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 3gc8_1_A DATA FIRST_RESID 3 DATA SEQUENCE GPRAGFYRQE LNKTVWEVPQ RLQGLRPVGS GAYGSVCSAY DARLRQKVAV DATA SEQUENCE KKLSRPFQSL IHARRTYREL RLLKHLKHEN VIGLLDVFTP ATSIEDFSEV DATA SEQUENCE YLVTTLMGAD LNNIVKCQAL SDEHVQFLVY QLLRGLKYIH SAGIIHRDLK DATA SEQUENCE PSNVAVNEDS ELRILDFGLA RQADEEMTGY VATRWYRAPE IMLNWMHYNQ DATA SEQUENCE TVDIWSVGCI MAELLQGKAL FPGSDYIDQL KRIMEVVGTP SPEVLAKISS DATA SEQUENCE EHARTYIQSL PPMPQKDLSS IFRGANPLAI DLLGRMLVLD SDQRVSAAEA DATA SEQUENCE LAHAYFSQYH DPEDEPEAEP YDESVEAKER TLEEWKELTY QEVLSFK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 3 G C 0.000 174.948 174.900 0.080 0.000 0.946 3 G CA 0.000 45.152 45.100 0.087 0.000 0.502 4 P HA 0.548 nan 4.420 nan 0.000 0.270 4 P C -0.009 177.295 177.300 0.007 0.000 1.227 4 P CA -0.179 62.940 63.100 0.031 0.000 0.788 4 P CB 0.706 32.415 31.700 0.015 0.000 0.926 5 R N -0.433 120.064 120.500 -0.006 0.000 1.741 5 R HA 0.100 4.438 4.340 -0.003 0.000 0.395 5 R C -0.855 175.485 176.300 0.066 0.000 1.102 5 R CA 0.767 56.832 56.100 -0.058 0.000 0.628 5 R CB -2.063 28.066 30.300 -0.284 0.000 2.310 5 R HN 0.772 nan 8.270 nan 0.000 0.486 6 A N 2.828 125.698 122.820 0.082 0.000 2.565 6 A HA 0.426 4.744 4.320 -0.003 0.000 0.237 6 A C 1.811 179.529 177.584 0.225 0.000 1.053 6 A CA 1.451 53.564 52.037 0.126 0.000 0.755 6 A CB -0.373 18.679 19.000 0.085 0.000 0.980 6 A HN 2.315 nan 8.150 nan 0.000 0.506 7 G N 0.506 109.432 108.800 0.209 0.000 2.176 7 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.253 7 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.253 7 G C -0.083 174.935 174.900 0.196 0.000 0.979 7 G CA 0.446 45.659 45.100 0.190 0.000 0.641 7 G HN 0.732 nan 8.290 nan 0.000 0.530 8 F N 0.313 120.290 119.950 0.045 0.000 2.507 8 F HA 0.779 5.304 4.527 -0.003 0.000 0.327 8 F C 0.386 176.268 175.800 0.137 0.000 1.068 8 F CA -1.334 56.684 58.000 0.029 0.000 0.965 8 F CB 1.445 40.435 39.000 -0.017 0.000 1.192 8 F HN 0.285 nan 8.300 nan 0.000 0.476 9 Y N -0.355 120.018 120.300 0.121 0.000 2.581 9 Y HA 0.799 5.348 4.550 -0.003 0.000 0.345 9 Y C -1.040 174.941 175.900 0.135 0.000 1.036 9 Y CA -1.524 56.639 58.100 0.104 0.000 1.042 9 Y CB 1.331 39.818 38.460 0.044 0.000 1.289 9 Y HN 0.401 nan 8.280 nan 0.000 0.471 10 R N 2.121 122.771 120.500 0.250 0.000 2.732 10 R HA 0.523 4.861 4.340 -0.003 0.000 0.278 10 R C -1.249 175.189 176.300 0.231 0.000 0.976 10 R CA -0.901 55.306 56.100 0.178 0.000 0.963 10 R CB 2.142 32.541 30.300 0.164 0.000 1.150 10 R HN 1.037 nan 8.270 nan 0.000 0.478 11 Q N -0.294 119.626 119.800 0.199 0.000 2.647 11 Q HA 0.268 4.606 4.340 -0.003 0.000 0.283 11 Q C -1.619 174.483 176.000 0.171 0.000 0.943 11 Q CA -0.938 54.972 55.803 0.179 0.000 0.813 11 Q CB 1.659 30.508 28.738 0.185 0.000 1.477 11 Q HN 0.473 nan 8.270 nan 0.000 0.393 12 E N 1.727 122.000 120.200 0.121 0.000 2.167 12 E HA 0.526 4.874 4.350 -0.003 0.000 0.284 12 E C -1.549 175.084 176.600 0.055 0.000 1.016 12 E CA -0.261 56.206 56.400 0.113 0.000 0.817 12 E CB 0.844 30.594 29.700 0.084 0.000 1.080 12 E HN 0.517 nan 8.360 nan 0.000 0.397 13 L N 4.700 125.956 121.223 0.056 0.000 2.409 13 L HA 0.395 4.733 4.340 -0.003 0.000 0.272 13 L C -0.597 176.289 176.870 0.026 0.000 0.980 13 L CA -1.124 53.664 54.840 -0.087 0.000 0.826 13 L CB 1.758 43.531 42.059 -0.476 0.000 1.268 13 L HN 0.599 nan 8.230 nan 0.000 0.407 14 N N 3.953 122.660 118.700 0.011 0.000 2.650 14 N HA -0.221 4.518 4.740 -0.003 0.000 0.272 14 N C 0.357 175.918 175.510 0.085 0.000 1.058 14 N CA 0.999 54.080 53.050 0.051 0.000 0.765 14 N CB -0.619 37.906 38.487 0.064 0.000 0.902 14 N HN 0.735 nan 8.380 nan 0.000 0.551 15 K N -3.491 116.950 120.400 0.069 0.000 3.363 15 K HA -0.271 4.047 4.320 -0.003 0.000 0.313 15 K C -0.016 176.640 176.600 0.095 0.000 1.259 15 K CA 1.878 58.206 56.287 0.068 0.000 0.942 15 K CB -1.520 31.008 32.500 0.047 0.000 1.229 15 K HN 0.748 nan 8.250 nan 0.000 0.440 16 T N -1.901 112.747 114.554 0.156 0.000 2.863 16 T HA 0.567 4.915 4.350 -0.003 0.000 0.285 16 T C 0.205 175.087 174.700 0.303 0.000 1.009 16 T CA -0.945 61.275 62.100 0.199 0.000 0.989 16 T CB 2.199 71.190 68.868 0.205 0.000 1.004 16 T HN 0.032 nan 8.240 nan 0.000 0.455 17 V N 0.615 120.668 119.914 0.231 0.000 2.521 17 V HA 0.375 4.494 4.120 -0.003 0.000 0.286 17 V C -0.716 175.596 176.094 0.363 0.000 1.034 17 V CA -0.951 61.507 62.300 0.262 0.000 1.045 17 V CB -0.592 31.327 31.823 0.160 0.000 0.974 17 V HN 0.844 nan 8.190 nan 0.000 0.480 18 W N 2.460 123.832 121.300 0.119 0.000 2.429 18 W HA 0.588 5.247 4.660 -0.002 0.000 0.314 18 W C 0.281 176.846 176.519 0.076 0.000 1.062 18 W CA -0.719 56.731 57.345 0.176 0.000 1.211 18 W CB 1.253 30.797 29.460 0.139 0.000 1.305 18 W HN 0.674 nan 8.180 nan 0.000 0.476 19 E N 3.283 123.614 120.200 0.219 0.000 2.149 19 E HA 0.451 4.799 4.350 -0.003 0.000 0.255 19 E C -1.105 175.496 176.600 0.000 0.000 0.888 19 E CA -0.452 56.023 56.400 0.125 0.000 0.742 19 E CB 0.941 30.776 29.700 0.225 0.000 1.164 19 E HN 0.340 nan 8.360 nan 0.000 0.422 20 V N 1.708 121.456 119.914 -0.277 0.000 2.914 20 V HA 0.737 4.855 4.120 -0.003 0.000 0.314 20 V C -2.667 172.716 176.094 -1.186 0.000 1.084 20 V CA -2.621 59.296 62.300 -0.638 0.000 0.963 20 V CB 1.598 33.150 31.823 -0.453 0.000 1.025 20 V HN 0.470 nan 8.190 nan 0.000 0.432 21 P HA 0.151 nan 4.420 nan 0.000 0.272 21 P C 0.007 176.978 177.300 -0.547 0.000 1.230 21 P CA 0.103 62.321 63.100 -1.470 0.000 0.788 21 P CB 1.009 31.957 31.700 -1.253 0.000 0.949 22 Q N 1.692 121.349 119.800 -0.239 0.000 2.234 22 Q HA -0.195 4.143 4.340 -0.003 0.000 0.206 22 Q C 2.299 178.311 176.000 0.021 0.000 0.980 22 Q CA 1.830 57.660 55.803 0.045 0.000 0.869 22 Q CB -0.571 28.172 28.738 0.009 0.000 0.912 22 Q HN 0.448 nan 8.270 nan 0.000 0.436 23 R N -0.859 119.592 120.500 -0.082 0.000 2.152 23 R HA -0.057 4.281 4.340 -0.003 0.000 0.232 23 R C 0.073 176.378 176.300 0.007 0.000 1.117 23 R CA 0.597 56.672 56.100 -0.042 0.000 0.981 23 R CB -0.589 29.661 30.300 -0.083 0.000 0.870 23 R HN 0.159 nan 8.270 nan 0.000 0.451 24 L N 2.925 124.138 121.223 -0.018 0.000 2.283 24 L HA 0.196 4.534 4.340 -0.003 0.000 0.287 24 L C -0.142 176.843 176.870 0.192 0.000 1.073 24 L CA -0.286 54.589 54.840 0.058 0.000 0.822 24 L CB 1.128 43.182 42.059 -0.009 0.000 1.186 24 L HN 0.199 nan 8.230 nan 0.000 0.436 25 Q N 1.809 121.722 119.800 0.188 0.000 2.301 25 Q HA 0.366 4.704 4.340 -0.003 0.000 0.267 25 Q C 0.602 176.692 176.000 0.150 0.000 1.035 25 Q CA -0.288 55.617 55.803 0.170 0.000 0.856 25 Q CB 2.093 30.902 28.738 0.119 0.000 1.337 25 Q HN 0.770 nan 8.270 nan 0.000 0.450 26 G N 1.870 110.732 108.800 0.104 0.000 2.338 26 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.296 26 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.296 26 G C -0.175 174.757 174.900 0.053 0.000 1.040 26 G CA 0.088 45.225 45.100 0.062 0.000 1.004 26 G HN 0.450 nan 8.290 nan 0.000 0.509 27 L N -0.283 120.973 121.223 0.055 0.000 2.559 27 L HA 0.237 4.575 4.340 -0.003 0.000 0.274 27 L C 1.206 178.020 176.870 -0.093 0.000 1.205 27 L CA 0.473 55.293 54.840 -0.033 0.000 0.907 27 L CB 0.544 42.548 42.059 -0.092 0.000 1.153 27 L HN 0.434 nan 8.230 nan 0.000 0.490 28 R N 6.389 126.828 120.500 -0.102 0.000 2.451 28 R HA 0.428 4.766 4.340 -0.003 0.000 0.307 28 R C -2.620 173.606 176.300 -0.122 0.000 0.965 28 R CA -1.772 54.269 56.100 -0.098 0.000 0.865 28 R CB 1.702 31.976 30.300 -0.044 0.000 1.174 28 R HN 0.249 nan 8.270 nan 0.000 0.455 29 P HA -0.038 nan 4.420 nan 0.000 0.266 29 P C 0.503 177.776 177.300 -0.045 0.000 1.195 29 P CA -0.147 62.879 63.100 -0.125 0.000 0.768 29 P CB 1.204 32.835 31.700 -0.115 0.000 0.838 30 V N 1.546 121.465 119.914 0.008 0.000 2.535 30 V HA 0.159 4.277 4.120 -0.003 0.000 0.246 30 V C 1.435 177.531 176.094 0.004 0.000 1.045 30 V CA 2.188 64.504 62.300 0.027 0.000 1.058 30 V CB -0.706 31.188 31.823 0.118 0.000 0.689 30 V HN 0.899 nan 8.190 nan 0.000 0.461 31 G N -1.261 107.575 108.800 0.060 0.000 2.664 31 G HA2 0.495 4.453 3.960 -0.003 0.000 0.303 31 G HA3 0.495 4.453 3.960 -0.003 0.000 0.303 31 G C -1.441 173.493 174.900 0.058 0.000 1.243 31 G CA -0.174 44.952 45.100 0.043 0.000 0.826 31 G HN 0.052 nan 8.290 nan 0.000 0.498 32 S N -0.331 115.402 115.700 0.056 0.000 2.478 32 S HA 0.691 5.159 4.470 -0.003 0.000 0.312 32 S C 0.809 175.443 174.600 0.056 0.000 1.094 32 S CA 0.602 58.830 58.200 0.047 0.000 1.081 32 S CB 1.056 64.272 63.200 0.027 0.000 1.007 32 S HN 2.325 nan 8.310 nan 0.000 0.475 33 G N 3.162 111.992 108.800 0.050 0.000 3.594 33 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.285 33 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.285 33 G C 1.180 176.096 174.900 0.028 0.000 1.551 33 G CA 0.378 45.498 45.100 0.034 0.000 1.061 33 G HN 1.133 nan 8.290 nan 0.000 0.624 34 A N -0.723 122.115 122.820 0.030 0.000 1.845 34 A HA 0.188 4.506 4.320 -0.003 0.000 0.215 34 A C 2.083 179.632 177.584 -0.057 0.000 1.195 34 A CA 2.427 54.452 52.037 -0.019 0.000 0.616 34 A CB -0.540 18.458 19.000 -0.003 0.000 0.832 34 A HN 1.009 nan 8.150 nan 0.000 0.443 35 Y N 0.421 120.716 120.300 -0.008 0.000 2.477 35 Y HA 0.207 4.756 4.550 -0.003 0.000 0.303 35 Y C 2.137 178.047 175.900 0.018 0.000 1.202 35 Y CA 0.198 58.298 58.100 -0.000 0.000 1.282 35 Y CB -0.163 38.292 38.460 -0.008 0.000 1.071 35 Y HN 0.352 nan 8.280 nan 0.000 0.510 36 G N -1.358 107.511 108.800 0.115 0.000 2.880 36 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.209 36 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.209 36 G C 1.268 176.264 174.900 0.160 0.000 1.157 36 G CA 0.670 45.835 45.100 0.109 0.000 0.779 36 G HN 0.389 nan 8.290 nan 0.000 0.539 37 S N -0.572 115.218 115.700 0.150 0.000 2.568 37 S HA 0.473 4.941 4.470 -0.003 0.000 0.232 37 S C 0.013 174.826 174.600 0.355 0.000 0.975 37 S CA -0.410 57.937 58.200 0.245 0.000 0.949 37 S CB 0.712 63.934 63.200 0.036 0.000 0.829 37 S HN -0.062 nan 8.310 nan 0.000 0.479 38 V N 1.148 121.225 119.914 0.271 0.000 2.540 38 V HA 0.523 4.641 4.120 -0.003 0.000 0.302 38 V C -0.331 175.850 176.094 0.146 0.000 1.035 38 V CA -0.811 61.636 62.300 0.246 0.000 0.873 38 V CB 1.250 33.159 31.823 0.145 0.000 0.992 38 V HN 0.497 nan 8.190 nan 0.000 0.428 39 C N 2.293 121.663 119.300 0.117 0.000 2.707 39 C HA 0.683 5.141 4.460 -0.003 0.000 0.313 39 C C 0.696 175.705 174.990 0.032 0.000 1.209 39 C CA -0.432 58.551 59.018 -0.058 0.000 1.635 39 C CB 2.176 29.708 27.740 -0.348 0.000 2.206 39 C HN 0.885 nan 8.230 nan 0.000 0.485 40 S N 0.704 116.407 115.700 0.004 0.000 2.601 40 S HA 0.824 5.292 4.470 -0.003 0.000 0.271 40 S C -0.089 174.536 174.600 0.042 0.000 1.305 40 S CA 0.113 58.334 58.200 0.034 0.000 1.022 40 S CB 0.819 64.035 63.200 0.026 0.000 0.940 40 S HN 1.108 nan 8.310 nan 0.000 0.525 41 A N 2.010 124.875 122.820 0.075 0.000 2.536 41 A HA 0.648 4.966 4.320 -0.003 0.000 0.293 41 A C -2.186 175.483 177.584 0.140 0.000 1.119 41 A CA -0.584 51.516 52.037 0.105 0.000 0.654 41 A CB 0.720 19.788 19.000 0.114 0.000 1.291 41 A HN 0.821 nan 8.150 nan 0.000 0.439 42 Y N 0.995 121.318 120.300 0.039 0.000 2.331 42 Y HA 0.488 5.036 4.550 -0.003 0.000 0.334 42 Y C -0.749 175.169 175.900 0.031 0.000 0.960 42 Y CA -0.518 57.600 58.100 0.031 0.000 1.130 42 Y CB 1.477 39.949 38.460 0.019 0.000 1.164 42 Y HN 0.677 nan 8.280 nan 0.000 0.458 43 D N 5.182 125.389 120.400 -0.322 0.000 2.393 43 D HA 0.224 4.862 4.640 -0.003 0.000 0.232 43 D C 0.775 176.988 176.300 -0.144 0.000 1.192 43 D CA 0.453 54.361 54.000 -0.154 0.000 0.882 43 D CB 1.663 42.385 40.800 -0.129 0.000 1.038 43 D HN 0.878 nan 8.370 nan 0.000 0.499 44 A N 5.006 127.887 122.820 0.102 0.000 1.978 44 A HA -0.205 4.113 4.320 -0.003 0.000 0.220 44 A C 2.133 179.765 177.584 0.079 0.000 1.170 44 A CA 1.252 53.401 52.037 0.187 0.000 0.636 44 A CB -0.180 18.905 19.000 0.141 0.000 0.810 44 A HN 0.633 nan 8.150 nan 0.000 0.448 45 R N -0.710 119.801 120.500 0.018 0.000 2.075 45 R HA 0.096 4.434 4.340 -0.003 0.000 0.226 45 R C 1.862 178.160 176.300 -0.003 0.000 1.114 45 R CA 1.129 57.234 56.100 0.008 0.000 0.972 45 R CB -0.267 30.032 30.300 -0.001 0.000 0.869 45 R HN 0.505 nan 8.270 nan 0.000 0.437 46 L N 0.333 121.534 121.223 -0.037 0.000 2.313 46 L HA 0.071 4.409 4.340 -0.003 0.000 0.214 46 L C 0.289 177.113 176.870 -0.075 0.000 1.119 46 L CA 0.511 55.322 54.840 -0.049 0.000 0.809 46 L CB -0.013 42.011 42.059 -0.057 0.000 0.933 46 L HN 0.239 nan 8.230 nan 0.000 0.449 47 R N 0.953 121.382 120.500 -0.118 0.000 3.184 47 R HA -0.179 4.159 4.340 -0.003 0.000 0.257 47 R C -0.450 175.734 176.300 -0.194 0.000 0.999 47 R CA 0.512 56.572 56.100 -0.067 0.000 0.670 47 R CB -2.082 28.250 30.300 0.054 0.000 1.197 47 R HN 0.630 nan 8.270 nan 0.000 0.419 48 Q N -1.326 118.102 119.800 -0.620 0.000 2.721 48 Q HA 0.399 4.737 4.340 -0.003 0.000 0.282 48 Q C -1.332 174.310 176.000 -0.596 0.000 0.932 48 Q CA -1.523 54.022 55.803 -0.430 0.000 0.816 48 Q CB 1.182 29.817 28.738 -0.171 0.000 1.506 48 Q HN -0.120 nan 8.270 nan 0.000 0.399 49 K N 1.134 121.410 120.400 -0.205 0.000 2.448 49 K HA 0.335 4.653 4.320 -0.003 0.000 0.278 49 K C 0.278 176.836 176.600 -0.069 0.000 1.009 49 K CA 0.131 56.379 56.287 -0.065 0.000 0.995 49 K CB 0.729 33.256 32.500 0.046 0.000 0.917 49 K HN 0.590 nan 8.250 nan 0.000 0.481 50 V N -2.239 117.657 119.914 -0.030 0.000 3.158 50 V HA 0.887 5.005 4.120 -0.003 0.000 0.311 50 V C -0.670 175.452 176.094 0.047 0.000 1.181 50 V CA -1.321 60.983 62.300 0.007 0.000 1.054 50 V CB 1.978 33.807 31.823 0.010 0.000 1.085 50 V HN 0.746 nan 8.190 nan 0.000 0.446 51 A N 0.895 123.751 122.820 0.061 0.000 2.337 51 A HA 0.915 5.233 4.320 -0.003 0.000 0.329 51 A C -0.740 176.916 177.584 0.119 0.000 1.146 51 A CA -0.690 51.398 52.037 0.084 0.000 0.800 51 A CB 1.627 20.669 19.000 0.070 0.000 1.220 51 A HN 1.505 nan 8.150 nan 0.000 0.472 52 V N 1.830 121.853 119.914 0.182 0.000 2.588 52 V HA 0.542 4.660 4.120 -0.003 0.000 0.304 52 V C -0.117 176.172 176.094 0.325 0.000 1.042 52 V CA -0.759 61.707 62.300 0.277 0.000 0.877 52 V CB 1.671 33.765 31.823 0.452 0.000 0.996 52 V HN 0.904 nan 8.190 nan 0.000 0.425 53 K N 3.373 123.878 120.400 0.175 0.000 2.376 53 K HA 0.484 4.803 4.320 -0.003 0.000 0.257 53 K C -0.839 175.646 176.600 -0.192 0.000 0.939 53 K CA -0.760 55.567 56.287 0.067 0.000 0.809 53 K CB 1.785 34.266 32.500 -0.031 0.000 1.121 53 K HN 0.712 nan 8.250 nan 0.000 0.425 54 K N 6.280 126.432 120.400 -0.414 0.000 2.281 54 K HA 0.238 4.556 4.320 -0.003 0.000 0.272 54 K C -0.548 175.673 176.600 -0.631 0.000 1.048 54 K CA -0.504 55.202 56.287 -0.970 0.000 0.898 54 K CB 0.581 32.173 32.500 -1.513 0.000 1.128 54 K HN 0.605 nan 8.250 nan 0.000 0.460 55 L N 3.245 124.101 121.223 -0.612 0.000 2.477 55 L HA 0.037 4.375 4.340 -0.003 0.000 0.272 55 L C 0.634 177.228 176.870 -0.461 0.000 1.157 55 L CA -0.030 54.542 54.840 -0.447 0.000 0.889 55 L CB 1.129 42.947 42.059 -0.401 0.000 1.158 55 L HN 0.634 nan 8.230 nan 0.000 0.473 56 S N 4.369 119.852 115.700 -0.361 0.000 2.528 56 S HA 0.189 4.658 4.470 -0.003 0.000 0.277 56 S C 0.559 174.942 174.600 -0.360 0.000 1.297 56 S CA -0.398 57.607 58.200 -0.325 0.000 1.052 56 S CB 0.080 63.133 63.200 -0.246 0.000 0.917 56 S HN 0.673 nan 8.310 nan 0.000 0.492 57 R N 2.651 122.942 120.500 -0.348 0.000 3.225 57 R HA -0.121 4.217 4.340 -0.003 0.000 0.245 57 R C -1.992 174.036 176.300 -0.453 0.000 0.928 57 R CA 0.560 56.447 56.100 -0.355 0.000 0.632 57 R CB -1.518 28.578 30.300 -0.339 0.000 1.038 57 R HN 0.588 nan 8.270 nan 0.000 0.461 58 P HA -0.171 nan 4.420 nan 0.000 0.219 58 P C 0.339 177.069 177.300 -0.951 0.000 1.146 58 P CA 1.478 64.031 63.100 -0.913 0.000 0.808 58 P CB 0.096 30.961 31.700 -1.392 0.000 0.779 59 F N -1.305 118.571 119.950 -0.123 0.000 2.814 59 F HA 0.366 4.890 4.527 -0.004 0.000 0.326 59 F C 2.099 177.882 175.800 -0.028 0.000 1.159 59 F CA -0.655 57.311 58.000 -0.055 0.000 1.234 59 F CB -0.652 38.291 39.000 -0.095 0.000 1.016 59 F HN -0.182 nan 8.300 nan 0.000 0.510 60 Q N 1.098 120.919 119.800 0.035 0.000 2.135 60 Q HA -0.099 4.239 4.340 -0.003 0.000 0.204 60 Q C 0.511 176.595 176.000 0.139 0.000 0.981 60 Q CA 1.545 57.371 55.803 0.039 0.000 0.856 60 Q CB 0.312 28.988 28.738 -0.102 0.000 0.902 60 Q HN 0.510 nan 8.270 nan 0.000 0.425 61 S N -3.044 112.786 115.700 0.217 0.000 2.615 61 S HA 0.187 4.655 4.470 -0.003 0.000 0.269 61 S C 0.378 175.025 174.600 0.079 0.000 1.161 61 S CA -0.824 57.454 58.200 0.130 0.000 0.817 61 S CB 0.475 63.728 63.200 0.089 0.000 1.131 61 S HN 0.076 nan 8.310 nan 0.000 0.467 62 L N 0.902 122.154 121.223 0.048 0.000 2.030 62 L HA -0.169 4.169 4.340 -0.003 0.000 0.222 62 L C 2.251 179.029 176.870 -0.153 0.000 1.082 62 L CA 2.003 56.855 54.840 0.019 0.000 0.785 62 L CB -0.746 41.339 42.059 0.044 0.000 0.895 62 L HN 0.787 nan 8.230 nan 0.000 0.439 63 I N -1.562 118.875 120.570 -0.223 0.000 2.315 63 I HA -0.251 3.917 4.170 -0.003 0.000 0.248 63 I C 2.539 178.432 176.117 -0.372 0.000 1.117 63 I CA 1.275 62.373 61.300 -0.336 0.000 1.404 63 I CB -1.606 36.175 38.000 -0.366 0.000 1.071 63 I HN 0.397 nan 8.210 nan 0.000 0.419 64 H N 1.102 120.089 119.070 -0.137 0.000 2.357 64 H HA 0.045 4.600 4.556 -0.002 0.000 0.301 64 H C 2.315 177.529 175.328 -0.190 0.000 1.082 64 H CA 1.533 57.481 56.048 -0.166 0.000 1.342 64 H CB -0.244 29.419 29.762 -0.166 0.000 1.389 64 H HN 0.291 nan 8.280 nan 0.000 0.511 65 A N 1.301 124.119 122.820 -0.004 0.000 1.933 65 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 65 A C 2.511 180.040 177.584 -0.091 0.000 1.175 65 A CA 1.316 53.416 52.037 0.106 0.000 0.628 65 A CB -0.454 18.784 19.000 0.398 0.000 0.814 65 A HN 0.244 nan 8.150 nan 0.000 0.444 66 R N -0.701 119.504 120.500 -0.492 0.000 2.092 66 R HA -0.064 4.274 4.340 -0.003 0.000 0.231 66 R C 2.437 178.537 176.300 -0.333 0.000 1.119 66 R CA 1.383 56.974 56.100 -0.850 0.000 0.970 66 R CB -0.181 29.504 30.300 -1.025 0.000 0.864 66 R HN 0.515 nan 8.270 nan 0.000 0.440 67 R N -0.932 119.436 120.500 -0.220 0.000 2.075 67 R HA -0.048 4.290 4.340 -0.003 0.000 0.232 67 R C 2.224 178.484 176.300 -0.066 0.000 1.126 67 R CA 1.846 57.873 56.100 -0.122 0.000 0.963 67 R CB -0.280 29.953 30.300 -0.112 0.000 0.858 67 R HN 0.201 nan 8.270 nan 0.000 0.435 68 T N 0.344 114.859 114.554 -0.066 0.000 2.684 68 T HA -0.233 4.115 4.350 -0.003 0.000 0.267 68 T C 1.448 176.196 174.700 0.080 0.000 1.036 68 T CA 1.633 63.706 62.100 -0.047 0.000 1.148 68 T CB -0.436 68.341 68.868 -0.151 0.000 0.863 68 T HN 0.323 nan 8.240 nan 0.000 0.436 69 Y N 1.978 122.315 120.300 0.062 0.000 2.114 69 Y HA -0.108 4.441 4.550 -0.002 0.000 0.284 69 Y C 2.720 178.696 175.900 0.127 0.000 1.143 69 Y CA 1.574 59.773 58.100 0.165 0.000 1.135 69 Y CB -0.293 38.339 38.460 0.285 0.000 0.980 69 Y HN -0.042 nan 8.280 nan 0.000 0.499 70 R N 0.442 120.975 120.500 0.055 0.000 2.103 70 R HA -0.254 4.084 4.340 -0.003 0.000 0.242 70 R C 2.300 178.562 176.300 -0.063 0.000 1.142 70 R CA 2.123 58.213 56.100 -0.016 0.000 0.960 70 R CB -0.403 29.895 30.300 -0.004 0.000 0.858 70 R HN 0.536 nan 8.270 nan 0.000 0.439 71 E N 0.134 120.319 120.200 -0.026 0.000 2.033 71 E HA -0.241 4.107 4.350 -0.003 0.000 0.199 71 E C 2.035 178.657 176.600 0.035 0.000 1.011 71 E CA 1.916 58.329 56.400 0.021 0.000 0.815 71 E CB -0.121 29.570 29.700 -0.015 0.000 0.755 71 E HN 0.344 nan 8.360 nan 0.000 0.451 72 L N 0.159 121.373 121.223 -0.015 0.000 1.994 72 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 72 L C 2.841 179.712 176.870 0.003 0.000 1.071 72 L CA 1.090 55.933 54.840 0.004 0.000 0.745 72 L CB -0.442 41.620 42.059 0.005 0.000 0.892 72 L HN 0.124 nan 8.230 nan 0.000 0.431 73 R N 0.180 120.602 120.500 -0.130 0.000 2.091 73 R HA -0.167 4.171 4.340 -0.003 0.000 0.238 73 R C 2.237 178.610 176.300 0.122 0.000 1.136 73 R CA 1.532 57.595 56.100 -0.063 0.000 0.959 73 R CB -0.558 29.617 30.300 -0.209 0.000 0.856 73 R HN 0.382 nan 8.270 nan 0.000 0.437 74 L N 0.282 121.508 121.223 0.005 0.000 2.072 74 L HA -0.155 4.183 4.340 -0.003 0.000 0.205 74 L C 2.520 179.342 176.870 -0.081 0.000 1.079 74 L CA 0.851 55.570 54.840 -0.201 0.000 0.752 74 L CB -0.373 41.347 42.059 -0.564 0.000 0.906 74 L HN 0.171 nan 8.230 nan 0.000 0.436 75 L N -0.060 121.260 121.223 0.162 0.000 2.042 75 L HA -0.242 4.096 4.340 -0.003 0.000 0.210 75 L C 2.327 179.340 176.870 0.238 0.000 1.076 75 L CA 1.594 56.620 54.840 0.311 0.000 0.749 75 L CB -0.332 41.888 42.059 0.269 0.000 0.893 75 L HN 0.274 nan 8.230 nan 0.000 0.432 76 K N -1.883 118.647 120.400 0.216 0.000 2.426 76 K HA -0.070 4.248 4.320 -0.003 0.000 0.193 76 K C 1.590 178.307 176.600 0.195 0.000 1.028 76 K CA 0.335 56.752 56.287 0.216 0.000 1.047 76 K CB 0.008 32.650 32.500 0.235 0.000 0.821 76 K HN 0.299 nan 8.250 nan 0.000 0.513 77 H N 0.725 119.860 119.070 0.107 0.000 2.465 77 H HA 0.175 4.729 4.556 -0.002 0.000 0.289 77 H C 1.027 176.432 175.328 0.128 0.000 1.022 77 H CA 0.773 56.888 56.048 0.110 0.000 1.340 77 H CB 0.344 30.206 29.762 0.168 0.000 1.437 77 H HN -0.031 nan 8.280 nan 0.000 0.539 78 L N 1.620 122.928 121.223 0.141 0.000 2.912 78 L HA 0.190 4.528 4.340 -0.003 0.000 0.240 78 L C -0.211 176.849 176.870 0.316 0.000 1.262 78 L CA -0.219 54.750 54.840 0.215 0.000 1.058 78 L CB 0.072 42.147 42.059 0.027 0.000 1.383 78 L HN 0.095 nan 8.230 nan 0.000 0.512 79 K N 1.298 121.827 120.400 0.215 0.000 2.430 79 K HA 0.067 4.385 4.320 -0.003 0.000 0.280 79 K C -0.249 176.378 176.600 0.045 0.000 1.063 79 K CA 0.506 56.876 56.287 0.138 0.000 1.071 79 K CB 0.090 32.641 32.500 0.086 0.000 0.899 79 K HN 0.150 nan 8.250 nan 0.000 0.473 80 H N 1.715 120.714 119.070 -0.119 0.000 3.064 80 H HA 0.046 4.600 4.556 -0.003 0.000 0.352 80 H C -0.014 175.220 175.328 -0.156 0.000 1.260 80 H CA -0.397 55.472 56.048 -0.299 0.000 1.160 80 H CB 1.448 30.925 29.762 -0.475 0.000 1.879 80 H HN 0.638 nan 8.280 nan 0.000 0.544 81 E N 1.716 121.656 120.200 -0.435 0.000 2.160 81 E HA -0.172 4.177 4.350 -0.003 0.000 0.195 81 E C 0.220 176.816 176.600 -0.006 0.000 0.991 81 E CA 1.484 57.766 56.400 -0.198 0.000 0.810 81 E CB 0.112 29.655 29.700 -0.262 0.000 0.742 81 E HN 0.472 nan 8.360 nan 0.000 0.466 82 N N -0.249 118.592 118.700 0.235 0.000 2.273 82 N HA 0.112 4.850 4.740 -0.003 0.000 0.231 82 N C -1.273 174.295 175.510 0.097 0.000 1.134 82 N CA -0.267 52.860 53.050 0.129 0.000 0.856 82 N CB 1.353 39.876 38.487 0.060 0.000 1.068 82 N HN -0.162 nan 8.380 nan 0.000 0.510 83 V N 1.077 121.075 119.914 0.140 0.000 2.735 83 V HA 0.322 4.440 4.120 -0.003 0.000 0.310 83 V C -0.131 176.026 176.094 0.105 0.000 1.061 83 V CA -1.124 61.257 62.300 0.135 0.000 0.913 83 V CB 2.326 34.295 31.823 0.245 0.000 1.005 83 V HN 0.061 nan 8.190 nan 0.000 0.428 84 I N 3.441 124.044 120.570 0.057 0.000 2.668 84 I HA 0.443 4.611 4.170 -0.003 0.000 0.285 84 I C 0.806 176.981 176.117 0.098 0.000 1.168 84 I CA 1.030 62.352 61.300 0.037 0.000 1.424 84 I CB 0.449 38.428 38.000 -0.036 0.000 1.377 84 I HN 0.730 nan 8.210 nan 0.000 0.560 85 G N 7.434 116.288 108.800 0.091 0.000 2.388 85 G HA2 0.513 4.471 3.960 -0.003 0.000 0.330 85 G HA3 0.513 4.471 3.960 -0.003 0.000 0.330 85 G C -0.892 174.079 174.900 0.118 0.000 1.142 85 G CA -0.872 44.302 45.100 0.124 0.000 0.908 85 G HN 0.627 nan 8.290 nan 0.000 0.473 86 L N 1.988 123.308 121.223 0.162 0.000 2.418 86 L HA 0.157 4.496 4.340 -0.003 0.000 0.274 86 L C 1.162 178.172 176.870 0.233 0.000 1.135 86 L CA -0.323 54.585 54.840 0.114 0.000 0.870 86 L CB 1.058 43.129 42.059 0.019 0.000 1.154 86 L HN 0.504 nan 8.230 nan 0.000 0.462 87 L N 2.094 123.391 121.223 0.122 0.000 2.416 87 L HA 0.204 4.542 4.340 -0.003 0.000 0.216 87 L C 0.073 177.074 176.870 0.217 0.000 1.098 87 L CA 0.474 55.428 54.840 0.190 0.000 0.840 87 L CB 0.097 42.219 42.059 0.105 0.000 0.981 87 L HN 0.659 nan 8.230 nan 0.000 0.462 88 D N -1.970 118.376 120.400 -0.091 0.000 2.683 88 D HA 0.426 5.064 4.640 -0.003 0.000 0.246 88 D C -1.512 174.508 176.300 -0.468 0.000 1.238 88 D CA -0.194 53.666 54.000 -0.234 0.000 0.759 88 D CB 2.203 43.071 40.800 0.113 0.000 1.349 88 D HN -0.302 nan 8.370 nan 0.000 0.426 89 V N 1.756 121.427 119.914 -0.405 0.000 2.841 89 V HA 0.879 4.997 4.120 -0.003 0.000 0.310 89 V C -0.683 175.498 176.094 0.145 0.000 1.090 89 V CA -0.809 61.362 62.300 -0.215 0.000 0.930 89 V CB 1.452 33.114 31.823 -0.269 0.000 1.014 89 V HN 0.596 nan 8.190 nan 0.000 0.425 90 F N 0.219 120.241 119.950 0.120 0.000 2.741 90 F HA 0.890 5.415 4.527 -0.003 0.000 0.313 90 F C -0.796 175.216 175.800 0.353 0.000 1.153 90 F CA -0.783 57.346 58.000 0.215 0.000 0.931 90 F CB 1.946 41.060 39.000 0.190 0.000 1.335 90 F HN 0.499 nan 8.300 nan 0.000 0.460 91 T N 1.336 116.276 114.554 0.644 0.000 2.952 91 T HA 0.484 4.832 4.350 -0.003 0.000 0.305 91 T C -2.407 172.569 174.700 0.461 0.000 1.064 91 T CA -1.778 60.673 62.100 0.586 0.000 1.008 91 T CB 1.970 71.211 68.868 0.621 0.000 1.078 91 T HN 0.588 nan 8.240 nan 0.000 0.459 92 P HA 0.185 nan 4.420 nan 0.000 0.237 92 P C 0.380 177.592 177.300 -0.147 0.000 1.178 92 P CA -0.018 62.969 63.100 -0.187 0.000 0.766 92 P CB -0.211 31.513 31.700 0.040 0.000 0.876 93 A N 0.459 123.341 122.820 0.104 0.000 2.546 93 A HA 0.167 4.485 4.320 -0.003 0.000 0.243 93 A C 1.362 178.979 177.584 0.056 0.000 1.063 93 A CA 0.575 52.684 52.037 0.120 0.000 0.757 93 A CB -0.246 18.922 19.000 0.279 0.000 0.991 93 A HN 0.153 nan 8.150 nan 0.000 0.503 94 T N 1.102 115.666 114.554 0.015 0.000 3.044 94 T HA 0.171 4.519 4.350 -0.003 0.000 0.255 94 T C 0.789 175.527 174.700 0.063 0.000 1.073 94 T CA 1.051 63.160 62.100 0.016 0.000 1.125 94 T CB -0.213 68.649 68.868 -0.009 0.000 0.908 94 T HN 1.011 nan 8.240 nan 0.000 0.480 95 S N -0.595 115.122 115.700 0.028 0.000 2.776 95 S HA 0.543 5.011 4.470 -0.003 0.000 0.292 95 S C 0.580 175.020 174.600 -0.267 0.000 1.187 95 S CA -0.870 57.322 58.200 -0.013 0.000 0.834 95 S CB 0.883 64.076 63.200 -0.012 0.000 1.199 95 S HN 0.050 nan 8.310 nan 0.000 0.514 96 I N 0.861 121.193 120.570 -0.397 0.000 2.830 96 I HA -0.055 4.113 4.170 -0.003 0.000 0.263 96 I C 1.785 177.777 176.117 -0.208 0.000 1.230 96 I CA 1.133 62.109 61.300 -0.539 0.000 1.480 96 I CB -0.177 37.569 38.000 -0.424 0.000 1.095 96 I HN 0.726 nan 8.210 nan 0.000 0.455 97 E N 0.297 120.422 120.200 -0.124 0.000 2.152 97 E HA -0.226 4.122 4.350 -0.003 0.000 0.192 97 E C 1.624 178.196 176.600 -0.047 0.000 0.983 97 E CA 0.919 57.277 56.400 -0.070 0.000 0.818 97 E CB -0.055 29.618 29.700 -0.046 0.000 0.758 97 E HN 0.296 nan 8.360 nan 0.000 0.467 98 D N -0.615 119.762 120.400 -0.039 0.000 2.347 98 D HA -0.096 4.542 4.640 -0.003 0.000 0.213 98 D C -0.467 175.860 176.300 0.045 0.000 0.985 98 D CA -0.053 53.946 54.000 -0.002 0.000 0.879 98 D CB 0.041 40.843 40.800 0.003 0.000 0.919 98 D HN 0.020 nan 8.370 nan 0.000 0.526 99 F N 1.469 121.303 119.950 -0.194 0.000 2.468 99 F HA 0.185 4.709 4.527 -0.004 0.000 0.356 99 F C 1.044 176.822 175.800 -0.037 0.000 1.167 99 F CA -0.269 57.621 58.000 -0.183 0.000 1.135 99 F CB 0.315 39.019 39.000 -0.494 0.000 1.197 99 F HN -0.153 nan 8.300 nan 0.000 0.569 100 S N 2.956 118.519 115.700 -0.227 0.000 2.700 100 S HA 0.172 4.640 4.470 -0.003 0.000 0.272 100 S C -0.337 174.156 174.600 -0.179 0.000 1.052 100 S CA -0.138 57.980 58.200 -0.137 0.000 1.317 100 S CB -0.344 62.820 63.200 -0.060 0.000 1.212 100 S HN 0.655 nan 8.310 nan 0.000 0.675 101 E N 0.572 120.655 120.200 -0.197 0.000 2.372 101 E HA 0.632 4.980 4.350 -0.003 0.000 0.279 101 E C -1.826 174.691 176.600 -0.139 0.000 0.946 101 E CA -0.910 55.341 56.400 -0.249 0.000 0.769 101 E CB 2.136 31.680 29.700 -0.262 0.000 1.230 101 E HN 0.071 nan 8.360 nan 0.000 0.442 102 V N 2.346 122.071 119.914 -0.315 0.000 2.735 102 V HA 0.493 4.611 4.120 -0.003 0.000 0.310 102 V C -1.389 174.404 176.094 -0.503 0.000 1.061 102 V CA -0.733 61.463 62.300 -0.173 0.000 0.913 102 V CB 1.382 33.152 31.823 -0.089 0.000 1.005 102 V HN 0.643 nan 8.190 nan 0.000 0.428 103 Y N 3.473 123.480 120.300 -0.487 0.000 2.425 103 Y HA 0.747 5.296 4.550 -0.003 0.000 0.344 103 Y C -0.320 175.241 175.900 -0.564 0.000 0.969 103 Y CA -0.800 56.873 58.100 -0.712 0.000 1.052 103 Y CB 1.997 39.606 38.460 -1.419 0.000 1.215 103 Y HN 0.410 nan 8.280 nan 0.000 0.451 104 L N 3.988 125.080 121.223 -0.219 0.000 2.356 104 L HA 0.710 5.048 4.340 -0.003 0.000 0.277 104 L C -1.150 175.691 176.870 -0.049 0.000 0.996 104 L CA -1.028 53.721 54.840 -0.152 0.000 0.822 104 L CB 1.734 43.714 42.059 -0.133 0.000 1.256 104 L HN 0.305 nan 8.230 nan 0.000 0.413 105 V N 1.757 121.652 119.914 -0.031 0.000 2.378 105 V HA 0.583 4.701 4.120 -0.003 0.000 0.288 105 V C 0.314 176.419 176.094 0.018 0.000 1.016 105 V CA -0.364 61.967 62.300 0.051 0.000 0.840 105 V CB 1.591 33.491 31.823 0.129 0.000 0.994 105 V HN 0.927 nan 8.190 nan 0.000 0.431 106 T N 0.384 114.957 114.554 0.033 0.000 2.807 106 T HA 0.491 4.839 4.350 -0.003 0.000 0.277 106 T C 0.234 174.955 174.700 0.035 0.000 1.006 106 T CA -0.546 61.573 62.100 0.032 0.000 1.006 106 T CB 1.659 70.540 68.868 0.022 0.000 1.274 106 T HN 0.554 nan 8.240 nan 0.000 0.569 107 T N 0.657 115.231 114.554 0.032 0.000 2.937 107 T HA 0.216 4.564 4.350 -0.003 0.000 0.316 107 T C -0.188 174.527 174.700 0.026 0.000 1.079 107 T CA -0.463 61.651 62.100 0.024 0.000 1.131 107 T CB -0.451 68.431 68.868 0.024 0.000 1.000 107 T HN 0.606 nan 8.240 nan 0.000 0.549 108 L N 6.935 128.172 121.223 0.023 0.000 2.283 108 L HA 0.310 4.648 4.340 -0.003 0.000 0.287 108 L C 0.941 177.828 176.870 0.027 0.000 1.073 108 L CA -0.031 54.826 54.840 0.030 0.000 0.822 108 L CB 0.620 42.699 42.059 0.032 0.000 1.186 108 L HN 0.740 nan 8.230 nan 0.000 0.436 109 M N 3.006 122.623 119.600 0.028 0.000 2.429 109 M HA 0.277 4.755 4.480 -0.003 0.000 0.265 109 M C 1.643 177.958 176.300 0.025 0.000 1.120 109 M CA 1.066 56.380 55.300 0.024 0.000 1.173 109 M CB -0.995 31.617 32.600 0.019 0.000 1.343 109 M HN 0.852 nan 8.290 nan 0.000 0.464 110 G N 0.783 109.599 108.800 0.027 0.000 2.176 110 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.253 110 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.253 110 G C 0.230 175.132 174.900 0.003 0.000 0.979 110 G CA 0.474 45.585 45.100 0.018 0.000 0.641 110 G HN 0.905 nan 8.290 nan 0.000 0.530 111 A N -0.611 122.214 122.820 0.007 0.000 2.610 111 A HA 0.758 5.076 4.320 -0.003 0.000 0.291 111 A C -0.670 176.918 177.584 0.005 0.000 1.086 111 A CA 0.406 52.439 52.037 -0.006 0.000 0.677 111 A CB 1.091 20.089 19.000 -0.004 0.000 1.278 111 A HN 1.069 nan 8.150 nan 0.000 0.414 112 D N -0.754 119.644 120.400 -0.003 0.000 2.727 112 D HA 0.538 5.176 4.640 -0.003 0.000 0.264 112 D C 0.622 176.917 176.300 -0.008 0.000 1.101 112 D CA -0.651 53.351 54.000 0.003 0.000 1.122 112 D CB 0.245 41.064 40.800 0.031 0.000 1.390 112 D HN 0.246 nan 8.370 nan 0.000 0.606 113 L N -0.409 120.804 121.223 -0.017 0.000 2.141 113 L HA -0.059 4.279 4.340 -0.003 0.000 0.209 113 L C 1.709 178.578 176.870 -0.002 0.000 1.094 113 L CA 0.766 55.597 54.840 -0.015 0.000 0.763 113 L CB -0.561 41.478 42.059 -0.034 0.000 0.908 113 L HN 0.370 nan 8.230 nan 0.000 0.437 114 N N 0.376 119.075 118.700 -0.002 0.000 2.058 114 N HA -0.178 4.560 4.740 -0.003 0.000 0.191 114 N C 1.517 177.029 175.510 0.003 0.000 1.037 114 N CA 1.261 54.321 53.050 0.016 0.000 0.848 114 N CB -0.569 37.929 38.487 0.018 0.000 1.021 114 N HN 0.343 nan 8.380 nan 0.000 0.422 115 N N 1.178 119.868 118.700 -0.017 0.000 2.192 115 N HA -0.103 4.635 4.740 -0.003 0.000 0.188 115 N C 1.802 177.303 175.510 -0.015 0.000 1.013 115 N CA 0.656 53.691 53.050 -0.024 0.000 0.863 115 N CB -0.078 38.387 38.487 -0.037 0.000 0.990 115 N HN 0.366 nan 8.380 nan 0.000 0.430 116 I N 0.203 120.766 120.570 -0.011 0.000 2.296 116 I HA -0.129 4.039 4.170 -0.003 0.000 0.242 116 I C 2.062 178.165 176.117 -0.024 0.000 1.087 116 I CA 0.524 61.813 61.300 -0.018 0.000 1.393 116 I CB -0.333 37.662 38.000 -0.009 0.000 1.093 116 I HN -0.136 nan 8.210 nan 0.000 0.421 117 V N 1.525 121.436 119.914 -0.005 0.000 2.380 117 V HA -0.339 3.779 4.120 -0.003 0.000 0.251 117 V C 2.520 178.617 176.094 0.006 0.000 1.063 117 V CA 2.007 64.311 62.300 0.007 0.000 1.055 117 V CB -0.787 31.058 31.823 0.036 0.000 0.657 117 V HN 0.429 nan 8.190 nan 0.000 0.455 118 K N -1.204 119.200 120.400 0.007 0.000 2.148 118 K HA -0.152 4.166 4.320 -0.003 0.000 0.204 118 K C 1.984 178.581 176.600 -0.004 0.000 1.050 118 K CA 1.897 58.188 56.287 0.007 0.000 0.942 118 K CB -0.128 32.376 32.500 0.006 0.000 0.724 118 K HN 0.547 nan 8.250 nan 0.000 0.446 119 C N 0.193 119.485 119.300 -0.013 0.000 2.535 119 C HA 0.212 4.670 4.460 -0.003 0.000 0.310 119 C C 0.891 175.867 174.990 -0.024 0.000 1.344 119 C CA -0.394 58.614 59.018 -0.016 0.000 1.831 119 C CB 0.029 27.759 27.740 -0.016 0.000 2.284 119 C HN 0.474 nan 8.230 nan 0.000 0.523 120 Q N -0.464 119.311 119.800 -0.041 0.000 2.194 120 Q HA 0.578 4.917 4.340 -0.003 0.000 0.245 120 Q C 0.807 176.780 176.000 -0.045 0.000 0.993 120 Q CA -0.074 55.695 55.803 -0.057 0.000 0.930 120 Q CB 1.324 29.990 28.738 -0.120 0.000 1.238 120 Q HN 0.288 nan 8.270 nan 0.000 0.486 121 A N 0.449 123.246 122.820 -0.040 0.000 1.943 121 A HA 0.169 4.487 4.320 -0.003 0.000 0.213 121 A C 0.335 177.907 177.584 -0.019 0.000 1.181 121 A CA 0.356 52.382 52.037 -0.019 0.000 0.653 121 A CB -0.029 18.968 19.000 -0.005 0.000 0.833 121 A HN 0.656 nan 8.150 nan 0.000 0.451 122 L N 0.475 121.670 121.223 -0.048 0.000 2.482 122 L HA -0.119 4.219 4.340 -0.003 0.000 0.708 122 L C 0.413 177.309 176.870 0.042 0.000 1.107 122 L CA -0.120 54.694 54.840 -0.043 0.000 1.400 122 L CB -2.173 39.870 42.059 -0.026 0.000 2.125 122 L HN 0.556 nan 8.230 nan 0.000 0.965 123 S N -1.061 114.682 115.700 0.073 0.000 2.566 123 S HA 0.067 4.535 4.470 -0.003 0.000 0.280 123 S C 1.042 175.737 174.600 0.157 0.000 1.343 123 S CA 0.215 58.482 58.200 0.113 0.000 1.036 123 S CB 1.405 64.678 63.200 0.122 0.000 0.866 123 S HN 0.618 nan 8.310 nan 0.000 0.526 124 D N 1.356 121.840 120.400 0.139 0.000 2.116 124 D HA -0.181 4.457 4.640 -0.003 0.000 0.193 124 D C 1.608 178.012 176.300 0.173 0.000 0.998 124 D CA 2.082 56.187 54.000 0.175 0.000 0.836 124 D CB -0.211 40.684 40.800 0.158 0.000 0.951 124 D HN 0.797 nan 8.370 nan 0.000 0.449 125 E N -0.833 119.448 120.200 0.135 0.000 2.110 125 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 125 E C 2.088 178.799 176.600 0.184 0.000 0.988 125 E CA 1.031 57.503 56.400 0.120 0.000 0.804 125 E CB -0.328 29.418 29.700 0.077 0.000 0.745 125 E HN 0.440 nan 8.360 nan 0.000 0.458 126 H N 0.096 119.244 119.070 0.130 0.000 2.389 126 H HA 0.002 4.556 4.556 -0.003 0.000 0.299 126 H C 1.900 177.338 175.328 0.183 0.000 1.081 126 H CA 1.242 57.384 56.048 0.157 0.000 1.345 126 H CB 0.170 30.002 29.762 0.116 0.000 1.393 126 H HN 0.054 nan 8.280 nan 0.000 0.520 127 V N 0.930 121.042 119.914 0.330 0.000 2.515 127 V HA -0.220 3.898 4.120 -0.003 0.000 0.250 127 V C 2.404 178.687 176.094 0.315 0.000 1.058 127 V CA 1.486 63.960 62.300 0.291 0.000 1.064 127 V CB -0.386 31.596 31.823 0.265 0.000 0.675 127 V HN 0.391 nan 8.190 nan 0.000 0.461 128 Q N -0.966 118.977 119.800 0.238 0.000 2.050 128 Q HA -0.202 4.136 4.340 -0.003 0.000 0.202 128 Q C 2.177 178.397 176.000 0.368 0.000 0.980 128 Q CA 2.003 57.923 55.803 0.196 0.000 0.840 128 Q CB -0.286 28.417 28.738 -0.059 0.000 0.898 128 Q HN 0.609 nan 8.270 nan 0.000 0.424 129 F N 1.096 121.033 119.950 -0.021 0.000 2.102 129 F HA -0.165 4.360 4.527 -0.003 0.000 0.298 129 F C 1.713 177.436 175.800 -0.128 0.000 1.105 129 F CA 1.267 59.034 58.000 -0.388 0.000 1.239 129 F CB -0.240 38.482 39.000 -0.464 0.000 0.991 129 F HN -0.022 nan 8.300 nan 0.000 0.474 130 L N -1.046 120.162 121.223 -0.024 0.000 2.056 130 L HA -0.191 4.147 4.340 -0.003 0.000 0.207 130 L C 2.320 179.146 176.870 -0.073 0.000 1.078 130 L CA 0.969 55.748 54.840 -0.101 0.000 0.749 130 L CB -0.824 41.274 42.059 0.065 0.000 0.901 130 L HN -0.051 nan 8.230 nan 0.000 0.433 131 V N -1.268 118.696 119.914 0.083 0.000 2.453 131 V HA -0.290 3.828 4.120 -0.003 0.000 0.247 131 V C 2.199 178.189 176.094 -0.173 0.000 1.048 131 V CA 1.355 63.706 62.300 0.084 0.000 1.049 131 V CB -0.674 31.348 31.823 0.332 0.000 0.672 131 V HN 0.375 nan 8.190 nan 0.000 0.457 132 Y N 1.523 121.594 120.300 -0.381 0.000 2.102 132 Y HA -0.356 4.193 4.550 -0.003 0.000 0.280 132 Y C 2.615 178.281 175.900 -0.391 0.000 1.178 132 Y CA 2.293 60.022 58.100 -0.618 0.000 1.146 132 Y CB -0.255 38.020 38.460 -0.308 0.000 0.968 132 Y HN 0.319 nan 8.280 nan 0.000 0.504 133 Q N -0.896 118.673 119.800 -0.386 0.000 2.123 133 Q HA -0.141 4.197 4.340 -0.003 0.000 0.199 133 Q C 2.178 177.987 176.000 -0.319 0.000 0.966 133 Q CA 1.241 56.806 55.803 -0.396 0.000 0.845 133 Q CB -0.305 28.195 28.738 -0.396 0.000 0.907 133 Q HN 0.477 nan 8.270 nan 0.000 0.439 134 L N 0.944 122.007 121.223 -0.265 0.000 1.970 134 L HA -0.190 4.148 4.340 -0.003 0.000 0.212 134 L C 1.970 178.698 176.870 -0.237 0.000 1.071 134 L CA 1.741 56.458 54.840 -0.205 0.000 0.751 134 L CB -0.650 41.321 42.059 -0.146 0.000 0.889 134 L HN 0.206 nan 8.230 nan 0.000 0.432 135 L N -0.852 120.198 121.223 -0.288 0.000 2.127 135 L HA -0.237 4.101 4.340 -0.003 0.000 0.211 135 L C 2.795 179.483 176.870 -0.303 0.000 1.089 135 L CA 1.446 56.118 54.840 -0.281 0.000 0.757 135 L CB -0.593 41.271 42.059 -0.325 0.000 0.899 135 L HN 0.344 nan 8.230 nan 0.000 0.434 136 R N 0.192 120.438 120.500 -0.422 0.000 2.066 136 R HA -0.119 4.219 4.340 -0.003 0.000 0.232 136 R C 2.330 178.492 176.300 -0.231 0.000 1.131 136 R CA 1.426 57.323 56.100 -0.338 0.000 0.955 136 R CB -0.497 29.504 30.300 -0.498 0.000 0.851 136 R HN 0.381 nan 8.270 nan 0.000 0.432 137 G N 1.214 109.865 108.800 -0.249 0.000 2.440 137 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.218 137 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.218 137 G C 1.285 176.025 174.900 -0.266 0.000 1.154 137 G CA 0.493 45.389 45.100 -0.340 0.000 0.767 137 G HN 0.230 nan 8.290 nan 0.000 0.552 138 L N 0.813 121.893 121.223 -0.239 0.000 2.046 138 L HA 0.051 4.389 4.340 -0.003 0.000 0.208 138 L C 2.721 179.376 176.870 -0.359 0.000 1.077 138 L CA 2.140 56.784 54.840 -0.327 0.000 0.747 138 L CB -0.534 41.318 42.059 -0.345 0.000 0.896 138 L HN 0.290 nan 8.230 nan 0.000 0.432 139 K N -1.766 118.521 120.400 -0.188 0.000 2.032 139 K HA -0.291 4.027 4.320 -0.003 0.000 0.209 139 K C 2.314 178.920 176.600 0.010 0.000 1.048 139 K CA 2.018 58.280 56.287 -0.042 0.000 0.927 139 K CB -0.488 32.017 32.500 0.007 0.000 0.712 139 K HN 0.302 nan 8.250 nan 0.000 0.441 140 Y N 1.586 121.781 120.300 -0.174 0.000 2.114 140 Y HA -0.210 4.339 4.550 -0.003 0.000 0.284 140 Y C 1.982 177.823 175.900 -0.099 0.000 1.143 140 Y CA 1.853 59.862 58.100 -0.151 0.000 1.135 140 Y CB -0.256 37.974 38.460 -0.384 0.000 0.980 140 Y HN 0.034 nan 8.280 nan 0.000 0.499 141 I N -0.493 120.043 120.570 -0.057 0.000 2.118 141 I HA -0.461 3.707 4.170 -0.003 0.000 0.241 141 I C 2.358 178.479 176.117 0.006 0.000 1.070 141 I CA 2.170 63.434 61.300 -0.060 0.000 1.327 141 I CB -0.796 37.204 38.000 -0.000 0.000 1.034 141 I HN 0.383 nan 8.210 nan 0.000 0.405 142 H N 0.180 119.240 119.070 -0.018 0.000 2.353 142 H HA -0.170 4.384 4.556 -0.003 0.000 0.298 142 H C 2.520 177.830 175.328 -0.030 0.000 1.103 142 H CA 1.466 57.511 56.048 -0.004 0.000 1.293 142 H CB -0.071 29.707 29.762 0.027 0.000 1.372 142 H HN 0.429 nan 8.280 nan 0.000 0.501 143 S N 0.590 116.328 115.700 0.062 0.000 2.469 143 S HA -0.068 4.400 4.470 -0.003 0.000 0.238 143 S C 2.188 176.765 174.600 -0.039 0.000 0.998 143 S CA 0.628 58.828 58.200 0.000 0.000 0.957 143 S CB -0.074 63.113 63.200 -0.022 0.000 0.764 143 S HN 0.458 nan 8.310 nan 0.000 0.514 144 A N 1.004 123.781 122.820 -0.072 0.000 2.119 144 A HA 0.527 4.845 4.320 -0.003 0.000 0.216 144 A C 1.788 179.389 177.584 0.029 0.000 1.152 144 A CA 0.676 52.708 52.037 -0.009 0.000 0.708 144 A CB -0.993 18.002 19.000 -0.007 0.000 0.805 144 A HN 1.584 nan 8.150 nan 0.000 0.460 145 G N -1.566 107.246 108.800 0.020 0.000 2.131 145 G HA2 -0.147 3.812 3.960 -0.003 0.000 0.201 145 G HA3 -0.147 3.812 3.960 -0.003 0.000 0.201 145 G C -0.199 174.701 174.900 -0.000 0.000 1.000 145 G CA 0.092 45.204 45.100 0.019 0.000 0.680 145 G HN 0.341 nan 8.290 nan 0.000 0.514 146 I N 0.987 121.557 120.570 -0.000 0.000 2.412 146 I HA 0.581 4.750 4.170 -0.003 0.000 0.296 146 I C 0.481 176.671 176.117 0.121 0.000 0.987 146 I CA -1.063 60.223 61.300 -0.024 0.000 1.180 146 I CB 1.624 39.528 38.000 -0.159 0.000 1.340 146 I HN 0.090 nan 8.210 nan 0.000 0.455 147 I N 5.032 125.671 120.570 0.116 0.000 2.362 147 I HA 0.236 4.404 4.170 -0.003 0.000 0.289 147 I C 1.224 177.465 176.117 0.208 0.000 0.994 147 I CA -0.634 60.793 61.300 0.212 0.000 1.158 147 I CB 1.291 39.414 38.000 0.204 0.000 1.315 147 I HN 0.660 nan 8.210 nan 0.000 0.451 148 H N 6.894 126.081 119.070 0.194 0.000 2.270 148 H HA -0.065 4.489 4.556 -0.003 0.000 0.299 148 H C 1.237 176.627 175.328 0.103 0.000 1.077 148 H CA 2.260 58.394 56.048 0.144 0.000 1.294 148 H CB 0.392 30.223 29.762 0.116 0.000 1.371 148 H HN 0.655 nan 8.280 nan 0.000 0.491 149 R N -1.217 119.484 120.500 0.335 0.000 3.590 149 R HA -0.188 4.151 4.340 -0.003 0.000 0.463 149 R C -0.254 176.152 176.300 0.177 0.000 0.657 149 R CA 1.397 57.602 56.100 0.175 0.000 1.512 149 R CB -1.421 28.930 30.300 0.084 0.000 2.154 149 R HN 0.357 nan 8.270 nan 0.000 0.409 150 D N 0.243 120.859 120.400 0.361 0.000 2.908 150 D HA 0.185 4.823 4.640 -0.003 0.000 0.361 150 D C -1.094 175.233 176.300 0.044 0.000 1.416 150 D CA -0.406 53.722 54.000 0.213 0.000 0.796 150 D CB 0.427 41.328 40.800 0.169 0.000 1.185 150 D HN 0.012 nan 8.370 nan 0.000 0.451 151 L N 2.195 123.308 121.223 -0.183 0.000 2.462 151 L HA 0.280 4.618 4.340 -0.003 0.000 0.272 151 L C 0.079 176.830 176.870 -0.197 0.000 1.166 151 L CA 0.827 55.400 54.840 -0.446 0.000 0.880 151 L CB -0.089 41.757 42.059 -0.354 0.000 1.142 151 L HN 0.198 nan 8.230 nan 0.000 0.473 152 K N 3.170 123.392 120.400 -0.296 0.000 2.579 152 K HA 0.518 4.836 4.320 -0.003 0.000 0.284 152 K C -2.733 173.618 176.600 -0.414 0.000 0.990 152 K CA -1.604 54.395 56.287 -0.481 0.000 0.880 152 K CB 0.909 33.186 32.500 -0.372 0.000 1.488 152 K HN 0.030 nan 8.250 nan 0.000 0.425 153 P HA -0.191 nan 4.420 nan 0.000 0.219 153 P C 0.865 178.088 177.300 -0.128 0.000 1.146 153 P CA 1.532 64.478 63.100 -0.256 0.000 0.808 153 P CB 0.088 31.660 31.700 -0.213 0.000 0.779 154 S N -2.527 113.110 115.700 -0.105 0.000 2.603 154 S HA 0.065 4.533 4.470 -0.003 0.000 0.220 154 S C 1.470 176.062 174.600 -0.014 0.000 0.967 154 S CA 0.289 58.495 58.200 0.009 0.000 0.920 154 S CB -0.750 62.494 63.200 0.073 0.000 0.773 154 S HN 0.083 nan 8.310 nan 0.000 0.529 155 N N 1.033 119.684 118.700 -0.083 0.000 2.280 155 N HA 0.201 4.939 4.740 -0.003 0.000 0.192 155 N C -0.636 174.821 175.510 -0.087 0.000 1.109 155 N CA 0.222 53.223 53.050 -0.082 0.000 0.855 155 N CB 0.974 39.393 38.487 -0.113 0.000 0.974 155 N HN 0.266 nan 8.380 nan 0.000 0.482 156 V N 1.131 120.994 119.914 -0.085 0.000 2.378 156 V HA 0.628 4.746 4.120 -0.003 0.000 0.288 156 V C -0.154 175.914 176.094 -0.044 0.000 1.016 156 V CA -1.194 61.058 62.300 -0.079 0.000 0.840 156 V CB 1.260 33.024 31.823 -0.099 0.000 0.994 156 V HN 0.059 nan 8.190 nan 0.000 0.431 157 A N 4.928 127.728 122.820 -0.034 0.000 2.312 157 A HA 0.910 5.228 4.320 -0.003 0.000 0.326 157 A C -0.695 176.880 177.584 -0.016 0.000 1.172 157 A CA -0.513 51.517 52.037 -0.011 0.000 0.821 157 A CB 1.409 20.408 19.000 -0.002 0.000 1.166 157 A HN 0.714 nan 8.150 nan 0.000 0.493 158 V N 3.383 123.297 119.914 -0.001 0.000 2.686 158 V HA 0.335 4.453 4.120 -0.003 0.000 0.306 158 V C -0.342 175.766 176.094 0.023 0.000 1.065 158 V CA -0.926 61.378 62.300 0.006 0.000 0.894 158 V CB 1.836 33.670 31.823 0.018 0.000 1.004 158 V HN 1.130 nan 8.190 nan 0.000 0.424 159 N N 3.062 121.779 118.700 0.029 0.000 2.514 159 N HA 0.306 5.044 4.740 -0.003 0.000 0.299 159 N C 0.757 176.300 175.510 0.056 0.000 1.292 159 N CA -0.519 52.554 53.050 0.038 0.000 0.963 159 N CB 0.436 38.943 38.487 0.033 0.000 1.124 159 N HN 0.505 nan 8.380 nan 0.000 0.580 160 E N -0.489 119.743 120.200 0.053 0.000 2.072 160 E HA -0.121 4.227 4.350 -0.003 0.000 0.191 160 E C 0.121 176.768 176.600 0.079 0.000 0.985 160 E CA 1.149 57.586 56.400 0.061 0.000 0.801 160 E CB -0.379 29.349 29.700 0.047 0.000 0.750 160 E HN 0.588 nan 8.360 nan 0.000 0.452 161 D N 0.750 121.194 120.400 0.074 0.000 2.358 161 D HA 0.008 4.646 4.640 -0.003 0.000 0.241 161 D C 0.156 176.541 176.300 0.141 0.000 1.094 161 D CA 0.211 54.263 54.000 0.087 0.000 0.907 161 D CB -0.091 40.752 40.800 0.072 0.000 0.893 161 D HN -0.127 nan 8.370 nan 0.000 0.528 162 S N -0.157 115.631 115.700 0.147 0.000 3.319 162 S HA -0.248 4.220 4.470 -0.003 0.000 0.319 162 S C 0.192 174.852 174.600 0.099 0.000 1.236 162 S CA 0.622 58.934 58.200 0.186 0.000 0.964 162 S CB -1.278 62.090 63.200 0.280 0.000 1.040 162 S HN 0.529 nan 8.310 nan 0.000 0.620 163 E N 0.411 120.650 120.200 0.064 0.000 2.324 163 E HA 0.371 4.719 4.350 -0.003 0.000 0.271 163 E C 0.026 176.590 176.600 -0.060 0.000 1.028 163 E CA 0.020 56.407 56.400 -0.022 0.000 0.890 163 E CB 0.655 30.365 29.700 0.016 0.000 1.004 163 E HN 0.446 nan 8.360 nan 0.000 0.431 164 L N 4.003 125.149 121.223 -0.129 0.000 2.307 164 L HA 0.478 4.816 4.340 -0.003 0.000 0.284 164 L C -0.768 176.055 176.870 -0.079 0.000 1.023 164 L CA -0.581 54.193 54.840 -0.110 0.000 0.810 164 L CB 0.706 42.665 42.059 -0.167 0.000 1.231 164 L HN 0.463 nan 8.230 nan 0.000 0.423 165 R N 5.619 126.088 120.500 -0.052 0.000 2.532 165 R HA 0.500 4.838 4.340 -0.003 0.000 0.297 165 R C -1.077 175.196 176.300 -0.046 0.000 0.984 165 R CA -0.820 55.260 56.100 -0.033 0.000 0.884 165 R CB 2.164 32.457 30.300 -0.012 0.000 1.182 165 R HN 0.633 nan 8.270 nan 0.000 0.442 166 I N 3.851 124.394 120.570 -0.045 0.000 2.533 166 I HA -0.095 4.073 4.170 -0.003 0.000 0.284 166 I C 1.056 177.106 176.117 -0.110 0.000 1.109 166 I CA -0.091 61.172 61.300 -0.061 0.000 1.412 166 I CB 0.655 38.641 38.000 -0.023 0.000 1.396 166 I HN 0.442 nan 8.210 nan 0.000 0.543 167 L N 5.316 126.457 121.223 -0.136 0.000 2.202 167 L HA 0.068 4.407 4.340 -0.003 0.000 0.205 167 L C 0.533 177.180 176.870 -0.372 0.000 1.083 167 L CA 1.423 56.152 54.840 -0.184 0.000 0.790 167 L CB -0.848 41.141 42.059 -0.116 0.000 0.942 167 L HN 0.847 nan 8.230 nan 0.000 0.452 168 D N -4.325 115.810 120.400 -0.442 0.000 2.812 168 D HA 0.284 4.922 4.640 -0.003 0.000 0.318 168 D C -0.560 175.169 176.300 -0.952 0.000 1.234 168 D CA -0.476 53.055 54.000 -0.781 0.000 0.989 168 D CB 0.246 40.807 40.800 -0.398 0.000 1.442 168 D HN -0.191 nan 8.370 nan 0.000 0.537 169 F N -0.534 119.213 119.950 -0.339 0.000 2.835 169 F HA 0.590 5.115 4.527 -0.003 0.000 0.342 169 F C 1.290 176.702 175.800 -0.647 0.000 1.202 169 F CA -0.445 57.263 58.000 -0.486 0.000 1.240 169 F CB 1.138 39.995 39.000 -0.239 0.000 1.005 169 F HN 0.789 nan 8.300 nan 0.000 0.507 170 G N 0.970 109.291 108.800 -0.798 0.000 2.137 170 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.237 170 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.237 170 G C -0.045 174.749 174.900 -0.176 0.000 1.002 170 G CA -0.410 44.464 45.100 -0.376 0.000 0.702 170 G HN 0.340 nan 8.290 nan 0.000 0.515 171 L N 0.554 121.670 121.223 -0.180 0.000 2.454 171 L HA 0.568 4.906 4.340 -0.003 0.000 0.284 171 L C 0.753 177.556 176.870 -0.111 0.000 1.139 171 L CA 0.423 55.194 54.840 -0.114 0.000 0.911 171 L CB 0.629 42.627 42.059 -0.103 0.000 1.262 171 L HN 0.431 nan 8.230 nan 0.000 0.453 172 A N 2.334 125.103 122.820 -0.085 0.000 2.375 172 A HA 0.909 5.227 4.320 -0.003 0.000 0.295 172 A C 0.027 177.581 177.584 -0.050 0.000 1.066 172 A CA 0.012 52.005 52.037 -0.073 0.000 0.722 172 A CB 1.449 20.413 19.000 -0.061 0.000 1.206 172 A HN 0.665 nan 8.150 nan 0.000 0.435 173 R N 0.402 120.879 120.500 -0.039 0.000 2.727 173 R HA 0.736 5.074 4.340 -0.003 0.000 0.105 173 R C 1.498 177.846 176.300 0.080 0.000 1.231 173 R CA 1.393 57.517 56.100 0.040 0.000 1.026 173 R CB -0.799 29.520 30.300 0.031 0.000 0.891 173 R HN 1.603 nan 8.270 nan 0.000 0.392 174 Q N 0.481 120.233 119.800 -0.080 0.000 2.282 174 Q HA 0.762 5.101 4.340 -0.003 0.000 0.206 174 Q C 1.165 177.014 176.000 -0.252 0.000 0.878 174 Q CA 0.612 56.193 55.803 -0.369 0.000 0.944 174 Q CB -0.063 28.198 28.738 -0.796 0.000 1.100 174 Q HN 1.347 nan 8.270 nan 0.000 0.509 175 A N 0.932 123.648 122.820 -0.175 0.000 2.409 175 A HA 0.490 4.808 4.320 -0.003 0.000 0.246 175 A C 0.609 178.126 177.584 -0.111 0.000 1.099 175 A CA 0.256 52.205 52.037 -0.147 0.000 0.789 175 A CB -0.789 18.130 19.000 -0.136 0.000 1.053 175 A HN 0.901 nan 8.150 nan 0.000 0.503 176 D N -0.647 119.699 120.400 -0.091 0.000 2.581 176 D HA 0.424 5.062 4.640 -0.003 0.000 0.238 176 D C 0.491 176.757 176.300 -0.056 0.000 1.145 176 D CA 0.742 54.703 54.000 -0.065 0.000 0.866 176 D CB -0.197 40.576 40.800 -0.045 0.000 1.151 176 D HN 1.096 nan 8.370 nan 0.000 0.500 177 E N -0.143 120.028 120.200 -0.047 0.000 2.812 177 E HA 0.486 4.834 4.350 -0.003 0.000 0.211 177 E C 1.152 177.735 176.600 -0.029 0.000 0.986 177 E CA 0.953 57.330 56.400 -0.038 0.000 1.119 177 E CB -0.737 28.943 29.700 -0.034 0.000 1.046 177 E HN 0.919 nan 8.360 nan 0.000 0.474 178 E N -0.688 119.496 120.200 -0.027 0.000 2.044 178 E HA 0.346 4.694 4.350 -0.003 0.000 0.209 178 E C 2.359 178.949 176.600 -0.017 0.000 0.917 178 E CA 1.633 58.021 56.400 -0.020 0.000 0.963 178 E CB -0.982 28.708 29.700 -0.017 0.000 0.919 178 E HN 1.097 nan 8.360 nan 0.000 0.528 179 M N 0.450 120.042 119.600 -0.013 0.000 2.630 179 M HA 0.399 4.877 4.480 -0.003 0.000 0.254 179 M C 2.364 178.657 176.300 -0.013 0.000 1.092 179 M CA 2.400 57.695 55.300 -0.009 0.000 1.087 179 M CB -1.706 30.892 32.600 -0.003 0.000 1.453 179 M HN 0.791 nan 8.290 nan 0.000 0.509 180 T N -1.667 112.876 114.554 -0.019 0.000 3.037 180 T HA 0.454 4.802 4.350 -0.003 0.000 0.251 180 T C 1.981 176.659 174.700 -0.037 0.000 1.079 180 T CA 1.285 63.369 62.100 -0.026 0.000 1.067 180 T CB -0.243 68.606 68.868 -0.032 0.000 0.948 180 T HN 0.606 nan 8.240 nan 0.000 0.496 181 G N -0.986 107.794 108.800 -0.033 0.000 2.656 181 G HA2 0.295 4.253 3.960 -0.003 0.000 0.211 181 G HA3 0.295 4.253 3.960 -0.003 0.000 0.211 181 G C 1.583 176.465 174.900 -0.031 0.000 1.137 181 G CA 1.157 46.237 45.100 -0.033 0.000 0.802 181 G HN 0.606 nan 8.290 nan 0.000 0.527 182 Y N 0.366 120.651 120.300 -0.025 0.000 2.224 182 Y HA 0.173 4.721 4.550 -0.003 0.000 0.289 182 Y C 3.048 178.927 175.900 -0.035 0.000 1.146 182 Y CA 1.917 60.004 58.100 -0.022 0.000 1.182 182 Y CB -0.900 37.552 38.460 -0.013 0.000 0.983 182 Y HN 0.324 nan 8.280 nan 0.000 0.524 183 V N 0.689 120.580 119.914 -0.038 0.000 2.626 183 V HA 0.338 4.456 4.120 -0.003 0.000 0.252 183 V C 1.874 177.914 176.094 -0.090 0.000 1.067 183 V CA 1.183 63.450 62.300 -0.055 0.000 1.081 183 V CB -1.439 30.365 31.823 -0.031 0.000 0.686 183 V HN 1.013 nan 8.190 nan 0.000 0.468 184 A N 1.322 124.097 122.820 -0.074 0.000 2.473 184 A HA 0.431 4.749 4.320 -0.003 0.000 0.282 184 A C 0.745 178.262 177.584 -0.111 0.000 1.163 184 A CA 0.846 52.836 52.037 -0.079 0.000 0.827 184 A CB -0.780 18.190 19.000 -0.049 0.000 1.098 184 A HN 0.691 nan 8.150 nan 0.000 0.515 185 T N 1.498 115.946 114.554 -0.176 0.000 2.919 185 T HA 0.275 4.623 4.350 -0.003 0.000 0.302 185 T C 1.193 175.823 174.700 -0.117 0.000 1.031 185 T CA -0.063 61.842 62.100 -0.324 0.000 1.127 185 T CB 0.219 68.708 68.868 -0.631 0.000 0.952 185 T HN 0.741 nan 8.240 nan 0.000 0.540 186 R N 2.652 123.095 120.500 -0.095 0.000 2.432 186 R HA 0.167 4.505 4.340 -0.003 0.000 0.260 186 R C 0.789 177.228 176.300 0.232 0.000 0.935 186 R CA -0.399 55.754 56.100 0.088 0.000 1.080 186 R CB 0.030 30.386 30.300 0.093 0.000 1.155 186 R HN 0.536 nan 8.270 nan 0.000 0.531 187 W N 0.337 121.648 121.300 0.020 0.000 2.465 187 W HA 0.011 4.669 4.660 -0.003 0.000 0.268 187 W C 0.488 176.803 176.519 -0.339 0.000 1.242 187 W CA 0.353 57.571 57.345 -0.211 0.000 1.248 187 W CB -0.467 28.733 29.460 -0.434 0.000 1.118 187 W HN 0.191 nan 8.180 nan 0.000 0.587 188 Y N -0.897 119.631 120.300 0.381 0.000 2.481 188 Y HA 0.283 4.830 4.550 -0.004 0.000 0.247 188 Y C 1.196 177.305 175.900 0.348 0.000 1.151 188 Y CA -0.594 57.713 58.100 0.345 0.000 1.238 188 Y CB -0.217 38.373 38.460 0.215 0.000 1.179 188 Y HN -0.419 nan 8.280 nan 0.000 0.524 189 R N 1.665 122.361 120.500 0.326 0.000 2.389 189 R HA 0.464 4.802 4.340 -0.003 0.000 0.295 189 R C 0.309 176.601 176.300 -0.014 0.000 1.075 189 R CA -0.234 55.962 56.100 0.158 0.000 1.005 189 R CB 0.810 31.149 30.300 0.065 0.000 0.987 189 R HN 0.171 nan 8.270 nan 0.000 0.452 190 A N 5.350 128.101 122.820 -0.115 0.000 2.531 190 A HA 0.111 4.429 4.320 -0.003 0.000 0.236 190 A C -1.463 175.797 177.584 -0.539 0.000 1.062 190 A CA -1.013 50.724 52.037 -0.500 0.000 0.760 190 A CB 0.054 18.939 19.000 -0.191 0.000 0.995 190 A HN 0.490 nan 8.150 nan 0.000 0.501 191 P HA -0.182 nan 4.420 nan 0.000 0.217 191 P C 1.369 178.492 177.300 -0.296 0.000 1.150 191 P CA 1.493 64.257 63.100 -0.560 0.000 0.832 191 P CB 0.076 31.358 31.700 -0.696 0.000 0.787 192 E N 0.323 120.377 120.200 -0.244 0.000 2.204 192 E HA -0.151 4.197 4.350 -0.003 0.000 0.195 192 E C 1.920 178.549 176.600 0.048 0.000 0.990 192 E CA 1.177 57.548 56.400 -0.048 0.000 0.821 192 E CB -1.128 28.575 29.700 0.005 0.000 0.750 192 E HN 0.278 nan 8.360 nan 0.000 0.477 193 I N 0.561 121.078 120.570 -0.089 0.000 2.233 193 I HA -0.210 3.958 4.170 -0.003 0.000 0.243 193 I C 2.701 178.798 176.117 -0.033 0.000 1.093 193 I CA 0.783 62.006 61.300 -0.130 0.000 1.380 193 I CB -0.341 37.507 38.000 -0.254 0.000 1.067 193 I HN 0.035 nan 8.210 nan 0.000 0.413 194 M N 0.457 120.018 119.600 -0.065 0.000 2.143 194 M HA -0.216 4.262 4.480 -0.003 0.000 0.258 194 M C 1.967 178.352 176.300 0.142 0.000 1.071 194 M CA 1.899 57.191 55.300 -0.014 0.000 1.088 194 M CB -1.024 31.452 32.600 -0.206 0.000 1.360 194 M HN 0.248 nan 8.290 nan 0.000 0.404 195 L N -0.608 120.678 121.223 0.105 0.000 2.741 195 L HA 0.135 4.473 4.340 -0.003 0.000 0.237 195 L C 0.440 177.445 176.870 0.224 0.000 1.178 195 L CA -0.297 54.667 54.840 0.206 0.000 0.973 195 L CB -0.617 41.519 42.059 0.128 0.000 1.255 195 L HN 0.356 nan 8.230 nan 0.000 0.498 196 N N 0.690 119.505 118.700 0.193 0.000 2.727 196 N HA -0.274 4.464 4.740 -0.003 0.000 0.249 196 N C -0.287 175.359 175.510 0.226 0.000 1.048 196 N CA 0.223 53.377 53.050 0.172 0.000 0.714 196 N CB -0.682 37.888 38.487 0.140 0.000 0.959 196 N HN 0.576 nan 8.380 nan 0.000 0.544 197 W N 1.252 122.592 121.300 0.067 0.000 2.303 197 W HA 0.112 4.772 4.660 0.000 0.000 0.318 197 W C 0.776 177.346 176.519 0.084 0.000 1.362 197 W CA -0.552 56.837 57.345 0.074 0.000 1.234 197 W CB 0.311 29.826 29.460 0.093 0.000 1.248 197 W HN 0.201 nan 8.180 nan 0.000 0.546 198 M N 4.932 124.068 119.600 -0.773 0.000 2.558 198 M HA -0.070 4.408 4.480 -0.003 0.000 0.255 198 M C 0.182 175.674 176.300 -1.347 0.000 1.113 198 M CA 1.047 55.759 55.300 -0.981 0.000 1.097 198 M CB -0.490 31.443 32.600 -1.112 0.000 1.426 198 M HN 0.442 nan 8.290 nan 0.000 0.488 199 H N -0.704 117.640 119.070 -1.210 0.000 2.549 199 H HA 0.199 4.752 4.556 -0.005 0.000 0.253 199 H C -0.443 174.697 175.328 -0.313 0.000 1.170 199 H CA -0.656 54.899 56.048 -0.822 0.000 0.943 199 H CB -0.754 28.543 29.762 -0.774 0.000 1.849 199 H HN 0.270 nan 8.280 nan 0.000 0.603 200 Y N 1.261 121.551 120.300 -0.017 0.000 2.385 200 Y HA 0.211 4.760 4.550 -0.003 0.000 0.346 200 Y C 0.531 176.515 175.900 0.139 0.000 1.270 200 Y CA -0.926 57.332 58.100 0.263 0.000 1.472 200 Y CB 0.448 39.046 38.460 0.230 0.000 1.354 200 Y HN 0.105 nan 8.280 nan 0.000 0.611 201 N N -0.634 118.243 118.700 0.296 0.000 3.427 201 N HA 0.123 4.861 4.740 -0.003 0.000 0.364 201 N C 0.703 176.296 175.510 0.137 0.000 1.538 201 N CA -0.204 52.933 53.050 0.145 0.000 0.662 201 N CB -0.346 38.180 38.487 0.066 0.000 1.881 201 N HN 0.763 nan 8.380 nan 0.000 0.634 202 Q N -0.792 118.975 119.800 -0.055 0.000 2.217 202 Q HA -0.207 4.131 4.340 -0.003 0.000 0.209 202 Q C 0.980 176.901 176.000 -0.131 0.000 0.988 202 Q CA 2.622 58.217 55.803 -0.347 0.000 0.878 202 Q CB -1.211 27.024 28.738 -0.839 0.000 0.909 202 Q HN 0.787 nan 8.270 nan 0.000 0.424 203 T N -0.340 114.228 114.554 0.024 0.000 2.929 203 T HA -0.115 4.233 4.350 -0.003 0.000 0.271 203 T C 1.975 176.794 174.700 0.198 0.000 1.085 203 T CA 1.273 63.451 62.100 0.131 0.000 1.125 203 T CB -0.859 68.088 68.868 0.132 0.000 0.874 203 T HN 0.400 nan 8.240 nan 0.000 0.494 204 V N 0.947 120.977 119.914 0.193 0.000 2.324 204 V HA -0.219 3.899 4.120 -0.003 0.000 0.250 204 V C 2.101 178.341 176.094 0.244 0.000 1.060 204 V CA 2.174 64.585 62.300 0.185 0.000 1.042 204 V CB -0.927 30.951 31.823 0.092 0.000 0.650 204 V HN 0.265 nan 8.190 nan 0.000 0.450 205 D N 0.497 121.054 120.400 0.262 0.000 2.219 205 D HA -0.048 4.591 4.640 -0.003 0.000 0.205 205 D C 2.204 178.645 176.300 0.236 0.000 0.970 205 D CA 1.376 55.530 54.000 0.258 0.000 0.851 205 D CB -0.137 40.862 40.800 0.332 0.000 0.943 205 D HN 0.448 nan 8.370 nan 0.000 0.488 206 I N 0.254 120.981 120.570 0.262 0.000 2.315 206 I HA -0.197 3.971 4.170 -0.003 0.000 0.248 206 I C 2.393 178.634 176.117 0.207 0.000 1.117 206 I CA 0.591 62.017 61.300 0.209 0.000 1.404 206 I CB -0.988 37.133 38.000 0.202 0.000 1.071 206 I HN 0.259 nan 8.210 nan 0.000 0.419 207 W N 2.421 123.786 121.300 0.109 0.000 2.318 207 W HA -0.271 4.388 4.660 -0.002 0.000 0.313 207 W C 2.522 179.127 176.519 0.143 0.000 1.221 207 W CA 2.106 59.520 57.345 0.114 0.000 1.266 207 W CB -0.287 29.231 29.460 0.096 0.000 1.150 207 W HN 0.120 nan 8.180 nan 0.000 0.496 208 S N 0.682 116.603 115.700 0.368 0.000 2.368 208 S HA -0.187 4.282 4.470 -0.003 0.000 0.225 208 S C 1.844 176.538 174.600 0.156 0.000 1.030 208 S CA 1.706 60.087 58.200 0.303 0.000 0.999 208 S CB -0.854 62.495 63.200 0.247 0.000 0.844 208 S HN 0.132 nan 8.310 nan 0.000 0.459 209 V N 1.967 121.934 119.914 0.089 0.000 2.392 209 V HA -0.167 3.951 4.120 -0.003 0.000 0.249 209 V C 2.644 178.742 176.094 0.007 0.000 1.059 209 V CA 1.899 64.221 62.300 0.037 0.000 1.051 209 V CB -1.631 30.210 31.823 0.031 0.000 0.658 209 V HN 0.589 nan 8.190 nan 0.000 0.455 210 G N -0.854 107.914 108.800 -0.054 0.000 2.459 210 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.217 210 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.217 210 G C 1.735 176.542 174.900 -0.155 0.000 1.183 210 G CA 1.450 46.451 45.100 -0.166 0.000 0.776 210 G HN 0.551 nan 8.290 nan 0.000 0.552 211 C N 0.296 119.528 119.300 -0.114 0.000 2.429 211 C HA 0.074 4.533 4.460 -0.003 0.000 0.277 211 C C 2.846 177.941 174.990 0.175 0.000 1.262 211 C CA 0.416 59.444 59.018 0.018 0.000 1.733 211 C CB -1.047 26.785 27.740 0.155 0.000 2.010 211 C HN 0.464 nan 8.230 nan 0.000 0.483 212 I N 0.618 121.320 120.570 0.219 0.000 2.179 212 I HA -0.290 3.878 4.170 -0.003 0.000 0.242 212 I C 2.712 178.879 176.117 0.083 0.000 1.088 212 I CA 1.810 63.206 61.300 0.160 0.000 1.357 212 I CB -0.469 37.556 38.000 0.041 0.000 1.051 212 I HN 0.372 nan 8.210 nan 0.000 0.409 213 M N 0.719 120.339 119.600 0.034 0.000 2.159 213 M HA -0.206 4.272 4.480 -0.003 0.000 0.263 213 M C 2.371 178.646 176.300 -0.042 0.000 1.063 213 M CA 2.105 57.411 55.300 0.009 0.000 1.110 213 M CB -0.124 32.468 32.600 -0.013 0.000 1.374 213 M HN 0.261 nan 8.290 nan 0.000 0.411 214 A N -0.040 122.732 122.820 -0.079 0.000 1.933 214 A HA -0.235 4.084 4.320 -0.003 0.000 0.218 214 A C 1.911 179.540 177.584 0.076 0.000 1.175 214 A CA 2.049 54.067 52.037 -0.033 0.000 0.628 214 A CB -0.801 18.225 19.000 0.043 0.000 0.814 214 A HN 0.731 nan 8.150 nan 0.000 0.444 215 E N -0.131 120.112 120.200 0.072 0.000 2.072 215 E HA -0.094 4.254 4.350 -0.003 0.000 0.190 215 E C 1.883 178.529 176.600 0.075 0.000 0.982 215 E CA 0.783 57.236 56.400 0.089 0.000 0.803 215 E CB -0.211 29.589 29.700 0.167 0.000 0.755 215 E HN 0.621 nan 8.360 nan 0.000 0.453 216 L N 0.510 121.776 121.223 0.071 0.000 2.042 216 L HA -0.212 4.126 4.340 -0.003 0.000 0.210 216 L C 2.499 179.406 176.870 0.062 0.000 1.076 216 L CA 0.981 55.860 54.840 0.064 0.000 0.749 216 L CB -0.386 41.720 42.059 0.079 0.000 0.893 216 L HN 0.259 nan 8.230 nan 0.000 0.432 217 L N -1.095 120.164 121.223 0.059 0.000 2.156 217 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 217 L C 2.499 179.411 176.870 0.070 0.000 1.095 217 L CA 0.974 55.851 54.840 0.062 0.000 0.770 217 L CB -0.273 41.803 42.059 0.028 0.000 0.914 217 L HN 0.360 nan 8.230 nan 0.000 0.439 218 Q N -0.744 119.100 119.800 0.073 0.000 2.392 218 Q HA 0.154 4.492 4.340 -0.003 0.000 0.219 218 Q C 1.300 177.314 176.000 0.023 0.000 0.895 218 Q CA 0.753 56.587 55.803 0.051 0.000 0.929 218 Q CB 1.010 29.776 28.738 0.047 0.000 1.077 218 Q HN 0.516 nan 8.270 nan 0.000 0.532 219 G N 2.895 111.713 108.800 0.030 0.000 2.160 219 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.244 219 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.244 219 G C -0.027 174.884 174.900 0.017 0.000 1.022 219 G CA 0.963 46.077 45.100 0.023 0.000 0.741 219 G HN 0.361 nan 8.290 nan 0.000 0.508 220 K N -1.931 118.477 120.400 0.012 0.000 2.597 220 K HA 0.776 5.094 4.320 -0.003 0.000 0.282 220 K C -0.165 176.418 176.600 -0.030 0.000 0.975 220 K CA -0.517 55.763 56.287 -0.012 0.000 0.867 220 K CB 0.854 33.323 32.500 -0.052 0.000 1.465 220 K HN 1.258 nan 8.250 nan 0.000 0.417 221 A N 1.760 124.536 122.820 -0.073 0.000 2.477 221 A HA 0.217 4.535 4.320 -0.003 0.000 0.246 221 A C 0.809 178.224 177.584 -0.283 0.000 1.078 221 A CA -0.582 51.368 52.037 -0.144 0.000 0.770 221 A CB 0.248 19.052 19.000 -0.328 0.000 1.011 221 A HN 0.720 nan 8.150 nan 0.000 0.494 222 L N 2.117 123.148 121.223 -0.321 0.000 2.023 222 L HA 0.171 4.509 4.340 -0.003 0.000 0.205 222 L C 0.263 176.693 176.870 -0.733 0.000 1.073 222 L CA 1.899 56.400 54.840 -0.566 0.000 0.745 222 L CB -0.328 41.326 42.059 -0.676 0.000 0.900 222 L HN 0.610 nan 8.230 nan 0.000 0.435 223 F N 1.218 121.008 119.950 -0.266 0.000 2.471 223 F HA 0.397 4.922 4.527 -0.003 0.000 0.318 223 F C -2.038 173.440 175.800 -0.536 0.000 1.308 223 F CA -2.684 55.155 58.000 -0.268 0.000 1.162 223 F CB 0.056 39.003 39.000 -0.087 0.000 1.383 223 F HN 0.045 nan 8.300 nan 0.000 0.552 224 P HA 0.113 nan 4.420 nan 0.000 0.230 224 P C 0.662 177.491 177.300 -0.785 0.000 1.791 224 P CA 0.244 62.421 63.100 -1.540 0.000 1.020 224 P CB 0.188 31.147 31.700 -1.236 0.000 1.977 225 G N 1.332 109.932 108.800 -0.333 0.000 2.432 225 G HA2 0.162 4.120 3.960 -0.003 0.000 0.239 225 G HA3 0.162 4.120 3.960 -0.003 0.000 0.239 225 G C 1.046 176.100 174.900 0.256 0.000 1.291 225 G CA -0.244 44.889 45.100 0.054 0.000 0.863 225 G HN 0.354 nan 8.290 nan 0.000 0.560 226 S N -0.232 115.556 115.700 0.146 0.000 2.548 226 S HA 0.209 4.677 4.470 -0.003 0.000 0.215 226 S C 0.434 175.114 174.600 0.134 0.000 0.976 226 S CA 0.581 58.878 58.200 0.162 0.000 0.908 226 S CB -0.061 63.196 63.200 0.096 0.000 0.781 226 S HN 0.862 nan 8.310 nan 0.000 0.519 227 D N -1.927 118.544 120.400 0.119 0.000 2.865 227 D HA 0.178 4.816 4.640 -0.003 0.000 0.343 227 D C 0.198 176.564 176.300 0.110 0.000 1.372 227 D CA -0.876 53.187 54.000 0.106 0.000 0.862 227 D CB -0.364 40.481 40.800 0.075 0.000 1.425 227 D HN -0.125 nan 8.370 nan 0.000 0.501 228 Y N 0.199 120.481 120.300 -0.031 0.000 2.220 228 Y HA 0.043 4.591 4.550 -0.003 0.000 0.291 228 Y C 1.638 177.480 175.900 -0.097 0.000 1.129 228 Y CA 1.347 59.405 58.100 -0.070 0.000 1.161 228 Y CB 0.006 38.392 38.460 -0.123 0.000 0.997 228 Y HN 0.346 nan 8.280 nan 0.000 0.522 229 I N 0.607 121.220 120.570 0.071 0.000 2.202 229 I HA -0.271 3.897 4.170 -0.003 0.000 0.242 229 I C 2.083 178.160 176.117 -0.068 0.000 1.091 229 I CA 1.803 63.087 61.300 -0.027 0.000 1.368 229 I CB -1.483 36.525 38.000 0.013 0.000 1.058 229 I HN 0.299 nan 8.210 nan 0.000 0.410 230 D N 0.270 120.654 120.400 -0.027 0.000 2.149 230 D HA -0.271 4.367 4.640 -0.003 0.000 0.198 230 D C 2.176 178.444 176.300 -0.052 0.000 0.990 230 D CA 1.283 55.268 54.000 -0.025 0.000 0.839 230 D CB 0.149 40.954 40.800 0.007 0.000 0.948 230 D HN 0.181 nan 8.370 nan 0.000 0.460 231 Q N -0.104 119.652 119.800 -0.073 0.000 2.050 231 Q HA -0.065 4.273 4.340 -0.003 0.000 0.202 231 Q C 2.113 177.997 176.000 -0.193 0.000 0.980 231 Q CA 1.366 57.111 55.803 -0.096 0.000 0.840 231 Q CB -0.299 28.388 28.738 -0.085 0.000 0.898 231 Q HN 0.410 nan 8.270 nan 0.000 0.424 232 L N -0.115 120.949 121.223 -0.266 0.000 2.093 232 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 232 L C 2.501 179.264 176.870 -0.178 0.000 1.085 232 L CA 1.341 56.021 54.840 -0.267 0.000 0.755 232 L CB -0.459 41.430 42.059 -0.285 0.000 0.904 232 L HN 0.190 nan 8.230 nan 0.000 0.435 233 K N 0.382 120.709 120.400 -0.121 0.000 2.026 233 K HA -0.179 4.139 4.320 -0.003 0.000 0.208 233 K C 2.330 178.892 176.600 -0.062 0.000 1.048 233 K CA 1.393 57.638 56.287 -0.070 0.000 0.929 233 K CB 0.040 32.515 32.500 -0.041 0.000 0.713 233 K HN 0.158 nan 8.250 nan 0.000 0.439 234 R N 0.179 120.643 120.500 -0.060 0.000 2.096 234 R HA -0.075 4.263 4.340 -0.003 0.000 0.235 234 R C 2.319 178.585 176.300 -0.058 0.000 1.127 234 R CA 1.518 57.626 56.100 0.013 0.000 0.968 234 R CB -0.303 30.047 30.300 0.083 0.000 0.861 234 R HN 0.232 nan 8.270 nan 0.000 0.440 235 I N 0.398 120.737 120.570 -0.384 0.000 2.113 235 I HA -0.313 3.855 4.170 -0.003 0.000 0.238 235 I C 2.258 178.242 176.117 -0.223 0.000 1.070 235 I CA 1.166 62.057 61.300 -0.681 0.000 1.332 235 I CB -0.207 37.434 38.000 -0.599 0.000 1.044 235 I HN 0.131 nan 8.210 nan 0.000 0.402 236 M N 0.117 119.632 119.600 -0.142 0.000 2.149 236 M HA -0.217 4.261 4.480 -0.003 0.000 0.261 236 M C 2.091 178.387 176.300 -0.008 0.000 1.064 236 M CA 1.694 56.958 55.300 -0.060 0.000 1.102 236 M CB -1.353 31.212 32.600 -0.059 0.000 1.369 236 M HN 0.282 nan 8.290 nan 0.000 0.408 237 E N -0.470 119.732 120.200 0.004 0.000 2.265 237 E HA -0.108 4.240 4.350 -0.003 0.000 0.196 237 E C 2.056 178.694 176.600 0.063 0.000 0.996 237 E CA 0.836 57.254 56.400 0.030 0.000 0.832 237 E CB 0.086 29.804 29.700 0.030 0.000 0.756 237 E HN 0.306 nan 8.360 nan 0.000 0.491 238 V N 0.102 120.090 119.914 0.123 0.000 2.581 238 V HA -0.102 4.016 4.120 -0.003 0.000 0.240 238 V C 2.129 178.305 176.094 0.138 0.000 1.054 238 V CA 1.124 63.522 62.300 0.164 0.000 1.076 238 V CB 0.619 32.653 31.823 0.352 0.000 0.748 238 V HN 0.256 nan 8.190 nan 0.000 0.474 239 V N -1.262 118.738 119.914 0.144 0.000 3.235 239 V HA 0.610 4.728 4.120 -0.003 0.000 0.259 239 V C 0.954 177.093 176.094 0.075 0.000 1.133 239 V CA 0.523 62.903 62.300 0.133 0.000 1.128 239 V CB -0.825 31.120 31.823 0.203 0.000 0.757 239 V HN 0.860 nan 8.190 nan 0.000 0.469 240 G N 1.062 109.890 108.800 0.048 0.000 2.712 240 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.686 240 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.686 240 G C -0.233 174.671 174.900 0.007 0.000 1.321 240 G CA -0.275 44.839 45.100 0.024 0.000 0.813 240 G HN 1.414 nan 8.290 nan 0.000 0.599 241 T N 0.739 115.291 114.554 -0.004 0.000 2.919 241 T HA 0.612 4.960 4.350 -0.003 0.000 0.302 241 T C -1.280 173.410 174.700 -0.016 0.000 1.031 241 T CA -0.284 61.807 62.100 -0.016 0.000 1.127 241 T CB 1.529 70.388 68.868 -0.014 0.000 0.952 241 T HN 0.729 nan 8.240 nan 0.000 0.540 242 P HA 0.233 nan 4.420 nan 0.000 0.276 242 P C 0.050 177.331 177.300 -0.030 0.000 1.244 242 P CA -0.607 62.473 63.100 -0.034 0.000 0.801 242 P CB 0.663 32.329 31.700 -0.058 0.000 1.006 243 S N 1.049 116.732 115.700 -0.028 0.000 2.584 243 S HA 0.119 4.588 4.470 -0.003 0.000 0.270 243 S C -1.639 172.939 174.600 -0.038 0.000 1.346 243 S CA -0.729 57.455 58.200 -0.027 0.000 1.018 243 S CB -0.524 62.663 63.200 -0.023 0.000 0.899 243 S HN 0.281 nan 8.310 nan 0.000 0.542 244 P HA -0.135 nan 4.420 nan 0.000 0.216 244 P C 0.940 178.211 177.300 -0.048 0.000 1.150 244 P CA 1.452 64.530 63.100 -0.038 0.000 0.843 244 P CB -0.054 31.629 31.700 -0.028 0.000 0.787 245 E N -0.985 119.189 120.200 -0.044 0.000 2.106 245 E HA -0.095 4.253 4.350 -0.003 0.000 0.192 245 E C 1.976 178.530 176.600 -0.078 0.000 0.984 245 E CA 0.849 57.218 56.400 -0.050 0.000 0.806 245 E CB -1.122 28.557 29.700 -0.035 0.000 0.750 245 E HN 0.059 nan 8.360 nan 0.000 0.458 246 V N 0.903 120.770 119.914 -0.078 0.000 2.379 246 V HA -0.164 3.955 4.120 -0.003 0.000 0.245 246 V C 2.116 178.119 176.094 -0.153 0.000 1.044 246 V CA 1.157 63.393 62.300 -0.107 0.000 1.036 246 V CB -0.360 31.417 31.823 -0.077 0.000 0.664 246 V HN 0.217 nan 8.190 nan 0.000 0.453 247 L N 1.338 122.489 121.223 -0.119 0.000 2.079 247 L HA -0.122 4.216 4.340 -0.003 0.000 0.210 247 L C 2.357 179.133 176.870 -0.156 0.000 1.081 247 L CA 2.361 57.125 54.840 -0.126 0.000 0.752 247 L CB -0.965 41.047 42.059 -0.079 0.000 0.896 247 L HN 0.250 nan 8.230 nan 0.000 0.433 248 A N -0.330 122.407 122.820 -0.138 0.000 2.121 248 A HA -0.158 4.161 4.320 -0.003 0.000 0.218 248 A C 1.810 179.237 177.584 -0.262 0.000 1.154 248 A CA 1.526 53.488 52.037 -0.124 0.000 0.679 248 A CB -0.582 18.378 19.000 -0.066 0.000 0.795 248 A HN 0.687 nan 8.150 nan 0.000 0.458 249 K N -0.417 119.705 120.400 -0.462 0.000 2.564 249 K HA 0.431 4.749 4.320 -0.003 0.000 0.205 249 K C 0.398 176.149 176.600 -1.415 0.000 1.053 249 K CA 0.322 56.039 56.287 -0.950 0.000 1.072 249 K CB -0.166 32.044 32.500 -0.483 0.000 0.822 249 K HN 0.509 nan 8.250 nan 0.000 0.497 250 I N -2.835 117.163 120.570 -0.955 0.000 4.541 250 I HA 0.244 4.412 4.170 -0.003 0.000 0.337 250 I C -0.462 175.502 176.117 -0.255 0.000 1.338 250 I CA -0.637 60.251 61.300 -0.688 0.000 1.244 250 I CB 1.097 38.878 38.000 -0.364 0.000 1.417 250 I HN 0.114 nan 8.210 nan 0.000 0.501 251 S N 0.716 116.350 115.700 -0.110 0.000 2.556 251 S HA 0.633 5.101 4.470 -0.003 0.000 0.271 251 S C -0.064 174.757 174.600 0.368 0.000 1.135 251 S CA -0.108 58.196 58.200 0.172 0.000 0.858 251 S CB 1.575 64.813 63.200 0.062 0.000 1.114 251 S HN 0.374 nan 8.310 nan 0.000 0.468 252 S N 0.817 116.716 115.700 0.332 0.000 2.576 252 S HA 0.215 4.683 4.470 -0.003 0.000 0.272 252 S C 0.916 175.599 174.600 0.139 0.000 1.352 252 S CA -0.184 58.165 58.200 0.249 0.000 1.021 252 S CB 0.014 63.330 63.200 0.195 0.000 0.887 252 S HN 0.813 nan 8.310 nan 0.000 0.542 253 E N 0.519 120.759 120.200 0.066 0.000 2.130 253 E HA -0.211 4.137 4.350 -0.003 0.000 0.196 253 E C 1.727 178.229 176.600 -0.162 0.000 0.998 253 E CA 1.671 58.025 56.400 -0.077 0.000 0.806 253 E CB -0.282 29.309 29.700 -0.182 0.000 0.738 253 E HN 0.708 nan 8.360 nan 0.000 0.459 254 H N -0.739 118.310 119.070 -0.034 0.000 2.470 254 H HA 0.079 4.633 4.556 -0.004 0.000 0.289 254 H C 1.830 177.006 175.328 -0.255 0.000 1.033 254 H CA 1.147 57.128 56.048 -0.111 0.000 1.331 254 H CB 0.173 29.893 29.762 -0.069 0.000 1.414 254 H HN 0.147 nan 8.280 nan 0.000 0.545 255 A N 0.900 123.698 122.820 -0.038 0.000 2.218 255 A HA -0.002 4.316 4.320 -0.003 0.000 0.209 255 A C 2.315 179.817 177.584 -0.136 0.000 1.168 255 A CA -0.035 51.928 52.037 -0.123 0.000 0.804 255 A CB -0.152 18.989 19.000 0.235 0.000 0.834 255 A HN 0.218 nan 8.150 nan 0.000 0.482 256 R N 0.090 120.528 120.500 -0.104 0.000 2.083 256 R HA -0.154 4.184 4.340 -0.003 0.000 0.237 256 R C 2.422 178.663 176.300 -0.099 0.000 1.137 256 R CA 2.101 58.157 56.100 -0.073 0.000 0.951 256 R CB -1.012 29.247 30.300 -0.068 0.000 0.851 256 R HN 0.722 nan 8.270 nan 0.000 0.434 257 T N -0.461 113.979 114.554 -0.189 0.000 2.684 257 T HA -0.261 4.087 4.350 -0.003 0.000 0.267 257 T C 1.704 176.374 174.700 -0.051 0.000 1.032 257 T CA 1.797 63.798 62.100 -0.164 0.000 1.155 257 T CB -0.799 67.921 68.868 -0.246 0.000 0.857 257 T HN 0.215 nan 8.240 nan 0.000 0.457 258 Y N 1.316 121.656 120.300 0.066 0.000 2.315 258 Y HA 0.153 4.701 4.550 -0.004 0.000 0.288 258 Y C 2.326 178.244 175.900 0.029 0.000 1.154 258 Y CA -0.337 57.809 58.100 0.076 0.000 1.229 258 Y CB -0.712 37.843 38.460 0.158 0.000 0.980 258 Y HN 0.341 nan 8.280 nan 0.000 0.540 259 I N -1.259 119.385 120.570 0.123 0.000 2.927 259 I HA -0.129 4.039 4.170 -0.003 0.000 0.268 259 I C 1.888 178.019 176.117 0.024 0.000 1.153 259 I CA 0.403 61.733 61.300 0.050 0.000 1.459 259 I CB -0.223 37.783 38.000 0.011 0.000 1.149 259 I HN 0.073 nan 8.210 nan 0.000 0.443 260 Q N 0.785 120.593 119.800 0.012 0.000 2.226 260 Q HA -0.142 4.196 4.340 -0.003 0.000 0.204 260 Q C 2.017 178.025 176.000 0.014 0.000 0.975 260 Q CA 1.873 57.677 55.803 0.002 0.000 0.866 260 Q CB -0.088 28.641 28.738 -0.014 0.000 0.915 260 Q HN 0.508 nan 8.270 nan 0.000 0.440 261 S N -0.557 115.163 115.700 0.033 0.000 2.593 261 S HA 0.163 4.631 4.470 -0.003 0.000 0.217 261 S C 0.544 175.168 174.600 0.038 0.000 0.966 261 S CA -0.274 57.950 58.200 0.039 0.000 0.914 261 S CB -0.032 63.204 63.200 0.060 0.000 0.776 261 S HN 0.107 nan 8.310 nan 0.000 0.523 262 L N 2.654 123.897 121.223 0.033 0.000 2.399 262 L HA 0.462 4.800 4.340 -0.003 0.000 0.266 262 L C -2.103 174.773 176.870 0.011 0.000 1.114 262 L CA -2.357 52.496 54.840 0.021 0.000 0.804 262 L CB 0.245 42.312 42.059 0.015 0.000 1.146 262 L HN 0.041 nan 8.230 nan 0.000 0.451 263 P HA 0.229 nan 4.420 nan 0.000 0.275 263 P C -2.621 174.680 177.300 0.001 0.000 1.227 263 P CA -1.511 61.591 63.100 0.004 0.000 0.781 263 P CB 0.027 31.729 31.700 0.004 0.000 0.906 264 P HA 0.201 nan 4.420 nan 0.000 0.264 264 P C -0.359 176.940 177.300 -0.001 0.000 1.193 264 P CA 0.745 63.844 63.100 -0.002 0.000 0.763 264 P CB 0.280 31.979 31.700 -0.002 0.000 0.810 265 M N 4.907 124.507 119.600 -0.000 0.000 2.327 265 M HA 0.410 4.888 4.480 -0.003 0.000 0.298 265 M C -2.528 173.775 176.300 0.005 0.000 1.065 265 M CA -2.168 53.133 55.300 0.002 0.000 0.916 265 M CB 2.769 35.370 32.600 0.002 0.000 1.630 265 M HN 0.140 nan 8.290 nan 0.000 0.442 266 P HA 0.123 nan 4.420 nan 0.000 0.276 266 P C -1.339 175.971 177.300 0.018 0.000 1.252 266 P CA -0.591 62.515 63.100 0.011 0.000 0.802 266 P CB 0.479 32.185 31.700 0.009 0.000 1.035 267 Q N 1.178 120.992 119.800 0.024 0.000 2.300 267 Q HA 0.037 4.376 4.340 -0.003 0.000 0.280 267 Q C -0.305 175.713 176.000 0.030 0.000 1.033 267 Q CA 0.276 56.101 55.803 0.036 0.000 0.903 267 Q CB 0.315 29.077 28.738 0.039 0.000 1.195 267 Q HN 0.256 nan 8.270 nan 0.000 0.386 268 K N 2.610 123.031 120.400 0.034 0.000 2.202 268 K HA 0.047 4.365 4.320 -0.003 0.000 0.264 268 K C -0.488 176.126 176.600 0.023 0.000 1.010 268 K CA -0.521 55.777 56.287 0.020 0.000 0.940 268 K CB 0.572 33.077 32.500 0.009 0.000 0.983 268 K HN 0.582 nan 8.250 nan 0.000 0.475 269 D N 2.753 123.159 120.400 0.011 0.000 2.338 269 D HA 0.007 4.645 4.640 -0.003 0.000 0.255 269 D C 0.887 177.198 176.300 0.020 0.000 1.237 269 D CA 0.171 54.181 54.000 0.017 0.000 0.883 269 D CB 0.589 41.393 40.800 0.007 0.000 1.087 269 D HN 0.393 nan 8.370 nan 0.000 0.485 270 L N 2.698 123.956 121.223 0.057 0.000 2.362 270 L HA -0.113 4.225 4.340 -0.003 0.000 0.219 270 L C 2.251 179.202 176.870 0.136 0.000 1.134 270 L CA 0.319 55.235 54.840 0.126 0.000 0.807 270 L CB -0.189 41.992 42.059 0.202 0.000 0.927 270 L HN 0.335 nan 8.230 nan 0.000 0.447 271 S N -0.223 115.519 115.700 0.071 0.000 2.400 271 S HA -0.154 4.314 4.470 -0.003 0.000 0.232 271 S C 2.147 176.762 174.600 0.026 0.000 1.025 271 S CA 1.664 59.895 58.200 0.052 0.000 0.993 271 S CB -0.051 63.166 63.200 0.028 0.000 0.808 271 S HN 0.641 nan 8.310 nan 0.000 0.478 272 S N 0.781 116.477 115.700 -0.007 0.000 2.456 272 S HA 0.185 4.653 4.470 -0.003 0.000 0.224 272 S C 1.712 176.246 174.600 -0.110 0.000 1.035 272 S CA 0.104 58.278 58.200 -0.044 0.000 0.940 272 S CB -0.482 62.694 63.200 -0.040 0.000 0.799 272 S HN 0.424 nan 8.310 nan 0.000 0.508 273 I N 0.268 120.729 120.570 -0.181 0.000 2.226 273 I HA -0.044 4.124 4.170 -0.003 0.000 0.245 273 I C 0.566 176.322 176.117 -0.602 0.000 1.100 273 I CA 1.245 62.279 61.300 -0.443 0.000 1.374 273 I CB -0.228 37.403 38.000 -0.615 0.000 1.057 273 I HN 0.199 nan 8.210 nan 0.000 0.413 274 F N 0.687 120.592 119.950 -0.076 0.000 2.942 274 F HA 0.326 4.851 4.527 -0.003 0.000 0.324 274 F C 1.518 177.282 175.800 -0.059 0.000 1.265 274 F CA -0.575 57.377 58.000 -0.079 0.000 1.255 274 F CB -0.331 38.610 39.000 -0.098 0.000 1.048 274 F HN -0.182 nan 8.300 nan 0.000 0.512 275 R N 0.975 121.496 120.500 0.036 0.000 2.248 275 R HA -0.228 4.110 4.340 -0.003 0.000 0.236 275 R C 1.709 178.029 176.300 0.034 0.000 1.111 275 R CA 1.900 58.011 56.100 0.020 0.000 0.894 275 R CB -1.112 29.180 30.300 -0.013 0.000 0.905 275 R HN 0.510 nan 8.270 nan 0.000 0.426 276 G N -0.548 108.273 108.800 0.035 0.000 3.959 276 G HA2 0.475 4.433 3.960 -0.003 0.000 0.298 276 G HA3 0.475 4.433 3.960 -0.003 0.000 0.298 276 G C -0.325 174.598 174.900 0.039 0.000 1.211 276 G CA 0.245 45.364 45.100 0.031 0.000 1.001 276 G HN 0.493 nan 8.290 nan 0.000 0.561 277 A N 0.423 123.273 122.820 0.050 0.000 2.302 277 A HA 0.510 4.828 4.320 -0.003 0.000 0.285 277 A C 0.599 178.188 177.584 0.009 0.000 1.105 277 A CA -0.679 51.376 52.037 0.030 0.000 0.816 277 A CB 0.406 19.414 19.000 0.013 0.000 1.067 277 A HN 0.267 nan 8.150 nan 0.000 0.489 278 N N 1.501 120.209 118.700 0.013 0.000 2.315 278 N HA -0.021 4.717 4.740 -0.003 0.000 0.270 278 N C -1.710 173.775 175.510 -0.041 0.000 1.329 278 N CA -1.109 51.953 53.050 0.021 0.000 0.860 278 N CB 0.574 39.127 38.487 0.110 0.000 1.095 278 N HN 0.201 nan 8.380 nan 0.000 0.487 279 P HA -0.197 nan 4.420 nan 0.000 0.218 279 P C 1.501 178.775 177.300 -0.042 0.000 1.152 279 P CA 1.210 64.297 63.100 -0.022 0.000 0.857 279 P CB 0.209 31.911 31.700 0.004 0.000 0.787 280 L N -1.495 119.722 121.223 -0.009 0.000 2.042 280 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 280 L C 2.481 179.156 176.870 -0.324 0.000 1.076 280 L CA 1.749 56.606 54.840 0.029 0.000 0.749 280 L CB -1.337 40.842 42.059 0.200 0.000 0.893 280 L HN -0.013 nan 8.230 nan 0.000 0.432 281 A N 0.642 123.101 122.820 -0.601 0.000 1.858 281 A HA -0.198 4.120 4.320 -0.003 0.000 0.216 281 A C 2.207 179.424 177.584 -0.611 0.000 1.190 281 A CA 1.667 53.115 52.037 -0.980 0.000 0.617 281 A CB -0.701 17.823 19.000 -0.792 0.000 0.827 281 A HN 0.334 nan 8.150 nan 0.000 0.443 282 I N -0.284 120.060 120.570 -0.376 0.000 2.163 282 I HA -0.300 3.868 4.170 -0.003 0.000 0.243 282 I C 2.314 178.306 176.117 -0.209 0.000 1.085 282 I CA 2.009 63.148 61.300 -0.267 0.000 1.347 282 I CB -0.557 37.391 38.000 -0.087 0.000 1.044 282 I HN 0.456 nan 8.210 nan 0.000 0.408 283 D N 0.849 121.163 120.400 -0.145 0.000 2.106 283 D HA -0.256 4.382 4.640 -0.003 0.000 0.191 283 D C 2.053 178.276 176.300 -0.129 0.000 0.997 283 D CA 1.501 55.466 54.000 -0.059 0.000 0.834 283 D CB -0.017 40.830 40.800 0.078 0.000 0.956 283 D HN 0.161 nan 8.370 nan 0.000 0.448 284 L N 0.230 121.241 121.223 -0.353 0.000 1.994 284 L HA -0.073 4.265 4.340 -0.003 0.000 0.208 284 L C 2.231 178.928 176.870 -0.288 0.000 1.071 284 L CA 1.506 56.065 54.840 -0.468 0.000 0.745 284 L CB -0.734 40.837 42.059 -0.814 0.000 0.892 284 L HN 0.233 nan 8.230 nan 0.000 0.431 285 L N -0.326 120.683 121.223 -0.356 0.000 2.103 285 L HA -0.255 4.083 4.340 -0.003 0.000 0.215 285 L C 2.384 179.144 176.870 -0.182 0.000 1.080 285 L CA 1.520 56.168 54.840 -0.319 0.000 0.764 285 L CB -1.414 40.325 42.059 -0.532 0.000 0.890 285 L HN 0.539 nan 8.230 nan 0.000 0.435 286 G N -0.814 107.908 108.800 -0.129 0.000 2.598 286 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.215 286 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.215 286 G C 1.639 176.534 174.900 -0.008 0.000 1.131 286 G CA 0.055 45.132 45.100 -0.038 0.000 0.785 286 G HN 0.352 nan 8.290 nan 0.000 0.539 287 R N -0.924 119.562 120.500 -0.023 0.000 2.312 287 R HA 0.380 4.718 4.340 -0.003 0.000 0.205 287 R C 1.933 178.252 176.300 0.031 0.000 0.904 287 R CA 0.063 56.175 56.100 0.021 0.000 1.052 287 R CB 0.120 30.443 30.300 0.038 0.000 1.014 287 R HN 0.354 nan 8.270 nan 0.000 0.503 288 M N -0.294 119.299 119.600 -0.012 0.000 2.858 288 M HA 0.135 4.613 4.480 -0.003 0.000 0.255 288 M C 0.544 176.832 176.300 -0.019 0.000 1.336 288 M CA 0.590 55.886 55.300 -0.007 0.000 1.220 288 M CB 0.528 33.084 32.600 -0.074 0.000 1.252 288 M HN -0.033 nan 8.290 nan 0.000 0.538 289 L N 2.204 123.346 121.223 -0.135 0.000 2.583 289 L HA 0.207 4.545 4.340 -0.003 0.000 0.239 289 L C -0.891 176.052 176.870 0.121 0.000 1.347 289 L CA -0.515 54.155 54.840 -0.284 0.000 1.246 289 L CB -0.705 41.165 42.059 -0.315 0.000 1.496 289 L HN -0.020 nan 8.230 nan 0.000 0.413 290 V N 0.999 121.093 119.914 0.301 0.000 2.459 290 V HA 0.193 4.311 4.120 -0.003 0.000 0.295 290 V C 1.238 177.538 176.094 0.344 0.000 1.029 290 V CA -0.550 61.915 62.300 0.275 0.000 0.874 290 V CB 2.372 34.295 31.823 0.165 0.000 0.985 290 V HN 0.470 nan 8.190 nan 0.000 0.438 291 L N 1.335 122.683 121.223 0.210 0.000 2.046 291 L HA -0.040 4.298 4.340 -0.003 0.000 0.208 291 L C 1.238 178.105 176.870 -0.005 0.000 1.077 291 L CA 1.242 56.108 54.840 0.043 0.000 0.747 291 L CB -0.071 41.976 42.059 -0.020 0.000 0.896 291 L HN 0.723 nan 8.230 nan 0.000 0.432 292 D N 0.080 120.491 120.400 0.018 0.000 2.416 292 D HA 0.008 4.646 4.640 -0.003 0.000 0.240 292 D C 1.209 177.524 176.300 0.026 0.000 1.250 292 D CA 0.115 54.108 54.000 -0.011 0.000 0.967 292 D CB 0.929 41.726 40.800 -0.005 0.000 1.059 292 D HN 0.015 nan 8.370 nan 0.000 0.512 293 S N 2.474 118.181 115.700 0.011 0.000 2.428 293 S HA -0.224 4.244 4.470 -0.003 0.000 0.240 293 S C 1.550 176.193 174.600 0.072 0.000 1.036 293 S CA 0.768 59.005 58.200 0.063 0.000 1.009 293 S CB 0.057 63.294 63.200 0.060 0.000 0.803 293 S HN 0.613 nan 8.310 nan 0.000 0.486 294 D N 1.177 121.603 120.400 0.044 0.000 2.092 294 D HA -0.123 4.515 4.640 -0.003 0.000 0.193 294 D C 2.021 178.355 176.300 0.056 0.000 0.994 294 D CA 1.135 55.163 54.000 0.047 0.000 0.828 294 D CB -0.056 40.760 40.800 0.026 0.000 0.963 294 D HN 0.521 nan 8.370 nan 0.000 0.450 295 Q N 0.125 119.958 119.800 0.055 0.000 2.369 295 Q HA -0.000 4.338 4.340 -0.003 0.000 0.206 295 Q C 0.805 176.851 176.000 0.078 0.000 0.963 295 Q CA 0.192 56.031 55.803 0.061 0.000 0.894 295 Q CB 0.255 29.026 28.738 0.055 0.000 0.965 295 Q HN 0.119 nan 8.270 nan 0.000 0.475 296 R N 1.519 122.076 120.500 0.096 0.000 2.570 296 R HA 0.035 4.373 4.340 -0.003 0.000 0.277 296 R C -0.164 176.199 176.300 0.104 0.000 1.039 296 R CA -0.266 55.903 56.100 0.114 0.000 1.065 296 R CB 0.512 30.901 30.300 0.148 0.000 0.964 296 R HN -0.035 nan 8.270 nan 0.000 0.428 297 V N 1.784 121.759 119.914 0.103 0.000 2.872 297 V HA 0.070 4.188 4.120 -0.003 0.000 0.307 297 V C 0.727 176.894 176.094 0.121 0.000 1.072 297 V CA -0.541 61.824 62.300 0.108 0.000 1.148 297 V CB 1.041 32.933 31.823 0.115 0.000 0.954 297 V HN 0.894 nan 8.190 nan 0.000 0.490 298 S N 3.179 118.951 115.700 0.121 0.000 2.634 298 S HA 0.603 5.071 4.470 -0.003 0.000 0.261 298 S C 1.306 175.996 174.600 0.149 0.000 1.271 298 S CA -0.136 58.148 58.200 0.141 0.000 0.985 298 S CB 1.287 64.563 63.200 0.126 0.000 0.968 298 S HN 1.545 nan 8.310 nan 0.000 0.568 299 A N 0.981 123.905 122.820 0.172 0.000 1.930 299 A HA 0.219 4.537 4.320 -0.003 0.000 0.217 299 A C 2.378 180.009 177.584 0.079 0.000 1.175 299 A CA 1.638 53.733 52.037 0.098 0.000 0.627 299 A CB -1.732 17.291 19.000 0.038 0.000 0.815 299 A HN 1.279 nan 8.150 nan 0.000 0.443 300 A N 0.186 123.070 122.820 0.106 0.000 1.841 300 A HA -0.231 4.087 4.320 -0.003 0.000 0.216 300 A C 1.868 179.526 177.584 0.123 0.000 1.199 300 A CA 1.861 53.967 52.037 0.116 0.000 0.621 300 A CB -0.817 18.255 19.000 0.119 0.000 0.835 300 A HN 0.594 nan 8.150 nan 0.000 0.445 301 E N -0.319 119.952 120.200 0.119 0.000 2.130 301 E HA -0.174 4.174 4.350 -0.003 0.000 0.196 301 E C 2.231 178.920 176.600 0.148 0.000 0.998 301 E CA 1.247 57.718 56.400 0.118 0.000 0.806 301 E CB -0.323 29.445 29.700 0.112 0.000 0.738 301 E HN 0.638 nan 8.360 nan 0.000 0.459 302 A N 0.989 123.910 122.820 0.168 0.000 1.873 302 A HA -0.129 4.189 4.320 -0.003 0.000 0.215 302 A C 2.179 179.980 177.584 0.362 0.000 1.186 302 A CA 0.923 53.112 52.037 0.254 0.000 0.616 302 A CB -0.692 18.437 19.000 0.215 0.000 0.823 302 A HN 0.157 nan 8.150 nan 0.000 0.442 303 L N -0.643 120.694 121.223 0.190 0.000 2.211 303 L HA -0.300 4.038 4.340 -0.003 0.000 0.216 303 L C 2.806 179.749 176.870 0.122 0.000 1.092 303 L CA 1.147 56.109 54.840 0.203 0.000 0.767 303 L CB -0.456 41.707 42.059 0.173 0.000 0.894 303 L HN 0.478 nan 8.230 nan 0.000 0.437 304 A N -2.257 120.538 122.820 -0.041 0.000 2.169 304 A HA -0.088 4.230 4.320 -0.003 0.000 0.212 304 A C 1.147 178.704 177.584 -0.044 0.000 1.153 304 A CA 0.074 51.917 52.037 -0.322 0.000 0.756 304 A CB -0.574 18.345 19.000 -0.135 0.000 0.813 304 A HN 0.357 nan 8.150 nan 0.000 0.471 305 H N -0.119 119.008 119.070 0.095 0.000 2.871 305 H HA 0.250 4.804 4.556 -0.003 0.000 0.355 305 H C 1.484 176.843 175.328 0.052 0.000 1.092 305 H CA 0.481 56.579 56.048 0.083 0.000 1.420 305 H CB 1.046 30.876 29.762 0.114 0.000 1.400 305 H HN 0.163 nan 8.280 nan 0.000 0.604 306 A N 4.910 127.620 122.820 -0.183 0.000 2.076 306 A HA -0.249 4.069 4.320 -0.003 0.000 0.220 306 A C 1.975 179.621 177.584 0.104 0.000 1.160 306 A CA 1.254 53.266 52.037 -0.042 0.000 0.653 306 A CB -0.839 18.085 19.000 -0.126 0.000 0.801 306 A HN 0.840 nan 8.150 nan 0.000 0.455 307 Y N -0.476 119.908 120.300 0.141 0.000 2.274 307 Y HA -0.143 4.405 4.550 -0.003 0.000 0.290 307 Y C 0.836 176.524 175.900 -0.352 0.000 1.145 307 Y CA 1.274 59.245 58.100 -0.215 0.000 1.203 307 Y CB -0.243 37.895 38.460 -0.536 0.000 0.984 307 Y HN 0.311 nan 8.280 nan 0.000 0.533 308 F N -0.675 119.378 119.950 0.172 0.000 2.668 308 F HA 0.191 4.716 4.527 -0.003 0.000 0.297 308 F C 1.990 177.825 175.800 0.060 0.000 1.124 308 F CA 0.196 58.272 58.000 0.126 0.000 1.353 308 F CB -0.812 38.384 39.000 0.326 0.000 0.992 308 F HN -0.005 nan 8.300 nan 0.000 0.524 309 S N -1.226 114.531 115.700 0.094 0.000 2.481 309 S HA -0.195 4.273 4.470 -0.003 0.000 0.231 309 S C 1.923 176.476 174.600 -0.078 0.000 0.996 309 S CA 0.628 58.856 58.200 0.048 0.000 0.942 309 S CB -0.201 63.006 63.200 0.011 0.000 0.768 309 S HN 0.358 nan 8.310 nan 0.000 0.520 310 Q N 0.747 120.403 119.800 -0.240 0.000 2.167 310 Q HA 0.013 4.351 4.340 -0.003 0.000 0.202 310 Q C 0.828 176.379 176.000 -0.749 0.000 0.970 310 Q CA 1.625 57.081 55.803 -0.578 0.000 0.855 310 Q CB -0.311 27.884 28.738 -0.905 0.000 0.911 310 Q HN 0.846 nan 8.270 nan 0.000 0.438 311 Y N -2.986 117.206 120.300 -0.179 0.000 2.452 311 Y HA 0.217 4.765 4.550 -0.003 0.000 0.262 311 Y C 0.224 175.869 175.900 -0.425 0.000 1.089 311 Y CA -0.424 57.416 58.100 -0.433 0.000 1.262 311 Y CB 0.015 37.961 38.460 -0.857 0.000 1.236 311 Y HN 0.022 nan 8.280 nan 0.000 0.512 312 H N 2.287 121.289 119.070 -0.114 0.000 3.157 312 H HA 0.094 4.648 4.556 -0.003 0.000 0.299 312 H C -0.868 174.531 175.328 0.118 0.000 0.961 312 H CA 0.399 56.537 56.048 0.150 0.000 1.428 312 H CB 0.194 30.090 29.762 0.223 0.000 1.459 312 H HN 0.100 nan 8.280 nan 0.000 0.566 313 D N 6.312 126.586 120.400 -0.211 0.000 2.336 313 D HA 0.188 4.826 4.640 -0.003 0.000 0.248 313 D C -2.166 173.988 176.300 -0.243 0.000 1.326 313 D CA -2.116 51.752 54.000 -0.219 0.000 0.973 313 D CB 1.410 42.191 40.800 -0.031 0.000 1.255 313 D HN 0.317 nan 8.370 nan 0.000 0.558 314 P HA -0.122 nan 4.420 nan 0.000 0.217 314 P C 0.667 177.954 177.300 -0.022 0.000 1.148 314 P CA 1.108 64.121 63.100 -0.144 0.000 0.828 314 P CB 0.360 32.025 31.700 -0.058 0.000 0.783 315 E N -1.342 118.841 120.200 -0.028 0.000 2.427 315 E HA -0.084 4.264 4.350 -0.003 0.000 0.196 315 E C 0.570 177.178 176.600 0.013 0.000 1.028 315 E CA 0.497 56.899 56.400 0.003 0.000 0.864 315 E CB -0.222 29.477 29.700 -0.002 0.000 0.813 315 E HN 0.200 nan 8.360 nan 0.000 0.514 316 D N 0.781 121.191 120.400 0.018 0.000 2.696 316 D HA 0.076 4.714 4.640 -0.003 0.000 0.269 316 D C -0.750 175.583 176.300 0.055 0.000 1.319 316 D CA 0.029 54.046 54.000 0.028 0.000 0.826 316 D CB 0.199 41.020 40.800 0.036 0.000 1.086 316 D HN -0.027 nan 8.370 nan 0.000 0.481 317 E N 1.458 121.701 120.200 0.073 0.000 3.651 317 E HA 0.209 4.557 4.350 -0.003 0.000 0.220 317 E C -2.345 174.343 176.600 0.145 0.000 1.222 317 E CA -1.580 54.885 56.400 0.108 0.000 1.114 317 E CB 1.329 31.103 29.700 0.123 0.000 1.278 317 E HN 0.201 nan 8.360 nan 0.000 0.412 318 P HA -0.052 nan 4.420 nan 0.000 0.269 318 P C -0.131 177.391 177.300 0.369 0.000 1.217 318 P CA 0.278 63.519 63.100 0.234 0.000 0.783 318 P CB 1.107 32.934 31.700 0.212 0.000 0.898 319 E N -0.258 120.108 120.200 0.276 0.000 2.250 319 E HA 0.542 4.891 4.350 -0.003 0.000 0.269 319 E C -0.211 176.435 176.600 0.077 0.000 1.018 319 E CA -0.920 55.582 56.400 0.170 0.000 0.873 319 E CB 1.420 31.171 29.700 0.086 0.000 1.134 319 E HN 0.501 nan 8.360 nan 0.000 0.403 320 A N 1.830 124.445 122.820 -0.342 0.000 2.256 320 A HA 0.349 4.667 4.320 -0.003 0.000 0.318 320 A C -0.338 177.154 177.584 -0.155 0.000 1.103 320 A CA -0.476 51.261 52.037 -0.501 0.000 0.860 320 A CB 0.610 18.967 19.000 -1.072 0.000 1.182 320 A HN 0.629 nan 8.150 nan 0.000 0.501 321 E N 0.641 120.789 120.200 -0.087 0.000 2.349 321 E HA 0.352 4.700 4.350 -0.003 0.000 0.265 321 E C -2.377 174.291 176.600 0.113 0.000 1.064 321 E CA -1.465 54.950 56.400 0.024 0.000 0.886 321 E CB 0.348 30.076 29.700 0.048 0.000 1.036 321 E HN 0.357 nan 8.360 nan 0.000 0.413 322 P HA -0.140 nan 4.420 nan 0.000 0.264 322 P C -1.163 176.205 177.300 0.113 0.000 1.183 322 P CA 0.399 63.552 63.100 0.089 0.000 0.763 322 P CB 0.147 31.872 31.700 0.042 0.000 0.807 323 Y N 3.134 123.371 120.300 -0.105 0.000 2.465 323 Y HA 0.060 4.608 4.550 -0.004 0.000 0.331 323 Y C 0.604 176.372 175.900 -0.220 0.000 1.102 323 Y CA 0.094 57.939 58.100 -0.424 0.000 1.358 323 Y CB 0.127 38.318 38.460 -0.448 0.000 1.213 323 Y HN 0.317 nan 8.280 nan 0.000 0.525 324 D N 5.238 125.249 120.400 -0.649 0.000 2.277 324 D HA 0.060 4.698 4.640 -0.003 0.000 0.249 324 D C -0.324 175.704 176.300 -0.453 0.000 1.134 324 D CA 0.040 53.807 54.000 -0.388 0.000 0.863 324 D CB 1.085 41.733 40.800 -0.252 0.000 1.143 324 D HN 0.825 nan 8.370 nan 0.000 0.458 325 E N 0.942 121.052 120.200 -0.151 0.000 2.501 325 E HA -0.021 4.327 4.350 -0.003 0.000 0.200 325 E C 1.740 178.351 176.600 0.018 0.000 1.016 325 E CA -0.121 56.272 56.400 -0.012 0.000 0.921 325 E CB 0.498 30.260 29.700 0.103 0.000 1.034 325 E HN 0.465 nan 8.360 nan 0.000 0.468 326 S N -0.463 115.223 115.700 -0.023 0.000 2.370 326 S HA -0.191 4.278 4.470 -0.003 0.000 0.226 326 S C 2.037 176.646 174.600 0.014 0.000 1.033 326 S CA 1.084 59.281 58.200 -0.005 0.000 1.011 326 S CB -0.463 62.723 63.200 -0.024 0.000 0.852 326 S HN 0.107 nan 8.310 nan 0.000 0.457 327 V N 2.644 122.574 119.914 0.026 0.000 2.261 327 V HA -0.173 3.945 4.120 -0.003 0.000 0.246 327 V C 2.576 178.739 176.094 0.115 0.000 1.047 327 V CA 2.302 64.624 62.300 0.037 0.000 1.015 327 V CB -0.908 30.957 31.823 0.070 0.000 0.642 327 V HN 0.589 nan 8.190 nan 0.000 0.446 328 E N 0.077 120.430 120.200 0.254 0.000 2.516 328 E HA 0.018 4.366 4.350 -0.003 0.000 0.199 328 E C 2.029 178.775 176.600 0.243 0.000 1.069 328 E CA 0.721 57.359 56.400 0.397 0.000 0.876 328 E CB -0.187 29.734 29.700 0.368 0.000 0.843 328 E HN 0.616 nan 8.360 nan 0.000 0.530 329 A N 1.177 124.080 122.820 0.138 0.000 1.970 329 A HA -0.048 4.270 4.320 -0.003 0.000 0.216 329 A C 0.987 178.615 177.584 0.074 0.000 1.170 329 A CA 0.598 52.688 52.037 0.087 0.000 0.645 329 A CB 0.182 19.211 19.000 0.048 0.000 0.816 329 A HN -0.079 nan 8.150 nan 0.000 0.447 330 K N 1.936 122.368 120.400 0.054 0.000 2.218 330 K HA 0.276 4.594 4.320 -0.003 0.000 0.276 330 K C -0.384 176.240 176.600 0.041 0.000 1.022 330 K CA -0.090 56.205 56.287 0.013 0.000 0.946 330 K CB 0.612 33.082 32.500 -0.050 0.000 1.000 330 K HN 0.436 nan 8.250 nan 0.000 0.468 331 E N 2.760 122.978 120.200 0.030 0.000 2.338 331 E HA 0.118 4.466 4.350 -0.003 0.000 0.272 331 E C -0.211 176.363 176.600 -0.044 0.000 1.029 331 E CA 0.083 56.520 56.400 0.060 0.000 0.872 331 E CB 0.829 30.557 29.700 0.048 0.000 1.015 331 E HN 0.237 nan 8.360 nan 0.000 0.417 332 R N 0.596 121.075 120.500 -0.036 0.000 2.837 332 R HA 0.302 4.640 4.340 -0.003 0.000 0.271 332 R C -0.010 176.266 176.300 -0.040 0.000 0.993 332 R CA -0.695 55.249 56.100 -0.261 0.000 0.931 332 R CB 1.662 31.398 30.300 -0.941 0.000 1.206 332 R HN 0.590 nan 8.270 nan 0.000 0.474 333 T N -1.226 113.286 114.554 -0.071 0.000 2.729 333 T HA 0.090 4.438 4.350 -0.003 0.000 0.298 333 T C 1.010 175.794 174.700 0.140 0.000 1.013 333 T CA -0.634 61.491 62.100 0.042 0.000 0.957 333 T CB 0.456 69.325 68.868 0.000 0.000 1.130 333 T HN 0.363 nan 8.240 nan 0.000 0.526 334 L N 0.187 121.505 121.223 0.157 0.000 2.109 334 L HA 0.177 4.515 4.340 -0.003 0.000 0.207 334 L C 2.490 179.435 176.870 0.125 0.000 1.086 334 L CA 1.642 56.609 54.840 0.211 0.000 0.760 334 L CB -1.364 40.786 42.059 0.151 0.000 0.910 334 L HN 0.833 nan 8.230 nan 0.000 0.437 335 E N -0.668 119.553 120.200 0.034 0.000 2.268 335 E HA -0.195 4.153 4.350 -0.003 0.000 0.195 335 E C 1.874 178.447 176.600 -0.045 0.000 0.995 335 E CA 1.039 57.425 56.400 -0.024 0.000 0.836 335 E CB 0.129 29.809 29.700 -0.033 0.000 0.763 335 E HN 0.630 nan 8.360 nan 0.000 0.491 336 E N -0.378 119.778 120.200 -0.074 0.000 2.033 336 E HA -0.126 4.222 4.350 -0.003 0.000 0.189 336 E C 1.679 178.171 176.600 -0.180 0.000 0.979 336 E CA 0.602 56.894 56.400 -0.180 0.000 0.802 336 E CB -0.107 29.407 29.700 -0.310 0.000 0.763 336 E HN 0.323 nan 8.360 nan 0.000 0.449 337 W N 1.872 123.153 121.300 -0.032 0.000 2.331 337 W HA -0.187 4.468 4.660 -0.007 0.000 0.291 337 W C 2.427 178.991 176.519 0.074 0.000 1.214 337 W CA 0.861 58.207 57.345 0.001 0.000 1.228 337 W CB 0.032 29.534 29.460 0.071 0.000 1.135 337 W HN 0.039 nan 8.180 nan 0.000 0.537 338 K N 0.730 121.232 120.400 0.171 0.000 1.973 338 K HA -0.204 4.114 4.320 -0.003 0.000 0.210 338 K C 1.845 178.497 176.600 0.087 0.000 1.045 338 K CA 1.714 57.947 56.287 -0.091 0.000 0.937 338 K CB -0.368 31.913 32.500 -0.365 0.000 0.721 338 K HN 0.045 nan 8.250 nan 0.000 0.438 339 E N 0.362 120.578 120.200 0.027 0.000 2.108 339 E HA -0.267 4.082 4.350 -0.003 0.000 0.203 339 E C 1.970 178.623 176.600 0.089 0.000 1.022 339 E CA 1.550 57.977 56.400 0.044 0.000 0.823 339 E CB -0.119 29.569 29.700 -0.020 0.000 0.744 339 E HN 0.154 nan 8.360 nan 0.000 0.456 340 L N 0.453 121.718 121.223 0.070 0.000 2.072 340 L HA -0.116 4.222 4.340 -0.003 0.000 0.205 340 L C 2.250 179.303 176.870 0.304 0.000 1.079 340 L CA 1.867 56.757 54.840 0.085 0.000 0.752 340 L CB -0.618 41.361 42.059 -0.134 0.000 0.906 340 L HN 0.047 nan 8.230 nan 0.000 0.436 341 T N -1.685 113.138 114.554 0.448 0.000 2.777 341 T HA -0.203 4.145 4.350 -0.003 0.000 0.266 341 T C 1.676 176.645 174.700 0.448 0.000 1.040 341 T CA 1.436 63.903 62.100 0.612 0.000 1.141 341 T CB -0.517 68.858 68.868 0.845 0.000 0.868 341 T HN 0.300 nan 8.240 nan 0.000 0.444 342 Y N 2.264 122.607 120.300 0.071 0.000 2.081 342 Y HA -0.239 4.309 4.550 -0.004 0.000 0.280 342 Y C 2.736 178.538 175.900 -0.162 0.000 1.163 342 Y CA 1.697 59.530 58.100 -0.445 0.000 1.135 342 Y CB -0.853 37.211 38.460 -0.660 0.000 0.970 342 Y HN 0.103 nan 8.280 nan 0.000 0.498 343 Q N 0.342 120.109 119.800 -0.056 0.000 2.135 343 Q HA -0.233 4.105 4.340 -0.003 0.000 0.204 343 Q C 2.140 178.149 176.000 0.014 0.000 0.981 343 Q CA 2.173 57.931 55.803 -0.075 0.000 0.856 343 Q CB -0.385 28.355 28.738 0.003 0.000 0.902 343 Q HN 0.473 nan 8.270 nan 0.000 0.425 344 E N -1.120 119.163 120.200 0.139 0.000 2.110 344 E HA -0.106 4.242 4.350 -0.003 0.000 0.193 344 E C 1.782 178.481 176.600 0.166 0.000 0.988 344 E CA 1.184 57.696 56.400 0.185 0.000 0.804 344 E CB -0.165 29.699 29.700 0.273 0.000 0.745 344 E HN 0.266 nan 8.360 nan 0.000 0.458 345 V N 0.492 120.489 119.914 0.138 0.000 2.270 345 V HA -0.246 3.872 4.120 -0.003 0.000 0.245 345 V C 2.394 178.533 176.094 0.075 0.000 1.043 345 V CA 1.672 64.049 62.300 0.128 0.000 1.014 345 V CB -0.502 31.414 31.823 0.154 0.000 0.645 345 V HN 0.316 nan 8.190 nan 0.000 0.447 346 L N 0.981 122.147 121.223 -0.096 0.000 2.127 346 L HA -0.162 4.176 4.340 -0.003 0.000 0.211 346 L C 2.591 179.459 176.870 -0.003 0.000 1.089 346 L CA 1.862 56.626 54.840 -0.126 0.000 0.757 346 L CB -0.712 41.145 42.059 -0.337 0.000 0.899 346 L HN 0.587 nan 8.230 nan 0.000 0.434 347 S N -0.878 114.845 115.700 0.039 0.000 2.522 347 S HA -0.116 4.352 4.470 -0.003 0.000 0.227 347 S C 0.698 175.350 174.600 0.086 0.000 0.986 347 S CA -0.233 57.998 58.200 0.051 0.000 0.929 347 S CB -0.549 62.682 63.200 0.052 0.000 0.769 347 S HN 0.201 nan 8.310 nan 0.000 0.529 348 F N 4.042 124.011 119.950 0.032 0.000 2.543 348 F HA 0.413 4.938 4.527 -0.004 0.000 0.375 348 F C 1.152 176.980 175.800 0.047 0.000 1.075 348 F CA 0.358 58.388 58.000 0.051 0.000 1.225 348 F CB -0.253 38.793 39.000 0.076 0.000 1.099 348 F HN 0.509 nan 8.300 nan 0.000 0.561 349 K N 0.000 120.125 120.400 -0.459 0.000 2.780 349 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 349 K CA 0.000 56.141 56.287 -0.243 0.000 0.838 349 K CB 0.000 32.291 32.500 -0.349 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543