300 174.900 0.235 0.000 1.229 270 G CA -0.164 45.073 45.100 0.227 0.000 0.796 270 G HN 0.692 nan 8.290 nan 0.000 0.654 271 S N -0.110 115.663 115.700 0.122 0.000 2.402 271 S HA -0.102 4.368 4.470 0.000 0.000 0.229 271 S C 2.692 177.343 174.600 0.085 0.000 1.021 271 S CA 1.512 59.767 58.200 0.091 0.000 0.974 271 S CB -0.079 63.157 63.200 0.060 0.000 0.800 271 S HN 0.999 nan 8.310 nan 0.000 0.484 272 V N 0.429 120.356 119.914 0.022 0.000 2.453 272 V HA -0.225 3.895 4.120 0.000 0.000 0.252 272 V C 1.722 177.801 176.094 -0.025 0.000 1.068 272 V CA 1.432 63.707 62.300 -0.041 0.000 1.070 272 V CB -1.009 30.708 31.823 -0.176 0.000 0.664 272 V HN 0.641 nan 8.190 nan 0.000 0.461 273 W N 0.374 121.698 121.300 0.040 0.000 2.560 273 W HA -0.126 4.534 4.660 0.000 0.000 0.252 273 W C 2.273 178.796 176.519 0.007 0.000 1.242 273 W CA 0.861 58.218 57.345 0.020 0.000 1.242 273 W CB -0.422 28.973 29.460 -0.109 0.000 1.136 273 W HN 0.197 nan 8.180 nan 0.000 0.625 274 K N -0.430 120.074 120.400 0.174 0.000 2.148 274 K HA -0.055 4.265 4.320 0.000 0.000 0.204 274 K C 1.434 178.103 176.600 0.114 0.000 1.050 274 K CA 1.134 57.480 56.287 0.100 0.000 0.942 274 K CB -0.292 32.237 32.500 0.048 0.000 0.724 274 K HN -0.147 nan 8.250 nan 0.000 0.446 275 S N 1.053 116.818 115.700 0.108 0.000 2.667 275 S HA -0.000 4.470 4.470 0.000 0.000 0.251 275 S C 0.480 175.148 174.600 0.113 0.000 1.075 275 S CA -0.582 57.633 58.200 0.025 0.000 1.130 275 S CB -0.372 62.768 63.200 -0.099 0.000 0.795 275 S HN 0.421 nan 8.310 nan 0.000 0.462 276 W N 2.783 124.111 121.300 0.047 0.000 2.305 276 W HA -0.246 4.414 4.660 0.000 0.000 0.308 276 W C 1.094 177.625 176.519 0.020 0.000 1.226 276 W CA 1.340 58.744 57.345 0.098 0.000 1.253 276 W CB -0.079 29.508 29.460 0.210 0.000 1.146 276 W HN 0.383 nan 8.180 nan 0.000 0.507 277 E N 0.826 120.899 120.200 -0.212 0.000 2.169 277 E HA -0.253 4.097 4.350 0.000 0.000 0.202 277 E C 2.037 178.430 176.600 -0.346 0.000 1.016 277 E CA 2.089 58.292 56.400 -0.328 0.000 0.817 277 E CB -0.929 28.675 29.700 -0.160 0.000 0.736 277 E HN 0.506 nan 8.360 nan 0.000 0.462 278 L N -0.430 120.636 121.223 -0.262 0.000 2.554 278 L HA 0.106 4.446 4.340 0.000 0.000 0.225 278 L C 2.181 179.001 176.870 -0.083 0.000 1.104 278 L CA 0.004 54.719 54.840 -0.208 0.000 0.866 278 L CB 0.015 41.853 42.059 -0.368 0.000 1.047 278 L HN 0.002 nan 8.230 nan 0.000 0.468 279 L N -0.516 120.630 121.223 -0.127 0.000 2.463 279 L HA 0.026 4.366 4.340 0.000 0.000 0.219 279 L C 2.455 179.196 176.870 -0.215 0.000 1.088 279 L CA 0.313 55.114 54.840 -0.064 0.000 0.849 279 L CB -0.217 41.861 42.059 0.032 0.000 1.012 279 L HN 0.171 nan 8.230 nan 0.000 0.468 280 K N 1.216 121.215 120.400 -0.669 0.000 1.988 280 K HA -0.311 4.009 4.320 0.000 0.000 0.221 280 K C 1.990 178.441 176.600 -0.249 0.000 1.053 280 K CA 2.287 58.052 56.287 -0.870 0.000 0.959 280 K CB -0.124 31.683 32.500 -1.155 0.000 0.728 280 K HN 0.231 nan 8.250 nan 0.000 0.447 281 E N -0.763 119.317 120.200 -0.200 0.000 2.048 281 E HA -0.215 4.135 4.350 0.000 0.000 0.202 281 E C 1.976 178.577 176.600 0.001 0.000 1.021 281 E CA 1.698 58.050 56.400 -0.079 0.000 0.825 281 E CB -0.466 29.191 29.700 -0.071 0.000 0.756 281 E HN 0.568 nan 8.360 nan 0.000 0.454 282 G N 0.255 109.062 108.800 0.012 0.000 2.469 282 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 282 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 282 G C 1.370 176.339 174.900 0.116 0.000 1.150 282 G CA 0.920 46.049 45.100 0.048 0.000 0.763 282 G HN 0.358 nan 8.290 nan 0.000 0.561 283 F N 1.027 120.989 119.950 0.020 0.000 2.075 283 F HA 0.047 4.574 4.527 0.000 0.000 0.297 283 F C 2.588 178.463 175.800 0.125 0.000 1.113 283 F CA 1.252 59.319 58.000 0.112 0.000 1.218 283 F CB -0.312 38.841 39.000 0.255 0.000 0.984 283 F HN 0.048 nan 8.300 nan 0.000 0.472 284 L N -0.520 120.833 121.223 0.216 0.000 2.042 284 L HA -0.234 4.106 4.340 0.000 0.000 0.210 284 L C 2.404 179.314 176.870 0.067 0.000 1.076 284 L CA 1.023 55.938 54.840 0.125 0.000 0.749 284 L CB -0.883 41.200 42.059 0.040 0.000 0.893 284 L HN 0.271 nan 8.230 nan 0.000 0.432 285 L N 0.157 121.406 121.223 0.044 0.000 1.970 285 L HA -0.206 4.134 4.340 0.000 0.000 0.212 285 L C 2.671 179.550 176.870 0.015 0.000 1.071 285 L CA 2.207 57.067 54.840 0.034 0.000 0.751 285 L CB -0.778 41.297 42.059 0.027 0.000 0.889 285 L HN 0.164 nan 8.230 nan 0.000 0.432 286 A N -0.751 122.061 122.820 -0.015 0.000 1.908 286 A HA -0.209 4.111 4.320 0.000 0.000 0.218 286 A C 2.382 179.936 177.584 -0.051 0.000 1.181 286 A CA 2.098 54.114 52.037 -0.036 0.000 0.627 286 A CB -1.003 17.967 19.000 -0.050 0.000 0.818 286 A HN 0.536 nan 8.150 nan 0.000 0.445 287 L N -0.756 120.408 121.223 -0.098 0.000 2.027 287 L HA -0.158 4.182 4.340 0.000 0.000 0.206 287 L C 2.754 179.661 176.870 0.061 0.000 1.074 287 L CA 2.124 56.934 54.840 -0.051 0.000 0.745 287 L CB -0.593 41.382 42.059 -0.140 0.000 0.898 287 L HN 0.423 nan 8.230 nan 0.000 0.433 288 T N -0.516 114.112 114.554 0.123 0.000 2.777 288 T HA -0.243 4.107 4.350 0.000 0.000 0.266 288 T C 1.695 176.383 174.700 -0.020 0.000 1.040 288 T CA 1.685 63.840 62.100 0.092 0.000 1.141 288 T CB -0.228 68.770 68.868 0.218 0.000 0.868 288 T HN 0.544 nan 8.240 nan 0.000 0.444 289 Q N 0.916 120.717 119.800 0.002 0.000 2.297 289 Q HA 0.057 4.397 4.340 0.000 0.000 0.204 289 Q C 2.443 178.426 176.000 -0.029 0.000 0.962 289 Q CA 1.379 57.173 55.803 -0.015 0.000 0.879 289 Q CB -0.560 28.178 28.738 0.000 0.000 0.947 289 Q HN 0.500 nan 8.270 nan 0.000 0.462 290 G N 1.761 110.546 108.800 -0.026 0.000 2.403 290 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 290 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 290 G C 1.586 176.462 174.900 -0.041 0.000 1.154 290 G CA 0.482 45.568 45.100 -0.024 0.000 0.784 290 G HN 0.350 nan 8.290 nan 0.000 0.538 291 R N 0.637 121.092 120.500 -0.074 0.000 2.148 291 R HA -0.000 4.340 4.340 0.000 0.000 0.227 291 R C 2.163 178.358 176.300 -0.174 0.000 1.103 291 R CA 1.360 57.371 56.100 -0.148 0.000 0.983 291 R CB -0.209 29.872 30.300 -0.365 0.000 0.874 291 R HN 0.436 nan 8.270 nan 0.000 0.451 292 E N 0.455 120.571 120.200 -0.140 0.000 2.046 292 E HA -0.152 4.198 4.350 0.000 0.000 0.190 292 E C 2.029 178.581 176.600 -0.081 0.000 0.982 292 E CA 1.037 57.368 56.400 -0.114 0.000 0.800 292 E CB -0.104 29.547 29.700 -0.081 0.000 0.756 292 E HN 0.338 nan 8.360 nan 0.000 0.449 293 I N 1.099 121.634 120.570 -0.059 0.000 2.335 293 I HA -0.311 3.859 4.170 0.000 0.000 0.251 293 I C 2.028 178.120 176.117 -0.042 0.000 1.129 293 I CA 1.346 62.621 61.300 -0.041 0.000 1.402 293 I CB 0.126 38.110 38.000 -0.027 0.000 1.069 293 I HN 0.131 nan 8.210 nan 0.000 0.424 294 Q N 0.007 119.776 119.800 -0.052 0.000 2.402 294 Q HA 0.184 4.524 4.340 0.000 0.000 0.206 294 Q C 1.007 176.960 176.000 -0.079 0.000 0.919 294 Q CA 0.582 56.356 55.803 -0.048 0.000 0.923 294 Q CB 0.449 29.166 28.738 -0.034 0.000 1.048 294 Q HN 0.534 nan 8.270 nan 0.000 0.515 295 A N 1.364 124.117 122.820 -0.112 0.000 2.791 295 A HA -0.231 4.089 4.320 0.000 0.000 0.292 295 A C 0.237 177.671 177.584 -0.250 0.000 1.487 295 A CA 0.737 52.678 52.037 -0.161 0.000 0.760 295 A CB -1.910 17.015 19.000 -0.125 0.000 1.031 295 A HN 0.366 nan 8.150 nan 0.000 0.503 296 Q N 0.706 120.362 119.800 -0.241 0.000 2.489 296 Q HA 0.309 4.649 4.340 0.000 0.000 0.231 296 Q C 0.133 175.858 176.000 -0.458 0.000 1.273 296 Q CA 0.398 56.009 55.803 -0.320 0.000 0.898 296 Q CB -0.193 28.462 28.738 -0.139 0.000 1.545 296 Q HN 0.493 nan 8.270 nan 0.000 0.538 297 N N 3.428 121.703 118.700 -0.708 0.000 2.538 297 N HA 0.138 4.878 4.740 0.000 0.000 0.291 297 N C -0.899 174.247 175.510 -0.606 0.000 1.323 297 N CA 0.093 52.802 53.050 -0.568 0.000 0.934 297 N CB 0.363 38.619 38.487 -0.385 0.000 1.255 297 N HN 0.436 nan 8.380 nan 0.000 0.509 298 F N -1.157 118.715 119.950 -0.131 0.000 2.727 298 F HA 0.315 4.842 4.527 0.000 0.000 0.302 298 F C 0.678 176.331 175.800 -0.247 0.000 1.107 298 F CA -0.722 57.228 58.000 -0.083 0.000 1.277 298 F CB -0.162 38.880 39.000 0.069 0.000 1.079 298 F HN -0.049 nan 8.300 nan 0.000 0.594 299 F N 3.065 122.555 119.950 -0.768 0.000 2.556 299 F HA 0.226 4.753 4.527 -0.000 0.000 0.344 299 F C 1.579 177.301 175.800 -0.130 0.000 1.255 299 F CA -1.206 56.303 58.000 -0.819 0.000 1.091 299 F CB -0.036 38.427 39.000 -0.895 0.000 1.325 299 F HN 0.027 nan 8.300 nan 0.000 0.627 300 S N 1.898 117.681 115.700 0.138 0.000 2.441 300 S HA 0.180 4.650 4.470 0.000 0.000 0.224 300 S C 0.682 175.314 174.600 0.054 0.000 1.043 300 S CA 0.488 58.741 58.200 0.088 0.000 0.948 300 S CB -0.299 62.947 63.200 0.076 0.000 0.810 300 S HN 0.579 nan 8.310 nan 0.000 0.504 301 S N 0.125 115.871 115.700 0.077 0.000 2.688 301 S HA 0.807 5.277 4.470 0.000 0.000 0.275 301 S C -1.137 173.613 174.600 0.250 0.000 1.175 301 S CA -0.996 57.130 58.200 -0.123 0.000 0.818 301 S CB 1.175 64.252 63.200 -0.205 0.000 1.157 301 S HN 0.915 nan 8.310 nan 0.000 0.482 302 F N -1.517 118.458 119.950 0.041 0.000 2.645 302 F HA 0.878 5.405 4.527 -0.000 0.000 0.310 302 F C -1.219 174.620 175.800 0.066 0.000 1.102 302 F CA -0.757 57.373 58.000 0.216 0.000 0.952 302 F CB 1.447 40.709 39.000 0.437 0.000 1.326 302 F HN 0.614 nan 8.300 nan 0.000 0.456 303 T N 3.067 117.751 114.554 0.217 0.000 2.881 303 T HA 0.521 4.871 4.350 0.000 0.000 0.290 303 T C -0.742 173.982 174.700 0.041 0.000 1.000 303 T CA -0.595 61.509 62.100 0.007 0.000 0.978 303 T CB 1.619 70.445 68.868 -0.069 0.000 0.997 303 T HN 0.658 nan 8.240 nan 0.000 0.443 304 L N 3.837 124.943 121.223 -0.194 0.000 2.319 304 L HA 0.519 4.859 4.340 0.000 0.000 0.280 304 L C -0.017 176.488 176.870 -0.609 0.000 1.099 304 L CA -0.194 54.309 54.840 -0.562 0.000 0.828 304 L CB 0.548 41.838 42.059 -1.282 0.000 1.150 304 L HN 0.483 nan 8.230 nan 0.000 0.442 305 M N 4.873 124.349 119.600 -0.206 0.000 2.393 305 M HA 0.430 4.910 4.480 0.000 0.000 0.316 305 M C -0.705 175.672 176.300 0.128 0.000 1.087 305 M CA -0.713 54.602 55.300 0.025 0.000 0.937 305 M CB 2.639 35.229 32.600 -0.016 0.000 1.668 305 M HN 0.466 nan 8.290 nan 0.000 0.438 306 K N 2.705 123.184 120.400 0.132 0.000 2.259 306 K HA 0.794 5.114 4.320 0.000 0.000 0.249 306 K C -1.377 175.180 176.600 -0.071 0.000 0.942 306 K CA -0.870 55.372 56.287 -0.076 0.000 0.816 306 K CB 1.772 34.095 32.500 -0.295 0.000 1.155 306 K HN 0.623 nan 8.250 nan 0.000 0.428 307 L N 2.167 123.339 121.223 -0.084 0.000 2.436 307 L HA 0.287 4.627 4.340 0.000 0.000 0.265 307 L C 0.741 177.550 176.870 -0.102 0.000 1.168 307 L CA -0.576 54.223 54.840 -0.068 0.000 0.815 307 L CB 0.591 42.626 42.059 -0.039 0.000 1.109 307 L HN 0.736 nan 8.230 nan 0.000 0.462 308 R N -0.640 119.770 120.500 -0.150 0.000 2.476 308 R HA 0.277 4.617 4.340 0.000 0.000 0.276 308 R C -0.594 175.451 176.300 -0.425 0.000 0.941 308 R CA -0.139 55.795 56.100 -0.276 0.000 1.088 308 R CB 0.241 30.331 30.300 -0.349 0.000 1.216 308 R HN 0.420 nan 8.270 nan 0.000 0.533 309 H N -0.942 118.116 119.070 -0.019 0.000 2.806 309 H HA 0.252 4.808 4.556 -0.000 0.000 0.367 309 H C -0.652 174.669 175.328 -0.012 0.000 1.136 309 H CA -1.391 54.648 56.048 -0.015 0.000 1.178 309 H CB 2.038 31.793 29.762 -0.013 0.000 1.718 309 H HN -0.063 nan 8.280 nan 0.000 0.540 310 S N 0.673 116.449 115.700 0.126 0.000 2.558 310 S HA -0.047 4.423 4.470 0.000 0.000 0.287 310 S C 1.111 175.739 174.600 0.047 0.000 1.321 310 S CA 0.291 58.527 58.200 0.060 0.000 1.048 310 S CB 0.300 63.524 63.200 0.041 0.000 0.844 310 S HN 0.693 nan 8.310 nan 0.000 0.512 311 S N 3.627 119.345 115.700 0.030 0.000 2.660 311 S HA 0.129 4.599 4.470 0.000 0.000 0.223 311 S C 1.604 176.212 174.600 0.014 0.000 0.963 311 S CA 0.240 58.453 58.200 0.022 0.000 0.932 311 S CB -0.328 62.882 63.200 0.016 0.000 0.775 311 S HN 0.861 nan 8.310 nan 0.000 0.531 312 A N 1.434 124.261 122.820 0.012 0.000 2.067 312 A HA 0.104 4.424 4.320 0.000 0.000 0.219 312 A C 1.989 179.572 177.584 -0.002 0.000 1.158 312 A CA 0.910 52.949 52.037 0.002 0.000 0.661 312 A CB -0.549 18.451 19.000 -0.001 0.000 0.801 312 A HN 0.507 nan 8.150 nan 0.000 0.452 313 L N -0.016 121.211 121.223 0.006 0.000 2.027 313 L HA 0.018 4.358 4.340 0.000 0.000 0.206 313 L C 2.405 179.279 176.870 0.006 0.000 1.074 313 L CA 2.287 57.130 54.840 0.004 0.000 0.745 313 L CB -1.186 40.883 42.059 0.016 0.000 0.898 313 L HN 0.292 nan 8.230 nan 0.000 0.433 314 G N -1.386 107.421 108.800 0.012 0.000 2.448 314 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 314 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 314 G C 1.481 176.381 174.900 -0.000 0.000 1.127 314 G CA 0.566 45.672 45.100 0.009 0.000 0.766 314 G HN 0.594 nan 8.290 nan 0.000 0.552 315 G N 0.947 109.744 108.800 -0.004 0.000 2.403 315 G HA2 0.116 4.076 3.960 0.000 0.000 0.216 315 G HA3 0.116 4.076 3.960 0.000 0.000 0.216 315 G C 1.986 176.873 174.900 -0.021 0.000 1.154 315 G CA 1.387 46.479 45.100 -0.014 0.000 0.784 315 G HN 0.566 nan 8.290 nan 0.000 0.538 316 A N 0.784 123.593 122.820 -0.019 0.000 1.845 316 A HA -0.038 4.282 4.320 0.000 0.000 0.215 316 A C 2.609 180.183 177.584 -0.017 0.000 1.195 316 A CA 2.302 54.325 52.037 -0.023 0.000 0.616 316 A CB -1.116 17.871 19.000 -0.022 0.000 0.832 316 A HN 0.371 nan 8.150 nan 0.000 0.443 317 S N -0.601 115.094 115.700 -0.008 0.000 2.392 317 S HA -0.172 4.298 4.470 0.000 0.000 0.232 317 S C 1.894 176.496 174.600 0.003 0.000 1.041 317 S CA 1.675 59.876 58.200 -0.000 0.000 1.026 317 S CB -0.550 62.654 63.200 0.006 0.000 0.845 317 S HN 0.460 nan 8.310 nan 0.000 0.465 318 L N 0.355 121.576 121.223 -0.003 0.000 2.056 318 L HA -0.012 4.328 4.340 0.000 0.000 0.207 318 L C 2.790 179.658 176.870 -0.004 0.000 1.078 318 L CA 1.201 56.040 54.840 -0.001 0.000 0.749 318 L CB -0.983 41.067 42.059 -0.014 0.000 0.901 318 L HN 0.460 nan 8.230 nan 0.000 0.433 319 G N -0.415 108.369 108.800 -0.027 0.000 2.418 319 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 319 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 319 G C 1.410 176.312 174.900 0.004 0.000 1.158 319 G CA 0.594 45.669 45.100 -0.042 0.000 0.771 319 G HN 0.454 nan 8.290 nan 0.000 0.545 320 A N -0.336 122.486 122.820 0.003 0.000 2.236 320 A HA 0.312 4.632 4.320 0.000 0.000 0.214 320 A C 2.045 179.649 177.584 0.033 0.000 1.287 320 A CA 0.294 52.339 52.037 0.013 0.000 0.909 320 A CB -0.159 18.842 19.000 0.001 0.000 0.839 320 A HN 0.175 nan 8.150 nan 0.000 0.486 321 R N -1.150 119.388 120.500 0.064 0.000 2.394 321 R HA 0.190 4.530 4.340 0.000 0.000 0.220 321 R C 0.231 176.600 176.300 0.114 0.000 0.887 321 R CA 0.116 56.260 56.100 0.074 0.000 1.034 321 R CB -0.130 30.213 30.300 0.071 0.000 1.179 321 R HN 0.696 nan 8.270 nan 0.000 0.561 330 D N -0.382 120.080 120.400 0.104 0.000 2.585 330 D HA 0.727 5.367 4.640 0.000 0.000 0.254 330 D C -0.587 175.850 176.300 0.229 0.000 1.067 330 D CA 0.225 54.306 54.000 0.135 0.000 1.090 330 D CB 1.628 42.455 40.800 0.044 0.000 1.408 330 D HN 0.697 nan 8.370 nan 0.000 0.554 331 Y N -2.395 117.913 120.300 0.014 0.000 2.580 331 Y HA 0.328 4.878 4.550 0.000 0.000 0.290 331 Y C 1.414 177.318 175.900 0.007 0.000 0.981 331 Y CA -0.161 57.944 58.100 0.009 0.000 1.120 331 Y CB -0.173 38.288 38.460 0.003 0.000 1.415 331 Y HN 0.118 nan 8.280 nan 0.000 0.588 332 S N 1.862 117.207 115.700 -0.592 0.000 2.380 332 S HA 0.000 4.470 4.470 0.000 0.000 0.213 332 S C 1.749 176.241 174.600 -0.180 0.000 1.037 332 S CA 1.730 59.662 58.200 -0.447 0.000 1.034 332 S CB -0.696 62.249 63.200 -0.425 0.000 1.022 332 S HN 0.602 nan 8.310 nan 0.000 0.418 333 A N 1.013 123.761 122.820 -0.121 0.000 2.577 333 A HA 0.335 4.655 4.320 0.000 0.000 0.280 333 A C 0.913 178.466 177.584 -0.052 0.000 1.331 333 A CA -0.370 51.624 52.037 -0.073 0.000 0.935 333 A CB -0.411 18.558 19.000 -0.052 0.000 1.082 333 A HN 0.473 nan 8.150 nan 0.000 0.525 334 N N 0.169 118.857 118.700 -0.020 0.000 2.280 334 N HA 0.323 5.063 4.740 0.000 0.000 0.192 334 N C 0.101 175.597 175.510 -0.022 0.000 1.109 334 N CA 0.701 53.758 53.050 0.012 0.000 0.855 334 N CB 0.657 39.187 38.487 0.071 0.000 0.974 334 N HN 0.516 nan 8.380 nan 0.000 0.482 335 A N 0.842 123.642 122.820 -0.034 0.000 2.599 335 A HA 0.627 4.947 4.320 0.000 0.000 0.294 335 A C -1.218 176.351 177.584 -0.026 0.000 1.055 335 A CA -0.712 51.307 52.037 -0.029 0.000 0.683 335 A CB 0.889 19.887 19.000 -0.005 0.000 1.278 335 A HN 0.137 nan 8.150 nan 0.000 0.412 336 I N -1.871 118.692 120.570 -0.012 0.000 3.343 336 I HA 0.965 5.135 4.170 0.000 0.000 0.315 336 I C 0.127 176.269 176.117 0.040 0.000 1.153 336 I CA -1.204 60.098 61.300 0.003 0.000 0.952 336 I CB 1.760 39.758 38.000 -0.003 0.000 1.287 336 I HN 0.993 nan 8.210 nan 0.000 0.472 337 A N 0.573 123.409 122.820 0.027 0.000 2.282 337 A HA 0.795 5.115 4.320 0.000 0.000 0.319 337 A C -0.363 177.286 177.584 0.108 0.000 1.121 337 A CA -0.252 51.785 52.037 -0.001 0.000 0.836 337 A CB 0.441 19.398 19.000 -0.071 0.000 1.146 337 A HN 1.056 nan 8.150 nan 0.000 0.494 338 F N -2.545 117.354 119.950 -0.085 0.000 2.975 338 F HA 0.547 5.074 4.527 0.000 0.000 0.366 338 F C -0.538 175.285 175.800 0.038 0.000 1.071 338 F CA -0.615 57.352 58.000 -0.056 0.000 1.102 338 F CB 0.237 39.167 39.000 -0.116 0.000 1.176 338 F HN 0.517 nan 8.300 nan 0.000 0.545 339 Y N 0.745 120.678 120.300 -0.612 0.000 2.565 339 Y HA 0.625 5.175 4.550 0.000 0.000 0.330 339 Y C -1.419 174.272 175.900 -0.348 0.000 1.150 339 Y CA -1.134 56.730 58.100 -0.392 0.000 1.055 339 Y CB 1.852 40.038 38.460 -0.457 0.000 1.337 339 Y HN 0.009 nan 8.280 nan 0.000 0.457 340 S N 3.541 118.723 115.700 -0.863 0.000 2.556 340 S HA 0.715 5.185 4.470 0.000 0.000 0.271 340 S C -2.495 171.532 174.600 -0.956 0.000 1.135 340 S CA -0.463 57.297 58.200 -0.732 0.000 0.858 340 S CB 1.332 64.266 63.200 -0.443 0.000 1.114 340 S HN 0.629 nan 8.310 nan 0.000 0.468 341 Y N 1.515 121.168 120.300 -1.078 0.000 2.519 341 Y HA 0.577 5.127 4.550 0.000 0.000 0.336 341 Y C -0.796 174.588 175.900 -0.859 0.000 1.089 341 Y CA -0.484 57.079 58.100 -0.894 0.000 1.025 341 Y CB 1.860 39.896 38.460 -0.706 0.000 1.318 341 Y HN 0.651 nan 8.280 nan 0.000 0.452 342 T N 3.920 117.645 114.554 -1.382 0.000 2.841 342 T HA 0.547 4.897 4.350 0.000 0.000 0.285 342 T C -0.883 173.007 174.700 -1.350 0.000 0.991 342 T CA -0.494 60.927 62.100 -1.132 0.000 0.966 342 T CB 0.040 68.582 68.868 -0.543 0.000 0.962 342 T HN 0.405 nan 8.240 nan 0.000 0.438 343 F N 2.925 122.416 119.950 -0.766 0.000 2.612 343 F HA 0.403 4.930 4.527 -0.000 0.000 0.389 343 F C 1.405 177.043 175.800 -0.271 0.000 1.055 343 F CA 0.410 58.157 58.000 -0.421 0.000 1.232 343 F CB 0.414 39.276 39.000 -0.229 0.000 1.044 343 F HN 0.666 nan 8.300 nan 0.000 0.560 344 S N 0.000 115.727 115.700 0.045 0.000 2.498 344 S HA 0.000 4.470 4.470 0.000 0.000 0.327 344 S CA 0.000 58.213 58.200 0.021 0.000 1.107 344 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 344 S HN 0.000 nan 8.310 nan 0.000 0.517