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 1x0l_1_A DATA FIRST_RESID 2 DATA SEQUENCE AYRICLIEGD GIGHEVIPAA RRVLEATGLP LEFVEAEAGW ETFERRGTSV DATA SEQUENCE PEETVEKILS CHATLFGAAT SPTRKVPGFF GAIRYLRRRL DLYANVRPAK DATA SEQUENCE SRPVPGSRPG VDLVIVRENT EGLYVEQERR YLDVAIADAV ISKKASERIG DATA SEQUENCE RAALRIAEGR PRKTLHIAHK ANVLPLTQGL FLDTVKEVAK DFPLVNVQDI DATA SEQUENCE IVDNCAMQLV MRPERFDVIV TTNLLGDILS DLAAGLVGGL GLAPSGNIGD DATA SEQUENCE TTAVFEPVHG SAPDIAGKGI ANPTAAILSA AMMLDYLGEK EAAKRVEKAV DATA SEQUENCE DLVLERGPRT PDLGGDATTE AFTEAVVEAL KSL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.419 177.584 -0.274 0.000 1.274 2 A CA 0.000 51.899 52.037 -0.229 0.000 0.836 2 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 3 Y N 0.845 121.046 120.300 -0.166 0.000 2.316 3 Y HA 0.518 5.099 4.550 0.052 0.000 0.331 3 Y C 1.137 177.025 175.900 -0.020 0.000 1.083 3 Y CA 0.250 58.209 58.100 -0.235 0.000 1.206 3 Y CB 1.044 39.348 38.460 -0.261 0.000 1.195 3 Y HN 0.556 nan 8.280 nan 0.000 0.497 4 R N 3.980 124.762 120.500 0.470 0.000 2.221 4 R HA 0.409 4.780 4.340 0.052 0.000 0.327 4 R C -1.152 175.269 176.300 0.203 0.000 1.033 4 R CA -0.446 55.795 56.100 0.236 0.000 0.887 4 R CB 0.613 31.020 30.300 0.178 0.000 1.057 4 R HN 0.505 nan 8.270 nan 0.000 0.455 5 I N 3.200 123.803 120.570 0.055 0.000 2.382 5 I HA 0.126 4.327 4.170 0.052 0.000 0.286 5 I C 0.169 176.406 176.117 0.200 0.000 1.002 5 I CA -0.994 60.374 61.300 0.114 0.000 1.135 5 I CB 1.366 39.384 38.000 0.029 0.000 1.288 5 I HN 0.676 nan 8.210 nan 0.000 0.448 6 C N 8.198 127.620 119.300 0.202 0.000 2.394 6 C HA 0.513 5.004 4.460 0.052 0.000 0.362 6 C C 0.172 175.300 174.990 0.230 0.000 1.268 6 C CA -0.409 58.729 59.018 0.199 0.000 1.828 6 C CB -0.785 27.050 27.740 0.159 0.000 2.442 6 C HN 0.628 nan 8.230 nan 0.000 0.549 7 L N 7.684 129.044 121.223 0.228 0.000 2.287 7 L HA 0.568 4.939 4.340 0.052 0.000 0.287 7 L C -0.276 176.687 176.870 0.154 0.000 1.022 7 L CA -0.266 54.687 54.840 0.189 0.000 0.814 7 L CB 1.157 43.307 42.059 0.152 0.000 1.217 7 L HN 0.576 nan 8.230 nan 0.000 0.420 8 I N 2.891 123.555 120.570 0.156 0.000 2.448 8 I HA 0.175 4.376 4.170 0.052 0.000 0.281 8 I C 0.808 176.909 176.117 -0.026 0.000 1.027 8 I CA -0.303 61.092 61.300 0.158 0.000 1.111 8 I CB 1.859 40.080 38.000 0.368 0.000 1.236 8 I HN 0.683 nan 8.210 nan 0.000 0.452 9 E N 4.152 124.317 120.200 -0.058 0.000 2.110 9 E HA -0.006 4.375 4.350 0.052 0.000 0.193 9 E C 1.472 177.798 176.600 -0.457 0.000 0.988 9 E CA 0.893 57.167 56.400 -0.209 0.000 0.804 9 E CB 0.092 29.751 29.700 -0.067 0.000 0.745 9 E HN 0.942 nan 8.360 nan 0.000 0.458 10 G N 1.358 109.965 108.800 -0.321 0.000 2.509 10 G HA2 -0.232 3.760 3.960 0.052 0.000 0.259 10 G HA3 -0.232 3.760 3.960 0.052 0.000 0.259 10 G C -0.649 174.067 174.900 -0.306 0.000 1.169 10 G CA 0.058 44.979 45.100 -0.297 0.000 0.953 10 G HN 0.207 nan 8.290 nan 0.000 0.563 11 D N 1.048 121.317 120.400 -0.218 0.000 2.392 11 D HA 0.544 5.215 4.640 0.052 0.000 0.246 11 D C 1.351 177.551 176.300 -0.167 0.000 1.013 11 D CA 0.858 54.795 54.000 -0.104 0.000 0.993 11 D CB 0.811 41.686 40.800 0.125 0.000 1.219 11 D HN 1.616 nan 8.370 nan 0.000 0.538 12 G N 1.097 109.914 108.800 0.028 0.000 2.702 12 G HA2 -0.371 3.620 3.960 0.052 0.000 0.342 12 G HA3 -0.371 3.620 3.960 0.052 0.000 0.342 12 G C 1.255 176.162 174.900 0.011 0.000 1.258 12 G CA 1.115 46.251 45.100 0.059 0.000 0.990 12 G HN 0.721 nan 8.290 nan 0.000 0.548 13 I N 0.112 120.664 120.570 -0.030 0.000 3.083 13 I HA 0.226 4.427 4.170 0.052 0.000 0.273 13 I C 2.416 178.491 176.117 -0.071 0.000 1.297 13 I CA 1.715 62.991 61.300 -0.040 0.000 1.452 13 I CB -0.874 37.079 38.000 -0.079 0.000 1.078 13 I HN 0.518 nan 8.210 nan 0.000 0.484 14 G N 1.109 109.807 108.800 -0.171 0.000 2.450 14 G HA2 -0.221 3.770 3.960 0.052 0.000 0.220 14 G HA3 -0.221 3.770 3.960 0.052 0.000 0.220 14 G C 1.397 176.161 174.900 -0.226 0.000 1.130 14 G CA 0.654 45.600 45.100 -0.256 0.000 0.760 14 G HN 0.528 nan 8.290 nan 0.000 0.557 15 H N 0.157 119.201 119.070 -0.044 0.000 2.545 15 H HA 0.078 4.665 4.556 0.052 0.000 0.282 15 H C 2.010 177.321 175.328 -0.029 0.000 1.020 15 H CA 1.192 57.220 56.048 -0.033 0.000 1.243 15 H CB 0.400 30.150 29.762 -0.021 0.000 1.377 15 H HN 0.554 nan 8.280 nan 0.000 0.581 16 E N -0.046 120.189 120.200 0.058 0.000 2.256 16 E HA -0.030 4.351 4.350 0.052 0.000 0.198 16 E C 2.251 178.858 176.600 0.012 0.000 0.908 16 E CA 0.599 57.017 56.400 0.031 0.000 0.915 16 E CB 0.456 30.168 29.700 0.019 0.000 0.890 16 E HN 0.237 nan 8.360 nan 0.000 0.484 17 V N -0.379 119.536 119.914 0.002 0.000 2.719 17 V HA -0.071 4.080 4.120 0.052 0.000 0.252 17 V C 1.960 178.056 176.094 0.004 0.000 1.065 17 V CA 0.744 63.054 62.300 0.017 0.000 1.086 17 V CB -0.271 31.583 31.823 0.052 0.000 0.700 17 V HN 0.117 nan 8.190 nan 0.000 0.467 18 I N 0.893 121.448 120.570 -0.025 0.000 2.233 18 I HA 0.016 4.217 4.170 0.052 0.000 0.243 18 I C 0.207 176.297 176.117 -0.045 0.000 1.093 18 I CA 1.113 62.392 61.300 -0.035 0.000 1.380 18 I CB -2.348 35.617 38.000 -0.058 0.000 1.067 18 I HN 0.332 nan 8.210 nan 0.000 0.413 19 P HA -0.082 nan 4.420 nan 0.000 0.218 19 P C 1.659 178.927 177.300 -0.053 0.000 1.149 19 P CA 1.650 64.714 63.100 -0.060 0.000 0.817 19 P CB 0.072 31.755 31.700 -0.028 0.000 0.785 20 A N 0.090 122.902 122.820 -0.014 0.000 1.873 20 A HA -0.086 4.265 4.320 0.052 0.000 0.215 20 A C 2.305 179.894 177.584 0.008 0.000 1.186 20 A CA 1.978 54.023 52.037 0.013 0.000 0.616 20 A CB -1.582 17.450 19.000 0.053 0.000 0.823 20 A HN 0.183 nan 8.150 nan 0.000 0.442 21 A N -0.279 122.544 122.820 0.005 0.000 1.933 21 A HA -0.159 4.192 4.320 0.052 0.000 0.218 21 A C 2.234 179.805 177.584 -0.023 0.000 1.175 21 A CA 1.720 53.764 52.037 0.012 0.000 0.628 21 A CB -0.500 18.513 19.000 0.023 0.000 0.814 21 A HN 0.576 nan 8.150 nan 0.000 0.444 22 R N -0.396 120.040 120.500 -0.107 0.000 2.081 22 R HA -0.140 4.231 4.340 0.052 0.000 0.235 22 R C 2.331 178.531 176.300 -0.166 0.000 1.131 22 R CA 1.443 57.377 56.100 -0.278 0.000 0.960 22 R CB -0.263 29.735 30.300 -0.503 0.000 0.856 22 R HN 0.462 nan 8.270 nan 0.000 0.436 23 R N 0.086 120.527 120.500 -0.099 0.000 2.091 23 R HA -0.108 4.263 4.340 0.052 0.000 0.238 23 R C 2.307 178.606 176.300 -0.002 0.000 1.136 23 R CA 1.641 57.715 56.100 -0.042 0.000 0.959 23 R CB -0.672 29.613 30.300 -0.025 0.000 0.856 23 R HN 0.181 nan 8.270 nan 0.000 0.437 24 V N 1.887 121.804 119.914 0.006 0.000 2.343 24 V HA -0.214 3.937 4.120 0.052 0.000 0.247 24 V C 2.519 178.638 176.094 0.041 0.000 1.051 24 V CA 1.541 63.852 62.300 0.019 0.000 1.036 24 V CB -0.497 31.339 31.823 0.022 0.000 0.654 24 V HN 0.230 nan 8.190 nan 0.000 0.451 25 L N -0.290 120.976 121.223 0.070 0.000 2.046 25 L HA -0.211 4.161 4.340 0.052 0.000 0.208 25 L C 2.600 179.564 176.870 0.157 0.000 1.077 25 L CA 1.780 56.700 54.840 0.133 0.000 0.747 25 L CB -0.620 41.598 42.059 0.266 0.000 0.896 25 L HN 0.379 nan 8.230 nan 0.000 0.432 26 E N 0.032 120.331 120.200 0.164 0.000 2.153 26 E HA -0.205 4.176 4.350 0.052 0.000 0.194 26 E C 2.171 178.823 176.600 0.087 0.000 0.988 26 E CA 1.002 57.496 56.400 0.156 0.000 0.811 26 E CB -0.171 29.602 29.700 0.122 0.000 0.746 26 E HN 0.502 nan 8.360 nan 0.000 0.466 27 A N 1.200 124.054 122.820 0.056 0.000 2.121 27 A HA -0.139 4.212 4.320 0.052 0.000 0.218 27 A C 2.326 179.928 177.584 0.031 0.000 1.154 27 A CA 1.633 53.690 52.037 0.033 0.000 0.679 27 A CB -0.772 18.237 19.000 0.015 0.000 0.795 27 A HN 0.379 nan 8.150 nan 0.000 0.458 28 T N -4.381 110.197 114.554 0.040 0.000 3.023 28 T HA 0.309 4.690 4.350 0.052 0.000 0.266 28 T C 1.621 176.342 174.700 0.034 0.000 1.093 28 T CA 1.247 63.365 62.100 0.030 0.000 1.129 28 T CB -0.296 68.588 68.868 0.027 0.000 0.899 28 T HN 1.620 nan 8.240 nan 0.000 0.491 29 G N 1.161 109.990 108.800 0.048 0.000 2.179 29 G HA2 -0.221 3.770 3.960 0.052 0.000 0.260 29 G HA3 -0.221 3.770 3.960 0.052 0.000 0.260 29 G C 0.018 174.947 174.900 0.048 0.000 0.977 29 G CA 0.203 45.330 45.100 0.045 0.000 0.641 29 G HN 0.648 nan 8.290 nan 0.000 0.533 30 L N 1.900 123.157 121.223 0.056 0.000 2.467 30 L HA 0.304 4.675 4.340 0.052 0.000 0.270 30 L C -1.033 175.877 176.870 0.066 0.000 1.205 30 L CA -1.346 53.535 54.840 0.068 0.000 0.828 30 L CB 0.324 42.428 42.059 0.075 0.000 1.101 30 L HN 0.016 nan 8.230 nan 0.000 0.479 31 P HA 0.186 nan 4.420 nan 0.000 0.263 31 P C -1.147 176.163 177.300 0.017 0.000 1.601 31 P CA 0.168 63.277 63.100 0.016 0.000 1.161 31 P CB 0.002 31.681 31.700 -0.035 0.000 1.730 32 L N 2.161 123.358 121.223 -0.044 0.000 2.341 32 L HA 0.490 4.861 4.340 0.052 0.000 0.278 32 L C 0.539 177.207 176.870 -0.337 0.000 1.005 32 L CA -0.694 54.012 54.840 -0.223 0.000 0.818 32 L CB 2.621 44.435 42.059 -0.409 0.000 1.259 32 L HN 0.243 nan 8.230 nan 0.000 0.418 33 E N 2.971 122.973 120.200 -0.331 0.000 2.155 33 E HA 0.422 4.803 4.350 0.052 0.000 0.264 33 E C -1.533 174.903 176.600 -0.274 0.000 0.886 33 E CA -0.619 55.665 56.400 -0.194 0.000 0.752 33 E CB 1.015 30.689 29.700 -0.044 0.000 1.133 33 E HN 0.335 nan 8.360 nan 0.000 0.414 34 F N 3.057 123.056 119.950 0.083 0.000 2.394 34 F HA 0.343 4.901 4.527 0.051 0.000 0.340 34 F C -0.051 175.794 175.800 0.076 0.000 1.105 34 F CA -0.747 57.303 58.000 0.083 0.000 1.124 34 F CB 1.519 40.562 39.000 0.070 0.000 1.145 34 F HN 0.148 nan 8.300 nan 0.000 0.505 35 V N 3.591 123.659 119.914 0.256 0.000 2.376 35 V HA 0.250 4.401 4.120 0.052 0.000 0.287 35 V C -0.210 175.988 176.094 0.173 0.000 1.015 35 V CA -0.916 61.488 62.300 0.174 0.000 0.834 35 V CB 1.204 33.104 31.823 0.128 0.000 1.001 35 V HN 0.609 nan 8.190 nan 0.000 0.428 36 E N 3.249 123.536 120.200 0.144 0.000 2.331 36 E HA 0.731 5.112 4.350 0.052 0.000 0.272 36 E C -0.045 176.624 176.600 0.114 0.000 1.036 36 E CA -0.049 56.426 56.400 0.125 0.000 0.864 36 E CB 2.352 32.110 29.700 0.098 0.000 1.035 36 E HN 0.794 nan 8.360 nan 0.000 0.408 37 A N 2.722 125.616 122.820 0.123 0.000 2.566 37 A HA 0.545 4.896 4.320 0.052 0.000 0.292 37 A C -0.847 176.816 177.584 0.133 0.000 1.112 37 A CA -0.726 51.384 52.037 0.121 0.000 0.707 37 A CB 1.487 20.566 19.000 0.131 0.000 1.302 37 A HN 0.546 nan 8.150 nan 0.000 0.409 38 E N -0.414 119.863 120.200 0.128 0.000 2.195 38 E HA 0.690 5.071 4.350 0.052 0.000 0.271 38 E C -0.586 176.117 176.600 0.172 0.000 0.923 38 E CA -0.684 55.800 56.400 0.140 0.000 0.790 38 E CB 2.237 31.999 29.700 0.102 0.000 1.155 38 E HN 1.074 nan 8.360 nan 0.000 0.402 39 A N 1.458 124.411 122.820 0.221 0.000 2.594 39 A HA 0.810 5.161 4.320 0.052 0.000 0.296 39 A C -0.372 177.410 177.584 0.331 0.000 1.056 39 A CA 0.032 52.231 52.037 0.270 0.000 0.693 39 A CB 1.620 20.815 19.000 0.325 0.000 1.278 39 A HN 0.857 nan 8.150 nan 0.000 0.408 40 G N -0.121 108.878 108.800 0.331 0.000 2.343 40 G HA2 0.028 4.019 3.960 0.052 0.000 0.562 40 G HA3 0.028 4.019 3.960 0.052 0.000 0.562 40 G C 0.643 175.811 174.900 0.445 0.000 1.269 40 G CA 0.171 45.521 45.100 0.417 0.000 1.011 40 G HN 1.958 nan 8.290 nan 0.000 0.498 41 W N 0.537 121.965 121.300 0.213 0.000 2.355 41 W HA -0.051 4.640 4.660 0.051 0.000 0.309 41 W C 1.999 178.508 176.519 -0.018 0.000 1.206 41 W CA 2.319 59.597 57.345 -0.112 0.000 1.284 41 W CB -0.039 29.301 29.460 -0.200 0.000 1.145 41 W HN 0.820 nan 8.180 nan 0.000 0.502 42 E N -0.142 120.021 120.200 -0.062 0.000 2.118 42 E HA -0.202 4.179 4.350 0.052 0.000 0.195 42 E C 2.069 178.570 176.600 -0.165 0.000 0.992 42 E CA 2.228 58.525 56.400 -0.172 0.000 0.804 42 E CB -0.482 29.254 29.700 0.059 0.000 0.741 42 E HN 0.151 nan 8.360 nan 0.000 0.458 43 T N 0.848 115.387 114.554 -0.026 0.000 2.777 43 T HA -0.142 4.239 4.350 0.052 0.000 0.266 43 T C 1.464 176.113 174.700 -0.085 0.000 1.040 43 T CA 0.921 63.011 62.100 -0.015 0.000 1.141 43 T CB -0.326 68.591 68.868 0.080 0.000 0.868 43 T HN 0.181 nan 8.240 nan 0.000 0.444 44 F N 2.272 122.085 119.950 -0.227 0.000 2.102 44 F HA -0.083 4.476 4.527 0.053 0.000 0.298 44 F C 2.180 177.727 175.800 -0.422 0.000 1.105 44 F CA 1.364 59.192 58.000 -0.288 0.000 1.239 44 F CB -0.377 38.455 39.000 -0.280 0.000 0.991 44 F HN 0.161 nan 8.300 nan 0.000 0.474 45 E N -0.239 119.517 120.200 -0.739 0.000 2.209 45 E HA -0.217 4.164 4.350 0.052 0.000 0.196 45 E C 2.166 178.453 176.600 -0.522 0.000 0.993 45 E CA 1.151 57.093 56.400 -0.762 0.000 0.819 45 E CB -0.109 29.163 29.700 -0.714 0.000 0.745 45 E HN 0.497 nan 8.360 nan 0.000 0.477 46 R N -0.420 119.845 120.500 -0.392 0.000 2.225 46 R HA 0.180 4.551 4.340 0.052 0.000 0.194 46 R C 1.722 177.875 176.300 -0.244 0.000 0.957 46 R CA 0.253 56.193 56.100 -0.266 0.000 1.042 46 R CB 0.396 30.592 30.300 -0.174 0.000 1.004 46 R HN -0.029 nan 8.270 nan 0.000 0.509 47 R N -0.894 119.444 120.500 -0.270 0.000 2.446 47 R HA 0.178 4.549 4.340 0.052 0.000 0.254 47 R C 0.667 176.821 176.300 -0.244 0.000 0.918 47 R CA 0.560 56.540 56.100 -0.201 0.000 1.069 47 R CB 1.449 31.684 30.300 -0.109 0.000 1.194 47 R HN 0.302 nan 8.270 nan 0.000 0.534 48 G N 1.304 109.821 108.800 -0.471 0.000 2.179 48 G HA2 -0.279 3.712 3.960 0.052 0.000 0.260 48 G HA3 -0.279 3.712 3.960 0.052 0.000 0.260 48 G C 0.152 174.999 174.900 -0.089 0.000 0.977 48 G CA 0.796 45.620 45.100 -0.460 0.000 0.641 48 G HN 0.387 nan 8.290 nan 0.000 0.533 49 T N -1.226 113.340 114.554 0.019 0.000 2.956 49 T HA 0.603 4.984 4.350 0.052 0.000 0.312 49 T C 1.335 176.089 174.700 0.090 0.000 1.151 49 T CA 0.915 63.071 62.100 0.092 0.000 1.024 49 T CB 1.289 70.154 68.868 -0.005 0.000 1.140 49 T HN 1.031 nan 8.240 nan 0.000 0.473 50 S N 2.197 117.818 115.700 -0.132 0.000 2.489 50 S HA 0.169 4.670 4.470 0.052 0.000 0.228 50 S C 0.475 175.095 174.600 0.034 0.000 0.995 50 S CA 0.240 58.454 58.200 0.024 0.000 0.934 50 S CB 0.040 63.182 63.200 -0.097 0.000 0.771 50 S HN 0.555 nan 8.310 nan 0.000 0.522 51 V N 3.081 122.975 119.914 -0.033 0.000 2.454 51 V HA 0.418 4.569 4.120 0.052 0.000 0.267 51 V C -2.792 173.329 176.094 0.044 0.000 0.993 51 V CA -1.854 60.480 62.300 0.057 0.000 0.836 51 V CB 0.948 32.845 31.823 0.124 0.000 1.055 51 V HN 0.131 nan 8.190 nan 0.000 0.452 52 P HA 0.053 nan 4.420 nan 0.000 0.268 52 P C 0.949 178.298 177.300 0.081 0.000 1.208 52 P CA 0.149 63.282 63.100 0.055 0.000 0.777 52 P CB 1.036 32.766 31.700 0.049 0.000 0.875 53 E N 2.148 122.393 120.200 0.074 0.000 2.118 53 E HA -0.254 4.127 4.350 0.052 0.000 0.195 53 E C 1.636 178.285 176.600 0.082 0.000 0.992 53 E CA 1.665 58.118 56.400 0.089 0.000 0.804 53 E CB -0.447 29.296 29.700 0.071 0.000 0.741 53 E HN 0.569 nan 8.360 nan 0.000 0.458 54 E N -1.057 119.183 120.200 0.067 0.000 2.153 54 E HA -0.167 4.214 4.350 0.052 0.000 0.194 54 E C 1.555 178.201 176.600 0.076 0.000 0.988 54 E CA 1.603 58.041 56.400 0.063 0.000 0.811 54 E CB -0.064 29.668 29.700 0.053 0.000 0.746 54 E HN 0.267 nan 8.360 nan 0.000 0.466 55 T N 0.109 114.718 114.554 0.091 0.000 2.777 55 T HA -0.103 4.278 4.350 0.052 0.000 0.266 55 T C 1.866 176.632 174.700 0.109 0.000 1.040 55 T CA 1.181 63.346 62.100 0.107 0.000 1.141 55 T CB -0.085 68.859 68.868 0.126 0.000 0.868 55 T HN 0.034 nan 8.240 nan 0.000 0.444 56 V N 1.564 121.550 119.914 0.121 0.000 2.343 56 V HA -0.174 3.977 4.120 0.052 0.000 0.247 56 V C 2.444 178.582 176.094 0.075 0.000 1.051 56 V CA 1.666 64.032 62.300 0.111 0.000 1.036 56 V CB -0.597 31.311 31.823 0.142 0.000 0.654 56 V HN 0.550 nan 8.190 nan 0.000 0.451 57 E N -0.029 120.214 120.200 0.071 0.000 2.077 57 E HA -0.233 4.148 4.350 0.052 0.000 0.193 57 E C 2.314 178.944 176.600 0.050 0.000 0.989 57 E CA 1.247 57.679 56.400 0.053 0.000 0.800 57 E CB -0.156 29.573 29.700 0.049 0.000 0.746 57 E HN 0.569 nan 8.360 nan 0.000 0.452 58 K N 0.464 120.901 120.400 0.062 0.000 2.057 58 K HA -0.094 4.257 4.320 0.052 0.000 0.206 58 K C 2.176 178.816 176.600 0.067 0.000 1.050 58 K CA 0.908 57.234 56.287 0.066 0.000 0.935 58 K CB -0.089 32.460 32.500 0.081 0.000 0.715 58 K HN 0.118 nan 8.250 nan 0.000 0.439 59 I N 1.277 121.889 120.570 0.071 0.000 2.163 59 I HA -0.306 3.895 4.170 0.052 0.000 0.243 59 I C 2.160 178.303 176.117 0.043 0.000 1.085 59 I CA 1.321 62.660 61.300 0.065 0.000 1.347 59 I CB -0.260 37.773 38.000 0.055 0.000 1.044 59 I HN 0.131 nan 8.210 nan 0.000 0.408 60 L N 0.402 121.643 121.223 0.031 0.000 2.191 60 L HA -0.171 4.200 4.340 0.052 0.000 0.212 60 L C 2.539 179.409 176.870 -0.001 0.000 1.103 60 L CA 1.428 56.276 54.840 0.014 0.000 0.769 60 L CB -0.521 41.545 42.059 0.013 0.000 0.908 60 L HN 0.380 nan 8.230 nan 0.000 0.438 61 S N -2.397 113.307 115.700 0.006 0.000 2.603 61 S HA 0.039 4.540 4.470 0.052 0.000 0.220 61 S C 0.705 175.281 174.600 -0.041 0.000 0.967 61 S CA -0.593 57.598 58.200 -0.014 0.000 0.920 61 S CB -0.491 62.714 63.200 0.008 0.000 0.773 61 S HN 0.287 nan 8.310 nan 0.000 0.529 62 C N 1.041 120.332 119.300 -0.016 0.000 2.486 62 C HA 0.602 5.093 4.460 0.052 0.000 0.348 62 C C 1.429 176.407 174.990 -0.020 0.000 1.203 62 C CA -0.644 58.372 59.018 -0.003 0.000 1.911 62 C CB 1.067 28.865 27.740 0.096 0.000 2.340 62 C HN 0.557 nan 8.230 nan 0.000 0.511 63 H N 0.231 119.384 119.070 0.139 0.000 2.395 63 H HA 0.330 4.917 4.556 0.052 0.000 0.299 63 H C 0.772 176.257 175.328 0.261 0.000 1.070 63 H CA 1.632 57.794 56.048 0.189 0.000 1.356 63 H CB 0.128 30.023 29.762 0.222 0.000 1.401 63 H HN 0.768 nan 8.280 nan 0.000 0.524 64 A N -0.696 122.332 122.820 0.345 0.000 2.610 64 A HA 0.606 4.957 4.320 0.052 0.000 0.291 64 A C -0.892 176.838 177.584 0.244 0.000 1.086 64 A CA -0.701 51.529 52.037 0.322 0.000 0.677 64 A CB 1.262 20.529 19.000 0.446 0.000 1.278 64 A HN 0.064 nan 8.150 nan 0.000 0.414 65 T N 0.827 115.517 114.554 0.227 0.000 2.876 65 T HA 0.603 4.984 4.350 0.052 0.000 0.289 65 T C -1.346 173.515 174.700 0.269 0.000 1.014 65 T CA -0.264 61.961 62.100 0.210 0.000 0.986 65 T CB 1.310 70.260 68.868 0.137 0.000 1.021 65 T HN 0.820 nan 8.240 nan 0.000 0.458 66 L N 3.746 125.125 121.223 0.261 0.000 2.325 66 L HA 0.741 5.112 4.340 0.052 0.000 0.281 66 L C -1.521 175.501 176.870 0.254 0.000 1.004 66 L CA -0.751 54.244 54.840 0.258 0.000 0.823 66 L CB 0.788 42.971 42.059 0.206 0.000 1.236 66 L HN 0.635 nan 8.230 nan 0.000 0.415 67 F N 3.908 123.907 119.950 0.081 0.000 2.469 67 F HA 0.714 5.273 4.527 0.053 0.000 0.332 67 F C 0.876 176.695 175.800 0.031 0.000 1.103 67 F CA 0.083 58.114 58.000 0.051 0.000 0.979 67 F CB 2.036 41.058 39.000 0.035 0.000 1.137 67 F HN 0.562 nan 8.300 nan 0.000 0.463 68 G N 3.045 111.368 108.800 -0.794 0.000 2.670 68 G HA2 0.452 4.443 3.960 0.052 0.000 0.215 68 G HA3 0.452 4.443 3.960 0.052 0.000 0.215 68 G C -0.552 174.014 174.900 -0.557 0.000 1.359 68 G CA 0.524 45.290 45.100 -0.557 0.000 0.897 68 G HN 1.007 nan 8.290 nan 0.000 0.552 69 A N -1.848 120.571 122.820 -0.668 0.000 2.587 69 A HA 0.811 5.162 4.320 0.052 0.000 0.293 69 A C -1.029 176.520 177.584 -0.057 0.000 1.087 69 A CA 0.161 52.080 52.037 -0.198 0.000 0.692 69 A CB 1.345 20.331 19.000 -0.024 0.000 1.291 69 A HN 1.659 nan 8.150 nan 0.000 0.407 70 A N 0.546 123.509 122.820 0.238 0.000 2.356 70 A HA 0.743 5.094 4.320 0.052 0.000 0.310 70 A C -0.173 177.546 177.584 0.223 0.000 1.075 70 A CA -0.379 51.857 52.037 0.331 0.000 0.746 70 A CB 0.862 20.141 19.000 0.465 0.000 1.221 70 A HN 0.872 nan 8.150 nan 0.000 0.443 71 T N 2.130 116.818 114.554 0.223 0.000 2.832 71 T HA 0.404 4.785 4.350 0.052 0.000 0.296 71 T C 0.302 175.053 174.700 0.084 0.000 0.968 71 T CA 0.380 62.537 62.100 0.095 0.000 1.107 71 T CB 0.549 69.431 68.868 0.022 0.000 0.916 71 T HN 0.490 nan 8.240 nan 0.000 0.517 72 S N 5.244 120.940 115.700 -0.006 0.000 2.601 72 S HA 0.374 4.875 4.470 0.052 0.000 0.312 72 S C -1.899 172.609 174.600 -0.152 0.000 1.107 72 S CA -1.111 57.092 58.200 0.005 0.000 1.129 72 S CB 0.649 63.864 63.200 0.025 0.000 0.982 72 S HN 0.612 nan 8.310 nan 0.000 0.469 73 P HA 0.111 nan 4.420 nan 0.000 0.268 73 P C 0.730 177.917 177.300 -0.189 0.000 1.208 73 P CA -0.148 62.711 63.100 -0.401 0.000 0.777 73 P CB 0.562 31.843 31.700 -0.699 0.000 0.875 74 T N 0.973 115.435 114.554 -0.153 0.000 2.595 74 T HA -0.122 4.259 4.350 0.052 0.000 0.264 74 T C 1.141 175.803 174.700 -0.063 0.000 1.058 74 T CA 1.171 63.218 62.100 -0.088 0.000 1.166 74 T CB -0.304 68.521 68.868 -0.071 0.000 0.863 74 T HN 0.586 nan 8.240 nan 0.000 0.415 75 R N 2.544 123.008 120.500 -0.060 0.000 2.531 75 R HA 0.379 4.750 4.340 0.052 0.000 0.273 75 R C -0.307 175.985 176.300 -0.013 0.000 1.070 75 R CA -0.524 55.560 56.100 -0.027 0.000 1.112 75 R CB 0.482 30.772 30.300 -0.016 0.000 1.049 75 R HN 0.198 nan 8.270 nan 0.000 0.508 76 K N 1.245 121.653 120.400 0.013 0.000 2.379 76 K HA 0.151 4.502 4.320 0.052 0.000 0.284 76 K C -0.958 175.689 176.600 0.077 0.000 1.044 76 K CA -0.388 55.924 56.287 0.041 0.000 0.974 76 K CB 0.828 33.344 32.500 0.027 0.000 0.962 76 K HN 0.414 nan 8.250 nan 0.000 0.474 77 V N 8.033 128.025 119.914 0.130 0.000 2.347 77 V HA 0.288 4.439 4.120 0.052 0.000 0.280 77 V C -1.952 174.247 176.094 0.175 0.000 1.021 77 V CA -1.979 60.434 62.300 0.187 0.000 0.847 77 V CB 0.980 32.983 31.823 0.301 0.000 0.990 77 V HN 0.928 nan 8.190 nan 0.000 0.444 78 P HA 0.089 nan 4.420 nan 0.000 0.261 78 P C 0.956 178.395 177.300 0.232 0.000 1.183 78 P CA 1.382 64.581 63.100 0.164 0.000 0.761 78 P CB 0.789 32.575 31.700 0.144 0.000 0.785 79 G N 3.002 111.911 108.800 0.183 0.000 2.268 79 G HA2 -0.287 3.704 3.960 0.052 0.000 0.240 79 G HA3 -0.287 3.704 3.960 0.052 0.000 0.240 79 G C -0.138 174.766 174.900 0.007 0.000 1.010 79 G CA -0.078 45.162 45.100 0.234 0.000 0.618 79 G HN 0.581 nan 8.290 nan 0.000 0.516 80 F N 2.660 122.289 119.950 -0.536 0.000 2.411 80 F HA 0.630 5.189 4.527 0.054 0.000 0.355 80 F C 0.320 175.883 175.800 -0.395 0.000 1.117 80 F CA -1.249 56.142 58.000 -1.014 0.000 1.139 80 F CB 0.280 38.563 39.000 -1.196 0.000 1.120 80 F HN 0.196 nan 8.300 nan 0.000 0.493 81 F N 3.371 122.814 119.950 -0.844 0.000 2.577 81 F HA 0.789 5.348 4.527 0.054 0.000 0.318 81 F C 0.132 175.446 175.800 -0.810 0.000 1.065 81 F CA -1.576 56.015 58.000 -0.682 0.000 0.929 81 F CB 0.545 39.366 39.000 -0.298 0.000 1.237 81 F HN 0.589 nan 8.300 nan 0.000 0.468 82 G N 0.406 109.055 108.800 -0.252 0.000 2.340 82 G HA2 0.366 4.357 3.960 0.052 0.000 0.245 82 G HA3 0.366 4.357 3.960 0.052 0.000 0.245 82 G C 0.600 175.538 174.900 0.065 0.000 1.294 82 G CA -0.097 44.903 45.100 -0.167 0.000 0.896 82 G HN 1.168 nan 8.290 nan 0.000 0.522 83 A N 3.672 126.511 122.820 0.032 0.000 1.873 83 A HA -0.048 4.303 4.320 0.052 0.000 0.215 83 A C 2.357 179.915 177.584 -0.044 0.000 1.186 83 A CA 1.075 53.153 52.037 0.068 0.000 0.616 83 A CB -0.216 18.788 19.000 0.006 0.000 0.823 83 A HN 0.590 nan 8.150 nan 0.000 0.442 84 I N -0.263 120.184 120.570 -0.204 0.000 2.226 84 I HA -0.189 4.012 4.170 0.052 0.000 0.245 84 I C 2.538 178.575 176.117 -0.133 0.000 1.100 84 I CA 1.693 62.844 61.300 -0.249 0.000 1.374 84 I CB -1.176 36.672 38.000 -0.253 0.000 1.057 84 I HN 0.459 nan 8.210 nan 0.000 0.413 85 R N 0.084 120.540 120.500 -0.074 0.000 2.081 85 R HA -0.254 4.117 4.340 0.052 0.000 0.235 85 R C 2.583 178.837 176.300 -0.077 0.000 1.131 85 R CA 1.669 57.725 56.100 -0.072 0.000 0.960 85 R CB -0.537 29.732 30.300 -0.051 0.000 0.856 85 R HN 0.287 nan 8.270 nan 0.000 0.436 86 Y N 1.149 121.374 120.300 -0.126 0.000 2.181 86 Y HA -0.167 4.413 4.550 0.051 0.000 0.288 86 Y C 1.852 177.672 175.900 -0.134 0.000 1.146 86 Y CA 1.691 59.685 58.100 -0.176 0.000 1.164 86 Y CB -0.259 38.145 38.460 -0.093 0.000 0.982 86 Y HN 0.036 nan 8.280 nan 0.000 0.515 87 L N -0.321 120.799 121.223 -0.173 0.000 2.093 87 L HA -0.200 4.171 4.340 0.052 0.000 0.208 87 L C 2.576 179.284 176.870 -0.271 0.000 1.085 87 L CA 1.353 56.047 54.840 -0.244 0.000 0.755 87 L CB -0.502 41.476 42.059 -0.135 0.000 0.904 87 L HN 0.139 nan 8.230 nan 0.000 0.435 88 R N -0.361 120.000 120.500 -0.231 0.000 2.091 88 R HA -0.189 4.182 4.340 0.052 0.000 0.238 88 R C 2.441 178.611 176.300 -0.217 0.000 1.136 88 R CA 1.510 57.486 56.100 -0.207 0.000 0.959 88 R CB -0.292 29.906 30.300 -0.171 0.000 0.856 88 R HN 0.290 nan 8.270 nan 0.000 0.437 89 R N 0.560 120.900 120.500 -0.267 0.000 2.055 89 R HA -0.131 4.240 4.340 0.052 0.000 0.228 89 R C 2.342 178.456 176.300 -0.309 0.000 1.143 89 R CA 1.500 57.438 56.100 -0.270 0.000 0.945 89 R CB -0.131 29.999 30.300 -0.284 0.000 0.841 89 R HN -0.069 nan 8.270 nan 0.000 0.429 90 R N 0.800 121.004 120.500 -0.493 0.000 2.103 90 R HA -0.079 4.292 4.340 0.052 0.000 0.242 90 R C 1.714 177.864 176.300 -0.249 0.000 1.142 90 R CA 1.778 57.609 56.100 -0.448 0.000 0.960 90 R CB -0.467 29.392 30.300 -0.735 0.000 0.858 90 R HN 0.373 nan 8.270 nan 0.000 0.439 91 L N -0.144 120.943 121.223 -0.225 0.000 2.640 91 L HA 0.203 4.574 4.340 0.052 0.000 0.230 91 L C -0.018 176.788 176.870 -0.107 0.000 1.123 91 L CA 0.053 54.809 54.840 -0.139 0.000 0.900 91 L CB -0.142 41.840 42.059 -0.128 0.000 1.146 91 L HN 0.245 nan 8.230 nan 0.000 0.484 92 D N 1.784 122.113 120.400 -0.118 0.000 2.737 92 D HA -0.207 4.464 4.640 0.052 0.000 0.238 92 D C -0.181 176.098 176.300 -0.035 0.000 1.157 92 D CA 0.558 54.526 54.000 -0.053 0.000 0.694 92 D CB -0.884 39.915 40.800 -0.002 0.000 1.021 92 D HN 0.226 nan 8.370 nan 0.000 0.420 93 L N 2.235 123.378 121.223 -0.133 0.000 2.422 93 L HA 0.155 4.526 4.340 0.052 0.000 0.256 93 L C 1.624 178.362 176.870 -0.221 0.000 1.202 93 L CA -0.789 53.906 54.840 -0.242 0.000 1.119 93 L CB -0.531 41.369 42.059 -0.265 0.000 1.383 93 L HN 0.287 nan 8.230 nan 0.000 0.411 94 Y N 0.473 120.697 120.300 -0.126 0.000 2.421 94 Y HA 0.138 4.720 4.550 0.052 0.000 0.292 94 Y C 1.133 176.978 175.900 -0.091 0.000 1.136 94 Y CA -0.020 58.013 58.100 -0.112 0.000 1.255 94 Y CB -0.297 38.104 38.460 -0.098 0.000 0.991 94 Y HN 0.361 nan 8.280 nan 0.000 0.552 95 A N 1.723 124.322 122.820 -0.369 0.000 2.294 95 A HA 0.260 4.611 4.320 0.052 0.000 0.316 95 A C -0.721 176.760 177.584 -0.172 0.000 1.359 95 A CA -0.581 51.351 52.037 -0.176 0.000 0.956 95 A CB -0.646 18.216 19.000 -0.231 0.000 1.155 95 A HN 0.579 nan 8.150 nan 0.000 0.544 96 N N 2.218 120.862 118.700 -0.093 0.000 2.414 96 N HA 0.438 5.209 4.740 0.052 0.000 0.256 96 N C -1.044 174.428 175.510 -0.063 0.000 1.029 96 N CA -0.178 52.814 53.050 -0.097 0.000 0.948 96 N CB 0.790 39.235 38.487 -0.071 0.000 1.102 96 N HN 0.275 nan 8.380 nan 0.000 0.496 97 V N 4.568 124.440 119.914 -0.070 0.000 2.378 97 V HA 0.428 4.579 4.120 0.052 0.000 0.288 97 V C -0.098 175.995 176.094 -0.002 0.000 1.016 97 V CA -0.653 61.635 62.300 -0.020 0.000 0.840 97 V CB 1.133 32.959 31.823 0.004 0.000 0.994 97 V HN 0.664 nan 8.190 nan 0.000 0.431 98 R N 5.881 126.383 120.500 0.003 0.000 2.412 98 R HA 0.402 4.773 4.340 0.052 0.000 0.304 98 R C -2.800 173.509 176.300 0.014 0.000 1.066 98 R CA -1.550 54.554 56.100 0.006 0.000 0.923 98 R CB 2.441 32.735 30.300 -0.010 0.000 1.156 98 R HN 0.467 nan 8.270 nan 0.000 0.513 99 P HA 0.210 nan 4.420 nan 0.000 0.276 99 P C -1.091 176.220 177.300 0.020 0.000 1.244 99 P CA -0.461 62.656 63.100 0.028 0.000 0.801 99 P CB 1.516 33.238 31.700 0.037 0.000 1.006 100 A N 1.976 124.809 122.820 0.020 0.000 2.375 100 A HA 0.588 4.939 4.320 0.052 0.000 0.291 100 A C -0.511 177.088 177.584 0.026 0.000 1.160 100 A CA -0.547 51.500 52.037 0.016 0.000 0.747 100 A CB 0.833 19.836 19.000 0.005 0.000 1.170 100 A HN 0.530 nan 8.150 nan 0.000 0.458 101 K N 1.863 122.279 120.400 0.027 0.000 2.501 101 K HA 0.550 4.901 4.320 0.052 0.000 0.252 101 K C -0.585 176.033 176.600 0.029 0.000 0.934 101 K CA -0.419 55.886 56.287 0.031 0.000 0.797 101 K CB 1.811 34.331 32.500 0.032 0.000 1.270 101 K HN 0.594 nan 8.250 nan 0.000 0.431 102 S N 2.737 118.454 115.700 0.030 0.000 2.558 102 S HA 0.204 4.705 4.470 0.052 0.000 0.288 102 S C -0.307 174.311 174.600 0.030 0.000 1.318 102 S CA -0.255 57.962 58.200 0.028 0.000 1.056 102 S CB 0.330 63.546 63.200 0.027 0.000 0.853 102 S HN 0.398 nan 8.310 nan 0.000 0.505 103 R N 2.163 122.682 120.500 0.031 0.000 2.795 103 R HA 0.404 4.775 4.340 0.052 0.000 0.275 103 R C -2.823 173.498 176.300 0.034 0.000 0.981 103 R CA -2.415 53.707 56.100 0.036 0.000 0.917 103 R CB 0.859 31.184 30.300 0.042 0.000 1.202 103 R HN 0.335 nan 8.270 nan 0.000 0.469 104 P HA 0.066 nan 4.420 nan 0.000 0.230 104 P C -0.284 177.039 177.300 0.038 0.000 1.791 104 P CA 0.008 63.128 63.100 0.034 0.000 1.020 104 P CB -0.014 31.706 31.700 0.034 0.000 1.977 105 V N -1.356 118.577 119.914 0.032 0.000 3.130 105 V HA 0.718 4.869 4.120 0.052 0.000 0.310 105 V C -2.996 173.111 176.094 0.021 0.000 1.158 105 V CA -3.239 59.079 62.300 0.030 0.000 1.029 105 V CB 1.306 33.147 31.823 0.030 0.000 1.057 105 V HN -0.127 nan 8.190 nan 0.000 0.436 106 P HA 0.414 nan 4.420 nan 0.000 0.265 106 P C 0.941 178.247 177.300 0.009 0.000 1.193 106 P CA 1.724 64.830 63.100 0.011 0.000 0.765 106 P CB 0.792 32.496 31.700 0.008 0.000 0.823 107 G N 1.523 110.328 108.800 0.009 0.000 2.199 107 G HA2 -0.256 3.735 3.960 0.052 0.000 0.254 107 G HA3 -0.256 3.735 3.960 0.052 0.000 0.254 107 G C 0.454 175.359 174.900 0.010 0.000 0.982 107 G CA 0.241 45.345 45.100 0.007 0.000 0.632 107 G HN 0.784 nan 8.290 nan 0.000 0.529 108 S N 0.294 116.001 115.700 0.013 0.000 2.475 108 S HA 0.588 5.089 4.470 0.052 0.000 0.281 108 S C 0.622 175.231 174.600 0.016 0.000 1.198 108 S CA -0.269 57.940 58.200 0.016 0.000 1.063 108 S CB 0.777 63.989 63.200 0.020 0.000 0.972 108 S HN 0.636 nan 8.310 nan 0.000 0.486 109 R N 4.437 124.947 120.500 0.016 0.000 2.438 109 R HA 0.376 4.747 4.340 0.052 0.000 0.287 109 R C -2.527 173.785 176.300 0.020 0.000 1.077 109 R CA -1.423 54.687 56.100 0.017 0.000 1.034 109 R CB 0.274 30.584 30.300 0.017 0.000 0.993 109 R HN 0.395 nan 8.270 nan 0.000 0.459 110 P HA 0.178 nan 4.420 nan 0.000 0.276 110 P C -0.261 177.053 177.300 0.023 0.000 1.261 110 P CA 0.112 63.225 63.100 0.021 0.000 0.800 110 P CB 0.800 32.511 31.700 0.018 0.000 1.066 111 G N -1.343 107.472 108.800 0.025 0.000 2.153 111 G HA2 -0.169 3.822 3.960 0.052 0.000 0.252 111 G HA3 -0.169 3.822 3.960 0.052 0.000 0.252 111 G C -0.238 174.684 174.900 0.037 0.000 0.994 111 G CA -0.057 45.059 45.100 0.028 0.000 0.698 111 G HN 0.482 nan 8.290 nan 0.000 0.521 112 V N 0.588 120.525 119.914 0.038 0.000 2.370 112 V HA 0.683 4.834 4.120 0.052 0.000 0.283 112 V C -0.380 175.742 176.094 0.046 0.000 1.023 112 V CA -0.257 62.071 62.300 0.047 0.000 0.857 112 V CB 1.928 33.775 31.823 0.040 0.000 0.985 112 V HN 0.312 nan 8.190 nan 0.000 0.443 113 D N 4.800 125.234 120.400 0.057 0.000 2.445 113 D HA 0.475 5.146 4.640 0.052 0.000 0.236 113 D C -1.090 175.251 176.300 0.068 0.000 1.315 113 D CA -0.231 53.801 54.000 0.053 0.000 0.924 113 D CB 1.055 41.883 40.800 0.047 0.000 1.447 113 D HN 0.438 nan 8.370 nan 0.000 0.532 114 L N -0.124 121.137 121.223 0.064 0.000 2.397 114 L HA 0.929 5.300 4.340 0.052 0.000 0.251 114 L C -1.438 175.463 176.870 0.051 0.000 1.064 114 L CA -1.024 53.860 54.840 0.074 0.000 0.859 114 L CB 1.974 44.085 42.059 0.086 0.000 1.468 114 L HN -0.095 nan 8.230 nan 0.000 0.411 115 V N 1.392 121.338 119.914 0.053 0.000 2.668 115 V HA 0.524 4.675 4.120 0.052 0.000 0.304 115 V C -0.498 175.615 176.094 0.032 0.000 1.071 115 V CA -0.256 62.068 62.300 0.040 0.000 0.894 115 V CB 1.724 33.576 31.823 0.048 0.000 1.008 115 V HN 0.673 nan 8.190 nan 0.000 0.425 116 I N 4.613 125.191 120.570 0.013 0.000 2.354 116 I HA 0.544 4.745 4.170 0.052 0.000 0.292 116 I C -0.687 175.437 176.117 0.012 0.000 0.989 116 I CA -0.801 60.502 61.300 0.004 0.000 1.188 116 I CB 1.961 39.946 38.000 -0.024 0.000 1.342 116 I HN 0.290 nan 8.210 nan 0.000 0.457 117 V N 7.157 127.088 119.914 0.029 0.000 2.448 117 V HA 0.577 4.728 4.120 0.052 0.000 0.295 117 V C -0.184 175.938 176.094 0.046 0.000 1.025 117 V CA -0.628 61.693 62.300 0.034 0.000 0.859 117 V CB 1.680 33.532 31.823 0.049 0.000 0.988 117 V HN 0.864 nan 8.190 nan 0.000 0.431 118 R N 2.771 123.285 120.500 0.023 0.000 2.774 118 R HA 0.685 5.056 4.340 0.052 0.000 0.272 118 R C -0.658 175.653 176.300 0.018 0.000 1.000 118 R CA -0.923 55.185 56.100 0.014 0.000 0.906 118 R CB 2.200 32.481 30.300 -0.030 0.000 1.227 118 R HN 0.734 nan 8.270 nan 0.000 0.468 119 E N 1.895 122.109 120.200 0.023 0.000 2.349 119 E HA 0.170 4.551 4.350 0.052 0.000 0.265 119 E C -0.877 175.718 176.600 -0.007 0.000 1.064 119 E CA -0.833 55.591 56.400 0.041 0.000 0.886 119 E CB 0.799 30.530 29.700 0.052 0.000 1.036 119 E HN 0.461 nan 8.360 nan 0.000 0.413 120 N N 2.092 120.787 118.700 -0.008 0.000 2.457 120 N HA 0.044 4.815 4.740 0.052 0.000 0.250 120 N C 0.425 175.898 175.510 -0.061 0.000 0.982 120 N CA -0.045 52.976 53.050 -0.049 0.000 0.941 120 N CB 1.725 40.167 38.487 -0.075 0.000 1.120 120 N HN 0.728 nan 8.380 nan 0.000 0.505 121 T N -1.076 113.430 114.554 -0.080 0.000 2.985 121 T HA -0.002 4.379 4.350 0.052 0.000 0.266 121 T C 1.026 175.582 174.700 -0.240 0.000 1.076 121 T CA 0.802 62.807 62.100 -0.159 0.000 1.135 121 T CB -0.008 68.839 68.868 -0.036 0.000 0.890 121 T HN 0.414 nan 8.240 nan 0.000 0.480 122 E N 1.034 121.149 120.200 -0.142 0.000 2.396 122 E HA -0.043 4.338 4.350 0.052 0.000 0.200 122 E C 2.202 178.699 176.600 -0.173 0.000 1.023 122 E CA 0.687 57.005 56.400 -0.137 0.000 0.857 122 E CB -0.465 29.169 29.700 -0.110 0.000 0.775 122 E HN 0.765 nan 8.360 nan 0.000 0.525 123 G N 0.554 109.242 108.800 -0.187 0.000 2.484 123 G HA2 -0.134 3.857 3.960 0.052 0.000 0.218 123 G HA3 -0.134 3.857 3.960 0.052 0.000 0.218 123 G C 1.462 176.243 174.900 -0.198 0.000 1.130 123 G CA 0.220 45.221 45.100 -0.165 0.000 0.784 123 G HN 0.110 nan 8.290 nan 0.000 0.543 124 L N -1.630 119.386 121.223 -0.345 0.000 2.445 124 L HA 0.327 4.698 4.340 0.052 0.000 0.207 124 L C 0.041 176.716 176.870 -0.326 0.000 1.053 124 L CA 0.033 54.614 54.840 -0.433 0.000 0.841 124 L CB 0.358 41.954 42.059 -0.771 0.000 1.074 124 L HN 0.357 nan 8.230 nan 0.000 0.479 125 Y N -3.656 116.618 120.300 -0.042 0.000 2.573 125 Y HA 0.498 5.090 4.550 0.069 0.000 0.328 125 Y C -1.045 174.828 175.900 -0.045 0.000 1.170 125 Y CA -1.766 56.310 58.100 -0.041 0.000 1.078 125 Y CB 0.194 38.635 38.460 -0.033 0.000 1.341 125 Y HN -0.369 nan 8.280 nan 0.000 0.459 126 V N 2.584 122.596 119.914 0.163 0.000 2.406 126 V HA 0.229 4.380 4.120 0.052 0.000 0.272 126 V C -0.058 176.092 176.094 0.094 0.000 1.043 126 V CA -0.717 61.634 62.300 0.084 0.000 0.915 126 V CB 1.036 32.871 31.823 0.020 0.000 0.988 126 V HN 0.769 nan 8.190 nan 0.000 0.466 127 E N 4.329 124.579 120.200 0.083 0.000 2.220 127 E HA 0.121 4.503 4.350 0.052 0.000 0.272 127 E C -0.055 176.544 176.600 -0.001 0.000 1.099 127 E CA -0.053 56.366 56.400 0.033 0.000 0.907 127 E CB 0.738 30.455 29.700 0.029 0.000 1.022 127 E HN 0.651 nan 8.360 nan 0.000 0.428 128 Q N 3.123 122.913 119.800 -0.016 0.000 2.340 128 Q HA 0.091 4.462 4.340 0.052 0.000 0.249 128 Q C -0.528 175.449 176.000 -0.037 0.000 0.957 128 Q CA -0.012 55.776 55.803 -0.025 0.000 0.882 128 Q CB 0.871 29.595 28.738 -0.023 0.000 1.235 128 Q HN 0.461 nan 8.270 nan 0.000 0.439 129 E N 2.095 122.265 120.200 -0.049 0.000 2.244 129 E HA 0.551 4.932 4.350 0.052 0.000 0.266 129 E C -1.238 175.297 176.600 -0.108 0.000 0.914 129 E CA -0.864 55.495 56.400 -0.069 0.000 0.794 129 E CB 1.721 31.383 29.700 -0.063 0.000 1.210 129 E HN 0.467 nan 8.360 nan 0.000 0.414 130 R N 0.852 121.252 120.500 -0.166 0.000 2.643 130 R HA 0.454 4.825 4.340 0.052 0.000 0.269 130 R C -1.049 175.002 176.300 -0.414 0.000 1.037 130 R CA -0.798 55.111 56.100 -0.319 0.000 0.894 130 R CB 1.925 31.974 30.300 -0.418 0.000 1.238 130 R HN 0.332 nan 8.270 nan 0.000 0.459 131 R N 1.714 121.913 120.500 -0.502 0.000 2.561 131 R HA 0.461 4.832 4.340 0.052 0.000 0.297 131 R C -1.399 174.621 176.300 -0.467 0.000 0.969 131 R CA -0.587 55.286 56.100 -0.378 0.000 0.879 131 R CB 1.153 31.349 30.300 -0.174 0.000 1.178 131 R HN 0.752 nan 8.270 nan 0.000 0.445 132 Y N 6.911 127.208 120.300 -0.005 0.000 2.447 132 Y HA 0.272 4.808 4.550 -0.025 0.000 0.325 132 Y C 0.795 176.693 175.900 -0.004 0.000 0.976 132 Y CA -0.793 57.304 58.100 -0.004 0.000 1.280 132 Y CB 1.076 39.533 38.460 -0.005 0.000 1.104 132 Y HN 0.623 nan 8.280 nan 0.000 0.486 133 L N 0.054 121.351 121.223 0.124 0.000 5.712 133 L HA -0.435 3.936 4.340 0.052 0.000 0.053 133 L C 1.232 178.127 176.870 0.043 0.000 2.787 133 L CA 1.587 56.469 54.840 0.071 0.000 1.527 133 L CB -0.621 41.480 42.059 0.070 0.000 2.908 133 L HN 0.666 nan 8.230 nan 0.000 0.994 134 D N 0.699 121.124 120.400 0.040 0.000 2.328 134 D HA 0.229 4.900 4.640 0.052 0.000 0.221 134 D C 0.112 176.427 176.300 0.024 0.000 1.072 134 D CA 0.371 54.386 54.000 0.024 0.000 0.850 134 D CB 0.156 40.968 40.800 0.020 0.000 0.922 134 D HN 0.145 nan 8.370 nan 0.000 0.516 135 V N 0.636 120.574 119.914 0.040 0.000 2.487 135 V HA 0.690 4.841 4.120 0.052 0.000 0.298 135 V C -0.119 175.983 176.094 0.013 0.000 1.028 135 V CA -1.116 61.208 62.300 0.039 0.000 0.860 135 V CB 1.533 33.400 31.823 0.073 0.000 0.991 135 V HN 0.322 nan 8.190 nan 0.000 0.427 136 A N 6.056 128.868 122.820 -0.013 0.000 2.342 136 A HA 0.959 5.310 4.320 0.052 0.000 0.323 136 A C -0.903 176.659 177.584 -0.036 0.000 1.125 136 A CA -0.553 51.451 52.037 -0.054 0.000 0.785 136 A CB 1.019 19.986 19.000 -0.055 0.000 1.221 136 A HN 0.767 nan 8.150 nan 0.000 0.463 137 I N 1.300 121.836 120.570 -0.056 0.000 2.533 137 I HA 0.599 4.800 4.170 0.052 0.000 0.290 137 I C 0.135 176.227 176.117 -0.041 0.000 1.056 137 I CA -0.563 60.721 61.300 -0.026 0.000 1.057 137 I CB 2.257 40.264 38.000 0.012 0.000 1.240 137 I HN 0.708 nan 8.210 nan 0.000 0.423 138 A N 4.227 127.030 122.820 -0.030 0.000 2.318 138 A HA 0.618 4.969 4.320 0.052 0.000 0.317 138 A C -1.098 176.470 177.584 -0.027 0.000 1.159 138 A CA -0.651 51.367 52.037 -0.033 0.000 0.799 138 A CB 0.776 19.756 19.000 -0.032 0.000 1.194 138 A HN 0.619 nan 8.150 nan 0.000 0.479 139 D N 1.873 122.255 120.400 -0.030 0.000 2.351 139 D HA 0.474 5.145 4.640 0.052 0.000 0.251 139 D C 0.095 176.374 176.300 -0.035 0.000 1.137 139 D CA 0.700 54.679 54.000 -0.035 0.000 0.879 139 D CB 1.538 42.309 40.800 -0.048 0.000 1.181 139 D HN 0.632 nan 8.370 nan 0.000 0.448 140 A N 2.686 125.484 122.820 -0.036 0.000 2.267 140 A HA 0.512 4.863 4.320 0.052 0.000 0.315 140 A C -0.494 177.065 177.584 -0.042 0.000 1.297 140 A CA -0.652 51.366 52.037 -0.032 0.000 0.865 140 A CB 0.587 19.569 19.000 -0.030 0.000 1.165 140 A HN 0.341 nan 8.150 nan 0.000 0.513 141 V N 4.483 124.372 119.914 -0.041 0.000 2.435 141 V HA 0.474 4.625 4.120 0.052 0.000 0.290 141 V C -0.399 175.695 176.094 0.001 0.000 1.030 141 V CA -0.496 61.755 62.300 -0.081 0.000 0.881 141 V CB 1.351 33.022 31.823 -0.254 0.000 0.983 141 V HN 0.706 nan 8.190 nan 0.000 0.445 142 I N 4.151 124.721 120.570 0.000 0.000 2.498 142 I HA 0.580 4.781 4.170 0.052 0.000 0.290 142 I C 0.051 176.213 176.117 0.076 0.000 1.032 142 I CA -0.076 61.267 61.300 0.072 0.000 1.073 142 I CB 2.188 40.233 38.000 0.075 0.000 1.251 142 I HN 0.792 nan 8.210 nan 0.000 0.426 143 S N 4.893 120.677 115.700 0.140 0.000 2.599 143 S HA 0.488 4.989 4.470 0.052 0.000 0.294 143 S C 0.684 175.344 174.600 0.100 0.000 1.094 143 S CA -0.763 57.504 58.200 0.113 0.000 0.931 143 S CB 2.940 66.246 63.200 0.177 0.000 1.093 143 S HN 0.680 nan 8.310 nan 0.000 0.488 144 K N 1.352 121.789 120.400 0.062 0.000 2.057 144 K HA -0.129 4.223 4.320 0.052 0.000 0.207 144 K C 2.046 178.664 176.600 0.029 0.000 1.049 144 K CA 1.549 57.861 56.287 0.041 0.000 0.931 144 K CB -0.313 32.200 32.500 0.021 0.000 0.714 144 K HN 0.714 nan 8.250 nan 0.000 0.440 145 K N 0.201 120.616 120.400 0.025 0.000 2.009 145 K HA -0.176 4.175 4.320 0.052 0.000 0.210 145 K C 1.994 178.567 176.600 -0.045 0.000 1.049 145 K CA 1.533 57.812 56.287 -0.012 0.000 0.929 145 K CB -0.281 32.212 32.500 -0.012 0.000 0.714 145 K HN 0.232 nan 8.250 nan 0.000 0.440 146 A N 0.551 123.366 122.820 -0.008 0.000 1.933 146 A HA -0.125 4.226 4.320 0.052 0.000 0.218 146 A C 2.169 179.767 177.584 0.024 0.000 1.175 146 A CA 2.077 54.091 52.037 -0.037 0.000 0.628 146 A CB -0.567 18.452 19.000 0.031 0.000 0.814 146 A HN 0.412 nan 8.150 nan 0.000 0.444 147 S N -0.417 115.341 115.700 0.096 0.000 2.383 147 S HA -0.129 4.372 4.470 0.052 0.000 0.227 147 S C 1.823 176.442 174.600 0.033 0.000 1.026 147 S CA 1.349 59.639 58.200 0.150 0.000 0.981 147 S CB -0.253 63.049 63.200 0.169 0.000 0.818 147 S HN 0.702 nan 8.310 nan 0.000 0.472 148 E N 1.142 121.340 120.200 -0.003 0.000 2.051 148 E HA -0.127 4.254 4.350 0.052 0.000 0.192 148 E C 2.426 179.015 176.600 -0.019 0.000 0.991 148 E CA 0.917 57.306 56.400 -0.017 0.000 0.799 148 E CB -0.082 29.608 29.700 -0.017 0.000 0.748 148 E HN 0.387 nan 8.360 nan 0.000 0.449 149 R N 0.244 120.699 120.500 -0.075 0.000 2.080 149 R HA -0.157 4.214 4.340 0.052 0.000 0.236 149 R C 2.442 178.762 176.300 0.033 0.000 1.137 149 R CA 1.186 57.206 56.100 -0.132 0.000 0.943 149 R CB -0.522 29.449 30.300 -0.547 0.000 0.846 149 R HN 0.148 nan 8.270 nan 0.000 0.431 150 I N 0.907 121.514 120.570 0.061 0.000 2.394 150 I HA -0.096 4.105 4.170 0.052 0.000 0.251 150 I C 2.151 178.334 176.117 0.111 0.000 1.136 150 I CA 1.326 62.727 61.300 0.170 0.000 1.425 150 I CB -0.617 37.505 38.000 0.203 0.000 1.079 150 I HN 0.205 nan 8.210 nan 0.000 0.425 151 G N -0.261 108.567 108.800 0.048 0.000 2.404 151 G HA2 -0.280 3.711 3.960 0.052 0.000 0.215 151 G HA3 -0.280 3.711 3.960 0.052 0.000 0.215 151 G C 1.913 176.772 174.900 -0.069 0.000 1.174 151 G CA 0.720 45.799 45.100 -0.036 0.000 0.780 151 G HN 0.343 nan 8.290 nan 0.000 0.537 152 R N 0.456 120.947 120.500 -0.015 0.000 2.096 152 R HA 0.030 4.401 4.340 0.052 0.000 0.235 152 R C 2.865 179.143 176.300 -0.036 0.000 1.127 152 R CA 1.375 57.467 56.100 -0.014 0.000 0.968 152 R CB -0.326 30.047 30.300 0.121 0.000 0.861 152 R HN 0.299 nan 8.270 nan 0.000 0.440 153 A N 0.652 123.508 122.820 0.061 0.000 1.877 153 A HA -0.117 4.234 4.320 0.052 0.000 0.216 153 A C 2.332 179.915 177.584 -0.002 0.000 1.186 153 A CA 1.718 53.801 52.037 0.078 0.000 0.620 153 A CB -0.782 18.311 19.000 0.156 0.000 0.822 153 A HN 0.517 nan 8.150 nan 0.000 0.443 154 A N -0.471 122.336 122.820 -0.021 0.000 1.930 154 A HA 0.008 4.359 4.320 0.052 0.000 0.217 154 A C 2.161 179.661 177.584 -0.138 0.000 1.175 154 A CA 1.430 53.442 52.037 -0.041 0.000 0.627 154 A CB -0.575 18.422 19.000 -0.004 0.000 0.815 154 A HN 0.460 nan 8.150 nan 0.000 0.443 155 L N -0.963 120.075 121.223 -0.308 0.000 2.083 155 L HA -0.176 4.195 4.340 0.052 0.000 0.209 155 L C 2.855 179.413 176.870 -0.520 0.000 1.083 155 L CA 1.271 55.750 54.840 -0.601 0.000 0.752 155 L CB -0.405 40.878 42.059 -1.293 0.000 0.899 155 L HN 0.344 nan 8.230 nan 0.000 0.433 156 R N -0.066 120.231 120.500 -0.338 0.000 2.075 156 R HA -0.111 4.260 4.340 0.052 0.000 0.232 156 R C 2.276 178.577 176.300 0.001 0.000 1.126 156 R CA 1.336 57.408 56.100 -0.047 0.000 0.963 156 R CB -0.392 29.947 30.300 0.065 0.000 0.858 156 R HN 0.352 nan 8.270 nan 0.000 0.435 157 I N 0.600 121.163 120.570 -0.012 0.000 2.202 157 I HA -0.244 3.957 4.170 0.052 0.000 0.242 157 I C 2.641 178.768 176.117 0.016 0.000 1.091 157 I CA 1.204 62.517 61.300 0.023 0.000 1.368 157 I CB -0.427 37.591 38.000 0.030 0.000 1.058 157 I HN 0.164 nan 8.210 nan 0.000 0.410 158 A N 0.187 122.998 122.820 -0.015 0.000 1.902 158 A HA -0.274 4.077 4.320 0.052 0.000 0.217 158 A C 2.291 179.887 177.584 0.020 0.000 1.181 158 A CA 1.935 53.972 52.037 0.000 0.000 0.623 158 A CB -0.646 18.337 19.000 -0.028 0.000 0.818 158 A HN 0.480 nan 8.150 nan 0.000 0.443 159 E N -0.759 119.456 120.200 0.025 0.000 2.268 159 E HA -0.079 4.302 4.350 0.052 0.000 0.195 159 E C 1.691 178.333 176.600 0.070 0.000 0.995 159 E CA 0.694 57.142 56.400 0.080 0.000 0.836 159 E CB -0.257 29.546 29.700 0.172 0.000 0.763 159 E HN 0.553 nan 8.360 nan 0.000 0.491 160 G N 0.294 109.129 108.800 0.058 0.000 2.985 160 G HA2 0.014 4.005 3.960 0.052 0.000 0.209 160 G HA3 0.014 4.005 3.960 0.052 0.000 0.209 160 G C 0.334 175.260 174.900 0.042 0.000 1.165 160 G CA -0.298 44.834 45.100 0.052 0.000 0.776 160 G HN -0.011 nan 8.290 nan 0.000 0.541 161 R N -0.633 119.892 120.500 0.042 0.000 2.778 161 R HA 0.354 4.725 4.340 0.052 0.000 0.277 161 R C -1.776 174.546 176.300 0.037 0.000 0.977 161 R CA -1.901 54.222 56.100 0.038 0.000 0.950 161 R CB 1.835 32.160 30.300 0.042 0.000 1.165 161 R HN -0.169 nan 8.270 nan 0.000 0.474 162 P HA -0.217 nan 4.420 nan 0.000 0.216 162 P C 0.716 178.034 177.300 0.030 0.000 1.157 162 P CA 1.339 64.456 63.100 0.029 0.000 0.880 162 P CB 0.245 31.961 31.700 0.026 0.000 0.791 163 R N -0.720 119.800 120.500 0.034 0.000 2.189 163 R HA -0.018 4.353 4.340 0.052 0.000 0.223 163 R C 0.538 176.858 176.300 0.033 0.000 1.092 163 R CA 0.652 56.772 56.100 0.033 0.000 0.989 163 R CB -0.676 29.649 30.300 0.043 0.000 0.876 163 R HN 0.168 nan 8.270 nan 0.000 0.457 164 K N 1.112 121.533 120.400 0.036 0.000 3.156 164 K HA -0.125 4.226 4.320 0.052 0.000 0.266 164 K C -0.720 175.895 176.600 0.026 0.000 0.966 164 K CA 0.937 57.244 56.287 0.035 0.000 0.719 164 K CB -1.998 30.523 32.500 0.036 0.000 1.333 164 K HN 0.217 nan 8.250 nan 0.000 0.468 165 T N 0.705 115.280 114.554 0.034 0.000 2.848 165 T HA 0.615 4.996 4.350 0.052 0.000 0.285 165 T C -0.621 174.111 174.700 0.052 0.000 0.995 165 T CA -0.747 61.370 62.100 0.029 0.000 0.970 165 T CB 1.763 70.662 68.868 0.053 0.000 0.976 165 T HN 0.260 nan 8.240 nan 0.000 0.441 166 L N 3.445 124.668 121.223 -0.000 0.000 2.410 166 L HA 0.543 4.914 4.340 0.052 0.000 0.270 166 L C -1.220 175.635 176.870 -0.025 0.000 0.983 166 L CA -0.378 54.480 54.840 0.030 0.000 0.822 166 L CB 1.482 43.530 42.059 -0.018 0.000 1.285 166 L HN 0.662 nan 8.230 nan 0.000 0.409 167 H N 5.664 124.810 119.070 0.127 0.000 2.469 167 H HA 0.506 5.092 4.556 0.051 0.000 0.342 167 H C -0.880 174.533 175.328 0.141 0.000 1.115 167 H CA -0.469 55.678 56.048 0.166 0.000 1.204 167 H CB 2.263 32.208 29.762 0.305 0.000 1.492 167 H HN 0.535 nan 8.280 nan 0.000 0.499 168 I N 2.629 123.341 120.570 0.237 0.000 2.306 168 I HA 0.241 4.442 4.170 0.052 0.000 0.288 168 I C 0.333 176.665 176.117 0.359 0.000 1.036 168 I CA -0.566 60.874 61.300 0.233 0.000 1.221 168 I CB 1.058 39.112 38.000 0.089 0.000 1.385 168 I HN 0.460 nan 8.210 nan 0.000 0.472 169 A N 7.748 130.758 122.820 0.318 0.000 2.269 169 A HA 0.570 4.922 4.320 0.052 0.000 0.302 169 A C -0.261 177.484 177.584 0.269 0.000 1.266 169 A CA -0.175 51.989 52.037 0.210 0.000 0.894 169 A CB -0.048 18.994 19.000 0.070 0.000 1.147 169 A HN 0.851 nan 8.150 nan 0.000 0.537 170 H N 0.415 119.578 119.070 0.155 0.000 2.943 170 H HA 0.568 5.154 4.556 0.050 0.000 0.323 170 H C -1.362 174.016 175.328 0.083 0.000 1.296 170 H CA -1.140 55.000 56.048 0.153 0.000 1.155 170 H CB 1.256 31.166 29.762 0.247 0.000 1.882 170 H HN 0.443 nan 8.280 nan 0.000 0.553 171 K N 0.241 120.699 120.400 0.096 0.000 3.123 171 K HA 0.396 4.747 4.320 0.052 0.000 0.209 171 K C 0.509 177.214 176.600 0.175 0.000 1.132 171 K CA 0.042 56.352 56.287 0.038 0.000 0.992 171 K CB 1.102 33.607 32.500 0.007 0.000 0.773 171 K HN 0.585 nan 8.250 nan 0.000 0.458 172 A N 1.492 124.571 122.820 0.431 0.000 2.172 172 A HA -0.166 4.185 4.320 0.052 0.000 0.216 172 A C 1.806 179.491 177.584 0.168 0.000 1.154 172 A CA 1.233 53.434 52.037 0.273 0.000 0.701 172 A CB -0.367 18.766 19.000 0.222 0.000 0.789 172 A HN 0.507 nan 8.150 nan 0.000 0.465 173 N N 0.470 119.263 118.700 0.155 0.000 2.396 173 N HA -0.117 4.654 4.740 0.052 0.000 0.180 173 N C 1.228 176.772 175.510 0.057 0.000 1.028 173 N CA 2.027 55.132 53.050 0.090 0.000 0.893 173 N CB -0.527 38.000 38.487 0.067 0.000 0.967 173 N HN 0.675 nan 8.380 nan 0.000 0.440 174 V N -3.663 116.282 119.914 0.052 0.000 3.572 174 V HA 0.406 4.558 4.120 0.052 0.000 0.260 174 V C 0.862 176.976 176.094 0.035 0.000 1.324 174 V CA -0.090 62.230 62.300 0.033 0.000 1.068 174 V CB -0.074 31.760 31.823 0.019 0.000 0.837 174 V HN 0.023 nan 8.190 nan 0.000 0.450 175 L N 2.666 123.919 121.223 0.050 0.000 2.637 175 L HA 0.438 4.810 4.340 0.052 0.000 0.241 175 L C -1.499 175.407 176.870 0.061 0.000 1.398 175 L CA -1.294 53.573 54.840 0.045 0.000 0.895 175 L CB 1.719 43.801 42.059 0.039 0.000 1.183 175 L HN 0.052 nan 8.230 nan 0.000 0.497 176 P HA -0.195 nan 4.420 nan 0.000 0.216 176 P C 1.444 178.769 177.300 0.042 0.000 1.150 176 P CA 1.379 64.508 63.100 0.050 0.000 0.837 176 P CB 0.616 32.338 31.700 0.037 0.000 0.786 177 L N -0.451 120.792 121.223 0.034 0.000 2.049 177 L HA -0.078 4.293 4.340 0.052 0.000 0.203 177 L C 2.976 179.869 176.870 0.039 0.000 1.074 177 L CA 2.384 57.240 54.840 0.028 0.000 0.749 177 L CB -1.707 40.362 42.059 0.016 0.000 0.907 177 L HN 0.132 nan 8.230 nan 0.000 0.439 178 T N -3.562 111.016 114.554 0.040 0.000 2.735 178 T HA -0.139 4.243 4.350 0.052 0.000 0.256 178 T C 1.869 176.626 174.700 0.095 0.000 1.042 178 T CA 0.473 62.602 62.100 0.049 0.000 1.147 178 T CB -0.310 68.572 68.868 0.023 0.000 0.865 178 T HN 0.112 nan 8.240 nan 0.000 0.421 179 Q N 1.112 120.973 119.800 0.102 0.000 2.224 179 Q HA 0.065 4.436 4.340 0.052 0.000 0.203 179 Q C 2.621 178.738 176.000 0.195 0.000 0.970 179 Q CA 1.601 57.510 55.803 0.177 0.000 0.865 179 Q CB -0.921 27.922 28.738 0.175 0.000 0.922 179 Q HN 0.744 nan 8.270 nan 0.000 0.445 180 G N 0.911 109.778 108.800 0.111 0.000 2.408 180 G HA2 -0.183 3.808 3.960 0.052 0.000 0.217 180 G HA3 -0.183 3.808 3.960 0.052 0.000 0.217 180 G C 1.479 176.404 174.900 0.042 0.000 1.150 180 G CA 0.116 45.248 45.100 0.053 0.000 0.776 180 G HN 0.271 nan 8.290 nan 0.000 0.542 181 L N -0.546 120.720 121.223 0.072 0.000 2.046 181 L HA -0.012 4.359 4.340 0.052 0.000 0.208 181 L C 2.569 179.490 176.870 0.084 0.000 1.077 181 L CA 1.559 56.436 54.840 0.062 0.000 0.747 181 L CB -0.332 41.770 42.059 0.070 0.000 0.896 181 L HN 0.288 nan 8.230 nan 0.000 0.432 182 F N 0.318 120.267 119.950 -0.001 0.000 2.069 182 F HA -0.295 4.263 4.527 0.053 0.000 0.298 182 F C 2.300 178.089 175.800 -0.017 0.000 1.113 182 F CA 1.742 59.744 58.000 0.004 0.000 1.214 182 F CB -0.534 38.481 39.000 0.025 0.000 0.978 182 F HN -0.038 nan 8.300 nan 0.000 0.474 183 L N 0.159 121.288 121.223 -0.156 0.000 1.970 183 L HA -0.268 4.103 4.340 0.052 0.000 0.212 183 L C 2.187 178.892 176.870 -0.274 0.000 1.071 183 L CA 2.242 56.888 54.840 -0.324 0.000 0.751 183 L CB -0.819 41.054 42.059 -0.309 0.000 0.889 183 L HN 0.164 nan 8.230 nan 0.000 0.432 184 D N -0.867 119.436 120.400 -0.162 0.000 2.123 184 D HA -0.170 4.501 4.640 0.052 0.000 0.196 184 D C 2.036 178.265 176.300 -0.118 0.000 0.992 184 D CA 1.786 55.716 54.000 -0.117 0.000 0.833 184 D CB -0.279 40.481 40.800 -0.066 0.000 0.954 184 D HN 0.362 nan 8.370 nan 0.000 0.455 185 T N 0.573 115.051 114.554 -0.128 0.000 2.737 185 T HA -0.078 4.303 4.350 0.052 0.000 0.265 185 T C 2.287 176.900 174.700 -0.146 0.000 1.038 185 T CA 0.734 62.770 62.100 -0.107 0.000 1.144 185 T CB -0.322 68.502 68.868 -0.072 0.000 0.866 185 T HN -0.021 nan 8.240 nan 0.000 0.434 186 V N 1.531 121.282 119.914 -0.272 0.000 2.343 186 V HA -0.167 3.984 4.120 0.052 0.000 0.247 186 V C 2.407 178.405 176.094 -0.160 0.000 1.051 186 V CA 1.552 63.694 62.300 -0.264 0.000 1.036 186 V CB -0.504 31.040 31.823 -0.466 0.000 0.654 186 V HN 0.471 nan 8.190 nan 0.000 0.451 187 K N -0.158 120.146 120.400 -0.160 0.000 2.147 187 K HA -0.226 4.125 4.320 0.052 0.000 0.205 187 K C 2.175 178.744 176.600 -0.051 0.000 1.049 187 K CA 1.519 57.748 56.287 -0.096 0.000 0.936 187 K CB -0.107 32.333 32.500 -0.099 0.000 0.722 187 K HN 0.415 nan 8.250 nan 0.000 0.446 188 E N 1.011 121.180 120.200 -0.052 0.000 2.047 188 E HA -0.148 4.233 4.350 0.052 0.000 0.191 188 E C 1.819 178.425 176.600 0.011 0.000 0.987 188 E CA 1.462 57.849 56.400 -0.022 0.000 0.799 188 E CB -0.093 29.591 29.700 -0.026 0.000 0.752 188 E HN 0.150 nan 8.360 nan 0.000 0.449 189 V N -0.928 118.997 119.914 0.018 0.000 2.626 189 V HA -0.031 4.120 4.120 0.052 0.000 0.252 189 V C 2.272 178.477 176.094 0.185 0.000 1.067 189 V CA 1.621 63.975 62.300 0.090 0.000 1.081 189 V CB -1.164 30.708 31.823 0.083 0.000 0.686 189 V HN 0.306 nan 8.190 nan 0.000 0.468 190 A N 0.566 123.449 122.820 0.105 0.000 2.019 190 A HA -0.163 4.188 4.320 0.052 0.000 0.219 190 A C 2.250 179.935 177.584 0.168 0.000 1.164 190 A CA 1.900 54.023 52.037 0.143 0.000 0.644 190 A CB -0.605 18.411 19.000 0.027 0.000 0.805 190 A HN 0.632 nan 8.150 nan 0.000 0.449 191 K N -0.154 120.300 120.400 0.091 0.000 2.281 191 K HA -0.134 4.217 4.320 0.052 0.000 0.203 191 K C 0.559 177.175 176.600 0.027 0.000 1.046 191 K CA 1.276 57.591 56.287 0.046 0.000 0.938 191 K CB -0.121 32.389 32.500 0.016 0.000 0.737 191 K HN 0.423 nan 8.250 nan 0.000 0.458 192 D N -0.446 119.974 120.400 0.032 0.000 2.340 192 D HA -0.012 4.660 4.640 0.052 0.000 0.220 192 D C -0.231 175.829 176.300 -0.400 0.000 1.039 192 D CA 0.674 54.571 54.000 -0.173 0.000 0.866 192 D CB 0.235 40.886 40.800 -0.249 0.000 0.913 192 D HN 0.108 nan 8.370 nan 0.000 0.523 193 F N 0.942 120.887 119.950 -0.008 0.000 2.530 193 F HA 0.231 4.789 4.527 0.052 0.000 0.318 193 F C -1.462 174.334 175.800 -0.007 0.000 1.356 193 F CA -1.711 56.287 58.000 -0.004 0.000 1.135 193 F CB 1.415 40.415 39.000 -0.001 0.000 1.315 193 F HN -0.170 nan 8.300 nan 0.000 0.549 194 P HA -0.166 nan 4.420 nan 0.000 0.223 194 P C 1.363 178.696 177.300 0.055 0.000 1.144 194 P CA 1.152 64.282 63.100 0.049 0.000 0.783 194 P CB 0.459 32.165 31.700 0.009 0.000 0.771 195 L N -0.948 120.320 121.223 0.075 0.000 2.478 195 L HA 0.071 4.442 4.340 0.052 0.000 0.223 195 L C 1.067 177.980 176.870 0.073 0.000 1.140 195 L CA 0.575 55.455 54.840 0.066 0.000 0.842 195 L CB -0.688 41.412 42.059 0.069 0.000 0.953 195 L HN -0.160 nan 8.230 nan 0.000 0.452 196 V N 1.221 121.195 119.914 0.099 0.000 2.394 196 V HA 0.186 4.337 4.120 0.052 0.000 0.282 196 V C 0.289 176.400 176.094 0.028 0.000 1.031 196 V CA -0.883 61.455 62.300 0.063 0.000 0.881 196 V CB 1.561 33.421 31.823 0.061 0.000 0.982 196 V HN 0.272 nan 8.190 nan 0.000 0.451 197 N N 4.955 123.656 118.700 0.001 0.000 2.401 197 N HA 0.245 5.016 4.740 0.052 0.000 0.255 197 N C -0.875 174.595 175.510 -0.068 0.000 1.110 197 N CA -0.052 52.982 53.050 -0.028 0.000 0.949 197 N CB 1.075 39.542 38.487 -0.033 0.000 1.110 197 N HN 0.392 nan 8.380 nan 0.000 0.490 198 V N 3.813 123.687 119.914 -0.068 0.000 2.398 198 V HA 0.410 4.561 4.120 0.052 0.000 0.286 198 V C -0.190 175.827 176.094 -0.127 0.000 1.026 198 V CA -0.668 61.573 62.300 -0.098 0.000 0.868 198 V CB 1.250 33.038 31.823 -0.058 0.000 0.982 198 V HN 0.619 nan 8.190 nan 0.000 0.443 199 Q N 2.413 122.085 119.800 -0.213 0.000 2.394 199 Q HA 0.507 4.878 4.340 0.052 0.000 0.273 199 Q C -1.426 174.562 176.000 -0.020 0.000 1.089 199 Q CA -0.754 54.948 55.803 -0.169 0.000 0.812 199 Q CB 2.889 31.423 28.738 -0.340 0.000 1.353 199 Q HN 0.698 nan 8.270 nan 0.000 0.438 200 D N 1.666 122.115 120.400 0.082 0.000 2.193 200 D HA 0.598 5.269 4.640 0.052 0.000 0.249 200 D C -0.265 176.218 176.300 0.305 0.000 1.034 200 D CA -0.325 53.797 54.000 0.203 0.000 0.902 200 D CB 1.957 42.847 40.800 0.149 0.000 1.182 200 D HN 0.388 nan 8.370 nan 0.000 0.436 201 I N 1.040 121.826 120.570 0.360 0.000 2.680 201 I HA 0.266 4.467 4.170 0.052 0.000 0.291 201 I C -0.947 175.145 176.117 -0.041 0.000 1.244 201 I CA -0.754 60.676 61.300 0.217 0.000 1.042 201 I CB 1.515 39.687 38.000 0.286 0.000 1.277 201 I HN 0.253 nan 8.210 nan 0.000 0.423 202 I N 7.509 127.983 120.570 -0.161 0.000 2.618 202 I HA -0.010 4.191 4.170 0.052 0.000 0.284 202 I C 1.394 177.408 176.117 -0.172 0.000 1.146 202 I CA 0.277 61.374 61.300 -0.338 0.000 1.425 202 I CB 1.450 39.343 38.000 -0.179 0.000 1.383 202 I HN 0.542 nan 8.210 nan 0.000 0.562 203 V N 6.353 126.160 119.914 -0.179 0.000 2.380 203 V HA -0.307 3.844 4.120 0.052 0.000 0.251 203 V C 1.837 177.882 176.094 -0.082 0.000 1.063 203 V CA 2.400 64.639 62.300 -0.102 0.000 1.055 203 V CB -0.388 31.383 31.823 -0.086 0.000 0.657 203 V HN 0.839 nan 8.190 nan 0.000 0.455 204 D N -0.107 120.249 120.400 -0.072 0.000 2.123 204 D HA -0.159 4.512 4.640 0.052 0.000 0.196 204 D C 1.966 178.245 176.300 -0.035 0.000 0.992 204 D CA 1.600 55.570 54.000 -0.049 0.000 0.833 204 D CB -0.345 40.431 40.800 -0.039 0.000 0.954 204 D HN 0.525 nan 8.370 nan 0.000 0.455 205 N N 0.546 119.231 118.700 -0.026 0.000 2.188 205 N HA -0.117 4.654 4.740 0.052 0.000 0.184 205 N C 2.046 177.569 175.510 0.021 0.000 1.018 205 N CA 0.347 53.401 53.050 0.007 0.000 0.858 205 N CB -0.561 37.940 38.487 0.024 0.000 0.989 205 N HN 0.227 nan 8.380 nan 0.000 0.426 206 C N 1.346 120.638 119.300 -0.014 0.000 2.432 206 C HA 0.006 4.497 4.460 0.052 0.000 0.277 206 C C 2.884 177.790 174.990 -0.139 0.000 1.249 206 C CA 1.176 60.146 59.018 -0.081 0.000 1.725 206 C CB -1.160 26.478 27.740 -0.170 0.000 2.028 206 C HN 0.470 nan 8.230 nan 0.000 0.477 207 A N 0.073 122.830 122.820 -0.105 0.000 1.883 207 A HA -0.237 4.114 4.320 0.052 0.000 0.217 207 A C 2.312 179.867 177.584 -0.047 0.000 1.186 207 A CA 2.199 54.182 52.037 -0.091 0.000 0.624 207 A CB -0.873 18.087 19.000 -0.067 0.000 0.822 207 A HN 0.732 nan 8.150 nan 0.000 0.444 208 M N -0.772 118.818 119.600 -0.016 0.000 2.086 208 M HA -0.238 4.273 4.480 0.052 0.000 0.261 208 M C 2.339 178.663 176.300 0.039 0.000 1.067 208 M CA 1.982 57.287 55.300 0.008 0.000 1.116 208 M CB -0.274 32.334 32.600 0.013 0.000 1.348 208 M HN 0.531 nan 8.290 nan 0.000 0.407 209 Q N 0.100 119.950 119.800 0.083 0.000 2.170 209 Q HA -0.158 4.213 4.340 0.052 0.000 0.203 209 Q C 2.047 178.180 176.000 0.222 0.000 0.976 209 Q CA 1.359 57.266 55.803 0.173 0.000 0.858 209 Q CB -0.231 28.687 28.738 0.301 0.000 0.907 209 Q HN 0.561 nan 8.270 nan 0.000 0.433 210 L N -0.130 121.158 121.223 0.108 0.000 2.131 210 L HA -0.180 4.191 4.340 0.052 0.000 0.210 210 L C 2.226 179.124 176.870 0.047 0.000 1.092 210 L CA 0.731 55.594 54.840 0.038 0.000 0.759 210 L CB -0.234 41.733 42.059 -0.154 0.000 0.903 210 L HN 0.093 nan 8.230 nan 0.000 0.435 211 V N -0.775 119.155 119.914 0.027 0.000 2.488 211 V HA -0.208 3.943 4.120 0.052 0.000 0.246 211 V C 2.200 178.314 176.094 0.033 0.000 1.046 211 V CA 1.552 63.864 62.300 0.020 0.000 1.053 211 V CB -0.168 31.659 31.823 0.007 0.000 0.679 211 V HN 0.389 nan 8.190 nan 0.000 0.458 212 M N -0.893 118.733 119.600 0.044 0.000 2.325 212 M HA 0.142 4.653 4.480 0.052 0.000 0.265 212 M C 0.835 177.160 176.300 0.042 0.000 1.094 212 M CA 1.239 56.562 55.300 0.038 0.000 1.161 212 M CB 0.267 32.887 32.600 0.033 0.000 1.358 212 M HN 0.066 nan 8.290 nan 0.000 0.446 213 R N 0.173 120.713 120.500 0.067 0.000 2.655 213 R HA 0.195 4.566 4.340 0.052 0.000 0.261 213 R C -2.100 174.258 176.300 0.097 0.000 1.624 213 R CA -0.993 55.136 56.100 0.048 0.000 1.655 213 R CB 0.769 31.069 30.300 0.000 0.000 1.356 213 R HN -0.005 nan 8.270 nan 0.000 0.684 214 P HA -0.227 nan 4.420 nan 0.000 0.221 214 P C 0.544 177.949 177.300 0.176 0.000 1.145 214 P CA 1.260 64.487 63.100 0.212 0.000 0.795 214 P CB 0.426 32.197 31.700 0.118 0.000 0.775 215 E N 1.467 121.709 120.200 0.069 0.000 2.409 215 E HA -0.180 4.201 4.350 0.052 0.000 0.198 215 E C 1.730 178.311 176.600 -0.032 0.000 1.024 215 E CA 0.757 57.175 56.400 0.030 0.000 0.861 215 E CB -0.880 28.828 29.700 0.012 0.000 0.788 215 E HN 0.456 nan 8.360 nan 0.000 0.521 216 R N -0.007 120.401 120.500 -0.154 0.000 2.276 216 R HA 0.133 4.504 4.340 0.052 0.000 0.203 216 R C 0.243 176.266 176.300 -0.462 0.000 1.017 216 R CA 0.268 56.154 56.100 -0.357 0.000 1.010 216 R CB -0.348 29.607 30.300 -0.574 0.000 0.900 216 R HN -0.030 nan 8.270 nan 0.000 0.469 217 F N -0.266 119.674 119.950 -0.017 0.000 2.432 217 F HA 0.367 4.926 4.527 0.053 0.000 0.329 217 F C 0.675 176.505 175.800 0.050 0.000 1.076 217 F CA -1.035 56.967 58.000 0.003 0.000 1.018 217 F CB 1.818 40.773 39.000 -0.076 0.000 1.201 217 F HN -0.135 nan 8.300 nan 0.000 0.489 218 D N 0.024 120.597 120.400 0.287 0.000 3.106 218 D HA 0.237 4.908 4.640 0.052 0.000 0.216 218 D C -0.953 175.444 176.300 0.163 0.000 1.540 218 D CA 0.509 54.614 54.000 0.175 0.000 1.389 218 D CB 0.575 41.452 40.800 0.127 0.000 1.080 218 D HN 0.107 nan 8.370 nan 0.000 0.270 219 V N 2.018 122.031 119.914 0.165 0.000 2.435 219 V HA 0.481 4.632 4.120 0.052 0.000 0.290 219 V C -0.245 175.949 176.094 0.167 0.000 1.030 219 V CA -0.552 61.823 62.300 0.125 0.000 0.881 219 V CB 1.626 33.494 31.823 0.076 0.000 0.983 219 V HN 0.203 nan 8.190 nan 0.000 0.445 220 I N 4.593 125.233 120.570 0.118 0.000 2.466 220 I HA 0.516 4.717 4.170 0.052 0.000 0.289 220 I C -0.733 175.443 176.117 0.099 0.000 1.026 220 I CA -0.792 60.580 61.300 0.120 0.000 1.078 220 I CB 2.149 40.154 38.000 0.009 0.000 1.249 220 I HN 0.385 nan 8.210 nan 0.000 0.429 221 V N 5.978 125.978 119.914 0.143 0.000 2.555 221 V HA 0.739 4.890 4.120 0.052 0.000 0.302 221 V C -0.412 175.852 176.094 0.283 0.000 1.038 221 V CA 0.258 62.666 62.300 0.180 0.000 0.887 221 V CB 2.016 33.940 31.823 0.169 0.000 0.991 221 V HN 0.900 nan 8.190 nan 0.000 0.434 222 T N 3.255 117.944 114.554 0.224 0.000 2.671 222 T HA 0.591 4.973 4.350 0.052 0.000 0.300 222 T C -0.162 174.398 174.700 -0.233 0.000 1.238 222 T CA 0.299 62.452 62.100 0.088 0.000 1.020 222 T CB 1.742 70.615 68.868 0.008 0.000 1.503 222 T HN 1.026 nan 8.240 nan 0.000 0.497 223 T N 0.338 114.599 114.554 -0.487 0.000 2.849 223 T HA 0.390 4.771 4.350 0.052 0.000 0.276 223 T C 1.376 175.943 174.700 -0.222 0.000 0.971 223 T CA -0.503 61.303 62.100 -0.491 0.000 0.949 223 T CB 0.418 68.932 68.868 -0.589 0.000 1.093 223 T HN 0.597 nan 8.240 nan 0.000 0.545 224 N N -0.003 118.598 118.700 -0.166 0.000 2.029 224 N HA -0.175 4.597 4.740 0.052 0.000 0.176 224 N C 1.751 177.210 175.510 -0.084 0.000 0.930 224 N CA 1.829 54.820 53.050 -0.097 0.000 0.884 224 N CB -0.683 37.762 38.487 -0.071 0.000 1.015 224 N HN 0.541 nan 8.380 nan 0.000 0.848 225 L N 1.147 122.324 121.223 -0.076 0.000 2.265 225 L HA -0.083 4.288 4.340 0.052 0.000 0.215 225 L C 2.434 179.264 176.870 -0.067 0.000 1.117 225 L CA 0.842 55.644 54.840 -0.064 0.000 0.782 225 L CB -1.393 40.633 42.059 -0.055 0.000 0.914 225 L HN 0.344 nan 8.230 nan 0.000 0.441 226 L N -0.777 120.397 121.223 -0.083 0.000 2.072 226 L HA -0.053 4.318 4.340 0.052 0.000 0.205 226 L C 2.656 179.482 176.870 -0.073 0.000 1.079 226 L CA 1.121 55.914 54.840 -0.079 0.000 0.752 226 L CB -1.091 40.915 42.059 -0.089 0.000 0.906 226 L HN 0.295 nan 8.230 nan 0.000 0.436 227 G N -0.002 108.753 108.800 -0.074 0.000 2.440 227 G HA2 -0.258 3.733 3.960 0.052 0.000 0.218 227 G HA3 -0.258 3.733 3.960 0.052 0.000 0.218 227 G C 1.134 176.000 174.900 -0.056 0.000 1.154 227 G CA 0.897 45.961 45.100 -0.060 0.000 0.767 227 G HN 0.310 nan 8.290 nan 0.000 0.552 228 D N 0.439 120.807 120.400 -0.054 0.000 2.103 228 D HA -0.161 4.510 4.640 0.052 0.000 0.190 228 D C 2.342 178.614 176.300 -0.046 0.000 0.997 228 D CA 1.112 55.084 54.000 -0.046 0.000 0.833 228 D CB -0.260 40.514 40.800 -0.044 0.000 0.961 228 D HN 0.388 nan 8.370 nan 0.000 0.447 229 I N 0.597 121.137 120.570 -0.049 0.000 2.315 229 I HA -0.212 3.989 4.170 0.052 0.000 0.248 229 I C 2.296 178.379 176.117 -0.057 0.000 1.117 229 I CA 0.764 62.035 61.300 -0.049 0.000 1.404 229 I CB 0.063 38.034 38.000 -0.048 0.000 1.071 229 I HN -0.056 nan 8.210 nan 0.000 0.419 230 L N -0.204 120.977 121.223 -0.070 0.000 2.083 230 L HA -0.185 4.186 4.340 0.052 0.000 0.209 230 L C 2.599 179.422 176.870 -0.079 0.000 1.083 230 L CA 1.268 56.054 54.840 -0.090 0.000 0.752 230 L CB -0.634 41.356 42.059 -0.114 0.000 0.899 230 L HN 0.193 nan 8.230 nan 0.000 0.433 231 S N -0.361 115.303 115.700 -0.060 0.000 2.368 231 S HA -0.175 4.326 4.470 0.052 0.000 0.224 231 S C 1.487 176.066 174.600 -0.036 0.000 1.029 231 S CA 1.350 59.523 58.200 -0.046 0.000 0.988 231 S CB -0.214 62.964 63.200 -0.036 0.000 0.838 231 S HN 0.413 nan 8.310 nan 0.000 0.462 232 D N 1.277 121.656 120.400 -0.035 0.000 2.178 232 D HA -0.001 4.670 4.640 0.052 0.000 0.202 232 D C 1.827 178.110 176.300 -0.028 0.000 0.974 232 D CA 0.346 54.330 54.000 -0.026 0.000 0.841 232 D CB -0.273 40.512 40.800 -0.025 0.000 0.953 232 D HN 0.251 nan 8.370 nan 0.000 0.478 233 L N 0.221 121.421 121.223 -0.038 0.000 2.017 233 L HA -0.151 4.220 4.340 0.052 0.000 0.208 233 L C 2.119 178.968 176.870 -0.035 0.000 1.073 233 L CA 1.537 56.354 54.840 -0.039 0.000 0.745 233 L CB -0.234 41.792 42.059 -0.055 0.000 0.894 233 L HN 0.008 nan 8.230 nan 0.000 0.432 234 A N -0.058 122.735 122.820 -0.044 0.000 1.902 234 A HA -0.185 4.166 4.320 0.052 0.000 0.217 234 A C 2.436 180.011 177.584 -0.016 0.000 1.181 234 A CA 1.716 53.732 52.037 -0.035 0.000 0.623 234 A CB -0.977 17.997 19.000 -0.045 0.000 0.818 234 A HN 0.614 nan 8.150 nan 0.000 0.443 235 A N -0.451 122.361 122.820 -0.014 0.000 1.933 235 A HA 0.097 4.449 4.320 0.052 0.000 0.218 235 A C 2.404 179.987 177.584 -0.002 0.000 1.175 235 A CA 1.922 53.956 52.037 -0.004 0.000 0.628 235 A CB -1.390 17.608 19.000 -0.004 0.000 0.814 235 A HN 0.765 nan 8.150 nan 0.000 0.444 236 G N -0.077 108.719 108.800 -0.007 0.000 2.442 236 G HA2 -0.194 3.797 3.960 0.052 0.000 0.219 236 G HA3 -0.194 3.797 3.960 0.052 0.000 0.219 236 G C 1.509 176.408 174.900 -0.001 0.000 1.141 236 G CA 1.060 46.157 45.100 -0.005 0.000 0.763 236 G HN 0.460 nan 8.290 nan 0.000 0.554 237 L N 0.606 121.829 121.223 -0.000 0.000 2.131 237 L HA -0.045 4.326 4.340 0.052 0.000 0.210 237 L C 2.476 179.352 176.870 0.010 0.000 1.092 237 L CA 0.913 55.756 54.840 0.006 0.000 0.759 237 L CB -0.257 41.807 42.059 0.008 0.000 0.903 237 L HN 0.287 nan 8.230 nan 0.000 0.435 238 V N -3.779 116.141 119.914 0.010 0.000 3.342 238 V HA 0.554 4.705 4.120 0.052 0.000 0.322 238 V C 1.120 177.222 176.094 0.013 0.000 1.370 238 V CA 0.323 62.631 62.300 0.014 0.000 1.170 238 V CB -0.162 31.672 31.823 0.017 0.000 1.101 238 V HN 0.473 nan 8.190 nan 0.000 0.442 239 G N -1.586 107.220 108.800 0.009 0.000 2.201 239 G HA2 0.291 4.282 3.960 0.052 0.000 0.212 239 G HA3 0.291 4.282 3.960 0.052 0.000 0.212 239 G C 1.001 175.905 174.900 0.006 0.000 0.994 239 G CA -0.003 45.102 45.100 0.008 0.000 0.644 239 G HN 2.230 nan 8.290 nan 0.000 0.508 240 G N -1.304 107.500 108.800 0.007 0.000 2.318 240 G HA2 0.208 4.199 3.960 0.052 0.000 0.367 240 G HA3 0.208 4.199 3.960 0.052 0.000 0.367 240 G C 0.283 175.192 174.900 0.014 0.000 1.260 240 G CA -0.101 45.004 45.100 0.008 0.000 1.055 240 G HN 1.016 nan 8.290 nan 0.000 0.484 241 L N 1.475 122.711 121.223 0.021 0.000 2.640 241 L HA 0.308 4.679 4.340 0.052 0.000 0.230 241 L C 2.702 179.613 176.870 0.068 0.000 1.123 241 L CA 0.844 55.705 54.840 0.034 0.000 0.900 241 L CB 0.101 42.180 42.059 0.032 0.000 1.146 241 L HN 0.795 nan 8.230 nan 0.000 0.484 242 G N 0.729 109.566 108.800 0.062 0.000 2.462 242 G HA2 -0.165 3.826 3.960 0.052 0.000 0.220 242 G HA3 -0.165 3.826 3.960 0.052 0.000 0.220 242 G C 1.325 176.306 174.900 0.134 0.000 1.121 242 G CA 0.589 45.743 45.100 0.091 0.000 0.758 242 G HN 0.347 nan 8.290 nan 0.000 0.559 243 L N 0.221 121.488 121.223 0.074 0.000 2.808 243 L HA 0.442 4.813 4.340 0.052 0.000 0.246 243 L C 1.113 178.009 176.870 0.044 0.000 1.153 243 L CA -0.473 54.404 54.840 0.062 0.000 0.956 243 L CB 0.414 42.497 42.059 0.039 0.000 1.270 243 L HN 0.147 nan 8.230 nan 0.000 0.528 244 A N 2.266 125.104 122.820 0.031 0.000 2.362 244 A HA 0.583 4.934 4.320 0.052 0.000 0.276 244 A C -2.309 175.261 177.584 -0.023 0.000 1.153 244 A CA -1.016 51.025 52.037 0.007 0.000 0.813 244 A CB -0.029 18.975 19.000 0.006 0.000 1.081 244 A HN -0.074 nan 8.150 nan 0.000 0.507 245 P HA 0.577 nan 4.420 nan 0.000 0.285 245 P C -0.632 176.685 177.300 0.029 0.000 1.285 245 P CA -0.394 62.711 63.100 0.009 0.000 0.854 245 P CB 1.885 33.604 31.700 0.033 0.000 1.180 246 S N -1.636 114.102 115.700 0.063 0.000 2.587 246 S HA 0.808 5.309 4.470 0.052 0.000 0.269 246 S C -0.797 173.854 174.600 0.086 0.000 1.154 246 S CA -0.704 57.528 58.200 0.053 0.000 0.824 246 S CB 1.155 64.353 63.200 -0.003 0.000 1.118 246 S HN 0.712 nan 8.310 nan 0.000 0.462 247 G N 0.058 108.843 108.800 -0.024 0.000 2.660 247 G HA2 0.665 4.656 3.960 0.052 0.000 0.294 247 G HA3 0.665 4.656 3.960 0.052 0.000 0.294 247 G C -1.993 172.679 174.900 -0.379 0.000 1.369 247 G CA -0.958 43.954 45.100 -0.314 0.000 0.912 247 G HN 0.722 nan 8.290 nan 0.000 0.479 248 N N 0.061 118.414 118.700 -0.578 0.000 2.540 248 N HA 0.472 5.243 4.740 0.052 0.000 0.275 248 N C -0.939 174.234 175.510 -0.563 0.000 1.053 248 N CA -0.390 52.398 53.050 -0.437 0.000 0.876 248 N CB 2.108 40.390 38.487 -0.341 0.000 1.284 248 N HN 0.369 nan 8.380 nan 0.000 0.518 249 I N 1.007 121.270 120.570 -0.512 0.000 2.404 249 I HA 0.627 4.828 4.170 0.052 0.000 0.293 249 I C 0.920 176.686 176.117 -0.585 0.000 0.992 249 I CA -0.735 60.246 61.300 -0.533 0.000 1.149 249 I CB 1.767 39.519 38.000 -0.413 0.000 1.315 249 I HN 0.459 nan 8.210 nan 0.000 0.446 250 G N 2.939 111.476 108.800 -0.438 0.000 2.938 250 G HA2 0.222 4.213 3.960 0.052 0.000 0.258 250 G HA3 0.222 4.213 3.960 0.052 0.000 0.258 250 G C 0.108 174.910 174.900 -0.163 0.000 1.356 250 G CA -0.236 44.622 45.100 -0.403 0.000 1.052 250 G HN 0.556 nan 8.290 nan 0.000 0.550 251 D N -0.697 119.737 120.400 0.056 0.000 2.277 251 D HA -0.036 4.635 4.640 0.052 0.000 0.208 251 D C 2.333 178.700 176.300 0.111 0.000 0.962 251 D CA 1.874 55.959 54.000 0.141 0.000 0.865 251 D CB 0.300 41.212 40.800 0.187 0.000 0.939 251 D HN 0.450 nan 8.370 nan 0.000 0.510 252 T N -4.266 110.339 114.554 0.085 0.000 2.955 252 T HA 0.164 4.545 4.350 0.052 0.000 0.251 252 T C 0.877 175.656 174.700 0.131 0.000 1.002 252 T CA -0.070 62.087 62.100 0.095 0.000 0.970 252 T CB 1.355 70.258 68.868 0.057 0.000 1.091 252 T HN -0.064 nan 8.240 nan 0.000 0.495 253 T N 0.216 114.830 114.554 0.100 0.000 2.665 253 T HA 0.718 5.099 4.350 0.052 0.000 0.303 253 T C -2.159 172.487 174.700 -0.090 0.000 1.334 253 T CA 0.044 62.215 62.100 0.117 0.000 1.011 253 T CB 1.380 70.288 68.868 0.066 0.000 1.573 253 T HN 0.717 nan 8.240 nan 0.000 0.492 254 A N 0.675 123.369 122.820 -0.211 0.000 2.604 254 A HA 0.748 5.099 4.320 0.052 0.000 0.295 254 A C -1.806 175.506 177.584 -0.453 0.000 1.067 254 A CA -0.497 51.211 52.037 -0.549 0.000 0.683 254 A CB 1.615 19.923 19.000 -1.153 0.000 1.281 254 A HN 0.775 nan 8.150 nan 0.000 0.407 255 V N 1.351 120.896 119.914 -0.615 0.000 2.487 255 V HA 0.645 4.796 4.120 0.052 0.000 0.298 255 V C -1.208 174.515 176.094 -0.619 0.000 1.028 255 V CA -0.269 61.803 62.300 -0.380 0.000 0.860 255 V CB 1.101 32.784 31.823 -0.233 0.000 0.991 255 V HN 0.692 nan 8.190 nan 0.000 0.427 256 F N 3.654 123.583 119.950 -0.035 0.000 2.522 256 F HA 0.862 5.421 4.527 0.053 0.000 0.324 256 F C 0.267 176.097 175.800 0.048 0.000 1.077 256 F CA -0.468 57.520 58.000 -0.020 0.000 0.944 256 F CB 2.051 41.036 39.000 -0.026 0.000 1.175 256 F HN 0.594 nan 8.300 nan 0.000 0.468 257 E N 0.885 121.198 120.200 0.189 0.000 2.396 257 E HA 0.397 4.778 4.350 0.052 0.000 0.280 257 E C -3.484 173.135 176.600 0.031 0.000 1.065 257 E CA -2.359 54.130 56.400 0.148 0.000 0.831 257 E CB 1.483 31.347 29.700 0.274 0.000 1.272 257 E HN 0.119 nan 8.360 nan 0.000 0.443 258 P HA 0.126 nan 4.420 nan 0.000 0.272 258 P C 0.840 178.006 177.300 -0.224 0.000 1.223 258 P CA -0.279 62.632 63.100 -0.314 0.000 0.784 258 P CB 0.796 31.997 31.700 -0.830 0.000 0.923 259 V N 0.708 120.508 119.914 -0.191 0.000 2.788 259 V HA -0.088 4.063 4.120 0.052 0.000 0.251 259 V C 1.270 177.353 176.094 -0.020 0.000 1.068 259 V CA 0.894 63.154 62.300 -0.066 0.000 1.090 259 V CB -1.604 30.203 31.823 -0.027 0.000 0.710 259 V HN 0.659 nan 8.190 nan 0.000 0.467 260 H N 0.370 119.450 119.070 0.017 0.000 2.871 260 H HA 0.330 4.917 4.556 0.052 0.000 0.355 260 H C 0.665 175.999 175.328 0.011 0.000 1.092 260 H CA 0.045 56.096 56.048 0.004 0.000 1.420 260 H CB 0.793 30.548 29.762 -0.012 0.000 1.400 260 H HN 0.202 nan 8.280 nan 0.000 0.604 261 G N 0.351 109.276 108.800 0.208 0.000 2.553 261 G HA2 0.066 4.057 3.960 0.052 0.000 0.278 261 G HA3 0.066 4.057 3.960 0.052 0.000 0.278 261 G C 0.974 175.946 174.900 0.121 0.000 1.349 261 G CA -0.135 45.047 45.100 0.137 0.000 1.037 261 G HN 0.754 nan 8.290 nan 0.000 0.508 262 S N -1.351 114.388 115.700 0.064 0.000 2.561 262 S HA 0.274 4.775 4.470 0.052 0.000 0.225 262 S C 1.620 176.214 174.600 -0.011 0.000 0.977 262 S CA 1.074 59.288 58.200 0.024 0.000 0.926 262 S CB -0.324 62.897 63.200 0.034 0.000 0.769 262 S HN 2.131 nan 8.310 nan 0.000 0.533 263 A N 2.192 124.998 122.820 -0.022 0.000 2.261 263 A HA -0.111 4.240 4.320 0.052 0.000 0.282 263 A C -0.702 176.867 177.584 -0.024 0.000 1.403 263 A CA 0.664 52.676 52.037 -0.041 0.000 0.753 263 A CB -2.013 16.937 19.000 -0.084 0.000 1.125 263 A HN 0.508 nan 8.150 nan 0.000 0.358 264 P HA -0.171 nan 4.420 nan 0.000 0.216 264 P C 0.886 178.189 177.300 0.006 0.000 1.154 264 P CA 1.693 64.799 63.100 0.010 0.000 0.865 264 P CB 0.043 31.747 31.700 0.007 0.000 0.789 265 D N -1.018 119.377 120.400 -0.009 0.000 2.350 265 D HA -0.074 4.597 4.640 0.052 0.000 0.216 265 D C 1.597 177.890 176.300 -0.012 0.000 0.968 265 D CA 0.883 54.877 54.000 -0.010 0.000 0.894 265 D CB -0.282 40.509 40.800 -0.016 0.000 0.909 265 D HN 0.399 nan 8.370 nan 0.000 0.520 266 I N -3.558 117.001 120.570 -0.018 0.000 4.154 266 I HA 0.403 4.604 4.170 0.052 0.000 0.334 266 I C 0.561 176.669 176.117 -0.015 0.000 1.371 266 I CA -0.573 60.714 61.300 -0.023 0.000 1.110 266 I CB 0.365 38.340 38.000 -0.040 0.000 1.085 266 I HN -0.280 nan 8.210 nan 0.000 0.398 267 A N 1.669 124.489 122.820 -0.001 0.000 2.511 267 A HA 0.459 4.810 4.320 0.052 0.000 0.242 267 A C 1.575 179.171 177.584 0.021 0.000 1.069 267 A CA 0.817 52.866 52.037 0.020 0.000 0.763 267 A CB -0.481 18.551 19.000 0.053 0.000 1.001 267 A HN 1.183 nan 8.150 nan 0.000 0.498 268 G N 1.617 110.431 108.800 0.023 0.000 2.199 268 G HA2 -0.283 3.708 3.960 0.052 0.000 0.254 268 G HA3 -0.283 3.708 3.960 0.052 0.000 0.254 268 G C 0.872 175.773 174.900 0.002 0.000 0.982 268 G CA 0.816 45.924 45.100 0.013 0.000 0.632 268 G HN 0.790 nan 8.290 nan 0.000 0.529 269 K N 0.497 120.895 120.400 -0.003 0.000 2.459 269 K HA 0.363 4.714 4.320 0.052 0.000 0.193 269 K C 1.796 178.390 176.600 -0.009 0.000 1.030 269 K CA 0.522 56.804 56.287 -0.008 0.000 1.026 269 K CB 0.012 32.504 32.500 -0.013 0.000 0.809 269 K HN 1.315 nan 8.250 nan 0.000 0.504 270 G N 2.657 111.453 108.800 -0.007 0.000 2.221 270 G HA2 -0.239 3.753 3.960 0.052 0.000 0.265 270 G HA3 -0.239 3.753 3.960 0.052 0.000 0.265 270 G C 0.516 175.409 174.900 -0.013 0.000 1.041 270 G CA 0.700 45.797 45.100 -0.005 0.000 0.807 270 G HN 0.537 nan 8.290 nan 0.000 0.502 271 I N -3.443 117.110 120.570 -0.029 0.000 4.240 271 I HA 0.751 4.952 4.170 0.052 0.000 0.331 271 I C 1.207 177.276 176.117 -0.080 0.000 1.381 271 I CA 0.049 61.322 61.300 -0.044 0.000 1.136 271 I CB 0.458 38.433 38.000 -0.042 0.000 1.137 271 I HN 0.376 nan 8.210 nan 0.000 0.411 272 A N 2.096 124.866 122.820 -0.084 0.000 2.498 272 A HA 0.117 4.468 4.320 0.052 0.000 0.239 272 A C 0.007 177.495 177.584 -0.161 0.000 1.068 272 A CA 0.061 52.020 52.037 -0.130 0.000 0.766 272 A CB -0.227 18.703 19.000 -0.117 0.000 1.003 272 A HN 0.644 nan 8.150 nan 0.000 0.497 273 N N 2.774 121.341 118.700 -0.222 0.000 2.411 273 N HA 0.262 5.033 4.740 0.052 0.000 0.259 273 N C -1.654 173.742 175.510 -0.189 0.000 1.103 273 N CA -1.667 51.197 53.050 -0.311 0.000 0.954 273 N CB 0.965 39.264 38.487 -0.314 0.000 1.085 273 N HN 0.416 nan 8.380 nan 0.000 0.485 274 P HA 0.025 nan 4.420 nan 0.000 0.249 274 P C 0.747 178.096 177.300 0.082 0.000 1.229 274 P CA 0.328 63.442 63.100 0.024 0.000 0.788 274 P CB 0.377 32.136 31.700 0.097 0.000 1.072 275 T N 0.982 115.545 114.554 0.014 0.000 2.624 275 T HA -0.210 4.171 4.350 0.052 0.000 0.268 275 T C 2.024 176.780 174.700 0.093 0.000 1.041 275 T CA 2.284 64.448 62.100 0.106 0.000 1.159 275 T CB -0.799 68.096 68.868 0.045 0.000 0.863 275 T HN 0.141 nan 8.240 nan 0.000 0.434 276 A N 1.313 124.187 122.820 0.091 0.000 1.908 276 A HA 0.072 4.423 4.320 0.052 0.000 0.218 276 A C 2.634 180.219 177.584 0.002 0.000 1.181 276 A CA 2.086 54.139 52.037 0.028 0.000 0.627 276 A CB -1.123 17.840 19.000 -0.062 0.000 0.818 276 A HN 0.546 nan 8.150 nan 0.000 0.445 277 A N -0.310 122.531 122.820 0.034 0.000 1.898 277 A HA -0.019 4.332 4.320 0.052 0.000 0.216 277 A C 2.109 179.719 177.584 0.042 0.000 1.181 277 A CA 1.435 53.488 52.037 0.027 0.000 0.620 277 A CB -0.554 18.470 19.000 0.041 0.000 0.819 277 A HN 0.494 nan 8.150 nan 0.000 0.442 278 I N -0.339 120.269 120.570 0.064 0.000 2.252 278 I HA -0.227 3.974 4.170 0.052 0.000 0.245 278 I C 2.221 178.361 176.117 0.038 0.000 1.102 278 I CA 0.996 62.333 61.300 0.061 0.000 1.385 278 I CB -0.248 37.813 38.000 0.101 0.000 1.064 278 I HN 0.263 nan 8.210 nan 0.000 0.414 279 L N -0.314 120.934 121.223 0.042 0.000 2.201 279 L HA -0.137 4.234 4.340 0.052 0.000 0.212 279 L C 2.535 179.405 176.870 0.001 0.000 1.105 279 L CA 0.838 55.691 54.840 0.023 0.000 0.775 279 L CB -0.417 41.663 42.059 0.035 0.000 0.913 279 L HN 0.175 nan 8.230 nan 0.000 0.440 280 S N -0.056 115.652 115.700 0.015 0.000 2.406 280 S HA -0.070 4.431 4.470 0.052 0.000 0.228 280 S C 2.185 176.750 174.600 -0.058 0.000 1.020 280 S CA 1.018 59.238 58.200 0.032 0.000 0.965 280 S CB -0.073 63.180 63.200 0.088 0.000 0.798 280 S HN 0.488 nan 8.310 nan 0.000 0.488 281 A N 1.440 124.239 122.820 -0.035 0.000 1.969 281 A HA 0.212 4.563 4.320 0.052 0.000 0.218 281 A C 2.287 179.790 177.584 -0.134 0.000 1.169 281 A CA 1.469 53.468 52.037 -0.063 0.000 0.635 281 A CB -0.837 18.167 19.000 0.007 0.000 0.810 281 A HN 0.489 nan 8.150 nan 0.000 0.445 282 A N -0.517 122.243 122.820 -0.099 0.000 1.898 282 A HA -0.066 4.285 4.320 0.052 0.000 0.216 282 A C 2.224 179.703 177.584 -0.174 0.000 1.181 282 A CA 1.634 53.609 52.037 -0.103 0.000 0.620 282 A CB -0.509 18.462 19.000 -0.048 0.000 0.819 282 A HN 0.504 nan 8.150 nan 0.000 0.442 283 M N -1.375 118.095 119.600 -0.218 0.000 2.117 283 M HA -0.159 4.352 4.480 0.052 0.000 0.262 283 M C 2.449 178.335 176.300 -0.689 0.000 1.065 283 M CA 2.059 57.181 55.300 -0.298 0.000 1.114 283 M CB -0.340 32.165 32.600 -0.159 0.000 1.361 283 M HN 0.635 nan 8.290 nan 0.000 0.408 284 M N 0.467 119.442 119.600 -1.041 0.000 2.117 284 M HA -0.215 4.296 4.480 0.052 0.000 0.262 284 M C 1.904 177.970 176.300 -0.389 0.000 1.065 284 M CA 1.685 56.324 55.300 -1.103 0.000 1.114 284 M CB -0.064 32.136 32.600 -0.668 0.000 1.361 284 M HN 0.243 nan 8.290 nan 0.000 0.408 285 L N -0.077 120.970 121.223 -0.293 0.000 2.046 285 L HA -0.252 4.119 4.340 0.052 0.000 0.208 285 L C 2.396 179.157 176.870 -0.181 0.000 1.077 285 L CA 1.419 56.120 54.840 -0.232 0.000 0.747 285 L CB -1.052 40.903 42.059 -0.173 0.000 0.896 285 L HN 0.422 nan 8.230 nan 0.000 0.432 286 D N -0.218 120.099 120.400 -0.138 0.000 2.092 286 D HA -0.293 4.378 4.640 0.052 0.000 0.193 286 D C 2.089 178.375 176.300 -0.024 0.000 0.994 286 D CA 1.532 55.492 54.000 -0.067 0.000 0.828 286 D CB -0.113 40.666 40.800 -0.036 0.000 0.963 286 D HN 0.347 nan 8.370 nan 0.000 0.450 287 Y N 1.229 121.457 120.300 -0.120 0.000 2.207 287 Y HA -0.128 4.453 4.550 0.052 0.000 0.287 287 Y C 2.108 177.998 175.900 -0.017 0.000 1.156 287 Y CA 1.419 59.516 58.100 -0.005 0.000 1.182 287 Y CB -0.449 38.091 38.460 0.133 0.000 0.979 287 Y HN -0.007 nan 8.280 nan 0.000 0.521 288 L N -0.348 120.740 121.223 -0.225 0.000 2.552 288 L HA 0.100 4.471 4.340 0.052 0.000 0.227 288 L C 1.808 178.534 176.870 -0.240 0.000 1.146 288 L CA 0.882 55.522 54.840 -0.333 0.000 0.858 288 L CB -0.656 41.123 42.059 -0.467 0.000 0.969 288 L HN 0.580 nan 8.230 nan 0.000 0.451 289 G N -0.372 108.322 108.800 -0.176 0.000 2.159 289 G HA2 -0.200 3.791 3.960 0.052 0.000 0.227 289 G HA3 -0.200 3.791 3.960 0.052 0.000 0.227 289 G C 0.215 175.075 174.900 -0.067 0.000 0.986 289 G CA -0.370 44.676 45.100 -0.089 0.000 0.651 289 G HN 0.310 nan 8.290 nan 0.000 0.523 290 E N 0.701 120.827 120.200 -0.123 0.000 2.427 290 E HA 0.256 4.637 4.350 0.052 0.000 0.259 290 E C 1.430 177.986 176.600 -0.074 0.000 1.267 290 E CA -0.340 56.004 56.400 -0.094 0.000 1.425 290 E CB 0.358 29.961 29.700 -0.162 0.000 1.482 290 E HN 0.557 nan 8.360 nan 0.000 0.460 291 K N 0.512 120.884 120.400 -0.047 0.000 2.097 291 K HA -0.129 4.222 4.320 0.052 0.000 0.206 291 K C 1.490 178.075 176.600 -0.024 0.000 1.049 291 K CA 0.884 57.151 56.287 -0.033 0.000 0.933 291 K CB 0.343 32.834 32.500 -0.016 0.000 0.717 291 K HN 0.103 nan 8.250 nan 0.000 0.442 292 E N 0.648 120.837 120.200 -0.018 0.000 2.072 292 E HA -0.136 4.245 4.350 0.052 0.000 0.191 292 E C 2.093 178.683 176.600 -0.016 0.000 0.985 292 E CA 1.133 57.526 56.400 -0.012 0.000 0.801 292 E CB -0.216 29.480 29.700 -0.006 0.000 0.750 292 E HN 0.302 nan 8.360 nan 0.000 0.452 293 A N 1.654 124.459 122.820 -0.024 0.000 1.902 293 A HA -0.079 4.272 4.320 0.052 0.000 0.217 293 A C 2.441 180.006 177.584 -0.032 0.000 1.181 293 A CA 2.009 54.031 52.037 -0.025 0.000 0.623 293 A CB -0.580 18.400 19.000 -0.033 0.000 0.818 293 A HN 0.261 nan 8.150 nan 0.000 0.443 294 A N 0.025 122.818 122.820 -0.045 0.000 1.908 294 A HA -0.200 4.151 4.320 0.052 0.000 0.218 294 A C 2.105 179.673 177.584 -0.027 0.000 1.181 294 A CA 1.917 53.925 52.037 -0.048 0.000 0.627 294 A CB -0.460 18.504 19.000 -0.060 0.000 0.818 294 A HN 0.564 nan 8.150 nan 0.000 0.445 295 K N -0.689 119.700 120.400 -0.019 0.000 2.097 295 K HA -0.099 4.252 4.320 0.052 0.000 0.206 295 K C 2.291 178.887 176.600 -0.007 0.000 1.049 295 K CA 1.330 57.612 56.287 -0.009 0.000 0.933 295 K CB -0.176 32.321 32.500 -0.005 0.000 0.717 295 K HN 0.401 nan 8.250 nan 0.000 0.442 296 R N 0.494 120.988 120.500 -0.010 0.000 2.075 296 R HA -0.069 4.302 4.340 0.052 0.000 0.232 296 R C 2.323 178.617 176.300 -0.010 0.000 1.126 296 R CA 1.070 57.165 56.100 -0.009 0.000 0.963 296 R CB -0.447 29.848 30.300 -0.009 0.000 0.858 296 R HN 0.003 nan 8.270 nan 0.000 0.435 297 V N 1.394 121.301 119.914 -0.011 0.000 2.343 297 V HA -0.265 3.886 4.120 0.052 0.000 0.247 297 V C 2.354 178.447 176.094 -0.001 0.000 1.051 297 V CA 2.060 64.355 62.300 -0.008 0.000 1.036 297 V CB -0.478 31.339 31.823 -0.010 0.000 0.654 297 V HN 0.411 nan 8.190 nan 0.000 0.451 298 E N 0.215 120.415 120.200 -0.000 0.000 2.077 298 E HA -0.255 4.126 4.350 0.052 0.000 0.193 298 E C 2.249 178.855 176.600 0.010 0.000 0.989 298 E CA 1.391 57.797 56.400 0.010 0.000 0.800 298 E CB -0.074 29.631 29.700 0.008 0.000 0.746 298 E HN 0.565 nan 8.360 nan 0.000 0.452 299 K N 0.046 120.447 120.400 0.002 0.000 2.097 299 K HA -0.122 4.229 4.320 0.052 0.000 0.206 299 K C 2.155 178.750 176.600 -0.009 0.000 1.049 299 K CA 1.058 57.344 56.287 -0.000 0.000 0.933 299 K CB -0.133 32.365 32.500 -0.003 0.000 0.717 299 K HN 0.165 nan 8.250 nan 0.000 0.442 300 A N 0.950 123.760 122.820 -0.017 0.000 1.902 300 A HA -0.120 4.231 4.320 0.052 0.000 0.217 300 A C 2.361 179.914 177.584 -0.052 0.000 1.181 300 A CA 1.351 53.365 52.037 -0.039 0.000 0.623 300 A CB -0.642 18.332 19.000 -0.044 0.000 0.818 300 A HN 0.064 nan 8.150 nan 0.000 0.443 301 V N 0.696 120.600 119.914 -0.016 0.000 2.295 301 V HA -0.262 3.889 4.120 0.052 0.000 0.246 301 V C 2.218 178.337 176.094 0.040 0.000 1.049 301 V CA 2.393 64.707 62.300 0.023 0.000 1.024 301 V CB -0.832 31.040 31.823 0.082 0.000 0.648 301 V HN 0.499 nan 8.190 nan 0.000 0.447 302 D N -0.274 120.146 120.400 0.034 0.000 2.149 302 D HA -0.153 4.518 4.640 0.052 0.000 0.198 302 D C 1.933 178.245 176.300 0.020 0.000 0.990 302 D CA 1.099 55.121 54.000 0.037 0.000 0.839 302 D CB -0.303 40.513 40.800 0.027 0.000 0.948 302 D HN 0.325 nan 8.370 nan 0.000 0.460 303 L N 0.481 121.700 121.223 -0.006 0.000 2.046 303 L HA -0.132 4.239 4.340 0.052 0.000 0.208 303 L C 2.194 179.046 176.870 -0.031 0.000 1.077 303 L CA 1.342 56.171 54.840 -0.019 0.000 0.747 303 L CB -0.444 41.595 42.059 -0.033 0.000 0.896 303 L HN -0.112 nan 8.230 nan 0.000 0.432 304 V N -0.597 119.270 119.914 -0.077 0.000 2.453 304 V HA -0.257 3.894 4.120 0.052 0.000 0.247 304 V C 2.553 178.661 176.094 0.022 0.000 1.048 304 V CA 1.624 63.847 62.300 -0.130 0.000 1.049 304 V CB -0.510 31.050 31.823 -0.439 0.000 0.672 304 V HN 0.406 nan 8.190 nan 0.000 0.457 305 L N -0.032 121.256 121.223 0.109 0.000 2.042 305 L HA -0.237 4.135 4.340 0.052 0.000 0.210 305 L C 2.589 179.520 176.870 0.102 0.000 1.076 305 L CA 2.150 57.100 54.840 0.182 0.000 0.749 305 L CB -0.456 41.698 42.059 0.158 0.000 0.893 305 L HN 0.444 nan 8.230 nan 0.000 0.432 306 E N 0.399 120.635 120.200 0.059 0.000 2.072 306 E HA -0.163 4.218 4.350 0.052 0.000 0.190 306 E C 2.112 178.731 176.600 0.033 0.000 0.982 306 E CA 0.892 57.316 56.400 0.040 0.000 0.803 306 E CB 0.211 29.926 29.700 0.025 0.000 0.755 306 E HN 0.422 nan 8.360 nan 0.000 0.453 307 R N -0.353 120.160 120.500 0.022 0.000 2.334 307 R HA 0.298 4.669 4.340 0.052 0.000 0.212 307 R C 0.692 177.004 176.300 0.021 0.000 0.897 307 R CA 0.322 56.430 56.100 0.014 0.000 1.056 307 R CB 1.048 31.348 30.300 -0.000 0.000 1.046 307 R HN 0.191 nan 8.270 nan 0.000 0.513 308 G N 2.053 110.877 108.800 0.040 0.000 2.712 308 G HA2 -0.178 3.813 3.960 0.052 0.000 0.683 308 G HA3 -0.178 3.813 3.960 0.052 0.000 0.683 308 G C -2.795 172.117 174.900 0.019 0.000 1.320 308 G CA -1.232 43.904 45.100 0.061 0.000 0.847 308 G HN -0.018 nan 8.290 nan 0.000 0.553 309 P HA 0.437 nan 4.420 nan 0.000 0.271 309 P C -0.065 177.374 177.300 0.231 0.000 1.218 309 P CA 0.011 63.174 63.100 0.106 0.000 0.780 309 P CB 0.526 32.281 31.700 0.092 0.000 0.901 310 R N 0.817 121.416 120.500 0.164 0.000 2.514 310 R HA 0.434 4.806 4.340 0.052 0.000 0.301 310 R C 0.369 176.707 176.300 0.063 0.000 0.962 310 R CA -0.582 55.609 56.100 0.152 0.000 0.882 310 R CB 1.263 31.615 30.300 0.087 0.000 1.143 310 R HN 0.494 nan 8.270 nan 0.000 0.452 311 T N 0.072 114.608 114.554 -0.029 0.000 2.766 311 T HA 0.106 4.487 4.350 0.052 0.000 0.295 311 T C -1.788 172.876 174.700 -0.061 0.000 1.024 311 T CA -1.398 60.657 62.100 -0.076 0.000 1.018 311 T CB 0.657 69.409 68.868 -0.192 0.000 1.002 311 T HN 0.246 nan 8.240 nan 0.000 0.532 312 P HA -0.165 nan 4.420 nan 0.000 0.216 312 P C 1.442 178.712 177.300 -0.050 0.000 1.150 312 P CA 1.360 64.433 63.100 -0.044 0.000 0.843 312 P CB -0.118 31.556 31.700 -0.043 0.000 0.787 313 D N -0.499 119.856 120.400 -0.074 0.000 2.309 313 D HA -0.141 4.530 4.640 0.052 0.000 0.212 313 D C 1.233 177.501 176.300 -0.054 0.000 0.968 313 D CA 0.968 54.926 54.000 -0.070 0.000 0.882 313 D CB -0.671 40.071 40.800 -0.096 0.000 0.918 313 D HN 0.269 nan 8.370 nan 0.000 0.503 314 L N -0.342 120.850 121.223 -0.052 0.000 2.872 314 L HA 0.349 4.721 4.340 0.052 0.000 0.245 314 L C 1.361 178.225 176.870 -0.010 0.000 1.211 314 L CA 0.133 54.956 54.840 -0.027 0.000 1.013 314 L CB 0.380 42.425 42.059 -0.024 0.000 1.326 314 L HN 0.206 nan 8.230 nan 0.000 0.525 315 G N -0.151 108.641 108.800 -0.014 0.000 2.179 315 G HA2 -0.237 3.754 3.960 0.052 0.000 0.260 315 G HA3 -0.237 3.754 3.960 0.052 0.000 0.260 315 G C 0.509 175.409 174.900 0.000 0.000 0.977 315 G CA -0.014 45.083 45.100 -0.005 0.000 0.641 315 G HN 0.535 nan 8.290 nan 0.000 0.533 316 G N -0.304 108.497 108.800 0.001 0.000 2.568 316 G HA2 0.597 4.588 3.960 0.052 0.000 0.293 316 G HA3 0.597 4.588 3.960 0.052 0.000 0.293 316 G C 0.144 175.046 174.900 0.004 0.000 1.347 316 G CA 0.454 45.561 45.100 0.011 0.000 1.039 316 G HN 0.677 nan 8.290 nan 0.000 0.523 317 D N -2.064 118.344 120.400 0.012 0.000 2.636 317 D HA 0.454 5.125 4.640 0.052 0.000 0.270 317 D C 0.603 176.912 176.300 0.015 0.000 1.430 317 D CA -0.103 53.901 54.000 0.007 0.000 0.796 317 D CB 0.463 41.267 40.800 0.006 0.000 1.117 317 D HN 0.513 nan 8.370 nan 0.000 0.480 318 A N 0.582 123.419 122.820 0.028 0.000 2.286 318 A HA 0.658 5.009 4.320 0.052 0.000 0.286 318 A C 0.777 178.384 177.584 0.038 0.000 1.097 318 A CA -0.280 51.785 52.037 0.046 0.000 0.821 318 A CB 0.442 19.494 19.000 0.088 0.000 1.076 318 A HN 0.276 nan 8.150 nan 0.000 0.490 319 T N -1.841 112.741 114.554 0.047 0.000 2.881 319 T HA 0.372 4.753 4.350 0.052 0.000 0.278 319 T C 1.138 175.877 174.700 0.064 0.000 0.982 319 T CA 0.297 62.418 62.100 0.036 0.000 0.989 319 T CB 0.668 69.554 68.868 0.030 0.000 1.058 319 T HN 0.481 nan 8.240 nan 0.000 0.529 320 T N 0.392 114.969 114.554 0.038 0.000 2.720 320 T HA -0.111 4.270 4.350 0.052 0.000 0.268 320 T C 1.805 176.571 174.700 0.110 0.000 1.037 320 T CA 1.807 63.940 62.100 0.055 0.000 1.144 320 T CB -0.448 68.431 68.868 0.018 0.000 0.864 320 T HN 0.848 nan 8.240 nan 0.000 0.444 321 E N 1.726 121.968 120.200 0.071 0.000 2.051 321 E HA -0.057 4.324 4.350 0.052 0.000 0.192 321 E C 2.254 178.897 176.600 0.072 0.000 0.991 321 E CA 1.532 57.968 56.400 0.061 0.000 0.799 321 E CB -0.673 29.048 29.700 0.035 0.000 0.748 321 E HN 0.414 nan 8.360 nan 0.000 0.449 322 A N -0.184 122.683 122.820 0.078 0.000 1.902 322 A HA -0.138 4.213 4.320 0.052 0.000 0.217 322 A C 2.265 179.901 177.584 0.088 0.000 1.181 322 A CA 1.507 53.585 52.037 0.068 0.000 0.623 322 A CB -1.025 18.015 19.000 0.067 0.000 0.818 322 A HN 0.471 nan 8.150 nan 0.000 0.443 323 F N 1.218 121.167 119.950 -0.002 0.000 2.113 323 F HA -0.140 4.418 4.527 0.052 0.000 0.297 323 F C 2.532 178.332 175.800 0.000 0.000 1.103 323 F CA 2.281 60.281 58.000 -0.000 0.000 1.248 323 F CB -0.554 38.446 39.000 -0.000 0.000 0.999 323 F HN 0.207 nan 8.300 nan 0.000 0.475 324 T N -0.041 114.616 114.554 0.172 0.000 2.746 324 T HA -0.181 4.200 4.350 0.052 0.000 0.267 324 T C 1.808 176.489 174.700 -0.033 0.000 1.039 324 T CA 1.518 63.662 62.100 0.072 0.000 1.142 324 T CB -0.282 68.644 68.868 0.098 0.000 0.866 324 T HN 0.200 nan 8.240 nan 0.000 0.444 325 E N 0.963 121.149 120.200 -0.022 0.000 2.150 325 E HA -0.000 4.381 4.350 0.052 0.000 0.193 325 E C 2.459 179.012 176.600 -0.078 0.000 0.985 325 E CA 0.974 57.351 56.400 -0.038 0.000 0.814 325 E CB -0.364 29.325 29.700 -0.017 0.000 0.752 325 E HN 0.502 nan 8.360 nan 0.000 0.466 326 A N 0.518 123.260 122.820 -0.130 0.000 1.930 326 A HA -0.108 4.243 4.320 0.052 0.000 0.217 326 A C 2.546 180.005 177.584 -0.207 0.000 1.175 326 A CA 1.226 53.161 52.037 -0.170 0.000 0.627 326 A CB -0.454 18.413 19.000 -0.222 0.000 0.815 326 A HN 0.140 nan 8.150 nan 0.000 0.443 327 V N -0.497 119.249 119.914 -0.280 0.000 2.358 327 V HA -0.197 3.954 4.120 0.052 0.000 0.246 327 V C 2.551 178.577 176.094 -0.113 0.000 1.047 327 V CA 1.808 63.972 62.300 -0.227 0.000 1.035 327 V CB -0.712 30.971 31.823 -0.232 0.000 0.658 327 V HN 0.355 nan 8.190 nan 0.000 0.452 328 V N 0.074 119.938 119.914 -0.084 0.000 2.287 328 V HA -0.291 3.860 4.120 0.052 0.000 0.248 328 V C 2.441 178.509 176.094 -0.042 0.000 1.053 328 V CA 2.244 64.517 62.300 -0.045 0.000 1.027 328 V CB -0.619 31.187 31.823 -0.029 0.000 0.646 328 V HN 0.621 nan 8.190 nan 0.000 0.447 329 E N 0.063 120.232 120.200 -0.052 0.000 2.072 329 E HA -0.164 4.217 4.350 0.052 0.000 0.191 329 E C 2.317 178.891 176.600 -0.044 0.000 0.985 329 E CA 1.235 57.610 56.400 -0.042 0.000 0.801 329 E CB -0.343 29.331 29.700 -0.044 0.000 0.750 329 E HN 0.603 nan 8.360 nan 0.000 0.452 330 A N 1.341 124.124 122.820 -0.062 0.000 1.902 330 A HA -0.170 4.181 4.320 0.052 0.000 0.217 330 A C 2.182 179.742 177.584 -0.040 0.000 1.181 330 A CA 1.027 53.030 52.037 -0.055 0.000 0.623 330 A CB -0.582 18.371 19.000 -0.077 0.000 0.818 330 A HN 0.240 nan 8.150 nan 0.000 0.443 331 L N -0.068 121.131 121.223 -0.040 0.000 2.081 331 L HA -0.202 4.169 4.340 0.052 0.000 0.212 331 L C 2.043 178.903 176.870 -0.017 0.000 1.080 331 L CA 2.208 57.032 54.840 -0.026 0.000 0.754 331 L CB -0.464 41.582 42.059 -0.021 0.000 0.893 331 L HN 0.211 nan 8.230 nan 0.000 0.433 332 K N -0.668 119.722 120.400 -0.016 0.000 2.211 332 K HA -0.027 4.324 4.320 0.052 0.000 0.204 332 K C 1.845 178.439 176.600 -0.010 0.000 1.047 332 K CA 1.412 57.693 56.287 -0.010 0.000 0.935 332 K CB -0.579 31.915 32.500 -0.010 0.000 0.728 332 K HN 0.390 nan 8.250 nan 0.000 0.452 333 S N 0.195 115.887 115.700 -0.013 0.000 2.557 333 S HA 0.227 4.728 4.470 0.052 0.000 0.223 333 S C 0.702 175.295 174.600 -0.011 0.000 0.969 333 S CA -0.216 57.977 58.200 -0.011 0.000 0.927 333 S CB 0.220 63.412 63.200 -0.013 0.000 0.806 333 S HN 0.059 nan 8.310 nan 0.000 0.489 334 L N 0.000 121.216 121.223 -0.011 0.000 2.949 334 L HA 0.000 4.371 4.340 0.052 0.000 0.249 334 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 334 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502