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 3cb6_1_A DATA FIRST_RESID -1 DATA SEQUENCE GAMAEYEIDE ITFHKRLGIL LTSWKNEEDG KTLFQDCDSI LVTVGAHDDT DATA SEQUENCE NPYQKSTALH TWLLGYEFPS TLILLEKHRI TILTSVNKAN MLTKLAETKG DATA SEQUENCE AAADVNILKR TKDAEENKKL FEKIIEYIRA TNKKVGVFPK DKTQGKFINE DATA SEQUENCE WDSIFEPVKS EFNLVDASLG LAKCLAIKDE QELANIKGAS RVSVAVMSKY DATA SEQUENCE FVDELSTYID QGKKITHSKF SDQMESLIDN EAFFQTKSLK LGDIDLDQLE DATA SEQUENCE WCYTPIIQSG GSYDLKPSAI TDDRNLHGDV VLCSLGFRYK SYCSNVGRTY DATA SEQUENCE LFDPDSEQQK NYSFLVALQK KLFEYCRDGA VIGDIYTKIL GLIRAKRPDL DATA SEQUENCE EPNFVRNLGA GIGIEFRESS LLVNAKNPRV LQAGMTLNLS IGFGNLINPH DATA SEQUENCE PKNSQSKEYA LLLIDTIQIT RSDPIVFTDS PKAQGDISYF F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 4.963 3.960 1.671 0.000 0.244 -1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 -1 G CA 0.000 45.093 45.100 -0.013 0.000 0.502 0 A N -0.174 122.632 122.820 -0.023 0.000 2.492 0 A HA 0.508 5.831 4.320 1.671 0.000 0.236 0 A C 0.624 178.184 177.584 -0.039 0.000 1.078 0 A CA 0.658 52.678 52.037 -0.030 0.000 0.773 0 A CB 0.090 19.069 19.000 -0.034 0.000 1.023 0 A HN 1.439 nan 8.150 nan 0.000 0.504 1 M N 2.071 121.648 119.600 -0.038 0.000 2.246 1 M HA 0.449 5.932 4.480 1.671 0.000 0.350 1 M C 0.316 176.555 176.300 -0.101 0.000 1.406 1 M CA 0.206 55.482 55.300 -0.040 0.000 1.089 1 M CB -0.310 32.275 32.600 -0.025 0.000 1.782 1 M HN 0.894 nan 8.290 nan 0.000 0.457 2 A N 4.141 126.855 122.820 -0.177 0.000 2.257 2 A HA 0.538 5.860 4.320 1.671 0.000 0.289 2 A C -0.519 176.772 177.584 -0.489 0.000 1.095 2 A CA -0.571 51.210 52.037 -0.426 0.000 0.836 2 A CB 0.335 18.871 19.000 -0.772 0.000 1.111 2 A HN 0.771 nan 8.150 nan 0.000 0.497 3 E N 0.111 120.002 120.200 -0.515 0.000 2.063 3 E HA 0.452 5.805 4.350 1.671 0.000 0.265 3 E C -1.944 174.405 176.600 -0.419 0.000 0.919 3 E CA 0.008 56.215 56.400 -0.321 0.000 0.756 3 E CB -0.012 29.589 29.700 -0.164 0.000 1.120 3 E HN 0.411 nan 8.360 nan 0.000 0.414 4 Y N 2.532 122.719 120.300 -0.188 0.000 2.353 4 Y HA 0.295 5.849 4.550 1.672 0.000 0.340 4 Y C 0.101 175.985 175.900 -0.027 0.000 0.972 4 Y CA -0.677 57.239 58.100 -0.306 0.000 1.157 4 Y CB 1.341 39.495 38.460 -0.509 0.000 1.157 4 Y HN 0.380 nan 8.280 nan 0.000 0.495 5 E N 5.123 125.517 120.200 0.323 0.000 2.028 5 E HA 0.346 5.698 4.350 1.671 0.000 0.266 5 E C -0.906 175.892 176.600 0.331 0.000 0.962 5 E CA -0.200 56.352 56.400 0.253 0.000 0.784 5 E CB 0.835 30.636 29.700 0.168 0.000 1.114 5 E HN 0.570 nan 8.360 nan 0.000 0.414 6 I N 2.689 123.405 120.570 0.244 0.000 2.307 6 I HA 0.095 5.267 4.170 1.671 0.000 0.287 6 I C 0.085 176.253 176.117 0.085 0.000 1.054 6 I CA -0.517 60.898 61.300 0.192 0.000 1.218 6 I CB 0.668 38.760 38.000 0.153 0.000 1.398 6 I HN 0.388 nan 8.210 nan 0.000 0.475 7 D N 6.514 126.959 120.400 0.074 0.000 2.325 7 D HA 0.059 5.702 4.640 1.671 0.000 0.251 7 D C 0.939 177.271 176.300 0.054 0.000 1.196 7 D CA 0.040 54.069 54.000 0.048 0.000 0.866 7 D CB 1.140 41.960 40.800 0.033 0.000 1.101 7 D HN 0.540 nan 8.370 nan 0.000 0.476 8 E N 2.835 123.066 120.200 0.052 0.000 2.077 8 E HA -0.165 5.188 4.350 1.671 0.000 0.193 8 E C 1.891 178.611 176.600 0.199 0.000 0.989 8 E CA 0.931 57.390 56.400 0.097 0.000 0.800 8 E CB 0.312 30.074 29.700 0.104 0.000 0.746 8 E HN 0.627 nan 8.360 nan 0.000 0.452 9 I N 0.872 121.517 120.570 0.125 0.000 2.202 9 I HA -0.245 4.928 4.170 1.671 0.000 0.242 9 I C 2.387 178.543 176.117 0.066 0.000 1.091 9 I CA 1.188 62.552 61.300 0.107 0.000 1.368 9 I CB -0.320 37.711 38.000 0.052 0.000 1.058 9 I HN 0.092 nan 8.210 nan 0.000 0.410 10 T N 0.958 115.524 114.554 0.021 0.000 2.746 10 T HA -0.218 5.135 4.350 1.671 0.000 0.267 10 T C 1.674 176.299 174.700 -0.125 0.000 1.039 10 T CA 1.482 63.544 62.100 -0.065 0.000 1.142 10 T CB -0.475 68.350 68.868 -0.072 0.000 0.866 10 T HN 0.296 nan 8.240 nan 0.000 0.444 11 F N 1.610 121.436 119.950 -0.207 0.000 2.069 11 F HA -0.201 5.322 4.527 1.660 0.000 0.298 11 F C 2.263 177.856 175.800 -0.345 0.000 1.113 11 F CA 1.699 59.512 58.000 -0.311 0.000 1.214 11 F CB -0.441 38.351 39.000 -0.346 0.000 0.978 11 F HN 0.276 nan 8.300 nan 0.000 0.474 12 H N -0.645 118.408 119.070 -0.028 0.000 2.428 12 H HA -0.057 5.494 4.556 1.659 0.000 0.296 12 H C 2.217 177.437 175.328 -0.180 0.000 1.062 12 H CA 1.442 57.419 56.048 -0.117 0.000 1.350 12 H CB -0.117 29.677 29.762 0.052 0.000 1.403 12 H HN 0.241 nan 8.280 nan 0.000 0.533 13 K N 1.021 121.382 120.400 -0.065 0.000 2.026 13 K HA -0.125 5.198 4.320 1.671 0.000 0.208 13 K C 1.974 178.461 176.600 -0.189 0.000 1.048 13 K CA 1.237 57.468 56.287 -0.093 0.000 0.929 13 K CB 0.150 32.599 32.500 -0.085 0.000 0.713 13 K HN 0.211 nan 8.250 nan 0.000 0.439 14 R N 0.158 120.421 120.500 -0.396 0.000 2.075 14 R HA -0.058 5.285 4.340 1.671 0.000 0.226 14 R C 2.341 178.363 176.300 -0.464 0.000 1.114 14 R CA 0.756 56.443 56.100 -0.688 0.000 0.972 14 R CB -0.347 29.077 30.300 -1.460 0.000 0.869 14 R HN 0.150 nan 8.270 nan 0.000 0.437 15 L N 0.716 121.646 121.223 -0.489 0.000 2.042 15 L HA -0.075 5.268 4.340 1.671 0.000 0.210 15 L C 2.050 178.847 176.870 -0.122 0.000 1.076 15 L CA 2.132 56.775 54.840 -0.327 0.000 0.749 15 L CB -1.064 40.660 42.059 -0.558 0.000 0.893 15 L HN 0.204 nan 8.230 nan 0.000 0.432 16 G N -0.553 108.180 108.800 -0.112 0.000 2.422 16 G HA2 -0.232 4.731 3.960 1.671 0.000 0.218 16 G HA3 -0.232 4.731 3.960 1.671 0.000 0.218 16 G C 1.668 176.585 174.900 0.028 0.000 1.146 16 G CA 1.017 46.092 45.100 -0.042 0.000 0.769 16 G HN 0.480 nan 8.290 nan 0.000 0.547 17 I N -0.127 120.480 120.570 0.061 0.000 2.179 17 I HA -0.141 5.032 4.170 1.671 0.000 0.242 17 I C 2.591 178.839 176.117 0.218 0.000 1.088 17 I CA 0.580 61.975 61.300 0.158 0.000 1.357 17 I CB -0.195 37.949 38.000 0.241 0.000 1.051 17 I HN 0.160 nan 8.210 nan 0.000 0.409 18 L N 0.799 122.187 121.223 0.275 0.000 2.017 18 L HA -0.193 5.150 4.340 1.671 0.000 0.208 18 L C 2.302 179.303 176.870 0.218 0.000 1.073 18 L CA 1.898 56.912 54.840 0.291 0.000 0.745 18 L CB -0.576 41.675 42.059 0.321 0.000 0.894 18 L HN 0.133 nan 8.230 nan 0.000 0.432 19 L N -1.545 119.772 121.223 0.156 0.000 2.131 19 L HA -0.187 5.156 4.340 1.671 0.000 0.210 19 L C 2.286 179.212 176.870 0.093 0.000 1.092 19 L CA 1.480 56.403 54.840 0.138 0.000 0.759 19 L CB -1.043 41.014 42.059 -0.004 0.000 0.903 19 L HN 0.264 nan 8.230 nan 0.000 0.435 20 T N -1.363 113.246 114.554 0.090 0.000 2.777 20 T HA -0.182 5.171 4.350 1.671 0.000 0.266 20 T C 2.187 176.952 174.700 0.108 0.000 1.040 20 T CA 1.683 63.831 62.100 0.081 0.000 1.141 20 T CB -0.063 68.853 68.868 0.079 0.000 0.868 20 T HN 0.278 nan 8.240 nan 0.000 0.444 21 S N -0.260 115.538 115.700 0.163 0.000 2.368 21 S HA -0.123 5.349 4.470 1.671 0.000 0.224 21 S C 1.766 176.500 174.600 0.222 0.000 1.029 21 S CA 1.007 59.346 58.200 0.232 0.000 0.988 21 S CB -0.455 62.950 63.200 0.342 0.000 0.838 21 S HN 0.659 nan 8.310 nan 0.000 0.462 22 W N 2.234 123.372 121.300 -0.270 0.000 2.374 22 W HA 0.075 5.742 4.660 1.678 0.000 0.288 22 W C 1.887 178.214 176.519 -0.320 0.000 1.218 22 W CA 1.041 57.919 57.345 -0.780 0.000 1.245 22 W CB -0.514 28.384 29.460 -0.937 0.000 1.126 22 W HN 0.330 nan 8.180 nan 0.000 0.545 23 K N -0.218 120.166 120.400 -0.028 0.000 2.365 23 K HA -0.070 5.253 4.320 1.671 0.000 0.197 23 K C 0.919 177.513 176.600 -0.010 0.000 1.042 23 K CA 0.058 56.290 56.287 -0.092 0.000 0.987 23 K CB -0.371 32.084 32.500 -0.075 0.000 0.779 23 K HN -0.018 nan 8.250 nan 0.000 0.484 24 N N 2.265 120.996 118.700 0.053 0.000 2.411 24 N HA -0.126 5.616 4.740 1.671 0.000 0.261 24 N C 0.646 176.204 175.510 0.080 0.000 1.248 24 N CA 0.279 53.373 53.050 0.073 0.000 0.885 24 N CB 0.827 39.379 38.487 0.108 0.000 1.062 24 N HN 0.205 nan 8.380 nan 0.000 0.471 25 E N 2.631 122.865 120.200 0.056 0.000 2.070 25 E HA -0.295 5.058 4.350 1.671 0.000 0.197 25 E C 0.933 177.582 176.600 0.082 0.000 1.004 25 E CA 1.545 57.978 56.400 0.055 0.000 0.805 25 E CB 0.150 29.872 29.700 0.038 0.000 0.744 25 E HN 0.658 nan 8.360 nan 0.000 0.451 26 E N 0.824 121.075 120.200 0.084 0.000 2.015 26 E HA -0.161 5.192 4.350 1.671 0.000 0.191 26 E C 1.699 178.376 176.600 0.129 0.000 0.991 26 E CA 1.782 58.235 56.400 0.089 0.000 0.802 26 E CB -0.279 29.464 29.700 0.072 0.000 0.759 26 E HN 0.213 nan 8.360 nan 0.000 0.447 27 D N -0.524 119.974 120.400 0.162 0.000 2.104 27 D HA -0.125 5.518 4.640 1.671 0.000 0.194 27 D C 1.859 178.391 176.300 0.387 0.000 0.994 27 D CA 1.600 55.748 54.000 0.247 0.000 0.830 27 D CB -0.903 40.077 40.800 0.300 0.000 0.959 27 D HN 0.378 nan 8.370 nan 0.000 0.452 28 G N 0.663 109.677 108.800 0.357 0.000 2.503 28 G HA2 -0.361 4.602 3.960 1.671 0.000 0.221 28 G HA3 -0.361 4.602 3.960 1.671 0.000 0.221 28 G C 1.531 176.631 174.900 0.334 0.000 1.131 28 G CA 1.472 46.805 45.100 0.388 0.000 0.756 28 G HN 0.371 nan 8.290 nan 0.000 0.572 29 K N 0.055 120.586 120.400 0.218 0.000 2.067 29 K HA -0.025 5.298 4.320 1.671 0.000 0.203 29 K C 2.659 179.343 176.600 0.140 0.000 1.048 29 K CA 1.803 58.185 56.287 0.158 0.000 0.954 29 K CB -0.256 32.308 32.500 0.107 0.000 0.737 29 K HN 0.364 nan 8.250 nan 0.000 0.444 30 T N -1.131 113.498 114.554 0.125 0.000 2.939 30 T HA 0.082 5.435 4.350 1.671 0.000 0.254 30 T C 1.968 176.690 174.700 0.037 0.000 1.041 30 T CA 0.454 62.597 62.100 0.072 0.000 1.142 30 T CB -0.160 68.740 68.868 0.053 0.000 0.874 30 T HN 0.146 nan 8.240 nan 0.000 0.452 31 L N -1.467 119.778 121.223 0.038 0.000 2.253 31 L HA 0.377 5.720 4.340 1.671 0.000 0.205 31 L C 1.893 178.594 176.870 -0.283 0.000 1.078 31 L CA 0.733 55.484 54.840 -0.147 0.000 0.805 31 L CB -0.199 41.720 42.059 -0.233 0.000 0.963 31 L HN 0.159 nan 8.230 nan 0.000 0.459 32 F N -0.550 119.413 119.950 0.023 0.000 2.721 32 F HA 0.145 5.684 4.527 1.687 0.000 0.301 32 F C 0.811 176.643 175.800 0.055 0.000 1.096 32 F CA -0.281 57.714 58.000 -0.008 0.000 1.308 32 F CB 0.138 39.132 39.000 -0.011 0.000 1.086 32 F HN 0.003 nan 8.300 nan 0.000 0.587 33 Q N 0.977 120.904 119.800 0.212 0.000 2.468 33 Q HA -0.304 5.038 4.340 1.671 0.000 0.289 33 Q C -0.623 175.484 176.000 0.180 0.000 1.299 33 Q CA 0.933 56.827 55.803 0.151 0.000 0.838 33 Q CB -1.810 26.985 28.738 0.096 0.000 1.195 33 Q HN 0.516 nan 8.270 nan 0.000 0.456 34 D N -2.384 118.155 120.400 0.232 0.000 3.041 34 D HA -0.186 5.457 4.640 1.671 0.000 0.220 34 D C 0.650 177.087 176.300 0.228 0.000 1.157 34 D CA 1.317 55.441 54.000 0.207 0.000 0.876 34 D CB -1.968 38.913 40.800 0.135 0.000 1.107 34 D HN 0.719 nan 8.370 nan 0.000 0.422 35 C N -0.989 118.499 119.300 0.314 0.000 2.657 35 C HA 0.410 5.872 4.460 1.671 0.000 0.404 35 C C 1.661 176.900 174.990 0.414 0.000 1.291 35 C CA -0.436 58.771 59.018 0.315 0.000 2.218 35 C CB 1.287 29.186 27.740 0.266 0.000 2.687 35 C HN 0.043 nan 8.230 nan 0.000 0.634 36 D N 0.261 120.832 120.400 0.284 0.000 2.366 36 D HA 0.146 5.789 4.640 1.671 0.000 0.205 36 D C 0.908 177.385 176.300 0.295 0.000 1.022 36 D CA 0.960 55.067 54.000 0.178 0.000 0.868 36 D CB 0.433 41.277 40.800 0.073 0.000 0.953 36 D HN 0.906 nan 8.370 nan 0.000 0.514 37 S N -0.665 115.264 115.700 0.381 0.000 2.588 37 S HA 0.683 6.155 4.470 1.671 0.000 0.275 37 S C -0.931 173.781 174.600 0.186 0.000 1.130 37 S CA -0.907 57.503 58.200 0.350 0.000 0.855 37 S CB 1.802 65.097 63.200 0.159 0.000 1.116 37 S HN -0.030 nan 8.310 nan 0.000 0.472 38 I N 1.943 122.541 120.570 0.047 0.000 2.447 38 I HA 0.439 5.612 4.170 1.671 0.000 0.287 38 I C -1.391 174.641 176.117 -0.142 0.000 1.023 38 I CA -0.805 60.402 61.300 -0.155 0.000 1.083 38 I CB 1.880 39.680 38.000 -0.333 0.000 1.245 38 I HN 0.608 nan 8.210 nan 0.000 0.434 39 L N 8.773 129.882 121.223 -0.190 0.000 2.280 39 L HA 0.657 6.000 4.340 1.671 0.000 0.287 39 L C -0.987 175.736 176.870 -0.246 0.000 1.023 39 L CA -0.272 54.455 54.840 -0.189 0.000 0.819 39 L CB 1.399 43.352 42.059 -0.177 0.000 1.212 39 L HN 0.338 nan 8.230 nan 0.000 0.420 40 V N 3.719 123.528 119.914 -0.175 0.000 2.531 40 V HA 0.666 5.789 4.120 1.671 0.000 0.301 40 V C -0.028 176.055 176.094 -0.019 0.000 1.034 40 V CA -0.296 61.951 62.300 -0.090 0.000 0.865 40 V CB 1.906 33.749 31.823 0.034 0.000 0.995 40 V HN 0.865 nan 8.190 nan 0.000 0.424 41 T N 1.571 116.129 114.554 0.007 0.000 2.887 41 T HA 0.847 6.200 4.350 1.671 0.000 0.288 41 T C -0.882 173.867 174.700 0.081 0.000 1.021 41 T CA -0.786 61.346 62.100 0.053 0.000 1.000 41 T CB 1.942 70.828 68.868 0.030 0.000 1.034 41 T HN 0.332 nan 8.240 nan 0.000 0.467 42 V N 2.286 122.254 119.914 0.090 0.000 2.531 42 V HA 0.728 5.851 4.120 1.671 0.000 0.301 42 V C 0.907 177.038 176.094 0.061 0.000 1.034 42 V CA -0.445 61.875 62.300 0.033 0.000 0.865 42 V CB 1.421 33.205 31.823 -0.065 0.000 0.995 42 V HN 1.248 nan 8.190 nan 0.000 0.424 43 G N 2.668 111.527 108.800 0.098 0.000 3.137 43 G HA2 0.612 5.575 3.960 1.671 0.000 0.163 43 G HA3 0.612 5.575 3.960 1.671 0.000 0.163 43 G C 0.312 175.260 174.900 0.080 0.000 1.602 43 G CA 0.035 45.221 45.100 0.143 0.000 1.067 43 G HN 1.057 nan 8.290 nan 0.000 0.568 44 A N -0.645 122.229 122.820 0.091 0.000 2.477 44 A HA 0.412 5.734 4.320 1.671 0.000 0.246 44 A C 0.186 177.811 177.584 0.069 0.000 1.078 44 A CA -0.171 51.914 52.037 0.079 0.000 0.770 44 A CB -0.275 18.768 19.000 0.072 0.000 1.011 44 A HN 0.781 nan 8.150 nan 0.000 0.494 45 H N 0.952 120.023 119.070 0.002 0.000 2.928 45 H HA 0.305 5.864 4.556 1.671 0.000 0.338 45 H C -0.782 174.543 175.328 -0.006 0.000 1.047 45 H CA 1.050 57.095 56.048 -0.006 0.000 1.435 45 H CB 0.541 30.299 29.762 -0.007 0.000 1.428 45 H HN 0.575 nan 8.280 nan 0.000 0.590 46 D N 3.390 123.382 120.400 -0.680 0.000 2.473 46 D HA 0.114 5.757 4.640 1.671 0.000 0.253 46 D C 0.008 175.945 176.300 -0.606 0.000 1.233 46 D CA -0.570 53.142 54.000 -0.480 0.000 0.908 46 D CB 0.839 41.500 40.800 -0.231 0.000 1.170 46 D HN 0.580 nan 8.370 nan 0.000 0.558 47 D N 1.224 121.357 120.400 -0.444 0.000 2.221 47 D HA -0.134 5.509 4.640 1.671 0.000 0.204 47 D C 1.680 177.886 176.300 -0.158 0.000 0.982 47 D CA 1.394 55.276 54.000 -0.198 0.000 0.857 47 D CB 0.230 41.020 40.800 -0.016 0.000 0.934 47 D HN 0.558 nan 8.370 nan 0.000 0.475 48 T N -2.963 111.498 114.554 -0.155 0.000 3.086 48 T HA 0.060 5.412 4.350 1.671 0.000 0.250 48 T C 0.585 175.203 174.700 -0.138 0.000 1.074 48 T CA -0.361 61.671 62.100 -0.113 0.000 0.988 48 T CB 0.052 68.876 68.868 -0.074 0.000 0.988 48 T HN -0.181 nan 8.240 nan 0.000 0.530 49 N N 1.588 120.172 118.700 -0.193 0.000 2.733 49 N HA 0.372 6.114 4.740 1.671 0.000 0.271 49 N C -2.573 172.785 175.510 -0.253 0.000 1.720 49 N CA -1.840 51.101 53.050 -0.181 0.000 0.803 49 N CB 1.497 39.912 38.487 -0.120 0.000 1.208 49 N HN 0.076 nan 8.380 nan 0.000 0.498 50 P HA 0.189 nan 4.420 nan 0.000 0.257 50 P C -0.140 176.903 177.300 -0.428 0.000 1.241 50 P CA 0.447 63.243 63.100 -0.506 0.000 0.816 50 P CB 0.153 31.386 31.700 -0.779 0.000 1.150 51 Y N -0.355 119.941 120.300 -0.007 0.000 2.607 51 Y HA 0.305 5.857 4.550 1.670 0.000 0.266 51 Y C 0.992 176.860 175.900 -0.054 0.000 1.178 51 Y CA -0.842 57.251 58.100 -0.011 0.000 1.226 51 Y CB -0.572 37.909 38.460 0.035 0.000 1.144 51 Y HN -0.021 nan 8.280 nan 0.000 0.528 52 Q N 0.559 120.373 119.800 0.023 0.000 2.394 52 Q HA 0.076 5.419 4.340 1.671 0.000 0.248 52 Q C 1.101 177.037 176.000 -0.105 0.000 0.992 52 Q CA -0.383 55.400 55.803 -0.033 0.000 0.888 52 Q CB 1.066 29.785 28.738 -0.031 0.000 1.257 52 Q HN 0.119 nan 8.270 nan 0.000 0.462 53 K N 0.782 121.050 120.400 -0.220 0.000 2.103 53 K HA -0.132 5.190 4.320 1.671 0.000 0.207 53 K C 1.895 178.293 176.600 -0.336 0.000 1.048 53 K CA 1.264 57.270 56.287 -0.469 0.000 0.930 53 K CB -0.117 31.780 32.500 -1.006 0.000 0.716 53 K HN 0.477 nan 8.250 nan 0.000 0.444 54 S N 0.458 116.111 115.700 -0.078 0.000 2.348 54 S HA -0.105 5.368 4.470 1.671 0.000 0.221 54 S C 2.071 176.614 174.600 -0.095 0.000 1.033 54 S CA 1.686 59.944 58.200 0.098 0.000 1.010 54 S CB -0.349 62.916 63.200 0.108 0.000 0.891 54 S HN 0.355 nan 8.310 nan 0.000 0.442 55 T N 2.407 116.877 114.554 -0.142 0.000 2.720 55 T HA -0.091 5.262 4.350 1.671 0.000 0.268 55 T C 2.090 176.777 174.700 -0.022 0.000 1.037 55 T CA 1.306 63.320 62.100 -0.143 0.000 1.144 55 T CB -0.512 68.311 68.868 -0.075 0.000 0.864 55 T HN 0.459 nan 8.240 nan 0.000 0.444 56 A N 1.039 123.836 122.820 -0.038 0.000 1.933 56 A HA -0.011 5.312 4.320 1.671 0.000 0.218 56 A C 2.227 179.853 177.584 0.071 0.000 1.175 56 A CA 1.279 53.300 52.037 -0.026 0.000 0.628 56 A CB -0.744 18.178 19.000 -0.129 0.000 0.814 56 A HN 0.433 nan 8.150 nan 0.000 0.444 57 L N -0.456 120.824 121.223 0.095 0.000 2.017 57 L HA -0.192 5.151 4.340 1.671 0.000 0.208 57 L C 2.325 179.414 176.870 0.366 0.000 1.073 57 L CA 2.380 57.370 54.840 0.251 0.000 0.745 57 L CB -0.845 41.399 42.059 0.307 0.000 0.894 57 L HN 0.577 nan 8.230 nan 0.000 0.432 58 H N -1.485 117.676 119.070 0.152 0.000 2.319 58 H HA -0.156 5.404 4.556 1.673 0.000 0.299 58 H C 1.941 177.369 175.328 0.167 0.000 1.092 58 H CA 1.604 57.741 56.048 0.149 0.000 1.302 58 H CB -0.183 29.686 29.762 0.178 0.000 1.373 58 H HN 0.397 nan 8.280 nan 0.000 0.497 59 T N 0.237 114.966 114.554 0.292 0.000 2.788 59 T HA -0.200 5.152 4.350 1.671 0.000 0.268 59 T C 1.607 176.420 174.700 0.189 0.000 1.044 59 T CA 1.259 63.459 62.100 0.167 0.000 1.139 59 T CB -0.403 68.505 68.868 0.067 0.000 0.867 59 T HN 0.443 nan 8.240 nan 0.000 0.454 60 W N 1.460 122.779 121.300 0.031 0.000 2.379 60 W HA 0.092 5.752 4.660 1.668 0.000 0.307 60 W C 1.769 178.315 176.519 0.045 0.000 1.200 60 W CA 0.697 58.067 57.345 0.041 0.000 1.297 60 W CB -0.512 28.959 29.460 0.019 0.000 1.140 60 W HN 0.158 nan 8.180 nan 0.000 0.507 61 L N -0.592 120.702 121.223 0.118 0.000 2.127 61 L HA -0.086 5.257 4.340 1.671 0.000 0.203 61 L C 2.179 179.125 176.870 0.126 0.000 1.080 61 L CA 0.986 55.792 54.840 -0.057 0.000 0.768 61 L CB -0.623 41.424 42.059 -0.021 0.000 0.924 61 L HN -0.015 nan 8.230 nan 0.000 0.444 62 L N -1.910 119.401 121.223 0.146 0.000 2.537 62 L HA 0.298 5.641 4.340 1.671 0.000 0.224 62 L C 1.487 178.467 176.870 0.183 0.000 1.065 62 L CA 0.696 55.629 54.840 0.154 0.000 0.860 62 L CB 0.304 42.392 42.059 0.048 0.000 1.086 62 L HN 0.406 nan 8.230 nan 0.000 0.482 63 G N -0.752 108.081 108.800 0.054 0.000 2.218 63 G HA2 -0.250 4.713 3.960 1.671 0.000 0.216 63 G HA3 -0.250 4.713 3.960 1.671 0.000 0.216 63 G C -0.166 174.289 174.900 -0.741 0.000 0.994 63 G CA -0.301 44.608 45.100 -0.318 0.000 0.637 63 G HN 0.231 nan 8.290 nan 0.000 0.505 64 Y N -0.102 120.357 120.300 0.264 0.000 2.558 64 Y HA 0.569 6.121 4.550 1.670 0.000 0.333 64 Y C -0.025 176.099 175.900 0.374 0.000 1.125 64 Y CA -1.050 57.209 58.100 0.266 0.000 1.039 64 Y CB 1.092 39.692 38.460 0.233 0.000 1.331 64 Y HN 0.165 nan 8.280 nan 0.000 0.456 65 E N 1.918 122.375 120.200 0.428 0.000 2.414 65 E HA 0.161 5.514 4.350 1.671 0.000 0.263 65 E C -1.528 175.348 176.600 0.461 0.000 1.000 65 E CA 0.059 56.719 56.400 0.433 0.000 0.914 65 E CB 0.430 30.267 29.700 0.229 0.000 0.948 65 E HN 0.454 nan 8.360 nan 0.000 0.444 66 F N 6.420 126.625 119.950 0.425 0.000 2.293 66 F HA 0.324 5.859 4.527 1.679 0.000 0.370 66 F C -2.026 173.845 175.800 0.118 0.000 1.090 66 F CA -2.544 55.551 58.000 0.159 0.000 1.133 66 F CB 1.091 40.087 39.000 -0.007 0.000 1.360 66 F HN 0.325 nan 8.300 nan 0.000 0.489 67 P HA 0.058 nan 4.420 nan 0.000 0.269 67 P C 0.135 177.359 177.300 -0.125 0.000 1.215 67 P CA 0.210 63.318 63.100 0.013 0.000 0.780 67 P CB 0.558 32.261 31.700 0.006 0.000 0.898 68 S N -1.122 114.424 115.700 -0.256 0.000 3.550 68 S HA -0.111 5.362 4.470 1.671 0.000 0.372 68 S C 0.227 174.050 174.600 -1.295 0.000 0.966 68 S CA 1.381 59.102 58.200 -0.798 0.000 1.229 68 S CB -2.055 60.903 63.200 -0.403 0.000 0.917 68 S HN 0.941 nan 8.310 nan 0.000 0.496 69 T N -0.529 113.533 114.554 -0.820 0.000 2.916 69 T HA 0.690 6.043 4.350 1.671 0.000 0.305 69 T C -0.848 173.840 174.700 -0.020 0.000 1.119 69 T CA -0.932 60.925 62.100 -0.406 0.000 1.008 69 T CB 1.867 70.689 68.868 -0.076 0.000 1.129 69 T HN 0.432 nan 8.240 nan 0.000 0.480 70 L N 4.271 125.577 121.223 0.139 0.000 2.346 70 L HA 0.816 6.158 4.340 1.671 0.000 0.276 70 L C -1.436 175.434 176.870 0.001 0.000 1.006 70 L CA -1.110 53.780 54.840 0.083 0.000 0.817 70 L CB 1.102 43.173 42.059 0.019 0.000 1.272 70 L HN 0.752 nan 8.230 nan 0.000 0.421 71 I N 5.335 125.893 120.570 -0.021 0.000 2.465 71 I HA 0.342 5.514 4.170 1.671 0.000 0.291 71 I C -1.194 174.899 176.117 -0.040 0.000 1.014 71 I CA -0.666 60.621 61.300 -0.022 0.000 1.093 71 I CB 2.170 40.172 38.000 0.004 0.000 1.267 71 I HN 0.453 nan 8.210 nan 0.000 0.431 72 L N 7.591 128.811 121.223 -0.004 0.000 2.318 72 L HA 0.508 5.851 4.340 1.671 0.000 0.277 72 L C -0.941 175.961 176.870 0.054 0.000 1.008 72 L CA -0.126 54.727 54.840 0.022 0.000 0.846 72 L CB 1.017 43.124 42.059 0.080 0.000 1.220 72 L HN 0.453 nan 8.230 nan 0.000 0.423 73 L N 4.765 126.026 121.223 0.062 0.000 2.305 73 L HA 0.456 5.799 4.340 1.671 0.000 0.281 73 L C 0.093 177.136 176.870 0.288 0.000 1.085 73 L CA -0.061 54.865 54.840 0.143 0.000 0.813 73 L CB 1.007 43.120 42.059 0.091 0.000 1.157 73 L HN 0.627 nan 8.230 nan 0.000 0.436 74 E N 1.743 122.095 120.200 0.253 0.000 2.378 74 E HA 0.288 5.641 4.350 1.671 0.000 0.265 74 E C -0.133 176.459 176.600 -0.014 0.000 0.932 74 E CA -0.896 55.593 56.400 0.149 0.000 0.795 74 E CB 1.905 31.608 29.700 0.004 0.000 1.296 74 E HN 0.373 nan 8.360 nan 0.000 0.438 75 K N 0.130 120.323 120.400 -0.345 0.000 2.280 75 K HA -0.101 5.222 4.320 1.671 0.000 0.202 75 K C 0.752 177.284 176.600 -0.114 0.000 1.047 75 K CA 1.070 57.086 56.287 -0.453 0.000 0.942 75 K CB 0.075 32.218 32.500 -0.595 0.000 0.739 75 K HN 0.380 nan 8.250 nan 0.000 0.457 76 H N -0.780 118.214 119.070 -0.126 0.000 2.750 76 H HA 0.218 4.757 4.556 -0.028 0.000 0.239 76 H C -1.005 174.306 175.328 -0.028 0.000 1.210 76 H CA -0.134 55.878 56.048 -0.059 0.000 0.936 76 H CB 0.597 30.319 29.762 -0.068 0.000 2.074 76 H HN -0.023 nan 8.280 nan 0.000 0.622 77 R N 0.992 121.506 120.500 0.023 0.000 2.584 77 R HA 0.399 5.742 4.340 1.671 0.000 0.276 77 R C -1.794 174.524 176.300 0.030 0.000 1.046 77 R CA -0.645 55.464 56.100 0.015 0.000 0.906 77 R CB 2.140 32.415 30.300 -0.042 0.000 1.215 77 R HN 0.183 nan 8.270 nan 0.000 0.449 78 I N 3.164 123.761 120.570 0.045 0.000 2.382 78 I HA 0.363 5.536 4.170 1.671 0.000 0.286 78 I C -1.032 175.108 176.117 0.039 0.000 1.002 78 I CA -0.333 61.000 61.300 0.056 0.000 1.135 78 I CB 2.026 40.080 38.000 0.090 0.000 1.288 78 I HN 0.605 nan 8.210 nan 0.000 0.448 79 T N 8.310 122.883 114.554 0.031 0.000 2.767 79 T HA 0.529 5.882 4.350 1.671 0.000 0.288 79 T C -0.138 174.575 174.700 0.021 0.000 0.963 79 T CA -0.167 61.960 62.100 0.046 0.000 1.019 79 T CB 0.632 69.573 68.868 0.121 0.000 0.923 79 T HN 0.335 nan 8.240 nan 0.000 0.468 80 I N 4.121 124.686 120.570 -0.008 0.000 2.382 80 I HA 0.397 5.570 4.170 1.671 0.000 0.286 80 I C -0.504 175.594 176.117 -0.032 0.000 1.002 80 I CA -0.708 60.556 61.300 -0.058 0.000 1.135 80 I CB 1.614 39.526 38.000 -0.147 0.000 1.288 80 I HN 0.353 nan 8.210 nan 0.000 0.448 81 L N 6.940 128.159 121.223 -0.007 0.000 2.277 81 L HA 0.619 5.962 4.340 1.671 0.000 0.284 81 L C -0.411 176.483 176.870 0.041 0.000 1.028 81 L CA 0.339 55.189 54.840 0.018 0.000 0.835 81 L CB 1.174 43.253 42.059 0.033 0.000 1.215 81 L HN 0.683 nan 8.230 nan 0.000 0.425 82 T N 1.717 116.278 114.554 0.011 0.000 2.762 82 T HA 0.236 5.588 4.350 1.671 0.000 0.301 82 T C -0.889 173.816 174.700 0.008 0.000 1.299 82 T CA -0.347 61.753 62.100 -0.000 0.000 1.005 82 T CB 1.911 70.792 68.868 0.022 0.000 1.377 82 T HN 0.523 nan 8.240 nan 0.000 0.504 83 S N 0.998 116.697 115.700 -0.001 0.000 2.558 83 S HA 0.070 5.543 4.470 1.671 0.000 0.288 83 S C 1.728 176.324 174.600 -0.007 0.000 1.318 83 S CA 0.294 58.494 58.200 0.000 0.000 1.056 83 S CB 0.583 63.774 63.200 -0.015 0.000 0.853 83 S HN 0.742 nan 8.310 nan 0.000 0.505 84 V N 5.296 125.205 119.914 -0.008 0.000 2.453 84 V HA -0.186 4.937 4.120 1.671 0.000 0.252 84 V C 1.935 178.017 176.094 -0.020 0.000 1.068 84 V CA 2.532 64.825 62.300 -0.013 0.000 1.070 84 V CB -0.807 31.009 31.823 -0.011 0.000 0.664 84 V HN 0.904 nan 8.190 nan 0.000 0.461 85 N N 0.125 118.809 118.700 -0.027 0.000 2.244 85 N HA -0.116 5.627 4.740 1.671 0.000 0.183 85 N C 1.742 177.212 175.510 -0.067 0.000 1.016 85 N CA 1.422 54.446 53.050 -0.044 0.000 0.866 85 N CB -0.245 38.214 38.487 -0.047 0.000 0.980 85 N HN 0.591 nan 8.380 nan 0.000 0.430 86 K N 0.566 120.930 120.400 -0.060 0.000 2.243 86 K HA 0.194 5.517 4.320 1.671 0.000 0.201 86 K C 1.875 178.502 176.600 0.044 0.000 1.051 86 K CA 0.521 56.772 56.287 -0.059 0.000 0.970 86 K CB 0.134 32.616 32.500 -0.030 0.000 0.755 86 K HN 0.050 nan 8.250 nan 0.000 0.465 87 A N 1.877 124.709 122.820 0.019 0.000 2.067 87 A HA -0.133 5.190 4.320 1.671 0.000 0.219 87 A C 1.578 179.152 177.584 -0.017 0.000 1.158 87 A CA 1.114 53.152 52.037 0.002 0.000 0.661 87 A CB -0.351 18.640 19.000 -0.015 0.000 0.801 87 A HN 0.212 nan 8.150 nan 0.000 0.452 88 N N -0.115 118.572 118.700 -0.023 0.000 2.272 88 N HA -0.114 5.628 4.740 1.671 0.000 0.185 88 N C 1.322 176.813 175.510 -0.031 0.000 1.014 88 N CA 1.305 54.337 53.050 -0.030 0.000 0.870 88 N CB -0.259 38.207 38.487 -0.034 0.000 0.975 88 N HN 0.404 nan 8.380 nan 0.000 0.433 89 M N -0.271 119.314 119.600 -0.026 0.000 2.556 89 M HA 0.137 5.620 4.480 1.671 0.000 0.245 89 M C 1.396 177.680 176.300 -0.028 0.000 1.128 89 M CA 0.460 55.748 55.300 -0.020 0.000 1.069 89 M CB -0.076 32.502 32.600 -0.038 0.000 1.469 89 M HN 0.083 nan 8.290 nan 0.000 0.494 90 L N -0.584 120.605 121.223 -0.057 0.000 2.609 90 L HA 0.046 5.389 4.340 1.671 0.000 0.230 90 L C 2.152 178.932 176.870 -0.150 0.000 1.087 90 L CA 0.377 55.126 54.840 -0.151 0.000 0.874 90 L CB -0.275 41.672 42.059 -0.186 0.000 1.114 90 L HN 0.273 nan 8.230 nan 0.000 0.488 91 T N -1.438 113.062 114.554 -0.090 0.000 2.915 91 T HA -0.201 5.151 4.350 1.671 0.000 0.269 91 T C 1.719 176.379 174.700 -0.066 0.000 1.071 91 T CA 1.227 63.285 62.100 -0.070 0.000 1.132 91 T CB -0.310 68.532 68.868 -0.043 0.000 0.878 91 T HN 0.421 nan 8.240 nan 0.000 0.479 92 K N 1.676 122.035 120.400 -0.068 0.000 2.280 92 K HA 0.028 5.351 4.320 1.671 0.000 0.202 92 K C 2.121 178.690 176.600 -0.050 0.000 1.047 92 K CA 0.964 57.222 56.287 -0.049 0.000 0.942 92 K CB -0.709 31.768 32.500 -0.039 0.000 0.739 92 K HN 0.339 nan 8.250 nan 0.000 0.457 93 L N 0.864 122.012 121.223 -0.125 0.000 2.201 93 L HA -0.052 5.291 4.340 1.671 0.000 0.212 93 L C 2.734 179.634 176.870 0.050 0.000 1.105 93 L CA 0.881 55.637 54.840 -0.140 0.000 0.775 93 L CB -0.511 41.193 42.059 -0.591 0.000 0.913 93 L HN 0.340 nan 8.230 nan 0.000 0.440 94 A N 0.202 123.016 122.820 -0.010 0.000 2.014 94 A HA -0.086 5.236 4.320 1.671 0.000 0.218 94 A C 1.916 179.516 177.584 0.027 0.000 1.163 94 A CA 1.650 53.701 52.037 0.023 0.000 0.652 94 A CB -0.469 18.527 19.000 -0.008 0.000 0.808 94 A HN 0.448 nan 8.150 nan 0.000 0.449 95 E N -0.120 120.088 120.200 0.014 0.000 2.609 95 E HA 0.411 5.763 4.350 1.671 0.000 0.208 95 E C 0.078 176.672 176.600 -0.010 0.000 1.013 95 E CA 0.028 56.426 56.400 -0.002 0.000 1.093 95 E CB -0.721 28.975 29.700 -0.007 0.000 1.129 95 E HN 0.385 nan 8.360 nan 0.000 0.450 96 T N 0.587 115.133 114.554 -0.014 0.000 2.889 96 T HA 0.261 5.614 4.350 1.671 0.000 0.291 96 T C 1.212 175.835 174.700 -0.129 0.000 0.995 96 T CA -0.147 61.923 62.100 -0.050 0.000 1.092 96 T CB 1.768 70.642 68.868 0.010 0.000 0.954 96 T HN 0.408 nan 8.240 nan 0.000 0.506 97 K N 2.627 122.979 120.400 -0.080 0.000 1.971 97 K HA -0.069 5.254 4.320 1.671 0.000 0.221 97 K C 1.641 178.181 176.600 -0.101 0.000 1.050 97 K CA 1.559 57.804 56.287 -0.070 0.000 0.967 97 K CB -0.612 31.865 32.500 -0.038 0.000 0.733 97 K HN 0.707 nan 8.250 nan 0.000 0.445 98 G N 0.253 108.991 108.800 -0.103 0.000 3.401 98 G HA2 0.414 5.377 3.960 1.671 0.000 0.251 98 G HA3 0.414 5.377 3.960 1.671 0.000 0.251 98 G C -0.510 174.270 174.900 -0.200 0.000 0.960 98 G CA 0.021 45.061 45.100 -0.100 0.000 1.900 98 G HN 0.532 nan 8.290 nan 0.000 0.645 99 A N 0.464 123.096 122.820 -0.313 0.000 2.520 99 A HA 0.544 5.866 4.320 1.671 0.000 0.245 99 A C 1.570 179.078 177.584 -0.127 0.000 1.072 99 A CA 0.437 52.166 52.037 -0.514 0.000 0.761 99 A CB 0.686 19.478 19.000 -0.347 0.000 1.004 99 A HN 1.026 nan 8.150 nan 0.000 0.499 100 A N 1.863 124.705 122.820 0.035 0.000 2.178 100 A HA 0.557 5.880 4.320 1.671 0.000 0.211 100 A C 1.008 178.508 177.584 -0.141 0.000 1.157 100 A CA 1.366 53.410 52.037 0.012 0.000 0.780 100 A CB -0.322 18.690 19.000 0.021 0.000 0.828 100 A HN 2.390 nan 8.150 nan 0.000 0.476 101 A N -1.017 121.826 122.820 0.040 0.000 2.567 101 A HA 0.490 5.813 4.320 1.671 0.000 0.291 101 A C -1.716 175.952 177.584 0.141 0.000 1.048 101 A CA -0.431 51.632 52.037 0.043 0.000 0.661 101 A CB -0.061 18.900 19.000 -0.064 0.000 1.288 101 A HN 0.057 nan 8.150 nan 0.000 0.424 102 D N 0.237 120.708 120.400 0.119 0.000 2.425 102 D HA 0.400 6.043 4.640 1.671 0.000 0.247 102 D C -0.439 175.918 176.300 0.094 0.000 1.147 102 D CA 0.722 54.773 54.000 0.085 0.000 0.879 102 D CB 0.856 41.680 40.800 0.040 0.000 1.179 102 D HN 0.376 nan 8.370 nan 0.000 0.456 103 V N 4.614 124.588 119.914 0.100 0.000 2.328 103 V HA 0.255 5.378 4.120 1.671 0.000 0.278 103 V C 0.055 176.168 176.094 0.031 0.000 1.021 103 V CA -0.889 61.461 62.300 0.083 0.000 0.838 103 V CB 1.037 32.918 31.823 0.098 0.000 0.999 103 V HN 0.527 nan 8.190 nan 0.000 0.447 104 N N 5.402 124.115 118.700 0.021 0.000 2.621 104 N HA 0.439 6.181 4.740 1.671 0.000 0.237 104 N C -0.865 174.657 175.510 0.020 0.000 0.997 104 N CA -0.304 52.758 53.050 0.020 0.000 0.918 104 N CB 0.632 39.126 38.487 0.012 0.000 1.122 104 N HN 0.624 nan 8.380 nan 0.000 0.510 105 I N 3.633 124.205 120.570 0.003 0.000 2.304 105 I HA 0.252 5.425 4.170 1.671 0.000 0.291 105 I C -0.162 175.956 176.117 0.003 0.000 1.018 105 I CA -0.532 60.760 61.300 -0.014 0.000 1.260 105 I CB 0.878 38.853 38.000 -0.042 0.000 1.390 105 I HN 0.252 nan 8.210 nan 0.000 0.475 106 L N 7.592 128.818 121.223 0.005 0.000 2.287 106 L HA 0.460 5.803 4.340 1.671 0.000 0.287 106 L C -0.282 176.575 176.870 -0.022 0.000 1.022 106 L CA -0.718 54.121 54.840 -0.001 0.000 0.814 106 L CB 0.956 43.017 42.059 0.004 0.000 1.217 106 L HN 0.519 nan 8.230 nan 0.000 0.420 107 K N 4.487 124.872 120.400 -0.024 0.000 2.293 107 K HA 0.465 5.788 4.320 1.671 0.000 0.267 107 K C -0.596 175.986 176.600 -0.031 0.000 1.010 107 K CA -0.710 55.563 56.287 -0.023 0.000 0.875 107 K CB 1.770 34.260 32.500 -0.016 0.000 1.106 107 K HN 0.455 nan 8.250 nan 0.000 0.450 108 R N 1.389 121.872 120.500 -0.027 0.000 2.491 108 R HA 0.133 5.476 4.340 1.671 0.000 0.283 108 R C 0.672 176.969 176.300 -0.006 0.000 1.072 108 R CA 0.190 56.276 56.100 -0.025 0.000 1.048 108 R CB 0.710 31.014 30.300 0.008 0.000 0.983 108 R HN 0.755 nan 8.270 nan 0.000 0.450 109 T N -1.701 112.850 114.554 -0.005 0.000 2.633 109 T HA 0.273 5.626 4.350 1.671 0.000 0.262 109 T C 0.696 175.404 174.700 0.013 0.000 0.920 109 T CA -1.015 61.087 62.100 0.003 0.000 1.062 109 T CB 1.047 69.914 68.868 -0.001 0.000 1.390 109 T HN 0.427 nan 8.240 nan 0.000 0.549 110 K N 0.344 120.752 120.400 0.013 0.000 2.432 110 K HA 0.052 5.375 4.320 1.671 0.000 0.196 110 K C 0.332 176.944 176.600 0.019 0.000 1.038 110 K CA 0.306 56.605 56.287 0.019 0.000 0.986 110 K CB -0.075 32.435 32.500 0.016 0.000 0.782 110 K HN 0.483 nan 8.250 nan 0.000 0.485 111 D N 0.938 121.345 120.400 0.013 0.000 2.359 111 D HA 0.086 5.729 4.640 1.671 0.000 0.250 111 D C 0.712 177.020 176.300 0.015 0.000 1.264 111 D CA -0.083 53.925 54.000 0.012 0.000 0.911 111 D CB 1.113 41.917 40.800 0.006 0.000 1.056 111 D HN 0.139 nan 8.370 nan 0.000 0.499 112 A N 4.165 127.000 122.820 0.024 0.000 1.933 112 A HA -0.183 5.140 4.320 1.671 0.000 0.218 112 A C 1.957 179.561 177.584 0.033 0.000 1.175 112 A CA 1.150 53.208 52.037 0.035 0.000 0.628 112 A CB -0.166 18.859 19.000 0.041 0.000 0.814 112 A HN 0.515 nan 8.150 nan 0.000 0.444 113 E N -0.251 119.964 120.200 0.026 0.000 2.072 113 E HA -0.146 5.207 4.350 1.671 0.000 0.190 113 E C 1.970 178.581 176.600 0.018 0.000 0.982 113 E CA 1.409 57.825 56.400 0.026 0.000 0.803 113 E CB -0.180 29.533 29.700 0.021 0.000 0.755 113 E HN 0.594 nan 8.360 nan 0.000 0.453 114 E N 0.366 120.570 120.200 0.007 0.000 2.106 114 E HA -0.135 5.218 4.350 1.671 0.000 0.192 114 E C 1.520 178.102 176.600 -0.031 0.000 0.984 114 E CA 1.235 57.631 56.400 -0.007 0.000 0.806 114 E CB -0.279 29.416 29.700 -0.008 0.000 0.750 114 E HN 0.161 nan 8.360 nan 0.000 0.458 115 N N 0.630 119.308 118.700 -0.036 0.000 2.120 115 N HA -0.180 5.563 4.740 1.671 0.000 0.188 115 N C 1.542 176.985 175.510 -0.111 0.000 1.024 115 N CA 1.481 54.470 53.050 -0.102 0.000 0.852 115 N CB -0.355 38.099 38.487 -0.055 0.000 1.003 115 N HN 0.280 nan 8.380 nan 0.000 0.424 116 K N 1.404 121.821 120.400 0.028 0.000 2.057 116 K HA -0.081 5.242 4.320 1.671 0.000 0.207 116 K C 1.609 178.275 176.600 0.110 0.000 1.049 116 K CA 1.220 57.589 56.287 0.135 0.000 0.931 116 K CB 0.064 32.633 32.500 0.116 0.000 0.714 116 K HN 0.060 nan 8.250 nan 0.000 0.440 117 K N 0.585 121.010 120.400 0.041 0.000 2.147 117 K HA -0.102 5.221 4.320 1.671 0.000 0.205 117 K C 2.112 178.715 176.600 0.005 0.000 1.049 117 K CA 1.308 57.611 56.287 0.028 0.000 0.936 117 K CB -0.105 32.400 32.500 0.009 0.000 0.722 117 K HN 0.191 nan 8.250 nan 0.000 0.446 118 L N -0.303 120.885 121.223 -0.058 0.000 2.046 118 L HA -0.165 5.178 4.340 1.671 0.000 0.208 118 L C 2.196 179.039 176.870 -0.044 0.000 1.077 118 L CA 1.101 55.874 54.840 -0.113 0.000 0.747 118 L CB -0.461 41.466 42.059 -0.221 0.000 0.896 118 L HN 0.062 nan 8.230 nan 0.000 0.432 119 F N 0.652 120.652 119.950 0.082 0.000 2.171 119 F HA -0.186 5.342 4.527 1.669 0.000 0.300 119 F C 2.544 178.466 175.800 0.203 0.000 1.090 119 F CA 1.157 59.278 58.000 0.202 0.000 1.293 119 F CB -0.638 38.537 39.000 0.291 0.000 1.013 119 F HN 0.107 nan 8.300 nan 0.000 0.486 120 E N -0.300 120.065 120.200 0.275 0.000 2.150 120 E HA -0.222 5.131 4.350 1.671 0.000 0.193 120 E C 2.050 178.678 176.600 0.045 0.000 0.985 120 E CA 0.922 57.416 56.400 0.157 0.000 0.814 120 E CB -0.091 29.668 29.700 0.098 0.000 0.752 120 E HN 0.147 nan 8.360 nan 0.000 0.466 121 K N 0.637 121.004 120.400 -0.056 0.000 2.097 121 K HA -0.127 5.196 4.320 1.671 0.000 0.206 121 K C 1.791 178.035 176.600 -0.594 0.000 1.049 121 K CA 0.842 56.926 56.287 -0.339 0.000 0.933 121 K CB 0.001 32.285 32.500 -0.361 0.000 0.717 121 K HN 0.041 nan 8.250 nan 0.000 0.442 122 I N 1.072 121.517 120.570 -0.208 0.000 2.226 122 I HA -0.260 4.913 4.170 1.671 0.000 0.245 122 I C 1.978 178.164 176.117 0.114 0.000 1.100 122 I CA 1.212 62.501 61.300 -0.020 0.000 1.374 122 I CB -0.923 37.181 38.000 0.173 0.000 1.057 122 I HN 0.142 nan 8.210 nan 0.000 0.413 123 I N 0.665 121.360 120.570 0.207 0.000 2.252 123 I HA -0.256 4.917 4.170 1.671 0.000 0.245 123 I C 2.529 178.746 176.117 0.166 0.000 1.102 123 I CA 1.250 62.703 61.300 0.255 0.000 1.385 123 I CB -1.166 37.003 38.000 0.282 0.000 1.064 123 I HN 0.364 nan 8.210 nan 0.000 0.414 124 E N 0.600 120.834 120.200 0.056 0.000 2.085 124 E HA -0.253 5.099 4.350 1.671 0.000 0.194 124 E C 2.350 179.042 176.600 0.153 0.000 0.994 124 E CA 1.515 57.950 56.400 0.059 0.000 0.801 124 E CB -0.080 29.604 29.700 -0.027 0.000 0.743 124 E HN 0.375 nan 8.360 nan 0.000 0.453 125 Y N 0.512 120.868 120.300 0.094 0.000 2.145 125 Y HA -0.153 5.414 4.550 1.695 0.000 0.286 125 Y C 2.239 178.164 175.900 0.042 0.000 1.145 125 Y CA 0.797 58.935 58.100 0.063 0.000 1.148 125 Y CB -0.618 37.875 38.460 0.055 0.000 0.981 125 Y HN 0.127 nan 8.280 nan 0.000 0.507 126 I N -0.350 120.322 120.570 0.170 0.000 2.286 126 I HA -0.292 4.881 4.170 1.671 0.000 0.248 126 I C 2.383 178.525 176.117 0.043 0.000 1.115 126 I CA 1.253 62.544 61.300 -0.014 0.000 1.392 126 I CB -0.375 37.424 38.000 -0.335 0.000 1.065 126 I HN 0.090 nan 8.210 nan 0.000 0.418 127 R N 0.702 121.299 120.500 0.162 0.000 2.152 127 R HA -0.063 5.279 4.340 1.671 0.000 0.232 127 R C 2.153 178.557 176.300 0.173 0.000 1.117 127 R CA 1.218 57.470 56.100 0.253 0.000 0.981 127 R CB -0.289 30.162 30.300 0.252 0.000 0.870 127 R HN 0.333 nan 8.270 nan 0.000 0.451 128 A N 0.693 123.601 122.820 0.148 0.000 2.235 128 A HA -0.016 5.307 4.320 1.671 0.000 0.208 128 A C 1.074 178.710 177.584 0.087 0.000 1.172 128 A CA 0.777 52.883 52.037 0.115 0.000 0.786 128 A CB -0.333 18.739 19.000 0.121 0.000 0.804 128 A HN 0.392 nan 8.150 nan 0.000 0.479 129 T N -2.755 111.854 114.554 0.093 0.000 2.892 129 T HA 0.252 5.605 4.350 1.671 0.000 0.280 129 T C 0.854 175.605 174.700 0.086 0.000 1.004 129 T CA -0.037 62.106 62.100 0.071 0.000 0.950 129 T CB 0.417 69.323 68.868 0.064 0.000 1.309 129 T HN 0.243 nan 8.240 nan 0.000 0.592 130 N N 0.419 119.165 118.700 0.077 0.000 2.521 130 N HA -0.067 5.676 4.740 1.671 0.000 0.188 130 N C 0.328 175.912 175.510 0.124 0.000 1.146 130 N CA 0.125 53.227 53.050 0.087 0.000 0.893 130 N CB -0.630 37.898 38.487 0.069 0.000 0.975 130 N HN 0.732 nan 8.380 nan 0.000 0.451 131 K N -1.423 119.065 120.400 0.147 0.000 3.547 131 K HA -0.173 5.149 4.320 1.671 0.000 0.309 131 K C -0.725 176.001 176.600 0.210 0.000 1.324 131 K CA 0.723 57.149 56.287 0.232 0.000 0.988 131 K CB -1.967 30.720 32.500 0.312 0.000 1.261 131 K HN 0.517 nan 8.250 nan 0.000 0.444 132 K N 1.647 122.139 120.400 0.153 0.000 2.262 132 K HA 0.380 5.703 4.320 1.671 0.000 0.282 132 K C -0.072 176.612 176.600 0.140 0.000 1.066 132 K CA -0.345 56.032 56.287 0.151 0.000 0.901 132 K CB 1.498 34.083 32.500 0.141 0.000 1.089 132 K HN -0.141 nan 8.250 nan 0.000 0.476 133 V N 2.242 122.235 119.914 0.131 0.000 2.378 133 V HA 0.297 5.420 4.120 1.671 0.000 0.288 133 V C 0.534 176.666 176.094 0.063 0.000 1.016 133 V CA -1.124 61.231 62.300 0.091 0.000 0.840 133 V CB 1.577 33.443 31.823 0.072 0.000 0.994 133 V HN 0.885 nan 8.190 nan 0.000 0.431 134 G N 3.603 112.415 108.800 0.020 0.000 2.380 134 G HA2 0.569 5.532 3.960 1.671 0.000 0.262 134 G HA3 0.569 5.532 3.960 1.671 0.000 0.262 134 G C -0.337 174.445 174.900 -0.197 0.000 1.243 134 G CA -0.037 45.025 45.100 -0.064 0.000 0.865 134 G HN 1.072 nan 8.290 nan 0.000 0.513 135 V N -0.002 119.787 119.914 -0.209 0.000 3.160 135 V HA 0.733 5.856 4.120 1.671 0.000 0.310 135 V C -0.807 175.121 176.094 -0.277 0.000 1.181 135 V CA -1.693 60.422 62.300 -0.308 0.000 1.047 135 V CB 1.868 33.634 31.823 -0.094 0.000 1.068 135 V HN 0.570 nan 8.190 nan 0.000 0.441 136 F N 1.892 121.832 119.950 -0.018 0.000 2.309 136 F HA 0.485 6.014 4.527 1.670 0.000 0.366 136 F C -1.294 174.503 175.800 -0.005 0.000 1.104 136 F CA -1.836 56.148 58.000 -0.028 0.000 1.179 136 F CB 1.523 40.499 39.000 -0.040 0.000 1.437 136 F HN 0.424 nan 8.300 nan 0.000 0.528 137 P HA -0.129 nan 4.420 nan 0.000 0.226 137 P C 1.123 178.473 177.300 0.083 0.000 1.153 137 P CA 1.064 64.221 63.100 0.095 0.000 0.777 137 P CB 0.295 32.038 31.700 0.072 0.000 0.794 138 K N -0.450 120.000 120.400 0.083 0.000 2.305 138 K HA 0.008 5.331 4.320 1.671 0.000 0.199 138 K C 0.010 176.642 176.600 0.054 0.000 1.047 138 K CA 0.242 56.561 56.287 0.052 0.000 0.976 138 K CB -0.076 32.441 32.500 0.029 0.000 0.765 138 K HN 0.165 nan 8.250 nan 0.000 0.474 139 D N 2.071 122.519 120.400 0.079 0.000 2.389 139 D HA 0.036 5.679 4.640 1.671 0.000 0.247 139 D C -0.141 176.193 176.300 0.058 0.000 1.128 139 D CA 0.513 54.553 54.000 0.068 0.000 0.884 139 D CB 0.755 41.617 40.800 0.103 0.000 1.194 139 D HN -0.240 nan 8.370 nan 0.000 0.441 140 K N 1.453 121.875 120.400 0.037 0.000 2.185 140 K HA 0.563 5.886 4.320 1.671 0.000 0.269 140 K C 0.056 176.677 176.600 0.034 0.000 0.987 140 K CA -0.504 55.803 56.287 0.033 0.000 0.865 140 K CB 1.976 34.486 32.500 0.015 0.000 1.090 140 K HN 0.329 nan 8.250 nan 0.000 0.450 141 T N 1.182 115.766 114.554 0.050 0.000 2.864 141 T HA 0.497 5.849 4.350 1.671 0.000 0.299 141 T C -1.731 173.010 174.700 0.068 0.000 1.166 141 T CA -0.583 61.555 62.100 0.062 0.000 1.007 141 T CB 1.457 70.382 68.868 0.094 0.000 1.219 141 T HN 0.718 nan 8.240 nan 0.000 0.506 142 Q N 0.918 120.764 119.800 0.078 0.000 2.738 142 Q HA 0.669 6.012 4.340 1.671 0.000 0.301 142 Q C -0.370 175.694 176.000 0.107 0.000 0.901 142 Q CA -0.641 55.211 55.803 0.082 0.000 0.756 142 Q CB 1.211 29.982 28.738 0.054 0.000 1.463 142 Q HN 1.398 nan 8.270 nan 0.000 0.432 143 G N 0.677 109.540 108.800 0.104 0.000 2.384 143 G HA2 -0.184 4.779 3.960 1.671 0.000 0.668 143 G HA3 -0.184 4.779 3.960 1.671 0.000 0.668 143 G C -0.398 174.590 174.900 0.146 0.000 1.280 143 G CA -0.099 45.073 45.100 0.120 0.000 0.992 143 G HN 0.718 nan 8.290 nan 0.000 0.512 144 K N -0.971 119.524 120.400 0.159 0.000 2.057 144 K HA 0.066 5.389 4.320 1.671 0.000 0.206 144 K C 2.311 179.039 176.600 0.214 0.000 1.050 144 K CA 2.224 58.607 56.287 0.160 0.000 0.935 144 K CB -0.240 32.349 32.500 0.149 0.000 0.715 144 K HN 0.414 nan 8.250 nan 0.000 0.439 145 F N 0.987 121.022 119.950 0.141 0.000 2.102 145 F HA -0.204 5.324 4.527 1.669 0.000 0.298 145 F C 1.818 177.737 175.800 0.199 0.000 1.105 145 F CA 1.185 59.310 58.000 0.208 0.000 1.239 145 F CB -0.072 39.042 39.000 0.190 0.000 0.991 145 F HN -0.023 nan 8.300 nan 0.000 0.474 146 I N 0.946 121.691 120.570 0.291 0.000 2.315 146 I HA -0.270 4.903 4.170 1.671 0.000 0.248 146 I C 1.829 177.983 176.117 0.063 0.000 1.117 146 I CA 1.191 62.602 61.300 0.184 0.000 1.404 146 I CB -1.344 36.794 38.000 0.229 0.000 1.071 146 I HN 0.238 nan 8.210 nan 0.000 0.419 147 N N 0.750 119.485 118.700 0.057 0.000 2.188 147 N HA -0.167 5.576 4.740 1.671 0.000 0.184 147 N C 1.710 177.193 175.510 -0.046 0.000 1.018 147 N CA 0.978 54.036 53.050 0.012 0.000 0.858 147 N CB -0.166 38.342 38.487 0.035 0.000 0.989 147 N HN 0.462 nan 8.380 nan 0.000 0.426 148 E N 0.014 120.183 120.200 -0.052 0.000 2.051 148 E HA -0.180 5.173 4.350 1.671 0.000 0.192 148 E C 1.757 178.154 176.600 -0.338 0.000 0.991 148 E CA 0.610 56.960 56.400 -0.084 0.000 0.799 148 E CB -0.224 29.533 29.700 0.094 0.000 0.748 148 E HN 0.513 nan 8.360 nan 0.000 0.449 149 W N 2.205 122.991 121.300 -0.856 0.000 2.358 149 W HA -0.214 5.451 4.660 1.674 0.000 0.303 149 W C 1.068 177.315 176.519 -0.453 0.000 1.208 149 W CA 1.208 57.879 57.345 -1.124 0.000 1.274 149 W CB -0.043 28.792 29.460 -1.042 0.000 1.138 149 W HN 0.040 nan 8.180 nan 0.000 0.515 150 D N 0.254 120.433 120.400 -0.369 0.000 2.144 150 D HA -0.151 5.491 4.640 1.671 0.000 0.199 150 D C 2.332 178.457 176.300 -0.292 0.000 0.984 150 D CA 1.705 55.514 54.000 -0.319 0.000 0.834 150 D CB -0.559 40.171 40.800 -0.116 0.000 0.955 150 D HN 0.047 nan 8.370 nan 0.000 0.465 151 S N -0.156 115.403 115.700 -0.235 0.000 2.423 151 S HA -0.055 5.417 4.470 1.671 0.000 0.231 151 S C 1.993 176.477 174.600 -0.194 0.000 1.014 151 S CA 0.446 58.547 58.200 -0.166 0.000 0.965 151 S CB 0.139 63.279 63.200 -0.099 0.000 0.785 151 S HN 0.216 nan 8.310 nan 0.000 0.495 152 I N -0.591 119.804 120.570 -0.291 0.000 2.556 152 I HA 0.069 5.242 4.170 1.671 0.000 0.251 152 I C 1.818 177.727 176.117 -0.346 0.000 1.105 152 I CA 0.628 61.775 61.300 -0.256 0.000 1.436 152 I CB -0.158 37.740 38.000 -0.170 0.000 1.139 152 I HN 0.191 nan 8.210 nan 0.000 0.438 153 F N 1.687 121.129 119.950 -0.847 0.000 2.149 153 F HA -0.099 5.431 4.527 1.672 0.000 0.294 153 F C 2.463 178.025 175.800 -0.398 0.000 1.095 153 F CA 1.428 58.945 58.000 -0.806 0.000 1.276 153 F CB -0.127 37.981 39.000 -1.487 0.000 1.023 153 F HN -0.043 nan 8.300 nan 0.000 0.480 154 E N 0.514 120.493 120.200 -0.368 0.000 2.118 154 E HA -0.175 5.177 4.350 1.671 0.000 0.195 154 E C -0.241 176.177 176.600 -0.304 0.000 0.992 154 E CA 1.510 57.726 56.400 -0.306 0.000 0.804 154 E CB -2.004 27.594 29.700 -0.170 0.000 0.741 154 E HN 0.396 nan 8.360 nan 0.000 0.458 155 P HA -0.082 nan 4.420 nan 0.000 0.223 155 P C 1.426 178.573 177.300 -0.256 0.000 1.151 155 P CA 0.937 63.909 63.100 -0.214 0.000 0.787 155 P CB 0.031 31.634 31.700 -0.161 0.000 0.788 156 V N -4.101 115.607 119.914 -0.343 0.000 3.528 156 V HA 0.263 5.386 4.120 1.671 0.000 0.294 156 V C 1.992 177.716 176.094 -0.616 0.000 1.404 156 V CA 0.089 62.154 62.300 -0.392 0.000 1.065 156 V CB -0.672 30.992 31.823 -0.265 0.000 0.904 156 V HN -0.090 nan 8.190 nan 0.000 0.435 157 K N 2.461 122.473 120.400 -0.645 0.000 2.152 157 K HA -0.186 5.137 4.320 1.671 0.000 0.206 157 K C 2.184 178.518 176.600 -0.444 0.000 1.048 157 K CA 1.993 57.870 56.287 -0.683 0.000 0.933 157 K CB -0.238 31.890 32.500 -0.619 0.000 0.721 157 K HN 0.743 nan 8.250 nan 0.000 0.447 158 S N 0.123 115.596 115.700 -0.379 0.000 2.547 158 S HA -0.092 5.381 4.470 1.671 0.000 0.235 158 S C 1.222 175.625 174.600 -0.328 0.000 0.980 158 S CA 0.869 58.910 58.200 -0.266 0.000 0.941 158 S CB -0.151 62.929 63.200 -0.201 0.000 0.763 158 S HN 0.390 nan 8.310 nan 0.000 0.532 159 E N 0.030 119.856 120.200 -0.622 0.000 2.418 159 E HA 0.134 5.487 4.350 1.671 0.000 0.197 159 E C -0.474 175.805 176.600 -0.535 0.000 1.026 159 E CA 0.424 56.394 56.400 -0.716 0.000 0.862 159 E CB 0.026 29.034 29.700 -1.155 0.000 0.799 159 E HN 0.681 nan 8.360 nan 0.000 0.518 160 F N -0.039 119.898 119.950 -0.022 0.000 2.561 160 F HA 0.357 5.890 4.527 1.677 0.000 0.321 160 F C 0.294 176.121 175.800 0.045 0.000 1.065 160 F CA -1.552 56.471 58.000 0.038 0.000 0.934 160 F CB 1.079 40.136 39.000 0.095 0.000 1.215 160 F HN -0.282 nan 8.300 nan 0.000 0.471 161 N N 2.290 121.156 118.700 0.277 0.000 2.485 161 N HA 0.299 6.042 4.740 1.671 0.000 0.243 161 N C -1.507 174.111 175.510 0.180 0.000 0.987 161 N CA -0.420 52.736 53.050 0.176 0.000 0.940 161 N CB 0.609 39.177 38.487 0.135 0.000 1.122 161 N HN 0.396 nan 8.380 nan 0.000 0.509 162 L N 3.655 124.980 121.223 0.170 0.000 2.319 162 L HA 0.370 5.713 4.340 1.671 0.000 0.280 162 L C 0.123 177.055 176.870 0.103 0.000 1.099 162 L CA -0.605 54.327 54.840 0.153 0.000 0.828 162 L CB 0.841 43.004 42.059 0.174 0.000 1.150 162 L HN 0.344 nan 8.230 nan 0.000 0.442 163 V N -0.426 119.538 119.914 0.083 0.000 2.914 163 V HA 0.637 5.759 4.120 1.671 0.000 0.314 163 V C -0.606 175.510 176.094 0.037 0.000 1.084 163 V CA -0.971 61.368 62.300 0.064 0.000 0.963 163 V CB 2.184 34.054 31.823 0.078 0.000 1.025 163 V HN 0.620 nan 8.190 nan 0.000 0.432 164 D N 2.604 123.023 120.400 0.032 0.000 2.339 164 D HA 0.594 6.237 4.640 1.671 0.000 0.241 164 D C 0.629 176.928 176.300 -0.001 0.000 1.183 164 D CA 0.325 54.340 54.000 0.026 0.000 0.859 164 D CB 1.567 42.385 40.800 0.030 0.000 1.067 164 D HN 0.953 nan 8.370 nan 0.000 0.484 165 A N 3.020 125.834 122.820 -0.010 0.000 2.387 165 A HA 0.100 5.423 4.320 1.671 0.000 0.234 165 A C 2.058 179.633 177.584 -0.016 0.000 1.253 165 A CA -0.130 51.855 52.037 -0.087 0.000 0.894 165 A CB 0.040 18.965 19.000 -0.124 0.000 0.963 165 A HN 0.504 nan 8.150 nan 0.000 0.508 166 S N 0.423 116.195 115.700 0.121 0.000 2.372 166 S HA -0.212 5.261 4.470 1.671 0.000 0.227 166 S C 1.722 176.217 174.600 -0.175 0.000 1.044 166 S CA 1.771 59.983 58.200 0.020 0.000 1.050 166 S CB -0.385 62.799 63.200 -0.025 0.000 0.901 166 S HN 0.634 nan 8.310 nan 0.000 0.447 167 L N 0.679 121.782 121.223 -0.199 0.000 2.201 167 L HA -0.029 5.313 4.340 1.671 0.000 0.212 167 L C 2.650 179.309 176.870 -0.352 0.000 1.105 167 L CA 0.858 55.558 54.840 -0.234 0.000 0.775 167 L CB -0.922 41.031 42.059 -0.176 0.000 0.913 167 L HN 0.424 nan 8.230 nan 0.000 0.440 168 G N 0.264 108.700 108.800 -0.606 0.000 2.402 168 G HA2 -0.269 4.694 3.960 1.671 0.000 0.216 168 G HA3 -0.269 4.694 3.960 1.671 0.000 0.216 168 G C 1.536 176.134 174.900 -0.504 0.000 1.162 168 G CA 0.567 45.030 45.100 -1.063 0.000 0.777 168 G HN 0.215 nan 8.290 nan 0.000 0.539 169 L N 1.386 122.399 121.223 -0.349 0.000 2.056 169 L HA 0.250 5.593 4.340 1.671 0.000 0.207 169 L C 3.059 179.716 176.870 -0.355 0.000 1.078 169 L CA 1.979 56.650 54.840 -0.282 0.000 0.749 169 L CB -0.826 41.069 42.059 -0.273 0.000 0.901 169 L HN 0.231 nan 8.230 nan 0.000 0.433 170 A N -0.333 122.297 122.820 -0.318 0.000 1.917 170 A HA -0.328 4.995 4.320 1.671 0.000 0.219 170 A C 2.474 179.922 177.584 -0.226 0.000 1.182 170 A CA 2.252 54.127 52.037 -0.271 0.000 0.633 170 A CB -0.730 18.139 19.000 -0.218 0.000 0.819 170 A HN 0.536 nan 8.150 nan 0.000 0.448 171 K N -0.832 119.452 120.400 -0.194 0.000 2.097 171 K HA -0.172 5.151 4.320 1.671 0.000 0.206 171 K C 1.963 178.498 176.600 -0.109 0.000 1.049 171 K CA 1.784 57.999 56.287 -0.119 0.000 0.933 171 K CB -0.396 32.061 32.500 -0.071 0.000 0.717 171 K HN 0.562 nan 8.250 nan 0.000 0.442 172 C N 0.550 119.747 119.300 -0.172 0.000 2.486 172 C HA 0.048 5.511 4.460 1.671 0.000 0.279 172 C C 2.414 177.214 174.990 -0.317 0.000 1.302 172 C CA 0.221 59.131 59.018 -0.179 0.000 1.720 172 C CB -0.681 26.910 27.740 -0.249 0.000 2.030 172 C HN 0.476 nan 8.230 nan 0.000 0.490 173 L N 1.162 122.068 121.223 -0.529 0.000 2.201 173 L HA -0.090 5.253 4.340 1.671 0.000 0.212 173 L C 2.827 179.591 176.870 -0.176 0.000 1.105 173 L CA 1.224 55.766 54.840 -0.496 0.000 0.775 173 L CB -0.715 41.036 42.059 -0.512 0.000 0.913 173 L HN 0.323 nan 8.230 nan 0.000 0.440 174 A N 0.159 122.897 122.820 -0.136 0.000 1.933 174 A HA -0.085 5.238 4.320 1.671 0.000 0.218 174 A C 1.236 178.817 177.584 -0.005 0.000 1.175 174 A CA 0.871 52.868 52.037 -0.067 0.000 0.628 174 A CB -0.315 18.645 19.000 -0.067 0.000 0.814 174 A HN 0.209 nan 8.150 nan 0.000 0.444 175 I N 1.682 122.267 120.570 0.024 0.000 2.291 175 I HA 0.186 5.359 4.170 1.671 0.000 0.292 175 I C -0.542 175.642 176.117 0.112 0.000 1.064 175 I CA -0.528 60.809 61.300 0.062 0.000 1.269 175 I CB 0.473 38.513 38.000 0.066 0.000 1.418 175 I HN 0.095 nan 8.210 nan 0.000 0.485 176 K N 5.052 125.516 120.400 0.107 0.000 2.298 176 K HA 0.183 5.506 4.320 1.671 0.000 0.280 176 K C 0.074 176.732 176.600 0.097 0.000 1.032 176 K CA -0.512 55.854 56.287 0.131 0.000 0.958 176 K CB 1.200 33.772 32.500 0.120 0.000 0.978 176 K HN 0.545 nan 8.250 nan 0.000 0.472 177 D N 0.015 120.469 120.400 0.091 0.000 2.447 177 D HA -0.020 5.622 4.640 1.671 0.000 0.265 177 D C 0.943 177.248 176.300 0.008 0.000 1.250 177 D CA -0.355 53.673 54.000 0.047 0.000 1.046 177 D CB 0.500 41.323 40.800 0.038 0.000 1.095 177 D HN 0.574 nan 8.370 nan 0.000 0.555 178 E N -1.083 119.115 120.200 -0.003 0.000 2.085 178 E HA -0.326 5.027 4.350 1.671 0.000 0.194 178 E C 1.729 178.298 176.600 -0.052 0.000 0.994 178 E CA 1.216 57.607 56.400 -0.015 0.000 0.801 178 E CB 0.049 29.742 29.700 -0.012 0.000 0.743 178 E HN 0.480 nan 8.360 nan 0.000 0.453 179 Q N 0.887 120.642 119.800 -0.076 0.000 2.079 179 Q HA -0.169 5.173 4.340 1.671 0.000 0.200 179 Q C 1.666 177.528 176.000 -0.229 0.000 0.974 179 Q CA 1.986 57.712 55.803 -0.127 0.000 0.840 179 Q CB 0.033 28.699 28.738 -0.121 0.000 0.898 179 Q HN 0.357 nan 8.270 nan 0.000 0.430 180 E N -0.351 119.695 120.200 -0.256 0.000 2.107 180 E HA -0.115 5.237 4.350 1.671 0.000 0.191 180 E C 2.017 178.446 176.600 -0.286 0.000 0.982 180 E CA 1.059 57.168 56.400 -0.485 0.000 0.809 180 E CB -0.086 29.461 29.700 -0.255 0.000 0.756 180 E HN 0.359 nan 8.360 nan 0.000 0.459 181 L N 0.635 121.797 121.223 -0.103 0.000 2.093 181 L HA -0.150 5.193 4.340 1.671 0.000 0.208 181 L C 2.593 179.382 176.870 -0.136 0.000 1.085 181 L CA 0.889 55.726 54.840 -0.005 0.000 0.755 181 L CB -0.446 41.666 42.059 0.089 0.000 0.904 181 L HN 0.143 nan 8.230 nan 0.000 0.435 182 A N 0.341 123.078 122.820 -0.139 0.000 1.933 182 A HA -0.213 5.110 4.320 1.671 0.000 0.218 182 A C 2.034 179.540 177.584 -0.129 0.000 1.175 182 A CA 1.918 53.867 52.037 -0.147 0.000 0.628 182 A CB -0.515 18.427 19.000 -0.096 0.000 0.814 182 A HN 0.440 nan 8.150 nan 0.000 0.444 183 N N 0.113 118.722 118.700 -0.151 0.000 2.142 183 N HA -0.059 5.683 4.740 1.671 0.000 0.186 183 N C 1.593 177.136 175.510 0.056 0.000 1.023 183 N CA 1.503 54.531 53.050 -0.038 0.000 0.852 183 N CB -0.450 37.857 38.487 -0.299 0.000 0.998 183 N HN 0.564 nan 8.380 nan 0.000 0.424 184 I N 1.025 121.568 120.570 -0.044 0.000 2.315 184 I HA -0.187 4.986 4.170 1.671 0.000 0.248 184 I C 2.395 178.394 176.117 -0.196 0.000 1.117 184 I CA 0.877 62.194 61.300 0.028 0.000 1.404 184 I CB -0.095 37.998 38.000 0.156 0.000 1.071 184 I HN 0.105 nan 8.210 nan 0.000 0.419 185 K N 1.210 121.254 120.400 -0.594 0.000 2.057 185 K HA -0.138 5.185 4.320 1.671 0.000 0.207 185 K C 2.164 178.531 176.600 -0.389 0.000 1.049 185 K CA 1.566 57.303 56.287 -0.917 0.000 0.931 185 K CB -0.391 31.466 32.500 -1.071 0.000 0.714 185 K HN 0.341 nan 8.250 nan 0.000 0.440 186 G N 0.538 109.191 108.800 -0.245 0.000 2.446 186 G HA2 -0.299 4.663 3.960 1.671 0.000 0.217 186 G HA3 -0.299 4.663 3.960 1.671 0.000 0.217 186 G C 1.591 176.326 174.900 -0.275 0.000 1.168 186 G CA 1.057 45.997 45.100 -0.268 0.000 0.771 186 G HN 0.454 nan 8.290 nan 0.000 0.551 187 A N 0.685 123.451 122.820 -0.089 0.000 1.908 187 A HA -0.034 5.288 4.320 1.671 0.000 0.218 187 A C 2.719 180.323 177.584 0.034 0.000 1.181 187 A CA 2.393 54.442 52.037 0.020 0.000 0.627 187 A CB -0.726 18.392 19.000 0.196 0.000 0.818 187 A HN 0.328 nan 8.150 nan 0.000 0.445 188 S N -0.593 115.124 115.700 0.028 0.000 2.368 188 S HA -0.172 5.301 4.470 1.671 0.000 0.225 188 S C 2.067 176.696 174.600 0.049 0.000 1.030 188 S CA 1.523 59.776 58.200 0.089 0.000 0.999 188 S CB -0.309 62.969 63.200 0.131 0.000 0.844 188 S HN 0.617 nan 8.310 nan 0.000 0.459 189 R N 0.405 120.876 120.500 -0.049 0.000 2.096 189 R HA -0.036 5.306 4.340 1.671 0.000 0.235 189 R C 2.207 178.466 176.300 -0.069 0.000 1.127 189 R CA 1.222 57.286 56.100 -0.060 0.000 0.968 189 R CB -0.533 29.693 30.300 -0.123 0.000 0.861 189 R HN 0.257 nan 8.270 nan 0.000 0.440 190 V N 0.299 120.118 119.914 -0.158 0.000 2.358 190 V HA -0.226 4.897 4.120 1.671 0.000 0.246 190 V C 2.124 178.175 176.094 -0.071 0.000 1.047 190 V CA 1.937 64.082 62.300 -0.259 0.000 1.035 190 V CB -0.372 31.052 31.823 -0.666 0.000 0.658 190 V HN 0.284 nan 8.190 nan 0.000 0.452 191 S N -0.218 115.562 115.700 0.134 0.000 2.370 191 S HA -0.206 5.267 4.470 1.671 0.000 0.226 191 S C 2.011 176.780 174.600 0.282 0.000 1.033 191 S CA 1.677 60.102 58.200 0.374 0.000 1.011 191 S CB -0.381 63.030 63.200 0.352 0.000 0.852 191 S HN 0.410 nan 8.310 nan 0.000 0.457 192 V N 1.655 121.687 119.914 0.196 0.000 2.453 192 V HA -0.057 5.066 4.120 1.671 0.000 0.247 192 V C 2.325 178.533 176.094 0.190 0.000 1.048 192 V CA 1.635 64.049 62.300 0.190 0.000 1.049 192 V CB -0.877 31.035 31.823 0.149 0.000 0.672 192 V HN 0.463 nan 8.190 nan 0.000 0.457 193 A N -0.386 122.522 122.820 0.146 0.000 1.877 193 A HA -0.144 5.178 4.320 1.671 0.000 0.216 193 A C 2.338 180.070 177.584 0.246 0.000 1.186 193 A CA 2.276 54.395 52.037 0.135 0.000 0.620 193 A CB -0.831 18.198 19.000 0.048 0.000 0.822 193 A HN 0.441 nan 8.150 nan 0.000 0.443 194 V N -0.653 119.452 119.914 0.318 0.000 2.358 194 V HA -0.268 4.855 4.120 1.671 0.000 0.246 194 V C 2.564 178.939 176.094 0.469 0.000 1.047 194 V CA 2.333 64.909 62.300 0.461 0.000 1.035 194 V CB -0.639 31.511 31.823 0.545 0.000 0.658 194 V HN 0.677 nan 8.190 nan 0.000 0.452 195 M N 0.190 120.028 119.600 0.397 0.000 2.067 195 M HA -0.142 5.341 4.480 1.671 0.000 0.260 195 M C 2.278 178.816 176.300 0.397 0.000 1.069 195 M CA 2.165 57.703 55.300 0.396 0.000 1.117 195 M CB -0.532 32.265 32.600 0.328 0.000 1.334 195 M HN 0.239 nan 8.290 nan 0.000 0.407 196 S N -0.511 115.378 115.700 0.315 0.000 2.371 196 S HA -0.028 5.445 4.470 1.671 0.000 0.224 196 S C 1.736 176.468 174.600 0.220 0.000 1.029 196 S CA 1.163 59.518 58.200 0.258 0.000 0.978 196 S CB -0.086 63.236 63.200 0.204 0.000 0.833 196 S HN 0.311 nan 8.310 nan 0.000 0.466 197 K N -0.898 119.650 120.400 0.247 0.000 2.355 197 K HA 0.357 5.679 4.320 1.671 0.000 0.198 197 K C 0.872 177.659 176.600 0.312 0.000 1.039 197 K CA 0.101 56.520 56.287 0.221 0.000 1.075 197 K CB 0.207 32.810 32.500 0.170 0.000 0.870 197 K HN 0.457 nan 8.250 nan 0.000 0.540 198 Y N -1.851 118.590 120.300 0.235 0.000 2.921 198 Y HA 0.135 5.688 4.550 1.672 0.000 0.246 198 Y C 1.589 177.577 175.900 0.146 0.000 1.030 198 Y CA -0.137 58.080 58.100 0.195 0.000 1.338 198 Y CB -0.130 38.446 38.460 0.194 0.000 1.493 198 Y HN -0.077 nan 8.280 nan 0.000 0.452 199 F N 1.306 121.380 119.950 0.208 0.000 2.069 199 F HA -0.191 5.339 4.527 1.672 0.000 0.298 199 F C 2.355 178.094 175.800 -0.101 0.000 1.113 199 F CA 2.636 60.672 58.000 0.059 0.000 1.214 199 F CB -0.916 38.139 39.000 0.091 0.000 0.978 199 F HN 0.001 nan 8.300 nan 0.000 0.474 200 V N -1.251 118.562 119.914 -0.169 0.000 2.287 200 V HA -0.266 4.857 4.120 1.671 0.000 0.248 200 V C 2.066 177.944 176.094 -0.360 0.000 1.053 200 V CA 2.289 64.371 62.300 -0.364 0.000 1.027 200 V CB -1.172 30.598 31.823 -0.088 0.000 0.646 200 V HN 0.239 nan 8.190 nan 0.000 0.447 201 D N 0.259 120.514 120.400 -0.242 0.000 2.104 201 D HA -0.147 5.495 4.640 1.671 0.000 0.194 201 D C 2.345 178.380 176.300 -0.442 0.000 0.994 201 D CA 1.781 55.627 54.000 -0.257 0.000 0.830 201 D CB -0.303 40.389 40.800 -0.181 0.000 0.959 201 D HN 0.541 nan 8.370 nan 0.000 0.452 202 E N 0.125 119.962 120.200 -0.605 0.000 2.072 202 E HA -0.124 5.229 4.350 1.671 0.000 0.191 202 E C 2.224 178.239 176.600 -0.976 0.000 0.985 202 E CA 0.232 56.098 56.400 -0.891 0.000 0.801 202 E CB -0.400 28.769 29.700 -0.885 0.000 0.750 202 E HN 0.227 nan 8.360 nan 0.000 0.452 203 L N 1.489 122.300 121.223 -0.688 0.000 1.994 203 L HA -0.162 5.180 4.340 1.671 0.000 0.208 203 L C 2.395 178.990 176.870 -0.457 0.000 1.071 203 L CA 2.459 56.990 54.840 -0.515 0.000 0.745 203 L CB -0.955 40.664 42.059 -0.734 0.000 0.892 203 L HN 0.098 nan 8.230 nan 0.000 0.431 204 S N -2.465 112.952 115.700 -0.473 0.000 2.399 204 S HA -0.178 5.295 4.470 1.671 0.000 0.231 204 S C 1.847 176.274 174.600 -0.288 0.000 1.022 204 S CA 1.500 59.455 58.200 -0.409 0.000 0.983 204 S CB -1.260 61.614 63.200 -0.542 0.000 0.803 204 S HN 0.555 nan 8.310 nan 0.000 0.480 205 T N 1.230 115.588 114.554 -0.326 0.000 2.737 205 T HA -0.012 5.341 4.350 1.671 0.000 0.265 205 T C 1.466 176.074 174.700 -0.152 0.000 1.038 205 T CA 1.442 63.397 62.100 -0.243 0.000 1.144 205 T CB -0.515 68.171 68.868 -0.303 0.000 0.866 205 T HN 0.427 nan 8.240 nan 0.000 0.434 206 Y N 1.180 121.300 120.300 -0.300 0.000 2.165 206 Y HA -0.048 5.505 4.550 1.671 0.000 0.286 206 Y C 2.404 178.130 175.900 -0.289 0.000 1.155 206 Y CA -0.246 57.665 58.100 -0.315 0.000 1.164 206 Y CB -0.819 37.396 38.460 -0.407 0.000 0.978 206 Y HN 0.174 nan 8.280 nan 0.000 0.513 207 I N -0.084 120.375 120.570 -0.185 0.000 2.202 207 I HA -0.252 4.921 4.170 1.671 0.000 0.242 207 I C 2.210 178.227 176.117 -0.166 0.000 1.091 207 I CA 1.692 62.816 61.300 -0.293 0.000 1.368 207 I CB -1.365 36.238 38.000 -0.661 0.000 1.058 207 I HN 0.158 nan 8.210 nan 0.000 0.410 208 D N 0.740 121.068 120.400 -0.121 0.000 2.149 208 D HA -0.232 5.411 4.640 1.671 0.000 0.198 208 D C 2.041 178.315 176.300 -0.043 0.000 0.990 208 D CA 1.415 55.387 54.000 -0.046 0.000 0.839 208 D CB 0.067 40.853 40.800 -0.024 0.000 0.948 208 D HN 0.378 nan 8.370 nan 0.000 0.460 209 Q N -1.124 118.644 119.800 -0.053 0.000 2.403 209 Q HA 0.210 5.553 4.340 1.671 0.000 0.203 209 Q C 1.120 177.082 176.000 -0.064 0.000 0.932 209 Q CA 0.416 56.192 55.803 -0.045 0.000 0.945 209 Q CB 0.651 29.369 28.738 -0.033 0.000 1.045 209 Q HN 0.381 nan 8.270 nan 0.000 0.511 210 G N 2.549 111.300 108.800 -0.083 0.000 2.249 210 G HA2 -0.335 4.628 3.960 1.671 0.000 0.273 210 G HA3 -0.335 4.628 3.960 1.671 0.000 0.273 210 G C 0.019 174.835 174.900 -0.139 0.000 1.036 210 G CA 0.495 45.532 45.100 -0.103 0.000 0.824 210 G HN 0.228 nan 8.290 nan 0.000 0.504 211 K N 0.292 120.593 120.400 -0.166 0.000 2.511 211 K HA 0.252 5.575 4.320 1.671 0.000 0.280 211 K C 0.465 176.879 176.600 -0.309 0.000 1.008 211 K CA 0.318 56.447 56.287 -0.264 0.000 1.050 211 K CB 0.410 32.661 32.500 -0.414 0.000 0.889 211 K HN 0.018 nan 8.250 nan 0.000 0.484 212 K N 5.087 125.314 120.400 -0.289 0.000 2.264 212 K HA 0.393 5.716 4.320 1.671 0.000 0.277 212 K C -0.563 175.841 176.600 -0.327 0.000 1.067 212 K CA -0.329 55.791 56.287 -0.278 0.000 0.900 212 K CB 0.355 32.733 32.500 -0.203 0.000 1.124 212 K HN 0.735 nan 8.250 nan 0.000 0.469 213 I N 1.232 121.590 120.570 -0.352 0.000 2.743 213 I HA 0.150 5.323 4.170 1.671 0.000 0.292 213 I C -0.251 175.710 176.117 -0.260 0.000 1.343 213 I CA -0.414 60.681 61.300 -0.340 0.000 1.038 213 I CB 2.163 39.834 38.000 -0.548 0.000 1.311 213 I HN 0.613 nan 8.210 nan 0.000 0.426 214 T N 1.298 115.743 114.554 -0.182 0.000 2.904 214 T HA 0.310 5.663 4.350 1.671 0.000 0.290 214 T C 1.055 175.736 174.700 -0.032 0.000 1.018 214 T CA 0.170 62.168 62.100 -0.170 0.000 1.075 214 T CB 0.901 69.705 68.868 -0.106 0.000 0.986 214 T HN 0.708 nan 8.240 nan 0.000 0.523 215 H N 0.952 120.066 119.070 0.074 0.000 2.352 215 H HA -0.098 5.461 4.556 1.671 0.000 0.299 215 H C 2.638 178.034 175.328 0.113 0.000 1.097 215 H CA 1.866 57.990 56.048 0.127 0.000 1.311 215 H CB -0.019 29.788 29.762 0.075 0.000 1.377 215 H HN 0.787 nan 8.280 nan 0.000 0.504 216 S N 0.426 116.227 115.700 0.168 0.000 2.406 216 S HA -0.117 5.356 4.470 1.671 0.000 0.228 216 S C 2.032 176.685 174.600 0.089 0.000 1.020 216 S CA 0.760 59.017 58.200 0.094 0.000 0.965 216 S CB 0.071 63.300 63.200 0.049 0.000 0.798 216 S HN 0.152 nan 8.310 nan 0.000 0.488 217 K N 0.810 121.264 120.400 0.089 0.000 2.057 217 K HA 0.061 5.384 4.320 1.671 0.000 0.206 217 K C 1.772 178.485 176.600 0.188 0.000 1.050 217 K CA 0.870 57.204 56.287 0.078 0.000 0.935 217 K CB -0.761 31.742 32.500 0.006 0.000 0.715 217 K HN 0.419 nan 8.250 nan 0.000 0.439 218 F N 1.592 121.581 119.950 0.065 0.000 2.134 218 F HA -0.132 5.398 4.527 1.672 0.000 0.299 218 F C 2.619 178.511 175.800 0.153 0.000 1.097 218 F CA 1.372 59.466 58.000 0.158 0.000 1.264 218 F CB -1.035 38.102 39.000 0.227 0.000 1.001 218 F HN 0.027 nan 8.300 nan 0.000 0.479 219 S N -0.055 115.791 115.700 0.243 0.000 2.370 219 S HA -0.187 5.286 4.470 1.671 0.000 0.226 219 S C 1.793 176.379 174.600 -0.022 0.000 1.033 219 S CA 1.795 60.005 58.200 0.016 0.000 1.011 219 S CB -0.434 62.743 63.200 -0.039 0.000 0.852 219 S HN 0.405 nan 8.310 nan 0.000 0.457 220 D N 0.818 121.236 120.400 0.030 0.000 2.144 220 D HA -0.100 5.542 4.640 1.671 0.000 0.200 220 D C 2.059 178.385 176.300 0.044 0.000 0.978 220 D CA 0.971 54.968 54.000 -0.004 0.000 0.833 220 D CB -0.585 40.224 40.800 0.015 0.000 0.961 220 D HN 0.634 nan 8.370 nan 0.000 0.470 221 Q N -0.153 119.731 119.800 0.140 0.000 2.050 221 Q HA -0.151 5.192 4.340 1.671 0.000 0.202 221 Q C 2.128 178.237 176.000 0.181 0.000 0.980 221 Q CA 1.077 56.994 55.803 0.190 0.000 0.840 221 Q CB -0.085 28.832 28.738 0.298 0.000 0.898 221 Q HN 0.212 nan 8.270 nan 0.000 0.424 222 M N 0.202 119.945 119.600 0.238 0.000 2.132 222 M HA -0.183 5.300 4.480 1.671 0.000 0.263 222 M C 2.101 178.455 176.300 0.090 0.000 1.065 222 M CA 1.683 57.088 55.300 0.175 0.000 1.122 222 M CB -0.291 32.449 32.600 0.232 0.000 1.365 222 M HN 0.335 nan 8.290 nan 0.000 0.411 223 E N -0.107 120.024 120.200 -0.115 0.000 2.118 223 E HA -0.166 5.187 4.350 1.671 0.000 0.195 223 E C 1.660 178.403 176.600 0.238 0.000 0.992 223 E CA 1.697 57.953 56.400 -0.239 0.000 0.804 223 E CB 0.142 29.548 29.700 -0.491 0.000 0.741 223 E HN 0.368 nan 8.360 nan 0.000 0.458 224 S N 0.396 116.167 115.700 0.117 0.000 2.474 224 S HA -0.114 5.359 4.470 1.671 0.000 0.235 224 S C 1.590 176.269 174.600 0.131 0.000 0.997 224 S CA 0.319 58.594 58.200 0.124 0.000 0.949 224 S CB -0.154 63.085 63.200 0.066 0.000 0.766 224 S HN 0.224 nan 8.310 nan 0.000 0.517 225 L N 1.623 122.902 121.223 0.093 0.000 2.187 225 L HA 0.076 5.419 4.340 1.671 0.000 0.213 225 L C 1.786 178.769 176.870 0.187 0.000 1.100 225 L CA 1.142 55.922 54.840 -0.099 0.000 0.765 225 L CB -0.575 41.221 42.059 -0.439 0.000 0.904 225 L HN 0.319 nan 8.230 nan 0.000 0.437 226 I N -0.968 119.860 120.570 0.430 0.000 2.614 226 I HA -0.249 4.924 4.170 1.671 0.000 0.258 226 I C 1.331 177.652 176.117 0.339 0.000 1.189 226 I CA 1.089 62.668 61.300 0.464 0.000 1.462 226 I CB -0.117 38.069 38.000 0.309 0.000 1.092 226 I HN 0.247 nan 8.210 nan 0.000 0.442 227 D N 0.623 121.175 120.400 0.253 0.000 2.355 227 D HA -0.045 5.597 4.640 1.671 0.000 0.218 227 D C 0.460 176.861 176.300 0.168 0.000 1.004 227 D CA 0.469 54.574 54.000 0.175 0.000 0.880 227 D CB -0.276 40.602 40.800 0.129 0.000 0.911 227 D HN 0.238 nan 8.370 nan 0.000 0.528 228 N N 1.496 120.320 118.700 0.207 0.000 2.817 228 N HA -0.017 5.726 4.740 1.671 0.000 0.234 228 N C 1.058 176.736 175.510 0.281 0.000 1.066 228 N CA -0.090 53.061 53.050 0.169 0.000 0.926 228 N CB 0.701 39.225 38.487 0.063 0.000 1.176 228 N HN 0.144 nan 8.380 nan 0.000 0.506 229 E N 2.279 122.626 120.200 0.245 0.000 2.153 229 E HA -0.161 5.192 4.350 1.671 0.000 0.194 229 E C 1.288 178.014 176.600 0.211 0.000 0.988 229 E CA 1.171 57.733 56.400 0.270 0.000 0.811 229 E CB -0.029 29.756 29.700 0.142 0.000 0.746 229 E HN 0.425 nan 8.360 nan 0.000 0.466 230 A N 0.937 123.839 122.820 0.138 0.000 1.972 230 A HA -0.133 5.190 4.320 1.671 0.000 0.219 230 A C 2.000 179.615 177.584 0.052 0.000 1.169 230 A CA 1.246 53.331 52.037 0.081 0.000 0.635 230 A CB -0.921 18.120 19.000 0.068 0.000 0.810 230 A HN 0.523 nan 8.150 nan 0.000 0.446 231 F N -0.164 119.728 119.950 -0.096 0.000 2.134 231 F HA -0.143 5.386 4.527 1.671 0.000 0.299 231 F C 1.674 177.298 175.800 -0.294 0.000 1.097 231 F CA 1.624 59.475 58.000 -0.248 0.000 1.264 231 F CB -0.383 38.349 39.000 -0.448 0.000 1.001 231 F HN 0.192 nan 8.300 nan 0.000 0.479 232 F N 0.488 120.331 119.950 -0.179 0.000 2.407 232 F HA -0.031 5.500 4.527 1.672 0.000 0.299 232 F C 2.229 177.867 175.800 -0.270 0.000 1.097 232 F CA 0.961 58.774 58.000 -0.312 0.000 1.422 232 F CB -0.785 38.121 39.000 -0.157 0.000 1.067 232 F HN 0.065 nan 8.300 nan 0.000 0.539 233 Q N -0.519 119.258 119.800 -0.039 0.000 2.403 233 Q HA 0.047 5.390 4.340 1.671 0.000 0.203 233 Q C 0.235 176.181 176.000 -0.090 0.000 0.932 233 Q CA 0.145 55.922 55.803 -0.044 0.000 0.945 233 Q CB -0.019 28.717 28.738 -0.003 0.000 1.045 233 Q HN 0.123 nan 8.270 nan 0.000 0.511 234 T N 2.009 116.464 114.554 -0.165 0.000 2.793 234 T HA 0.007 5.359 4.350 1.671 0.000 0.289 234 T C 1.038 175.661 174.700 -0.129 0.000 0.956 234 T CA -0.194 61.813 62.100 -0.154 0.000 1.177 234 T CB 0.686 69.416 68.868 -0.230 0.000 0.897 234 T HN 0.039 nan 8.240 nan 0.000 0.533 235 K N 2.219 122.570 120.400 -0.081 0.000 2.160 235 K HA -0.135 5.188 4.320 1.671 0.000 0.206 235 K C 2.517 179.077 176.600 -0.066 0.000 1.047 235 K CA 1.226 57.475 56.287 -0.063 0.000 0.930 235 K CB -0.670 31.805 32.500 -0.042 0.000 0.720 235 K HN 0.657 nan 8.250 nan 0.000 0.450 236 S N 0.880 116.537 115.700 -0.071 0.000 2.383 236 S HA -0.092 5.381 4.470 1.671 0.000 0.229 236 S C 1.946 176.504 174.600 -0.070 0.000 1.030 236 S CA 0.785 58.950 58.200 -0.058 0.000 1.002 236 S CB -0.112 63.059 63.200 -0.049 0.000 0.829 236 S HN 0.296 nan 8.310 nan 0.000 0.467 237 L N 0.372 121.524 121.223 -0.118 0.000 2.291 237 L HA 0.145 5.488 4.340 1.671 0.000 0.214 237 L C 0.802 177.617 176.870 -0.092 0.000 1.120 237 L CA 0.672 55.434 54.840 -0.129 0.000 0.799 237 L CB -0.522 41.389 42.059 -0.247 0.000 0.925 237 L HN 0.320 nan 8.230 nan 0.000 0.446 238 K N 0.392 120.742 120.400 -0.085 0.000 3.244 238 K HA -0.183 5.140 4.320 1.671 0.000 0.270 238 K C 0.039 176.587 176.600 -0.087 0.000 1.016 238 K CA 0.204 56.448 56.287 -0.071 0.000 0.754 238 K CB -1.652 30.817 32.500 -0.051 0.000 1.326 238 K HN 0.308 nan 8.250 nan 0.000 0.465 239 L N -1.067 120.096 121.223 -0.101 0.000 3.202 239 L HA 0.155 5.497 4.340 1.671 0.000 0.278 239 L C 1.964 178.764 176.870 -0.117 0.000 1.268 239 L CA 0.063 54.827 54.840 -0.126 0.000 1.034 239 L CB 0.751 42.732 42.059 -0.130 0.000 1.407 239 L HN 0.472 nan 8.230 nan 0.000 0.581 240 G N 0.560 109.307 108.800 -0.088 0.000 2.479 240 G HA2 -0.248 4.715 3.960 1.671 0.000 0.220 240 G HA3 -0.248 4.715 3.960 1.671 0.000 0.220 240 G C 1.097 175.957 174.900 -0.067 0.000 1.115 240 G CA 1.109 46.168 45.100 -0.068 0.000 0.757 240 G HN 0.583 nan 8.290 nan 0.000 0.560 241 D N -0.257 120.093 120.400 -0.083 0.000 2.354 241 D HA 0.014 5.657 4.640 1.671 0.000 0.209 241 D C 0.866 177.120 176.300 -0.078 0.000 1.015 241 D CA -0.251 53.709 54.000 -0.067 0.000 0.867 241 D CB 0.121 40.882 40.800 -0.065 0.000 0.933 241 D HN 0.116 nan 8.370 nan 0.000 0.520 242 I N 2.298 122.775 120.570 -0.155 0.000 2.471 242 I HA 0.054 5.227 4.170 1.671 0.000 0.286 242 I C 0.386 176.444 176.117 -0.099 0.000 1.079 242 I CA -0.462 60.685 61.300 -0.254 0.000 1.398 242 I CB 0.695 38.405 38.000 -0.483 0.000 1.403 242 I HN -0.122 nan 8.210 nan 0.000 0.530 243 D N 6.790 127.249 120.400 0.099 0.000 2.402 243 D HA 0.038 5.681 4.640 1.671 0.000 0.235 243 D C 1.004 177.359 176.300 0.091 0.000 1.226 243 D CA -0.381 53.688 54.000 0.114 0.000 0.918 243 D CB 0.804 41.692 40.800 0.146 0.000 1.043 243 D HN 0.203 nan 8.370 nan 0.000 0.506 244 L N 3.362 124.559 121.223 -0.044 0.000 2.187 244 L HA -0.133 5.210 4.340 1.671 0.000 0.213 244 L C 1.593 178.428 176.870 -0.057 0.000 1.100 244 L CA 1.284 56.046 54.840 -0.130 0.000 0.765 244 L CB -0.672 41.304 42.059 -0.138 0.000 0.904 244 L HN 0.387 nan 8.230 nan 0.000 0.437 245 D N -0.763 119.631 120.400 -0.010 0.000 2.350 245 D HA -0.126 5.516 4.640 1.671 0.000 0.216 245 D C 1.602 177.911 176.300 0.014 0.000 0.968 245 D CA 0.720 54.718 54.000 -0.004 0.000 0.894 245 D CB 0.124 40.917 40.800 -0.013 0.000 0.909 245 D HN 0.483 nan 8.370 nan 0.000 0.520 246 Q N -0.326 119.503 119.800 0.049 0.000 2.172 246 Q HA 0.180 5.522 4.340 1.671 0.000 0.217 246 Q C -0.272 175.805 176.000 0.128 0.000 0.832 246 Q CA -0.309 55.520 55.803 0.044 0.000 1.010 246 Q CB 1.217 29.907 28.738 -0.079 0.000 1.133 246 Q HN 0.123 nan 8.270 nan 0.000 0.489 247 L N 1.284 122.567 121.223 0.099 0.000 2.317 247 L HA 0.375 5.718 4.340 1.671 0.000 0.281 247 L C -0.796 176.106 176.870 0.053 0.000 1.024 247 L CA 0.020 54.904 54.840 0.073 0.000 0.810 247 L CB 1.294 43.253 42.059 -0.167 0.000 1.240 247 L HN -0.025 nan 8.230 nan 0.000 0.427 248 E N 2.488 122.755 120.200 0.113 0.000 2.429 248 E HA 0.282 5.634 4.350 1.671 0.000 0.276 248 E C -1.781 174.844 176.600 0.042 0.000 0.953 248 E CA -0.703 55.754 56.400 0.095 0.000 0.787 248 E CB 1.087 30.871 29.700 0.139 0.000 1.307 248 E HN 0.455 nan 8.360 nan 0.000 0.458 249 W N 0.347 121.646 121.300 -0.002 0.000 2.202 249 W HA 0.136 5.799 4.660 1.671 0.000 0.332 249 W C 0.875 177.346 176.519 -0.080 0.000 1.263 249 W CA -0.572 56.631 57.345 -0.237 0.000 1.223 249 W CB 0.541 29.829 29.460 -0.286 0.000 1.128 249 W HN 0.585 nan 8.180 nan 0.000 0.573 250 C N 1.445 120.854 119.300 0.181 0.000 2.467 250 C HA 0.034 5.497 4.460 1.671 0.000 0.279 250 C C -0.009 175.142 174.990 0.269 0.000 1.347 250 C CA 0.502 59.694 59.018 0.291 0.000 1.748 250 C CB -1.525 26.440 27.740 0.375 0.000 1.977 250 C HN 0.619 nan 8.230 nan 0.000 0.501 251 Y N -3.941 116.365 120.300 0.011 0.000 2.814 251 Y HA 0.388 5.940 4.550 1.671 0.000 0.348 251 Y C -0.587 175.179 175.900 -0.224 0.000 1.245 251 Y CA -1.220 56.809 58.100 -0.118 0.000 1.086 251 Y CB -0.166 38.149 38.460 -0.241 0.000 1.373 251 Y HN -0.326 nan 8.280 nan 0.000 0.451 252 T N 4.012 118.499 114.554 -0.112 0.000 2.779 252 T HA 0.329 5.682 4.350 1.671 0.000 0.296 252 T C -2.644 171.896 174.700 -0.268 0.000 0.938 252 T CA -0.814 61.088 62.100 -0.329 0.000 1.119 252 T CB 0.375 69.129 68.868 -0.189 0.000 0.891 252 T HN 0.312 nan 8.240 nan 0.000 0.526 253 P HA 0.072 nan 4.420 nan 0.000 0.263 253 P C -0.452 176.763 177.300 -0.141 0.000 1.175 253 P CA 0.140 63.019 63.100 -0.368 0.000 0.761 253 P CB 0.201 31.608 31.700 -0.488 0.000 0.794 254 I N 4.754 125.317 120.570 -0.012 0.000 2.304 254 I HA 0.305 5.477 4.170 1.671 0.000 0.291 254 I C 0.346 176.411 176.117 -0.087 0.000 1.018 254 I CA -0.131 61.160 61.300 -0.015 0.000 1.260 254 I CB 0.299 38.322 38.000 0.038 0.000 1.390 254 I HN 0.123 nan 8.210 nan 0.000 0.475 255 I N 6.732 127.238 120.570 -0.105 0.000 2.436 255 I HA 0.404 5.577 4.170 1.671 0.000 0.289 255 I C -0.556 175.393 176.117 -0.279 0.000 1.010 255 I CA -0.482 60.742 61.300 -0.126 0.000 1.098 255 I CB 1.633 39.589 38.000 -0.075 0.000 1.266 255 I HN 0.549 nan 8.210 nan 0.000 0.434 256 Q N 4.709 124.367 119.800 -0.236 0.000 2.359 256 Q HA 0.749 6.092 4.340 1.671 0.000 0.274 256 Q C -0.999 174.901 176.000 -0.166 0.000 1.074 256 Q CA -0.787 54.782 55.803 -0.389 0.000 0.810 256 Q CB 2.988 31.666 28.738 -0.099 0.000 1.342 256 Q HN 0.821 nan 8.270 nan 0.000 0.427 257 S N -1.065 114.471 115.700 -0.273 0.000 2.661 257 S HA 0.721 6.194 4.470 1.671 0.000 0.268 257 S C 0.220 174.845 174.600 0.042 0.000 1.162 257 S CA -0.175 58.100 58.200 0.126 0.000 0.817 257 S CB 1.104 64.549 63.200 0.409 0.000 1.141 257 S HN 1.243 nan 8.310 nan 0.000 0.477 258 G N -0.334 108.573 108.800 0.178 0.000 2.198 258 G HA2 0.277 5.240 3.960 1.671 0.000 0.260 258 G HA3 0.277 5.240 3.960 1.671 0.000 0.260 258 G C 1.526 176.373 174.900 -0.089 0.000 1.025 258 G CA 1.060 46.162 45.100 0.002 0.000 0.769 258 G HN 2.579 nan 8.290 nan 0.000 0.507 259 G N -2.157 106.616 108.800 -0.045 0.000 2.176 259 G HA2 0.071 5.034 3.960 1.671 0.000 0.232 259 G HA3 0.071 5.034 3.960 1.671 0.000 0.232 259 G C 0.355 175.213 174.900 -0.070 0.000 0.986 259 G CA 1.015 46.181 45.100 0.110 0.000 0.643 259 G HN 2.019 nan 8.290 nan 0.000 0.522 260 S N 0.348 115.765 115.700 -0.472 0.000 2.566 260 S HA 0.795 6.268 4.470 1.671 0.000 0.324 260 S C -0.739 173.476 174.600 -0.643 0.000 1.081 260 S CA -0.587 57.406 58.200 -0.345 0.000 1.105 260 S CB 0.398 63.499 63.200 -0.164 0.000 0.981 260 S HN 0.376 nan 8.310 nan 0.000 0.464 261 Y N 1.809 122.136 120.300 0.046 0.000 2.576 261 Y HA 0.636 6.189 4.550 1.671 0.000 0.346 261 Y C -0.284 175.627 175.900 0.018 0.000 1.018 261 Y CA -1.145 56.975 58.100 0.033 0.000 1.050 261 Y CB 1.722 40.215 38.460 0.055 0.000 1.280 261 Y HN 0.489 nan 8.280 nan 0.000 0.474 262 D N 1.446 121.944 120.400 0.165 0.000 2.470 262 D HA 0.275 5.918 4.640 1.671 0.000 0.233 262 D C -0.618 175.718 176.300 0.061 0.000 1.372 262 D CA -0.263 53.785 54.000 0.079 0.000 0.994 262 D CB 1.238 42.056 40.800 0.028 0.000 1.377 262 D HN 0.610 nan 8.370 nan 0.000 0.586 263 L N 2.209 123.458 121.223 0.044 0.000 2.591 263 L HA 0.182 5.525 4.340 1.671 0.000 0.228 263 L C 0.972 177.832 176.870 -0.016 0.000 1.133 263 L CA 0.271 55.121 54.840 0.017 0.000 0.880 263 L CB -0.124 41.934 42.059 -0.001 0.000 1.033 263 L HN 0.065 nan 8.230 nan 0.000 0.450 264 K N 1.457 121.844 120.400 -0.022 0.000 2.270 264 K HA 0.132 5.455 4.320 1.671 0.000 0.276 264 K C -1.368 175.196 176.600 -0.061 0.000 1.023 264 K CA -1.523 54.738 56.287 -0.043 0.000 0.955 264 K CB 0.859 33.334 32.500 -0.042 0.000 0.975 264 K HN -0.206 nan 8.250 nan 0.000 0.471 265 P HA -0.134 nan 4.420 nan 0.000 0.228 265 P C 0.615 177.795 177.300 -0.201 0.000 1.151 265 P CA 1.033 64.053 63.100 -0.133 0.000 0.770 265 P CB 0.169 31.832 31.700 -0.061 0.000 0.786 266 S N -1.275 114.348 115.700 -0.128 0.000 2.603 266 S HA 0.281 5.754 4.470 1.671 0.000 0.220 266 S C 1.176 175.716 174.600 -0.099 0.000 0.967 266 S CA -0.220 57.910 58.200 -0.117 0.000 0.920 266 S CB -0.775 62.381 63.200 -0.074 0.000 0.773 266 S HN 0.189 nan 8.310 nan 0.000 0.529 267 A N 2.313 125.077 122.820 -0.093 0.000 2.531 267 A HA 0.471 5.794 4.320 1.671 0.000 0.236 267 A C 0.145 177.690 177.584 -0.066 0.000 1.062 267 A CA 0.007 52.007 52.037 -0.062 0.000 0.760 267 A CB -0.131 18.843 19.000 -0.043 0.000 0.995 267 A HN 0.416 nan 8.150 nan 0.000 0.501 268 I N 2.030 122.575 120.570 -0.042 0.000 2.406 268 I HA 0.216 5.389 4.170 1.671 0.000 0.290 268 I C 0.539 176.644 176.117 -0.019 0.000 0.999 268 I CA -0.125 61.156 61.300 -0.032 0.000 1.124 268 I CB 1.145 39.129 38.000 -0.026 0.000 1.289 268 I HN 0.617 nan 8.210 nan 0.000 0.441 269 T N 5.888 120.433 114.554 -0.015 0.000 2.871 269 T HA 0.074 5.427 4.350 1.671 0.000 0.296 269 T C 0.306 175.029 174.700 0.037 0.000 0.998 269 T CA -0.129 61.974 62.100 0.005 0.000 1.162 269 T CB 0.117 68.990 68.868 0.009 0.000 0.947 269 T HN 0.631 nan 8.240 nan 0.000 0.536 270 D N 1.686 122.132 120.400 0.076 0.000 2.478 270 D HA 0.177 5.820 4.640 1.671 0.000 0.274 270 D C 0.236 176.603 176.300 0.110 0.000 1.234 270 D CA -0.789 53.265 54.000 0.090 0.000 1.069 270 D CB 0.538 41.391 40.800 0.089 0.000 1.113 270 D HN 0.251 nan 8.370 nan 0.000 0.571 271 D N -1.536 118.901 120.400 0.062 0.000 2.402 271 D HA 0.110 5.753 4.640 1.671 0.000 0.216 271 D C 0.140 176.421 176.300 -0.032 0.000 1.128 271 D CA -0.221 53.787 54.000 0.014 0.000 0.833 271 D CB 0.306 41.107 40.800 0.000 0.000 0.971 271 D HN 0.228 nan 8.370 nan 0.000 0.503 272 R N 0.992 121.482 120.500 -0.017 0.000 2.679 272 R HA 0.189 5.532 4.340 1.671 0.000 0.269 272 R C 0.338 176.426 176.300 -0.352 0.000 1.076 272 R CA -0.471 55.577 56.100 -0.088 0.000 1.160 272 R CB 0.557 30.884 30.300 0.045 0.000 1.054 272 R HN -0.116 nan 8.270 nan 0.000 0.507 273 N N 1.747 120.267 118.700 -0.300 0.000 2.483 273 N HA -0.016 5.727 4.740 1.671 0.000 0.264 273 N C -0.375 174.747 175.510 -0.647 0.000 1.197 273 N CA -0.169 52.610 53.050 -0.451 0.000 0.927 273 N CB 0.428 38.676 38.487 -0.399 0.000 1.065 273 N HN 0.296 nan 8.380 nan 0.000 0.461 274 L N 3.607 124.491 121.223 -0.566 0.000 2.540 274 L HA -0.021 5.322 4.340 1.671 0.000 0.276 274 L C -0.437 176.237 176.870 -0.326 0.000 1.212 274 L CA 0.653 55.345 54.840 -0.245 0.000 0.893 274 L CB -0.184 41.861 42.059 -0.022 0.000 1.138 274 L HN 0.527 nan 8.230 nan 0.000 0.491 275 H N 2.755 121.859 119.070 0.057 0.000 2.529 275 H HA 0.471 6.029 4.556 1.671 0.000 0.348 275 H C 0.400 175.722 175.328 -0.009 0.000 1.079 275 H CA -0.114 55.942 56.048 0.014 0.000 1.198 275 H CB 1.659 31.454 29.762 0.055 0.000 1.521 275 H HN 0.769 nan 8.280 nan 0.000 0.514 276 G N 2.184 110.978 108.800 -0.010 0.000 3.008 276 G HA2 0.088 5.051 3.960 1.671 0.000 0.272 276 G HA3 0.088 5.051 3.960 1.671 0.000 0.272 276 G C -0.339 174.630 174.900 0.115 0.000 0.764 276 G CA -0.103 44.889 45.100 -0.180 0.000 2.029 276 G HN 0.774 nan 8.290 nan 0.000 0.587 277 D N -0.109 120.443 120.400 0.253 0.000 3.054 277 D HA 0.119 5.762 4.640 1.671 0.000 0.209 277 D C 0.162 176.655 176.300 0.322 0.000 1.527 277 D CA -0.005 54.154 54.000 0.265 0.000 1.427 277 D CB 0.544 41.457 40.800 0.190 0.000 1.059 277 D HN 0.074 nan 8.370 nan 0.000 0.243 278 V N 1.419 121.536 119.914 0.339 0.000 2.443 278 V HA 0.566 5.689 4.120 1.671 0.000 0.293 278 V C -0.749 175.627 176.094 0.470 0.000 1.021 278 V CA -0.855 61.636 62.300 0.318 0.000 0.848 278 V CB 1.921 33.845 31.823 0.169 0.000 0.998 278 V HN 0.247 nan 8.190 nan 0.000 0.424 279 V N 6.481 126.679 119.914 0.473 0.000 2.448 279 V HA 0.528 5.651 4.120 1.671 0.000 0.295 279 V C -0.207 176.157 176.094 0.449 0.000 1.025 279 V CA -0.518 62.089 62.300 0.510 0.000 0.859 279 V CB 1.709 33.891 31.823 0.597 0.000 0.988 279 V HN 0.647 nan 8.190 nan 0.000 0.431 280 L N 4.222 125.670 121.223 0.375 0.000 2.317 280 L HA 0.707 6.050 4.340 1.671 0.000 0.281 280 L C -0.384 176.598 176.870 0.185 0.000 1.024 280 L CA -0.311 54.685 54.840 0.259 0.000 0.810 280 L CB 1.758 43.949 42.059 0.220 0.000 1.240 280 L HN 0.703 nan 8.230 nan 0.000 0.427 281 C N 1.659 121.033 119.300 0.124 0.000 2.535 281 C HA 0.721 6.184 4.460 1.671 0.000 0.319 281 C C -0.312 174.660 174.990 -0.031 0.000 1.171 281 C CA -0.200 58.758 59.018 -0.099 0.000 1.394 281 C CB 1.432 28.838 27.740 -0.556 0.000 1.990 281 C HN 0.866 nan 8.230 nan 0.000 0.466 282 S N 4.784 120.478 115.700 -0.010 0.000 2.502 282 S HA 0.868 6.341 4.470 1.671 0.000 0.304 282 S C -0.960 173.712 174.600 0.119 0.000 1.097 282 S CA -0.574 57.696 58.200 0.117 0.000 1.045 282 S CB 1.461 64.774 63.200 0.188 0.000 1.019 282 S HN 0.998 nan 8.310 nan 0.000 0.481 283 L N -0.244 121.054 121.223 0.124 0.000 2.518 283 L HA 1.086 6.429 4.340 1.671 0.000 0.257 283 L C -0.534 176.386 176.870 0.082 0.000 0.980 283 L CA -0.532 54.289 54.840 -0.032 0.000 0.837 283 L CB 1.524 43.597 42.059 0.024 0.000 1.410 283 L HN 0.706 nan 8.230 nan 0.000 0.410 284 G N 0.822 109.563 108.800 -0.099 0.000 2.766 284 G HA2 0.654 5.617 3.960 1.671 0.000 0.297 284 G HA3 0.654 5.617 3.960 1.671 0.000 0.297 284 G C -1.810 173.066 174.900 -0.041 0.000 1.431 284 G CA -0.498 44.673 45.100 0.119 0.000 1.042 284 G HN 0.468 nan 8.290 nan 0.000 0.542 285 F N 0.384 120.386 119.950 0.086 0.000 2.403 285 F HA 0.697 6.227 4.527 1.671 0.000 0.326 285 F C 0.881 176.753 175.800 0.120 0.000 1.081 285 F CA -0.645 57.347 58.000 -0.013 0.000 1.041 285 F CB 2.038 40.929 39.000 -0.182 0.000 1.234 285 F HN 0.269 nan 8.300 nan 0.000 0.503 286 R N 1.648 122.337 120.500 0.315 0.000 2.387 286 R HA 0.360 5.702 4.340 1.671 0.000 0.314 286 R C -2.064 174.426 176.300 0.317 0.000 0.958 286 R CA -0.692 55.593 56.100 0.308 0.000 0.846 286 R CB 0.973 31.449 30.300 0.293 0.000 1.147 286 R HN 0.667 nan 8.270 nan 0.000 0.447 287 Y N 3.870 124.259 120.300 0.148 0.000 2.331 287 Y HA 0.217 5.770 4.550 1.673 0.000 0.334 287 Y C -0.460 175.527 175.900 0.144 0.000 0.960 287 Y CA -1.148 57.003 58.100 0.085 0.000 1.130 287 Y CB 1.139 39.607 38.460 0.015 0.000 1.164 287 Y HN 0.761 nan 8.280 nan 0.000 0.458 288 K N 4.094 124.345 120.400 -0.247 0.000 3.035 288 K HA -0.276 5.047 4.320 1.671 0.000 0.262 288 K C 0.444 177.098 176.600 0.089 0.000 1.024 288 K CA 1.113 57.288 56.287 -0.186 0.000 0.748 288 K CB -1.540 30.735 32.500 -0.374 0.000 1.247 288 K HN 0.845 nan 8.250 nan 0.000 0.482 289 S N -3.236 112.525 115.700 0.101 0.000 2.765 289 S HA -0.219 5.254 4.470 1.671 0.000 0.266 289 S C -0.295 174.298 174.600 -0.011 0.000 1.302 289 S CA 1.363 59.598 58.200 0.057 0.000 1.274 289 S CB -0.957 62.218 63.200 -0.042 0.000 1.559 289 S HN 0.439 nan 8.310 nan 0.000 0.658 290 Y N 0.984 121.343 120.300 0.098 0.000 2.328 290 Y HA 0.467 6.018 4.550 1.669 0.000 0.337 290 Y C 0.996 176.994 175.900 0.163 0.000 1.008 290 Y CA -0.979 57.191 58.100 0.117 0.000 1.129 290 Y CB 0.693 39.202 38.460 0.081 0.000 1.185 290 Y HN 0.262 nan 8.280 nan 0.000 0.476 291 C N 2.684 122.128 119.300 0.239 0.000 2.534 291 C HA 0.696 6.159 4.460 1.671 0.000 0.385 291 C C 0.421 175.531 174.990 0.200 0.000 1.264 291 C CA -0.542 58.619 59.018 0.237 0.000 2.342 291 C CB -0.006 27.838 27.740 0.173 0.000 2.564 291 C HN 0.937 nan 8.230 nan 0.000 0.603 292 S N 1.666 117.512 115.700 0.243 0.000 2.651 292 S HA 0.638 6.111 4.470 1.671 0.000 0.279 292 S C -1.373 173.398 174.600 0.284 0.000 1.148 292 S CA -0.716 57.613 58.200 0.215 0.000 0.837 292 S CB 1.516 64.852 63.200 0.226 0.000 1.138 292 S HN 0.907 nan 8.310 nan 0.000 0.478 293 N N -0.410 118.434 118.700 0.240 0.000 2.367 293 N HA 0.578 6.321 4.740 1.671 0.000 0.278 293 N C -2.344 173.310 175.510 0.240 0.000 1.117 293 N CA -0.473 52.761 53.050 0.307 0.000 0.867 293 N CB 2.285 40.959 38.487 0.312 0.000 1.649 293 N HN 0.582 nan 8.380 nan 0.000 0.479 294 V N 1.348 121.414 119.914 0.253 0.000 2.971 294 V HA 0.917 6.039 4.120 1.671 0.000 0.309 294 V C -0.866 175.344 176.094 0.194 0.000 1.130 294 V CA -0.153 62.272 62.300 0.210 0.000 0.964 294 V CB 1.839 33.789 31.823 0.211 0.000 1.029 294 V HN 0.788 nan 8.190 nan 0.000 0.427 295 G N 5.246 114.144 108.800 0.162 0.000 2.731 295 G HA2 0.795 5.758 3.960 1.671 0.000 0.298 295 G HA3 0.795 5.758 3.960 1.671 0.000 0.298 295 G C -1.690 173.275 174.900 0.107 0.000 1.424 295 G CA -0.683 44.495 45.100 0.131 0.000 1.029 295 G HN 0.603 nan 8.290 nan 0.000 0.518 296 R N 0.259 120.809 120.500 0.082 0.000 2.799 296 R HA 0.716 6.059 4.340 1.671 0.000 0.270 296 R C -1.042 175.167 176.300 -0.151 0.000 1.010 296 R CA -0.702 55.374 56.100 -0.040 0.000 0.916 296 R CB 1.917 32.154 30.300 -0.105 0.000 1.228 296 R HN 0.534 nan 8.270 nan 0.000 0.469 297 T N 1.857 116.208 114.554 -0.339 0.000 2.797 297 T HA 0.613 5.966 4.350 1.671 0.000 0.279 297 T C -1.030 173.203 174.700 -0.777 0.000 0.991 297 T CA -0.381 61.521 62.100 -0.329 0.000 0.979 297 T CB 0.622 69.403 68.868 -0.146 0.000 0.943 297 T HN 0.256 nan 8.240 nan 0.000 0.444 298 Y N 1.959 122.278 120.300 0.032 0.000 2.376 298 Y HA 0.612 6.165 4.550 1.671 0.000 0.340 298 Y C -0.233 175.570 175.900 -0.163 0.000 0.965 298 Y CA -1.243 56.827 58.100 -0.051 0.000 1.078 298 Y CB 1.245 39.781 38.460 0.127 0.000 1.193 298 Y HN 0.372 nan 8.280 nan 0.000 0.452 299 L N 4.211 125.253 121.223 -0.300 0.000 2.322 299 L HA 0.570 5.913 4.340 1.671 0.000 0.281 299 L C -1.335 175.138 176.870 -0.661 0.000 1.014 299 L CA -0.626 54.011 54.840 -0.339 0.000 0.815 299 L CB 1.255 43.127 42.059 -0.313 0.000 1.247 299 L HN 0.491 nan 8.230 nan 0.000 0.421 300 F N 1.670 121.585 119.950 -0.058 0.000 2.427 300 F HA 0.298 5.828 4.527 1.671 0.000 0.348 300 F C 0.338 176.039 175.800 -0.166 0.000 1.125 300 F CA -0.845 57.095 58.000 -0.101 0.000 0.989 300 F CB 1.177 40.167 39.000 -0.018 0.000 1.165 300 F HN 0.507 nan 8.300 nan 0.000 0.442 301 D N 2.261 122.515 120.400 -0.244 0.000 2.686 301 D HA -0.153 5.490 4.640 1.671 0.000 0.235 301 D C -2.244 174.029 176.300 -0.046 0.000 1.160 301 D CA 0.276 54.195 54.000 -0.135 0.000 0.645 301 D CB -0.796 40.059 40.800 0.091 0.000 1.039 301 D HN 0.228 nan 8.370 nan 0.000 0.423 302 P HA 0.064 nan 4.420 nan 0.000 0.272 302 P C 0.149 177.488 177.300 0.065 0.000 1.223 302 P CA -0.023 63.039 63.100 -0.063 0.000 0.784 302 P CB 0.797 32.428 31.700 -0.115 0.000 0.923 303 D N -0.323 120.089 120.400 0.019 0.000 2.411 303 D HA 0.044 5.686 4.640 1.671 0.000 0.251 303 D C 1.330 177.663 176.300 0.055 0.000 1.201 303 D CA -0.526 53.507 54.000 0.055 0.000 0.996 303 D CB -0.139 40.684 40.800 0.039 0.000 1.101 303 D HN 0.268 nan 8.370 nan 0.000 0.504 304 S N -1.041 114.693 115.700 0.057 0.000 2.399 304 S HA -0.263 5.210 4.470 1.671 0.000 0.231 304 S C 1.643 176.272 174.600 0.048 0.000 1.022 304 S CA 1.285 59.516 58.200 0.053 0.000 0.983 304 S CB -0.628 62.594 63.200 0.036 0.000 0.803 304 S HN 0.670 nan 8.310 nan 0.000 0.480 305 E N 1.105 121.330 120.200 0.041 0.000 2.107 305 E HA -0.156 5.196 4.350 1.671 0.000 0.191 305 E C 2.321 178.970 176.600 0.081 0.000 0.982 305 E CA 0.929 57.360 56.400 0.051 0.000 0.809 305 E CB -0.189 29.547 29.700 0.060 0.000 0.756 305 E HN 0.711 nan 8.360 nan 0.000 0.459 306 Q N 0.035 119.853 119.800 0.030 0.000 2.084 306 Q HA -0.186 5.157 4.340 1.671 0.000 0.202 306 Q C 2.305 178.368 176.000 0.105 0.000 0.978 306 Q CA 1.449 57.252 55.803 -0.000 0.000 0.844 306 Q CB -0.009 28.568 28.738 -0.269 0.000 0.898 306 Q HN 0.373 nan 8.270 nan 0.000 0.426 307 Q N 0.527 120.380 119.800 0.089 0.000 2.119 307 Q HA -0.169 5.173 4.340 1.671 0.000 0.201 307 Q C 2.032 178.131 176.000 0.165 0.000 0.972 307 Q CA 1.074 56.962 55.803 0.142 0.000 0.847 307 Q CB -0.069 28.745 28.738 0.125 0.000 0.903 307 Q HN 0.214 nan 8.270 nan 0.000 0.433 308 K N 0.678 121.145 120.400 0.112 0.000 2.026 308 K HA -0.169 5.153 4.320 1.671 0.000 0.208 308 K C 1.653 178.318 176.600 0.109 0.000 1.048 308 K CA 1.462 57.800 56.287 0.085 0.000 0.929 308 K CB 0.097 32.618 32.500 0.033 0.000 0.713 308 K HN 0.084 nan 8.250 nan 0.000 0.439 309 N N -0.091 118.681 118.700 0.120 0.000 2.142 309 N HA -0.176 5.567 4.740 1.671 0.000 0.186 309 N C 1.596 177.237 175.510 0.218 0.000 1.023 309 N CA 1.112 54.234 53.050 0.120 0.000 0.852 309 N CB -0.481 38.074 38.487 0.113 0.000 0.998 309 N HN 0.295 nan 8.380 nan 0.000 0.424 310 Y N 1.600 121.988 120.300 0.146 0.000 2.145 310 Y HA -0.096 5.456 4.550 1.671 0.000 0.286 310 Y C 2.412 178.376 175.900 0.107 0.000 1.145 310 Y CA 1.410 59.588 58.100 0.130 0.000 1.148 310 Y CB -0.441 38.066 38.460 0.079 0.000 0.981 310 Y HN -0.047 nan 8.280 nan 0.000 0.507 311 S N 0.083 115.798 115.700 0.024 0.000 2.399 311 S HA -0.181 5.291 4.470 1.671 0.000 0.231 311 S C 1.735 176.301 174.600 -0.056 0.000 1.022 311 S CA 1.270 59.435 58.200 -0.059 0.000 0.983 311 S CB -0.745 62.491 63.200 0.061 0.000 0.803 311 S HN 0.585 nan 8.310 nan 0.000 0.480 312 F N 2.000 121.888 119.950 -0.102 0.000 2.146 312 F HA -0.022 5.508 4.527 1.672 0.000 0.298 312 F C 1.822 177.584 175.800 -0.062 0.000 1.096 312 F CA 0.752 58.704 58.000 -0.080 0.000 1.275 312 F CB -0.552 38.397 39.000 -0.084 0.000 1.008 312 F HN 0.143 nan 8.300 nan 0.000 0.480 313 L N -0.077 121.098 121.223 -0.081 0.000 2.012 313 L HA -0.174 5.169 4.340 1.671 0.000 0.210 313 L C 2.280 178.933 176.870 -0.362 0.000 1.073 313 L CA 1.684 56.434 54.840 -0.149 0.000 0.748 313 L CB -1.025 41.021 42.059 -0.022 0.000 0.891 313 L HN 0.055 nan 8.230 nan 0.000 0.431 314 V N -0.098 119.545 119.914 -0.452 0.000 2.343 314 V HA -0.301 4.821 4.120 1.671 0.000 0.247 314 V C 2.767 178.662 176.094 -0.333 0.000 1.051 314 V CA 1.658 63.718 62.300 -0.399 0.000 1.036 314 V CB -1.294 30.296 31.823 -0.389 0.000 0.654 314 V HN 0.617 nan 8.190 nan 0.000 0.451 315 A N -0.556 122.071 122.820 -0.322 0.000 1.933 315 A HA -0.137 5.186 4.320 1.671 0.000 0.218 315 A C 2.220 179.566 177.584 -0.398 0.000 1.175 315 A CA 1.638 53.494 52.037 -0.302 0.000 0.628 315 A CB -0.484 18.376 19.000 -0.232 0.000 0.814 315 A HN 0.499 nan 8.150 nan 0.000 0.444 316 L N -0.969 119.936 121.223 -0.531 0.000 2.093 316 L HA -0.206 5.137 4.340 1.671 0.000 0.208 316 L C 2.893 179.490 176.870 -0.456 0.000 1.085 316 L CA 1.624 56.151 54.840 -0.522 0.000 0.755 316 L CB -0.409 41.296 42.059 -0.590 0.000 0.904 316 L HN 0.589 nan 8.230 nan 0.000 0.435 317 Q N 0.447 119.961 119.800 -0.477 0.000 2.119 317 Q HA -0.225 5.117 4.340 1.671 0.000 0.201 317 Q C 2.107 177.597 176.000 -0.850 0.000 0.972 317 Q CA 1.419 56.843 55.803 -0.630 0.000 0.847 317 Q CB 0.170 28.550 28.738 -0.596 0.000 0.903 317 Q HN 0.435 nan 8.270 nan 0.000 0.433 318 K N 0.027 120.090 120.400 -0.561 0.000 2.057 318 K HA -0.133 5.190 4.320 1.671 0.000 0.207 318 K C 2.143 178.528 176.600 -0.357 0.000 1.049 318 K CA 1.119 57.185 56.287 -0.367 0.000 0.931 318 K CB 0.063 32.443 32.500 -0.199 0.000 0.714 318 K HN -0.002 nan 8.250 nan 0.000 0.440 319 K N 0.921 121.057 120.400 -0.440 0.000 2.097 319 K HA -0.118 5.205 4.320 1.671 0.000 0.205 319 K C 2.104 178.212 176.600 -0.820 0.000 1.050 319 K CA 0.791 56.696 56.287 -0.637 0.000 0.938 319 K CB -0.451 31.709 32.500 -0.568 0.000 0.718 319 K HN 0.092 nan 8.250 nan 0.000 0.442 320 L N 0.585 121.499 121.223 -0.514 0.000 2.017 320 L HA -0.122 5.220 4.340 1.671 0.000 0.208 320 L C 2.027 178.824 176.870 -0.123 0.000 1.073 320 L CA 1.681 56.355 54.840 -0.277 0.000 0.745 320 L CB -0.714 41.192 42.059 -0.255 0.000 0.894 320 L HN -0.061 nan 8.230 nan 0.000 0.432 321 F N 0.671 120.510 119.950 -0.185 0.000 2.095 321 F HA -0.194 5.335 4.527 1.671 0.000 0.298 321 F C 2.705 178.426 175.800 -0.132 0.000 1.104 321 F CA 1.549 59.469 58.000 -0.134 0.000 1.232 321 F CB -1.237 37.688 39.000 -0.125 0.000 0.987 321 F HN 0.370 nan 8.300 nan 0.000 0.475 322 E N -0.564 119.622 120.200 -0.025 0.000 2.118 322 E HA -0.242 5.111 4.350 1.671 0.000 0.195 322 E C 2.067 178.694 176.600 0.044 0.000 0.992 322 E CA 1.425 57.787 56.400 -0.063 0.000 0.804 322 E CB -0.448 29.138 29.700 -0.191 0.000 0.741 322 E HN 0.584 nan 8.360 nan 0.000 0.458 323 Y N -0.581 119.733 120.300 0.024 0.000 2.516 323 Y HA 0.002 5.555 4.550 1.671 0.000 0.291 323 Y C 1.140 177.051 175.900 0.019 0.000 1.131 323 Y CA -0.605 57.502 58.100 0.011 0.000 1.281 323 Y CB 0.331 38.789 38.460 -0.003 0.000 1.013 323 Y HN 0.082 nan 8.280 nan 0.000 0.554 324 C N 3.646 123.048 119.300 0.170 0.000 2.400 324 C HA 0.256 5.718 4.460 1.671 0.000 0.457 324 C C 0.627 175.651 174.990 0.057 0.000 1.020 324 C CA -0.561 58.519 59.018 0.103 0.000 1.258 324 C CB -2.435 25.362 27.740 0.095 0.000 1.532 324 C HN 0.350 nan 8.230 nan 0.000 0.537 325 R N 0.712 121.245 120.500 0.055 0.000 2.855 325 R HA 0.442 5.785 4.340 1.671 0.000 0.266 325 R C -0.832 175.482 176.300 0.022 0.000 1.034 325 R CA -0.745 55.372 56.100 0.029 0.000 0.944 325 R CB 0.582 30.902 30.300 0.033 0.000 1.219 325 R HN 0.336 nan 8.270 nan 0.000 0.474 326 D N -0.034 120.373 120.400 0.013 0.000 2.520 326 D HA 0.028 5.671 4.640 1.671 0.000 0.243 326 D C 0.665 176.973 176.300 0.014 0.000 1.160 326 D CA 2.587 56.593 54.000 0.011 0.000 0.877 326 D CB 0.531 41.336 40.800 0.009 0.000 1.150 326 D HN 0.783 nan 8.370 nan 0.000 0.494 327 G N 2.576 111.383 108.800 0.012 0.000 2.213 327 G HA2 -0.193 4.770 3.960 1.671 0.000 0.226 327 G HA3 -0.193 4.770 3.960 1.671 0.000 0.226 327 G C 0.383 175.289 174.900 0.009 0.000 0.992 327 G CA 0.275 45.381 45.100 0.010 0.000 0.632 327 G HN 0.924 nan 8.290 nan 0.000 0.511 328 A N 0.666 123.494 122.820 0.014 0.000 2.450 328 A HA 0.615 5.938 4.320 1.671 0.000 0.255 328 A C 0.728 178.317 177.584 0.008 0.000 1.096 328 A CA 0.373 52.418 52.037 0.013 0.000 0.778 328 A CB 0.712 19.731 19.000 0.032 0.000 1.031 328 A HN 1.161 nan 8.150 nan 0.000 0.494 329 V N 5.547 125.460 119.914 -0.001 0.000 2.470 329 V HA -0.013 5.110 4.120 1.671 0.000 0.276 329 V C 1.616 177.715 176.094 0.008 0.000 1.040 329 V CA 0.185 62.485 62.300 -0.000 0.000 1.008 329 V CB 0.446 32.266 31.823 -0.006 0.000 0.990 329 V HN 0.894 nan 8.190 nan 0.000 0.477 330 I N 3.889 124.466 120.570 0.012 0.000 2.151 330 I HA -0.206 4.967 4.170 1.671 0.000 0.243 330 I C 2.442 178.585 176.117 0.044 0.000 1.080 330 I CA 2.112 63.427 61.300 0.025 0.000 1.339 330 I CB -0.458 37.548 38.000 0.009 0.000 1.039 330 I HN 0.844 nan 8.210 nan 0.000 0.409 331 G N 0.094 108.910 108.800 0.028 0.000 2.432 331 G HA2 -0.236 4.726 3.960 1.671 0.000 0.219 331 G HA3 -0.236 4.726 3.960 1.671 0.000 0.219 331 G C 1.215 176.157 174.900 0.070 0.000 1.135 331 G CA 0.851 45.978 45.100 0.045 0.000 0.767 331 G HN 0.298 nan 8.290 nan 0.000 0.550 332 D N 0.583 120.999 120.400 0.027 0.000 2.144 332 D HA -0.060 5.583 4.640 1.671 0.000 0.199 332 D C 2.519 178.801 176.300 -0.030 0.000 0.984 332 D CA 0.375 54.369 54.000 -0.010 0.000 0.834 332 D CB -0.121 40.653 40.800 -0.044 0.000 0.955 332 D HN 0.384 nan 8.370 nan 0.000 0.465 333 I N -0.169 120.408 120.570 0.012 0.000 2.179 333 I HA -0.301 4.871 4.170 1.671 0.000 0.242 333 I C 2.286 178.459 176.117 0.093 0.000 1.088 333 I CA 0.974 62.298 61.300 0.040 0.000 1.357 333 I CB -0.325 37.741 38.000 0.111 0.000 1.051 333 I HN -0.005 nan 8.210 nan 0.000 0.409 334 Y N 1.720 122.044 120.300 0.039 0.000 2.128 334 Y HA -0.317 5.236 4.550 1.671 0.000 0.284 334 Y C 2.750 178.700 175.900 0.083 0.000 1.154 334 Y CA 2.339 60.484 58.100 0.075 0.000 1.149 334 Y CB -0.478 38.009 38.460 0.045 0.000 0.976 334 Y HN 0.066 nan 8.280 nan 0.000 0.505 335 T N 0.352 115.008 114.554 0.170 0.000 2.821 335 T HA -0.151 5.202 4.350 1.671 0.000 0.267 335 T C 1.774 176.455 174.700 -0.032 0.000 1.046 335 T CA 1.586 63.742 62.100 0.093 0.000 1.139 335 T CB -0.147 68.775 68.868 0.090 0.000 0.871 335 T HN 0.296 nan 8.240 nan 0.000 0.454 336 K N 0.542 120.888 120.400 -0.089 0.000 2.057 336 K HA -0.014 5.309 4.320 1.671 0.000 0.207 336 K C 2.154 178.721 176.600 -0.054 0.000 1.049 336 K CA 0.968 57.161 56.287 -0.157 0.000 0.931 336 K CB -0.167 32.044 32.500 -0.482 0.000 0.714 336 K HN 0.234 nan 8.250 nan 0.000 0.440 337 I N 1.106 121.649 120.570 -0.045 0.000 2.179 337 I HA -0.233 4.940 4.170 1.671 0.000 0.242 337 I C 2.376 178.338 176.117 -0.258 0.000 1.088 337 I CA 0.966 62.205 61.300 -0.103 0.000 1.357 337 I CB -0.902 37.028 38.000 -0.117 0.000 1.051 337 I HN 0.162 nan 8.210 nan 0.000 0.409 338 L N 1.588 122.642 121.223 -0.282 0.000 2.042 338 L HA -0.110 5.233 4.340 1.671 0.000 0.210 338 L C 2.396 179.197 176.870 -0.114 0.000 1.076 338 L CA 2.214 56.921 54.840 -0.222 0.000 0.749 338 L CB -1.201 40.825 42.059 -0.055 0.000 0.893 338 L HN 0.221 nan 8.230 nan 0.000 0.432 339 G N -0.740 108.018 108.800 -0.071 0.000 2.422 339 G HA2 -0.224 4.739 3.960 1.671 0.000 0.218 339 G HA3 -0.224 4.739 3.960 1.671 0.000 0.218 339 G C 1.613 176.501 174.900 -0.019 0.000 1.146 339 G CA 1.005 46.085 45.100 -0.033 0.000 0.769 339 G HN 0.438 nan 8.290 nan 0.000 0.547 340 L N 0.019 121.230 121.223 -0.021 0.000 2.056 340 L HA 0.014 5.357 4.340 1.671 0.000 0.207 340 L C 2.848 179.765 176.870 0.079 0.000 1.078 340 L CA 0.604 55.458 54.840 0.024 0.000 0.749 340 L CB -0.308 41.753 42.059 0.002 0.000 0.901 340 L HN 0.199 nan 8.230 nan 0.000 0.433 341 I N -0.528 120.057 120.570 0.024 0.000 2.127 341 I HA -0.312 4.861 4.170 1.671 0.000 0.241 341 I C 2.743 178.863 176.117 0.005 0.000 1.075 341 I CA 1.363 62.706 61.300 0.071 0.000 1.334 341 I CB -0.379 37.564 38.000 -0.095 0.000 1.040 341 I HN 0.234 nan 8.210 nan 0.000 0.405 342 R N 0.685 121.175 120.500 -0.016 0.000 2.115 342 R HA -0.087 5.256 4.340 1.671 0.000 0.230 342 R C 2.345 178.635 176.300 -0.018 0.000 1.111 342 R CA 1.387 57.478 56.100 -0.015 0.000 0.976 342 R CB -0.396 29.901 30.300 -0.005 0.000 0.870 342 R HN 0.389 nan 8.270 nan 0.000 0.445 343 A N 1.391 124.208 122.820 -0.005 0.000 1.897 343 A HA -0.111 5.212 4.320 1.671 0.000 0.215 343 A C 1.837 179.409 177.584 -0.020 0.000 1.181 343 A CA 1.164 53.198 52.037 -0.005 0.000 0.620 343 A CB 0.024 19.030 19.000 0.009 0.000 0.821 343 A HN 0.175 nan 8.150 nan 0.000 0.443 344 K N -2.046 118.345 120.400 -0.015 0.000 2.287 344 K HA 0.183 5.506 4.320 1.671 0.000 0.199 344 K C 0.064 176.531 176.600 -0.222 0.000 1.061 344 K CA 0.216 56.465 56.287 -0.063 0.000 0.976 344 K CB 0.532 33.064 32.500 0.053 0.000 0.898 344 K HN 0.028 nan 8.250 nan 0.000 0.492 345 R N 1.000 121.335 120.500 -0.275 0.000 2.638 345 R HA 0.159 5.502 4.340 1.671 0.000 0.261 345 R C -2.477 173.689 176.300 -0.223 0.000 1.515 345 R CA -1.329 54.528 56.100 -0.405 0.000 1.623 345 R CB 0.812 30.570 30.300 -0.902 0.000 1.347 345 R HN 0.046 nan 8.270 nan 0.000 0.705 346 P HA -0.156 nan 4.420 nan 0.000 0.222 346 P C 0.686 177.943 177.300 -0.071 0.000 1.147 346 P CA 1.083 64.138 63.100 -0.076 0.000 0.790 346 P CB 0.250 31.918 31.700 -0.054 0.000 0.780 347 D N 0.129 120.463 120.400 -0.110 0.000 2.263 347 D HA -0.130 5.513 4.640 1.671 0.000 0.208 347 D C 1.720 177.961 176.300 -0.099 0.000 0.971 347 D CA 0.758 54.699 54.000 -0.098 0.000 0.867 347 D CB -0.747 39.982 40.800 -0.119 0.000 0.929 347 D HN 0.269 nan 8.370 nan 0.000 0.492 348 L N 0.091 121.232 121.223 -0.137 0.000 2.567 348 L HA 0.104 5.446 4.340 1.671 0.000 0.225 348 L C 2.487 179.413 176.870 0.094 0.000 1.119 348 L CA -0.024 54.733 54.840 -0.137 0.000 0.871 348 L CB -0.140 41.664 42.059 -0.424 0.000 1.036 348 L HN -0.038 nan 8.230 nan 0.000 0.459 349 E N 1.485 121.735 120.200 0.083 0.000 2.070 349 E HA -0.230 5.122 4.350 1.671 0.000 0.197 349 E C -0.692 176.037 176.600 0.214 0.000 1.004 349 E CA 1.479 57.977 56.400 0.163 0.000 0.805 349 E CB -0.395 29.365 29.700 0.100 0.000 0.744 349 E HN 0.314 nan 8.360 nan 0.000 0.451 350 P HA -0.041 nan 4.420 nan 0.000 0.226 350 P C -0.058 177.336 177.300 0.156 0.000 1.153 350 P CA 1.175 64.350 63.100 0.125 0.000 0.777 350 P CB 0.032 31.774 31.700 0.070 0.000 0.794 351 N N -2.036 116.795 118.700 0.218 0.000 2.353 351 N HA 0.036 5.778 4.740 1.671 0.000 0.185 351 N C 0.083 175.836 175.510 0.406 0.000 1.098 351 N CA -0.115 53.093 53.050 0.264 0.000 0.872 351 N CB -0.250 38.375 38.487 0.230 0.000 0.970 351 N HN 0.062 nan 8.380 nan 0.000 0.467 352 F N 2.511 122.606 119.950 0.242 0.000 2.429 352 F HA 0.219 5.749 4.527 1.671 0.000 0.348 352 F C 0.704 176.521 175.800 0.028 0.000 1.109 352 F CA -1.921 56.141 58.000 0.102 0.000 1.232 352 F CB 0.497 39.573 39.000 0.128 0.000 1.157 352 F HN -0.211 nan 8.300 nan 0.000 0.564 353 V N 4.631 124.154 119.914 -0.652 0.000 2.901 353 V HA 0.167 5.290 4.120 1.671 0.000 0.307 353 V C 0.938 176.661 176.094 -0.618 0.000 1.084 353 V CA -0.541 61.403 62.300 -0.593 0.000 1.184 353 V CB 0.556 32.081 31.823 -0.496 0.000 0.941 353 V HN 0.842 nan 8.190 nan 0.000 0.493 354 R N 1.961 122.292 120.500 -0.282 0.000 2.246 354 R HA 0.236 5.579 4.340 1.671 0.000 0.199 354 R C 0.327 176.444 176.300 -0.306 0.000 0.984 354 R CA 0.828 56.807 56.100 -0.201 0.000 1.015 354 R CB -0.862 29.347 30.300 -0.152 0.000 0.930 354 R HN 1.115 nan 8.270 nan 0.000 0.475 355 N N -2.172 116.404 118.700 -0.206 0.000 2.610 355 N HA 0.209 5.952 4.740 1.671 0.000 0.264 355 N C -0.714 174.764 175.510 -0.054 0.000 1.348 355 N CA -0.712 52.251 53.050 -0.144 0.000 0.819 355 N CB 0.840 39.230 38.487 -0.163 0.000 1.521 355 N HN -0.140 nan 8.380 nan 0.000 0.497 356 L N 0.535 121.775 121.223 0.029 0.000 3.017 356 L HA 0.588 5.931 4.340 1.671 0.000 0.255 356 L C 0.890 177.756 176.870 -0.007 0.000 1.247 356 L CA 0.037 54.886 54.840 0.016 0.000 1.038 356 L CB -0.625 41.487 42.059 0.089 0.000 1.380 356 L HN 1.058 nan 8.230 nan 0.000 0.548 357 G N 0.566 109.346 108.800 -0.033 0.000 2.512 357 G HA2 0.165 5.128 3.960 1.671 0.000 0.210 357 G HA3 0.165 5.128 3.960 1.671 0.000 0.210 357 G C -0.824 174.044 174.900 -0.053 0.000 1.295 357 G CA -0.228 44.846 45.100 -0.043 0.000 0.934 357 G HN 0.571 nan 8.290 nan 0.000 0.554 358 A N -1.978 120.798 122.820 -0.074 0.000 2.536 358 A HA 1.008 6.331 4.320 1.671 0.000 0.293 358 A C 0.477 177.997 177.584 -0.107 0.000 1.119 358 A CA 0.577 52.562 52.037 -0.087 0.000 0.654 358 A CB 0.510 19.451 19.000 -0.099 0.000 1.291 358 A HN 2.553 nan 8.150 nan 0.000 0.439 359 G N -0.900 107.836 108.800 -0.106 0.000 2.594 359 G HA2 0.511 5.473 3.960 1.671 0.000 0.243 359 G HA3 0.511 5.473 3.960 1.671 0.000 0.243 359 G C -0.421 174.383 174.900 -0.161 0.000 1.229 359 G CA 0.223 45.258 45.100 -0.108 0.000 0.843 359 G HN 1.251 nan 8.290 nan 0.000 0.578 360 I N 0.214 120.700 120.570 -0.141 0.000 2.752 360 I HA 0.700 5.873 4.170 1.671 0.000 0.295 360 I C 0.350 176.424 176.117 -0.073 0.000 1.219 360 I CA -0.150 61.034 61.300 -0.193 0.000 1.030 360 I CB 1.981 39.820 38.000 -0.268 0.000 1.259 360 I HN 0.868 nan 8.210 nan 0.000 0.423 361 G N 5.089 113.845 108.800 -0.074 0.000 2.818 361 G HA2 0.184 5.147 3.960 1.671 0.000 0.109 361 G HA3 0.184 5.147 3.960 1.671 0.000 0.109 361 G C 0.395 175.242 174.900 -0.089 0.000 1.206 361 G CA -0.088 45.031 45.100 0.032 0.000 1.243 361 G HN 0.510 nan 8.290 nan 0.000 0.609 362 I N 1.602 122.004 120.570 -0.279 0.000 2.226 362 I HA 0.002 5.174 4.170 1.671 0.000 0.245 362 I C 0.970 177.069 176.117 -0.031 0.000 1.100 362 I CA 1.092 62.198 61.300 -0.323 0.000 1.374 362 I CB -0.200 37.587 38.000 -0.356 0.000 1.057 362 I HN 0.309 nan 8.210 nan 0.000 0.413 363 E N 0.644 120.807 120.200 -0.062 0.000 2.338 363 E HA -0.015 5.338 4.350 1.671 0.000 0.272 363 E C 0.422 176.896 176.600 -0.210 0.000 1.029 363 E CA -0.261 56.118 56.400 -0.033 0.000 0.872 363 E CB 0.724 30.375 29.700 -0.081 0.000 1.015 363 E HN 0.107 nan 8.360 nan 0.000 0.417 364 F N 2.875 122.405 119.950 -0.700 0.000 2.216 364 F HA -0.110 5.419 4.527 1.671 0.000 0.300 364 F C 1.005 176.610 175.800 -0.324 0.000 1.085 364 F CA 1.292 58.890 58.000 -0.671 0.000 1.326 364 F CB 0.363 38.724 39.000 -1.066 0.000 1.027 364 F HN 0.237 nan 8.300 nan 0.000 0.497 365 R N 1.038 121.408 120.500 -0.216 0.000 2.483 365 R HA 0.222 5.565 4.340 1.671 0.000 0.303 365 R C -1.222 174.994 176.300 -0.140 0.000 0.987 365 R CA -0.447 55.547 56.100 -0.175 0.000 0.881 365 R CB 0.993 31.262 30.300 -0.051 0.000 1.177 365 R HN 0.137 nan 8.270 nan 0.000 0.451 366 E N 2.629 122.737 120.200 -0.154 0.000 1.936 366 E HA 0.047 5.400 4.350 1.671 0.000 0.267 366 E C 0.811 177.343 176.600 -0.114 0.000 1.076 366 E CA -0.226 56.093 56.400 -0.135 0.000 0.870 366 E CB 1.280 30.899 29.700 -0.135 0.000 1.093 366 E HN 0.739 nan 8.360 nan 0.000 0.411 367 S N 1.243 116.881 115.700 -0.104 0.000 2.442 367 S HA -0.206 5.267 4.470 1.671 0.000 0.236 367 S C 1.963 176.512 174.600 -0.085 0.000 1.007 367 S CA 1.153 59.300 58.200 -0.087 0.000 0.965 367 S CB -0.181 62.973 63.200 -0.077 0.000 0.773 367 S HN 0.437 nan 8.310 nan 0.000 0.504 368 S N 1.529 117.173 115.700 -0.094 0.000 2.474 368 S HA 0.148 5.620 4.470 1.671 0.000 0.235 368 S C 1.273 175.828 174.600 -0.074 0.000 0.997 368 S CA 0.489 58.638 58.200 -0.086 0.000 0.949 368 S CB -0.653 62.489 63.200 -0.098 0.000 0.766 368 S HN 0.589 nan 8.310 nan 0.000 0.517 369 L N 1.136 122.314 121.223 -0.075 0.000 2.965 369 L HA 0.459 5.802 4.340 1.671 0.000 0.254 369 L C -0.024 176.811 176.870 -0.058 0.000 1.220 369 L CA -0.550 54.253 54.840 -0.062 0.000 1.023 369 L CB 0.282 42.303 42.059 -0.063 0.000 1.355 369 L HN 0.237 nan 8.230 nan 0.000 0.545 370 L N 1.414 122.597 121.223 -0.066 0.000 2.584 370 L HA 0.017 5.360 4.340 1.671 0.000 0.272 370 L C 0.304 177.139 176.870 -0.058 0.000 1.195 370 L CA 0.660 55.459 54.840 -0.069 0.000 0.920 370 L CB 0.843 42.853 42.059 -0.081 0.000 1.173 370 L HN -0.127 nan 8.230 nan 0.000 0.489 371 V N 6.424 126.314 119.914 -0.040 0.000 2.223 371 V HA 0.275 5.398 4.120 1.671 0.000 0.249 371 V C 0.040 176.118 176.094 -0.026 0.000 1.233 371 V CA -0.436 61.867 62.300 0.004 0.000 1.131 371 V CB -0.889 30.966 31.823 0.055 0.000 1.298 371 V HN 0.975 nan 8.190 nan 0.000 0.498 372 N N 3.008 121.632 118.700 -0.126 0.000 2.701 372 N HA 0.623 6.366 4.740 1.671 0.000 0.290 372 N C 0.799 176.153 175.510 -0.260 0.000 1.338 372 N CA -0.331 52.490 53.050 -0.382 0.000 0.799 372 N CB 1.538 39.791 38.487 -0.390 0.000 1.491 372 N HN 0.115 nan 8.380 nan 0.000 0.540 373 A N -0.203 122.376 122.820 -0.401 0.000 2.015 373 A HA -0.079 5.244 4.320 1.671 0.000 0.219 373 A C 1.559 179.108 177.584 -0.059 0.000 1.163 373 A CA 1.243 53.219 52.037 -0.100 0.000 0.646 373 A CB -0.630 18.339 19.000 -0.052 0.000 0.806 373 A HN 0.715 nan 8.150 nan 0.000 0.448 374 K N -0.029 120.312 120.400 -0.098 0.000 2.365 374 K HA 0.007 5.330 4.320 1.671 0.000 0.197 374 K C 0.485 177.057 176.600 -0.048 0.000 1.042 374 K CA 0.112 56.361 56.287 -0.063 0.000 0.987 374 K CB -0.003 32.453 32.500 -0.073 0.000 0.779 374 K HN 0.327 nan 8.250 nan 0.000 0.484 375 N N 1.953 120.622 118.700 -0.052 0.000 2.416 375 N HA 0.007 5.749 4.740 1.671 0.000 0.265 375 N C -2.051 173.445 175.510 -0.023 0.000 1.195 375 N CA -1.587 51.439 53.050 -0.040 0.000 0.943 375 N CB 1.080 39.542 38.487 -0.042 0.000 1.115 375 N HN -0.058 nan 8.380 nan 0.000 0.481 376 P HA 0.030 nan 4.420 nan 0.000 0.236 376 P C -0.057 177.235 177.300 -0.013 0.000 1.177 376 P CA 0.487 63.578 63.100 -0.014 0.000 0.773 376 P CB 0.410 32.101 31.700 -0.014 0.000 0.878 377 R N -0.047 120.443 120.500 -0.017 0.000 2.641 377 R HA 0.348 5.691 4.340 1.671 0.000 0.269 377 R C -0.187 176.108 176.300 -0.009 0.000 1.074 377 R CA -0.441 55.649 56.100 -0.016 0.000 1.133 377 R CB 0.530 30.815 30.300 -0.025 0.000 1.029 377 R HN -0.125 nan 8.270 nan 0.000 0.488 378 V N 4.236 124.146 119.914 -0.007 0.000 2.435 378 V HA 0.227 5.350 4.120 1.671 0.000 0.290 378 V C 0.468 176.562 176.094 -0.001 0.000 1.030 378 V CA -0.718 61.581 62.300 -0.001 0.000 0.881 378 V CB 1.505 33.329 31.823 0.002 0.000 0.983 378 V HN 0.535 nan 8.190 nan 0.000 0.445 379 L N 4.718 125.943 121.223 0.003 0.000 2.456 379 L HA 0.304 5.647 4.340 1.671 0.000 0.272 379 L C 0.189 177.062 176.870 0.004 0.000 1.189 379 L CA 0.267 55.109 54.840 0.003 0.000 0.846 379 L CB 0.311 42.376 42.059 0.009 0.000 1.111 379 L HN 0.673 nan 8.230 nan 0.000 0.475 380 Q N 1.497 121.298 119.800 0.002 0.000 2.372 380 Q HA 0.537 5.880 4.340 1.671 0.000 0.273 380 Q C -0.609 175.395 176.000 0.005 0.000 1.078 380 Q CA -0.956 54.851 55.803 0.006 0.000 0.806 380 Q CB 2.346 31.090 28.738 0.011 0.000 1.332 380 Q HN 0.750 nan 8.270 nan 0.000 0.435 381 A N 0.757 123.581 122.820 0.007 0.000 2.584 381 A HA 0.366 5.688 4.320 1.671 0.000 0.239 381 A C 1.192 178.785 177.584 0.015 0.000 1.043 381 A CA 1.363 53.404 52.037 0.006 0.000 0.756 381 A CB -0.729 18.276 19.000 0.009 0.000 0.963 381 A HN 1.087 nan 8.150 nan 0.000 0.511 382 G N 1.393 110.201 108.800 0.014 0.000 2.232 382 G HA2 -0.209 4.754 3.960 1.671 0.000 0.226 382 G HA3 -0.209 4.754 3.960 1.671 0.000 0.226 382 G C 0.375 175.295 174.900 0.033 0.000 0.996 382 G CA 0.211 45.330 45.100 0.032 0.000 0.626 382 G HN 0.754 nan 8.290 nan 0.000 0.509 383 M N 2.038 121.646 119.600 0.012 0.000 2.245 383 M HA 0.442 5.925 4.480 1.671 0.000 0.330 383 M C 0.825 177.121 176.300 -0.006 0.000 1.098 383 M CA 1.236 56.538 55.300 0.003 0.000 1.172 383 M CB 0.674 33.268 32.600 -0.011 0.000 1.467 383 M HN 0.437 nan 8.290 nan 0.000 0.454 384 T N 1.526 116.081 114.554 0.001 0.000 2.848 384 T HA 0.732 6.084 4.350 1.671 0.000 0.285 384 T C -0.675 174.005 174.700 -0.034 0.000 0.995 384 T CA -1.001 61.094 62.100 -0.008 0.000 0.970 384 T CB 0.990 69.903 68.868 0.074 0.000 0.976 384 T HN 0.529 nan 8.240 nan 0.000 0.441 385 L N 3.130 124.320 121.223 -0.055 0.000 2.346 385 L HA 0.532 5.875 4.340 1.671 0.000 0.276 385 L C 0.409 177.247 176.870 -0.054 0.000 1.006 385 L CA -0.985 53.822 54.840 -0.055 0.000 0.817 385 L CB 1.933 43.972 42.059 -0.033 0.000 1.272 385 L HN 0.810 nan 8.230 nan 0.000 0.421 386 N N 4.443 123.091 118.700 -0.087 0.000 2.602 386 N HA 0.311 6.054 4.740 1.671 0.000 0.238 386 N C -1.126 174.362 175.510 -0.036 0.000 1.084 386 N CA -0.507 52.492 53.050 -0.086 0.000 0.952 386 N CB 0.526 38.871 38.487 -0.235 0.000 1.244 386 N HN 0.534 nan 8.380 nan 0.000 0.512 387 L N 1.950 123.186 121.223 0.023 0.000 2.305 387 L HA 0.260 5.603 4.340 1.671 0.000 0.281 387 L C 0.358 177.249 176.870 0.036 0.000 1.085 387 L CA -0.410 54.456 54.840 0.043 0.000 0.813 387 L CB 1.483 43.607 42.059 0.109 0.000 1.157 387 L HN 0.396 nan 8.230 nan 0.000 0.436 388 S N 5.035 120.736 115.700 0.001 0.000 2.561 388 S HA 0.689 6.162 4.470 1.671 0.000 0.303 388 S C -0.965 173.600 174.600 -0.059 0.000 1.110 388 S CA -0.560 57.630 58.200 -0.016 0.000 1.034 388 S CB 1.189 64.378 63.200 -0.018 0.000 1.010 388 S HN 0.539 nan 8.310 nan 0.000 0.482 389 I N 3.931 124.454 120.570 -0.079 0.000 2.686 389 I HA 0.834 6.007 4.170 1.671 0.000 0.295 389 I C -0.236 175.792 176.117 -0.149 0.000 1.114 389 I CA -0.174 61.051 61.300 -0.125 0.000 1.038 389 I CB 1.884 39.808 38.000 -0.127 0.000 1.238 389 I HN 0.855 nan 8.210 nan 0.000 0.420 390 G N 5.174 113.828 108.800 -0.245 0.000 2.506 390 G HA2 0.545 5.507 3.960 1.671 0.000 0.292 390 G HA3 0.545 5.507 3.960 1.671 0.000 0.292 390 G C -2.186 172.463 174.900 -0.419 0.000 1.425 390 G CA -0.545 44.415 45.100 -0.232 0.000 0.788 390 G HN 0.394 nan 8.290 nan 0.000 0.490 391 F N -0.176 119.825 119.950 0.084 0.000 2.540 391 F HA 0.719 6.249 4.527 1.672 0.000 0.317 391 F C 0.744 176.525 175.800 -0.032 0.000 1.104 391 F CA -0.390 57.651 58.000 0.068 0.000 0.913 391 F CB 2.869 41.908 39.000 0.065 0.000 1.170 391 F HN 0.742 nan 8.300 nan 0.000 0.450 392 G N 0.333 109.220 108.800 0.144 0.000 2.600 392 G HA2 0.422 5.384 3.960 1.671 0.000 0.303 392 G HA3 0.422 5.384 3.960 1.671 0.000 0.303 392 G C -0.659 174.238 174.900 -0.006 0.000 1.253 392 G CA -1.168 43.950 45.100 0.030 0.000 0.974 392 G HN 0.804 nan 8.290 nan 0.000 0.483 393 N N -1.657 117.024 118.700 -0.031 0.000 2.735 393 N HA -0.163 5.579 4.740 1.671 0.000 0.248 393 N C -0.050 175.401 175.510 -0.097 0.000 1.083 393 N CA 0.241 53.277 53.050 -0.024 0.000 0.703 393 N CB -1.262 37.236 38.487 0.019 0.000 1.005 393 N HN 0.414 nan 8.380 nan 0.000 0.550 394 L N 0.829 121.885 121.223 -0.278 0.000 2.410 394 L HA 0.225 5.567 4.340 1.671 0.000 0.273 394 L C 0.721 177.450 176.870 -0.236 0.000 1.152 394 L CA -0.153 54.437 54.840 -0.417 0.000 0.855 394 L CB 0.379 41.841 42.059 -0.995 0.000 1.129 394 L HN 0.136 nan 8.230 nan 0.000 0.463 395 I N 3.304 123.852 120.570 -0.037 0.000 2.331 395 I HA 0.172 5.345 4.170 1.671 0.000 0.292 395 I C 0.093 176.328 176.117 0.197 0.000 0.998 395 I CA -0.484 60.868 61.300 0.087 0.000 1.267 395 I CB 1.018 39.051 38.000 0.056 0.000 1.386 395 I HN 0.545 nan 8.210 nan 0.000 0.476 396 N N 8.960 127.801 118.700 0.235 0.000 2.475 396 N HA 0.148 5.890 4.740 1.671 0.000 0.267 396 N C -1.518 174.073 175.510 0.134 0.000 1.169 396 N CA -1.064 52.102 53.050 0.194 0.000 0.947 396 N CB 1.048 39.628 38.487 0.154 0.000 1.061 396 N HN 0.360 nan 8.380 nan 0.000 0.466 397 P HA -0.060 nan 4.420 nan 0.000 0.221 397 P C 0.141 177.544 177.300 0.172 0.000 1.150 397 P CA 1.367 64.538 63.100 0.118 0.000 0.800 397 P CB 0.288 32.045 31.700 0.096 0.000 0.787 398 H N -0.940 118.155 119.070 0.041 0.000 2.712 398 H HA 0.350 5.909 4.556 1.671 0.000 0.226 398 H C -2.529 172.820 175.328 0.035 0.000 1.422 398 H CA -2.421 53.647 56.048 0.034 0.000 1.270 398 H CB -0.508 29.271 29.762 0.029 0.000 1.891 398 H HN -0.097 nan 8.280 nan 0.000 0.518 399 P HA 0.234 nan 4.420 nan 0.000 0.267 399 P C -0.036 177.144 177.300 -0.199 0.000 1.205 399 P CA -0.018 63.026 63.100 -0.094 0.000 0.765 399 P CB 0.534 32.224 31.700 -0.017 0.000 0.828 400 K N 1.276 121.566 120.400 -0.183 0.000 2.168 400 K HA 0.353 5.676 4.320 1.671 0.000 0.258 400 K C 1.649 178.197 176.600 -0.086 0.000 1.010 400 K CA 0.311 56.501 56.287 -0.162 0.000 0.929 400 K CB -1.335 31.101 32.500 -0.108 0.000 0.998 400 K HN 0.531 nan 8.250 nan 0.000 0.479 401 N N 0.172 118.833 118.700 -0.065 0.000 2.064 401 N HA -0.145 5.598 4.740 1.671 0.000 0.200 401 N C 1.733 177.225 175.510 -0.029 0.000 1.028 401 N CA 2.757 55.786 53.050 -0.035 0.000 0.880 401 N CB -0.900 37.574 38.487 -0.022 0.000 1.062 401 N HN 1.503 nan 8.380 nan 0.000 0.454 402 S N -0.286 115.399 115.700 -0.025 0.000 3.965 402 S HA 0.581 6.054 4.470 1.671 0.000 0.195 402 S C 0.288 174.871 174.600 -0.028 0.000 1.449 402 S CA 0.724 58.912 58.200 -0.019 0.000 0.965 402 S CB -0.779 62.420 63.200 -0.000 0.000 1.459 402 S HN 1.313 nan 8.310 nan 0.000 0.476 403 Q N 0.164 119.939 119.800 -0.042 0.000 2.403 403 Q HA 0.690 6.033 4.340 1.671 0.000 0.267 403 Q C -0.329 175.654 176.000 -0.029 0.000 0.991 403 Q CA -0.796 54.984 55.803 -0.038 0.000 0.906 403 Q CB 0.068 28.785 28.738 -0.035 0.000 1.422 403 Q HN 0.577 nan 8.270 nan 0.000 0.400 404 S N 2.187 117.877 115.700 -0.016 0.000 2.549 404 S HA 0.126 5.599 4.470 1.671 0.000 0.286 404 S C 0.658 175.303 174.600 0.075 0.000 1.314 404 S CA -0.397 57.821 58.200 0.030 0.000 1.062 404 S CB 0.639 63.892 63.200 0.088 0.000 0.865 404 S HN 0.645 nan 8.310 nan 0.000 0.498 405 K N 1.633 122.082 120.400 0.082 0.000 2.305 405 K HA 0.171 5.494 4.320 1.671 0.000 0.199 405 K C 0.323 177.013 176.600 0.151 0.000 1.047 405 K CA 0.847 57.190 56.287 0.094 0.000 0.976 405 K CB 0.158 32.698 32.500 0.067 0.000 0.765 405 K HN 0.658 nan 8.250 nan 0.000 0.474 406 E N -0.577 119.745 120.200 0.203 0.000 2.408 406 E HA 0.360 5.713 4.350 1.671 0.000 0.275 406 E C -1.349 175.486 176.600 0.392 0.000 0.935 406 E CA -0.931 55.613 56.400 0.240 0.000 0.775 406 E CB 2.117 31.910 29.700 0.156 0.000 1.277 406 E HN -0.051 nan 8.360 nan 0.000 0.455 407 Y N -1.124 119.224 120.300 0.080 0.000 2.677 407 Y HA 0.889 6.441 4.550 1.671 0.000 0.334 407 Y C -1.443 174.279 175.900 -0.297 0.000 1.154 407 Y CA -1.202 56.818 58.100 -0.134 0.000 1.070 407 Y CB 0.928 39.325 38.460 -0.105 0.000 1.294 407 Y HN 0.548 nan 8.280 nan 0.000 0.475 408 A N 1.164 123.592 122.820 -0.653 0.000 2.515 408 A HA 0.874 6.197 4.320 1.671 0.000 0.296 408 A C -2.073 175.415 177.584 -0.160 0.000 1.094 408 A CA -0.999 50.801 52.037 -0.394 0.000 0.718 408 A CB 1.601 20.417 19.000 -0.307 0.000 1.307 408 A HN 0.794 nan 8.150 nan 0.000 0.408 409 L N 0.833 122.074 121.223 0.029 0.000 2.408 409 L HA 0.756 6.099 4.340 1.671 0.000 0.268 409 L C -1.356 175.592 176.870 0.130 0.000 0.986 409 L CA -0.730 54.210 54.840 0.168 0.000 0.820 409 L CB 2.038 44.299 42.059 0.336 0.000 1.303 409 L HN 0.669 nan 8.230 nan 0.000 0.411 410 L N 3.940 125.241 121.223 0.131 0.000 2.482 410 L HA 0.697 6.040 4.340 1.671 0.000 0.263 410 L C -1.825 175.098 176.870 0.088 0.000 0.957 410 L CA -0.085 54.800 54.840 0.076 0.000 0.836 410 L CB 2.174 44.271 42.059 0.064 0.000 1.324 410 L HN 0.458 nan 8.230 nan 0.000 0.406 411 L N 6.041 127.287 121.223 0.039 0.000 2.438 411 L HA 0.623 5.966 4.340 1.671 0.000 0.270 411 L C -1.103 175.789 176.870 0.037 0.000 0.972 411 L CA -0.416 54.449 54.840 0.041 0.000 0.831 411 L CB 2.122 44.178 42.059 -0.004 0.000 1.273 411 L HN 0.523 nan 8.230 nan 0.000 0.405 412 I N 2.522 123.141 120.570 0.082 0.000 2.498 412 I HA 0.487 5.660 4.170 1.671 0.000 0.290 412 I C -1.120 175.083 176.117 0.144 0.000 1.032 412 I CA -0.465 60.896 61.300 0.101 0.000 1.073 412 I CB 2.312 40.380 38.000 0.113 0.000 1.251 412 I HN 0.527 nan 8.210 nan 0.000 0.426 413 D N 3.277 123.775 120.400 0.162 0.000 2.596 413 D HA 0.365 6.008 4.640 1.671 0.000 0.234 413 D C -1.051 175.317 176.300 0.113 0.000 1.181 413 D CA -0.359 53.743 54.000 0.170 0.000 0.856 413 D CB 2.934 43.879 40.800 0.241 0.000 1.498 413 D HN 0.306 nan 8.370 nan 0.000 0.446 414 T N 1.327 115.934 114.554 0.088 0.000 2.767 414 T HA 0.621 5.974 4.350 1.671 0.000 0.284 414 T C 0.306 174.948 174.700 -0.096 0.000 0.973 414 T CA -0.517 61.614 62.100 0.051 0.000 0.996 414 T CB 0.583 69.544 68.868 0.155 0.000 0.927 414 T HN 0.325 nan 8.240 nan 0.000 0.456 415 I N 0.533 120.979 120.570 -0.207 0.000 2.828 415 I HA 0.663 5.836 4.170 1.671 0.000 0.302 415 I C -0.827 175.004 176.117 -0.477 0.000 1.101 415 I CA -1.206 59.827 61.300 -0.445 0.000 1.031 415 I CB 2.342 40.134 38.000 -0.346 0.000 1.231 415 I HN 0.465 nan 8.210 nan 0.000 0.427 416 Q N 4.692 124.088 119.800 -0.675 0.000 2.307 416 Q HA 0.452 5.795 4.340 1.671 0.000 0.262 416 Q C -1.285 174.571 176.000 -0.239 0.000 0.961 416 Q CA -0.932 54.628 55.803 -0.405 0.000 0.882 416 Q CB 1.718 30.202 28.738 -0.424 0.000 1.264 416 Q HN 0.654 nan 8.270 nan 0.000 0.446 417 I N 4.236 124.731 120.570 -0.125 0.000 2.496 417 I HA 0.130 5.302 4.170 1.671 0.000 0.285 417 I C 0.912 176.997 176.117 -0.053 0.000 1.080 417 I CA 0.406 61.661 61.300 -0.074 0.000 1.404 417 I CB 0.327 38.305 38.000 -0.037 0.000 1.403 417 I HN 0.814 nan 8.210 nan 0.000 0.539 418 T N 3.766 118.292 114.554 -0.047 0.000 2.718 418 T HA 0.491 5.844 4.350 1.671 0.000 0.267 418 T C 0.946 175.639 174.700 -0.012 0.000 0.957 418 T CA -0.741 61.343 62.100 -0.027 0.000 1.025 418 T CB 1.560 70.407 68.868 -0.033 0.000 1.355 418 T HN 0.523 nan 8.240 nan 0.000 0.572 419 R N -0.301 120.196 120.500 -0.005 0.000 2.276 419 R HA 0.292 5.635 4.340 1.671 0.000 0.196 419 R C 1.338 177.639 176.300 0.003 0.000 0.961 419 R CA 0.223 56.324 56.100 0.002 0.000 1.024 419 R CB 0.019 30.322 30.300 0.005 0.000 0.940 419 R HN 0.550 nan 8.270 nan 0.000 0.480 420 S N -0.577 115.120 115.700 -0.004 0.000 4.302 420 S HA 0.159 5.632 4.470 1.671 0.000 0.218 420 S C -0.749 173.845 174.600 -0.010 0.000 1.068 420 S CA -0.772 57.427 58.200 -0.003 0.000 1.744 420 S CB 0.403 63.600 63.200 -0.005 0.000 0.931 420 S HN -0.033 nan 8.310 nan 0.000 0.734 421 D N 3.029 123.418 120.400 -0.019 0.000 2.399 421 D HA 0.292 5.935 4.640 1.671 0.000 0.241 421 D C -2.208 174.050 176.300 -0.071 0.000 1.133 421 D CA -0.644 53.336 54.000 -0.034 0.000 0.890 421 D CB 0.749 41.528 40.800 -0.036 0.000 1.201 421 D HN 0.322 nan 8.370 nan 0.000 0.432 422 P HA 0.219 nan 4.420 nan 0.000 0.274 422 P C -0.223 176.926 177.300 -0.253 0.000 1.246 422 P CA -0.293 62.698 63.100 -0.182 0.000 0.795 422 P CB 0.985 32.561 31.700 -0.207 0.000 1.006 423 I N 0.989 121.374 120.570 -0.310 0.000 2.315 423 I HA 0.140 5.312 4.170 1.671 0.000 0.291 423 I C 0.130 175.932 176.117 -0.526 0.000 1.006 423 I CA -0.882 60.219 61.300 -0.332 0.000 1.265 423 I CB 1.259 39.109 38.000 -0.250 0.000 1.387 423 I HN -0.023 nan 8.210 nan 0.000 0.475 424 V N 7.380 127.045 119.914 -0.415 0.000 2.304 424 V HA 0.138 5.261 4.120 1.671 0.000 0.262 424 V C 0.905 176.916 176.094 -0.139 0.000 1.061 424 V CA -0.046 61.996 62.300 -0.430 0.000 0.872 424 V CB -0.167 31.326 31.823 -0.550 0.000 1.077 424 V HN 0.695 nan 8.190 nan 0.000 0.480 425 F N 2.108 122.002 119.950 -0.093 0.000 2.171 425 F HA -0.157 5.372 4.527 1.670 0.000 0.300 425 F C 2.440 178.235 175.800 -0.008 0.000 1.090 425 F CA 1.326 59.303 58.000 -0.039 0.000 1.293 425 F CB 0.003 38.994 39.000 -0.016 0.000 1.013 425 F HN 0.583 nan 8.300 nan 0.000 0.486 426 T N -3.393 111.278 114.554 0.195 0.000 3.163 426 T HA 0.048 5.401 4.350 1.671 0.000 0.252 426 T C 0.028 174.805 174.700 0.128 0.000 1.056 426 T CA -0.410 61.786 62.100 0.160 0.000 0.947 426 T CB -0.607 68.364 68.868 0.171 0.000 1.016 426 T HN -0.074 nan 8.240 nan 0.000 0.554 427 D N 3.130 123.583 120.400 0.089 0.000 2.533 427 D HA 0.248 5.890 4.640 1.671 0.000 0.236 427 D C 0.036 176.399 176.300 0.105 0.000 1.137 427 D CA 0.633 54.682 54.000 0.082 0.000 0.867 427 D CB 0.442 41.263 40.800 0.034 0.000 1.170 427 D HN 0.569 nan 8.370 nan 0.000 0.474 428 S N 2.017 117.790 115.700 0.122 0.000 2.570 428 S HA 0.634 6.107 4.470 1.671 0.000 0.270 428 S C -2.971 171.705 174.600 0.127 0.000 1.149 428 S CA -1.523 56.752 58.200 0.126 0.000 0.837 428 S CB 1.443 64.737 63.200 0.156 0.000 1.124 428 S HN 0.202 nan 8.310 nan 0.000 0.465 429 P HA 0.279 nan 4.420 nan 0.000 0.261 429 P C -0.429 176.949 177.300 0.130 0.000 1.183 429 P CA 0.025 63.191 63.100 0.110 0.000 0.761 429 P CB 0.200 31.959 31.700 0.098 0.000 0.785 430 K N 1.528 122.003 120.400 0.126 0.000 2.483 430 K HA 0.298 5.621 4.320 1.671 0.000 0.206 430 K C 0.441 177.169 176.600 0.213 0.000 1.086 430 K CA -0.298 56.088 56.287 0.164 0.000 1.052 430 K CB 0.947 33.533 32.500 0.143 0.000 0.904 430 K HN 0.463 nan 8.250 nan 0.000 0.557 431 A N 1.833 124.742 122.820 0.148 0.000 2.483 431 A HA -0.048 5.274 4.320 1.671 0.000 0.238 431 A C 1.452 179.165 177.584 0.215 0.000 1.070 431 A CA 0.009 52.136 52.037 0.150 0.000 0.770 431 A CB 0.320 19.370 19.000 0.084 0.000 1.008 431 A HN 0.431 nan 8.150 nan 0.000 0.497 432 Q N 2.156 122.117 119.800 0.268 0.000 2.112 432 Q HA -0.170 5.173 4.340 1.671 0.000 0.206 432 Q C 1.557 177.601 176.000 0.074 0.000 0.987 432 Q CA 2.080 58.026 55.803 0.239 0.000 0.858 432 Q CB -0.667 28.223 28.738 0.253 0.000 0.905 432 Q HN 0.801 nan 8.270 nan 0.000 0.420 433 G N 0.670 109.512 108.800 0.070 0.000 2.471 433 G HA2 -0.200 4.763 3.960 1.671 0.000 0.219 433 G HA3 -0.200 4.763 3.960 1.671 0.000 0.219 433 G C 0.951 175.832 174.900 -0.032 0.000 1.125 433 G CA 0.842 45.959 45.100 0.029 0.000 0.775 433 G HN 0.357 nan 8.290 nan 0.000 0.548 434 D N 0.297 120.691 120.400 -0.010 0.000 2.289 434 D HA -0.014 5.629 4.640 1.671 0.000 0.207 434 D C 1.973 178.239 176.300 -0.057 0.000 0.966 434 D CA 0.655 54.644 54.000 -0.018 0.000 0.868 434 D CB 0.323 41.156 40.800 0.055 0.000 0.943 434 D HN 0.593 nan 8.370 nan 0.000 0.514 435 I N -3.107 117.407 120.570 -0.093 0.000 4.147 435 I HA 0.250 5.423 4.170 1.671 0.000 0.329 435 I C -0.142 175.855 176.117 -0.200 0.000 1.424 435 I CA -0.515 60.757 61.300 -0.048 0.000 1.127 435 I CB 0.580 38.481 38.000 -0.164 0.000 1.128 435 I HN -0.369 nan 8.210 nan 0.000 0.417 436 S N 0.853 116.341 115.700 -0.354 0.000 2.451 436 S HA 0.663 6.136 4.470 1.671 0.000 0.301 436 S C -1.189 173.023 174.600 -0.646 0.000 1.116 436 S CA -0.142 57.797 58.200 -0.436 0.000 1.093 436 S CB 0.631 63.694 63.200 -0.229 0.000 1.017 436 S HN 0.209 nan 8.310 nan 0.000 0.482 437 Y N 1.420 121.332 120.300 -0.646 0.000 2.376 437 Y HA 0.558 6.111 4.550 1.671 0.000 0.340 437 Y C -0.736 174.836 175.900 -0.547 0.000 0.965 437 Y CA -1.004 56.863 58.100 -0.389 0.000 1.078 437 Y CB 1.092 39.400 38.460 -0.254 0.000 1.193 437 Y HN 0.551 nan 8.280 nan 0.000 0.452 438 F N 2.850 122.889 119.950 0.149 0.000 2.427 438 F HA 0.580 6.110 4.527 1.671 0.000 0.348 438 F C 0.745 176.629 175.800 0.139 0.000 1.125 438 F CA -1.139 56.935 58.000 0.124 0.000 0.989 438 F CB 0.079 39.113 39.000 0.057 0.000 1.165 438 F HN 0.547 nan 8.300 nan 0.000 0.442 439 F N 0.000 120.105 119.950 0.259 0.000 2.286 439 F HA 0.000 5.530 4.527 1.671 0.000 0.279 439 F CA 0.000 58.109 58.000 0.183 0.000 1.383 439 F CB 0.000 39.083 39.000 0.138 0.000 1.145 439 F HN 0.000 nan 8.300 nan 0.000 0.574