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 1vgr_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGWLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGESN SGMHLMIGIL AALEIRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGGG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.632 174.700 -0.113 0.000 1.109 2 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.003 0.000 0.612 3 K N 2.182 122.473 120.400 -0.182 0.000 2.172 3 K HA 0.424 4.746 4.320 0.004 0.000 0.276 3 K C -2.130 174.171 176.600 -0.498 0.000 1.013 3 K CA -1.890 54.092 56.287 -0.509 0.000 0.913 3 K CB 1.302 33.651 32.500 -0.252 0.000 1.055 3 K HN 0.137 nan 8.250 nan 0.000 0.461 4 P HA -0.160 nan 4.420 nan 0.000 0.215 4 P C 0.546 177.684 177.300 -0.271 0.000 1.157 4 P CA 1.362 64.181 63.100 -0.469 0.000 0.874 4 P CB 0.236 31.598 31.700 -0.563 0.000 0.790 5 L N -1.598 119.479 121.223 -0.243 0.000 2.872 5 L HA 0.192 4.534 4.340 0.004 0.000 0.245 5 L C 0.751 177.562 176.870 -0.098 0.000 1.211 5 L CA -0.427 54.333 54.840 -0.133 0.000 1.013 5 L CB -0.346 41.651 42.059 -0.104 0.000 1.326 5 L HN 0.019 nan 8.230 nan 0.000 0.525 6 D N 1.174 121.506 120.400 -0.113 0.000 2.493 6 D HA 0.023 4.665 4.640 0.004 0.000 0.240 6 D C 1.170 177.440 176.300 -0.050 0.000 1.142 6 D CA 1.538 55.496 54.000 -0.070 0.000 0.872 6 D CB 1.197 41.956 40.800 -0.068 0.000 1.173 6 D HN 0.397 nan 8.370 nan 0.000 0.467 7 G N 3.568 112.346 108.800 -0.036 0.000 2.176 7 G HA2 -0.204 3.759 3.960 0.004 0.000 0.253 7 G HA3 -0.204 3.759 3.960 0.004 0.000 0.253 7 G C 0.411 175.294 174.900 -0.028 0.000 0.979 7 G CA 0.003 45.086 45.100 -0.029 0.000 0.641 7 G HN 0.535 nan 8.290 nan 0.000 0.530 8 I N 1.876 122.428 120.570 -0.031 0.000 2.315 8 I HA 0.317 4.489 4.170 0.004 0.000 0.291 8 I C -0.371 175.731 176.117 -0.025 0.000 1.006 8 I CA -0.973 60.311 61.300 -0.026 0.000 1.265 8 I CB 0.914 38.898 38.000 -0.028 0.000 1.387 8 I HN 0.039 nan 8.210 nan 0.000 0.475 9 N N 6.292 124.978 118.700 -0.022 0.000 2.419 9 N HA 0.408 5.150 4.740 0.004 0.000 0.277 9 N C -0.677 174.820 175.510 -0.021 0.000 1.006 9 N CA -0.341 52.694 53.050 -0.025 0.000 0.923 9 N CB 2.891 41.363 38.487 -0.024 0.000 1.140 9 N HN 0.207 nan 8.380 nan 0.000 0.488 10 V N 2.870 122.765 119.914 -0.031 0.000 2.444 10 V HA 0.277 4.399 4.120 0.004 0.000 0.294 10 V C -0.135 175.924 176.094 -0.058 0.000 1.022 10 V CA -0.777 61.505 62.300 -0.029 0.000 0.850 10 V CB 1.778 33.583 31.823 -0.030 0.000 0.992 10 V HN 0.451 nan 8.190 nan 0.000 0.426 11 L N 4.528 125.722 121.223 -0.048 0.000 2.268 11 L HA 0.470 4.812 4.340 0.004 0.000 0.289 11 L C -0.132 176.634 176.870 -0.174 0.000 1.064 11 L CA 0.304 55.059 54.840 -0.141 0.000 0.824 11 L CB 0.799 42.835 42.059 -0.040 0.000 1.202 11 L HN 0.657 nan 8.230 nan 0.000 0.433 12 D N 3.391 123.613 120.400 -0.298 0.000 2.472 12 D HA 0.164 4.806 4.640 0.004 0.000 0.234 12 D C 0.196 176.317 176.300 -0.299 0.000 1.088 12 D CA -0.239 53.651 54.000 -0.184 0.000 0.882 12 D CB 0.338 41.072 40.800 -0.111 0.000 1.037 12 D HN 0.290 nan 8.370 nan 0.000 0.520 13 F N 1.163 121.029 119.950 -0.140 0.000 2.773 13 F HA 0.098 4.627 4.527 0.004 0.000 0.304 13 F C 1.538 177.125 175.800 -0.354 0.000 1.129 13 F CA -0.181 57.688 58.000 -0.218 0.000 1.378 13 F CB -0.176 38.628 39.000 -0.327 0.000 1.095 13 F HN 0.165 nan 8.300 nan 0.000 0.565 14 T N -1.371 113.142 114.554 -0.069 0.000 2.899 14 T HA 0.433 4.785 4.350 0.004 0.000 0.284 14 T C -0.323 174.455 174.700 0.130 0.000 1.004 14 T CA -0.528 61.556 62.100 -0.026 0.000 1.043 14 T CB 1.418 70.280 68.868 -0.010 0.000 1.013 14 T HN 0.279 nan 8.240 nan 0.000 0.518 15 H N -0.832 118.205 119.070 -0.055 0.000 2.949 15 H HA 0.747 5.305 4.556 0.004 0.000 0.356 15 H C 0.514 175.802 175.328 -0.068 0.000 1.212 15 H CA -0.783 55.245 56.048 -0.032 0.000 1.136 15 H CB 0.364 30.140 29.762 0.024 0.000 1.869 15 H HN 0.718 nan 8.280 nan 0.000 0.556 16 V N -0.875 118.918 119.914 -0.201 0.000 0.686 16 V HA -0.392 3.731 4.120 0.004 0.000 0.092 16 V C 1.536 177.424 176.094 -0.344 0.000 0.846 16 V CA 2.364 64.479 62.300 -0.309 0.000 3.111 16 V CB -1.839 29.850 31.823 -0.223 0.000 0.230 16 V HN 0.998 nan 8.190 nan 0.000 0.164 17 Q N -1.303 118.361 119.800 -0.227 0.000 2.589 17 Q HA 0.451 4.794 4.340 0.004 0.000 0.216 17 Q C 1.945 177.924 176.000 -0.036 0.000 0.774 17 Q CA 0.947 56.602 55.803 -0.247 0.000 0.909 17 Q CB 0.557 29.192 28.738 -0.172 0.000 1.283 17 Q HN 0.942 nan 8.270 nan 0.000 0.597 18 A N 0.950 123.761 122.820 -0.015 0.000 1.859 18 A HA -0.141 4.181 4.320 0.004 0.000 0.217 18 A C 2.096 179.699 177.584 0.030 0.000 1.198 18 A CA 2.143 54.195 52.037 0.025 0.000 0.629 18 A CB -1.543 17.451 19.000 -0.012 0.000 0.830 18 A HN 0.584 nan 8.150 nan 0.000 0.446 19 G N -0.249 108.547 108.800 -0.005 0.000 2.433 19 G HA2 -0.134 3.828 3.960 0.004 0.000 0.216 19 G HA3 -0.134 3.828 3.960 0.004 0.000 0.216 19 G C -0.272 174.639 174.900 0.018 0.000 1.186 19 G CA 1.297 46.395 45.100 -0.002 0.000 0.779 19 G HN 0.500 nan 8.290 nan 0.000 0.543 20 P HA -0.036 nan 4.420 nan 0.000 0.218 20 P C 2.133 179.498 177.300 0.109 0.000 1.148 20 P CA 1.851 64.984 63.100 0.055 0.000 0.822 20 P CB -0.114 31.618 31.700 0.053 0.000 0.784 21 A N -0.994 121.952 122.820 0.209 0.000 1.902 21 A HA -0.260 4.062 4.320 0.004 0.000 0.217 21 A C 2.479 180.072 177.584 0.015 0.000 1.181 21 A CA 1.869 54.009 52.037 0.172 0.000 0.623 21 A CB -1.836 17.324 19.000 0.267 0.000 0.818 21 A HN 0.327 nan 8.150 nan 0.000 0.443 22 C N -0.144 119.174 119.300 0.031 0.000 2.462 22 C HA -0.095 4.367 4.460 0.004 0.000 0.278 22 C C 3.178 178.151 174.990 -0.029 0.000 1.253 22 C CA 2.312 61.335 59.018 0.009 0.000 1.713 22 C CB -1.401 26.350 27.740 0.019 0.000 2.049 22 C HN 0.730 nan 8.230 nan 0.000 0.477 23 T N -1.327 113.206 114.554 -0.035 0.000 2.951 23 T HA -0.193 4.159 4.350 0.004 0.000 0.268 23 T C 1.871 176.510 174.700 -0.102 0.000 1.073 23 T CA 1.739 63.808 62.100 -0.052 0.000 1.134 23 T CB -0.653 68.191 68.868 -0.039 0.000 0.884 23 T HN 0.809 nan 8.240 nan 0.000 0.479 24 Q N -0.184 119.517 119.800 -0.165 0.000 2.079 24 Q HA -0.060 4.282 4.340 0.004 0.000 0.200 24 Q C 2.275 177.924 176.000 -0.585 0.000 0.974 24 Q CA 1.296 56.891 55.803 -0.346 0.000 0.840 24 Q CB -0.215 28.269 28.738 -0.424 0.000 0.898 24 Q HN 0.470 nan 8.270 nan 0.000 0.430 25 M N -0.025 119.318 119.600 -0.429 0.000 2.200 25 M HA -0.054 4.428 4.480 0.004 0.000 0.265 25 M C 1.794 178.080 176.300 -0.023 0.000 1.066 25 M CA 1.551 56.679 55.300 -0.286 0.000 1.127 25 M CB -0.077 32.497 32.600 -0.043 0.000 1.379 25 M HN 0.265 nan 8.290 nan 0.000 0.420 26 M N -1.055 118.526 119.600 -0.032 0.000 2.117 26 M HA -0.096 4.386 4.480 0.004 0.000 0.262 26 M C 2.144 178.459 176.300 0.024 0.000 1.065 26 M CA 1.707 57.007 55.300 -0.000 0.000 1.114 26 M CB -1.213 31.375 32.600 -0.020 0.000 1.361 26 M HN 0.485 nan 8.290 nan 0.000 0.408 27 G N 0.180 108.983 108.800 0.005 0.000 2.469 27 G HA2 -0.217 3.745 3.960 0.004 0.000 0.219 27 G HA3 -0.217 3.745 3.960 0.004 0.000 0.219 27 G C 1.175 176.231 174.900 0.260 0.000 1.150 27 G CA 0.708 45.856 45.100 0.081 0.000 0.763 27 G HN 0.293 nan 8.290 nan 0.000 0.561 28 F N 0.503 120.502 119.950 0.082 0.000 2.293 28 F HA 0.180 4.709 4.527 0.004 0.000 0.300 28 F C 2.320 178.254 175.800 0.223 0.000 1.086 28 F CA 0.053 58.133 58.000 0.134 0.000 1.375 28 F CB -0.392 38.699 39.000 0.152 0.000 1.045 28 F HN 0.071 nan 8.300 nan 0.000 0.516 29 L N -1.110 120.310 121.223 0.329 0.000 2.629 29 L HA 0.270 4.612 4.340 0.004 0.000 0.230 29 L C 1.531 178.350 176.870 -0.085 0.000 1.151 29 L CA 0.760 55.651 54.840 0.084 0.000 0.924 29 L CB -0.552 41.482 42.059 -0.041 0.000 1.137 29 L HN 0.356 nan 8.230 nan 0.000 0.457 30 G N -0.129 108.697 108.800 0.044 0.000 2.184 30 G HA2 -0.202 3.760 3.960 0.004 0.000 0.206 30 G HA3 -0.202 3.760 3.960 0.004 0.000 0.206 30 G C 0.438 175.332 174.900 -0.010 0.000 0.995 30 G CA -0.117 44.986 45.100 0.006 0.000 0.651 30 G HN 0.432 nan 8.290 nan 0.000 0.511 31 A N 0.127 122.943 122.820 -0.007 0.000 2.445 31 A HA 0.526 4.848 4.320 0.004 0.000 0.242 31 A C 0.551 178.129 177.584 -0.010 0.000 1.075 31 A CA 0.636 52.663 52.037 -0.017 0.000 0.777 31 A CB 0.129 19.117 19.000 -0.020 0.000 1.013 31 A HN 0.799 nan 8.150 nan 0.000 0.493 32 N N 2.061 120.747 118.700 -0.023 0.000 2.439 32 N HA 0.353 5.095 4.740 0.004 0.000 0.243 32 N C -1.198 174.288 175.510 -0.041 0.000 1.088 32 N CA -0.401 52.631 53.050 -0.031 0.000 0.940 32 N CB 0.416 38.883 38.487 -0.034 0.000 1.180 32 N HN 0.297 nan 8.380 nan 0.000 0.505 33 V N 5.815 125.702 119.914 -0.045 0.000 2.370 33 V HA 0.362 4.485 4.120 0.004 0.000 0.283 33 V C 0.230 176.281 176.094 -0.072 0.000 1.023 33 V CA -0.616 61.652 62.300 -0.054 0.000 0.857 33 V CB 1.190 32.987 31.823 -0.043 0.000 0.985 33 V HN 0.570 nan 8.190 nan 0.000 0.443 34 I N 4.938 125.455 120.570 -0.088 0.000 2.330 34 I HA 0.394 4.567 4.170 0.004 0.000 0.286 34 I C 0.260 176.299 176.117 -0.130 0.000 1.025 34 I CA -0.441 60.799 61.300 -0.100 0.000 1.197 34 I CB 1.130 39.066 38.000 -0.107 0.000 1.358 34 I HN 0.500 nan 8.210 nan 0.000 0.467 35 K N 7.472 127.825 120.400 -0.079 0.000 2.316 35 K HA 0.454 4.776 4.320 0.004 0.000 0.289 35 K C -0.597 175.944 176.600 -0.098 0.000 1.070 35 K CA -0.426 55.815 56.287 -0.077 0.000 0.928 35 K CB 0.722 33.233 32.500 0.017 0.000 1.039 35 K HN 0.567 nan 8.250 nan 0.000 0.480 36 I N 4.565 125.011 120.570 -0.208 0.000 2.325 36 I HA 0.142 4.314 4.170 0.004 0.000 0.291 36 I C 0.115 176.205 176.117 -0.045 0.000 1.019 36 I CA -0.126 61.064 61.300 -0.183 0.000 1.302 36 I CB 1.090 38.840 38.000 -0.417 0.000 1.401 36 I HN 0.554 nan 8.210 nan 0.000 0.485 37 E N 5.730 125.930 120.200 0.001 0.000 2.336 37 E HA 0.496 4.848 4.350 0.004 0.000 0.267 37 E C -0.902 175.710 176.600 0.021 0.000 0.906 37 E CA -1.161 55.254 56.400 0.026 0.000 0.781 37 E CB 2.010 31.720 29.700 0.016 0.000 1.261 37 E HN 0.449 nan 8.360 nan 0.000 0.436 38 R N 1.160 121.666 120.500 0.010 0.000 2.623 38 R HA 0.134 4.476 4.340 0.004 0.000 0.271 38 R C 0.265 176.557 176.300 -0.012 0.000 1.043 38 R CA -0.055 56.041 56.100 -0.006 0.000 1.083 38 R CB 0.374 30.658 30.300 -0.027 0.000 0.974 38 R HN 0.221 nan 8.270 nan 0.000 0.436 39 R N 1.197 121.694 120.500 -0.005 0.000 2.484 39 R HA -0.001 4.341 4.340 0.004 0.000 0.293 39 R C 0.970 177.261 176.300 -0.016 0.000 1.023 39 R CA 1.568 57.666 56.100 -0.004 0.000 1.037 39 R CB 0.334 30.638 30.300 0.008 0.000 0.951 39 R HN 0.941 nan 8.270 nan 0.000 0.418 40 G N 1.411 110.197 108.800 -0.023 0.000 2.659 40 G HA2 -0.358 3.604 3.960 0.004 0.000 0.212 40 G HA3 -0.358 3.604 3.960 0.004 0.000 0.212 40 G C 0.714 175.584 174.900 -0.050 0.000 1.226 40 G CA 0.351 45.432 45.100 -0.030 0.000 0.739 40 G HN 0.628 nan 8.290 nan 0.000 0.528 41 S N 0.487 116.152 115.700 -0.058 0.000 2.545 41 S HA 0.509 4.981 4.470 0.004 0.000 0.232 41 S C 2.047 176.574 174.600 -0.122 0.000 1.070 41 S CA 1.323 59.472 58.200 -0.085 0.000 0.923 41 S CB 0.346 63.504 63.200 -0.071 0.000 0.806 41 S HN 2.547 nan 8.310 nan 0.000 0.506 42 G N 2.635 111.378 108.800 -0.095 0.000 2.641 42 G HA2 -0.257 3.705 3.960 0.004 0.000 0.254 42 G HA3 -0.257 3.705 3.960 0.004 0.000 0.254 42 G C -0.670 174.161 174.900 -0.116 0.000 1.315 42 G CA 0.058 45.099 45.100 -0.098 0.000 0.907 42 G HN 0.495 nan 8.290 nan 0.000 0.572 43 D N 1.373 121.715 120.400 -0.096 0.000 2.487 43 D HA 0.139 4.781 4.640 0.004 0.000 0.243 43 D C 2.222 178.357 176.300 -0.276 0.000 1.154 43 D CA 0.230 54.184 54.000 -0.077 0.000 0.876 43 D CB 0.340 41.188 40.800 0.080 0.000 1.161 43 D HN 0.417 nan 8.370 nan 0.000 0.478 44 M N 2.556 121.907 119.600 -0.415 0.000 2.346 44 M HA -0.133 4.349 4.480 0.004 0.000 0.263 44 M C 1.689 177.211 176.300 -1.296 0.000 1.064 44 M CA 1.137 55.893 55.300 -0.907 0.000 1.083 44 M CB -2.266 29.645 32.600 -1.147 0.000 1.399 44 M HN 0.396 nan 8.290 nan 0.000 0.435 45 T N -1.321 112.743 114.554 -0.816 0.000 2.962 45 T HA -0.058 4.295 4.350 0.004 0.000 0.270 45 T C 1.921 176.521 174.700 -0.166 0.000 1.088 45 T CA 0.950 62.757 62.100 -0.488 0.000 1.127 45 T CB -0.396 68.195 68.868 -0.461 0.000 0.883 45 T HN 0.482 nan 8.240 nan 0.000 0.493 46 R N 1.079 121.416 120.500 -0.272 0.000 2.091 46 R HA -0.000 4.342 4.340 0.004 0.000 0.238 46 R C 2.682 178.894 176.300 -0.147 0.000 1.136 46 R CA 1.497 57.415 56.100 -0.303 0.000 0.959 46 R CB -0.619 29.373 30.300 -0.514 0.000 0.856 46 R HN 0.556 nan 8.270 nan 0.000 0.437 47 G N -1.002 107.692 108.800 -0.177 0.000 3.088 47 G HA2 -0.028 3.934 3.960 0.004 0.000 0.217 47 G HA3 -0.028 3.934 3.960 0.004 0.000 0.217 47 G C -0.534 174.478 174.900 0.187 0.000 1.159 47 G CA -0.494 44.589 45.100 -0.028 0.000 0.760 47 G HN 0.075 nan 8.290 nan 0.000 0.550 48 W N 0.495 121.832 121.300 0.061 0.000 2.335 48 W HA 0.606 5.268 4.660 0.004 0.000 0.307 48 W C 0.497 177.102 176.519 0.143 0.000 1.117 48 W CA -1.568 55.839 57.345 0.103 0.000 1.228 48 W CB 0.127 29.669 29.460 0.137 0.000 1.240 48 W HN -0.084 nan 8.180 nan 0.000 0.468 49 L N 2.440 123.845 121.223 0.304 0.000 3.597 49 L HA -0.292 4.050 4.340 0.004 0.000 0.440 49 L C 0.642 177.611 176.870 0.166 0.000 1.277 49 L CA 0.334 55.286 54.840 0.187 0.000 0.852 49 L CB -1.450 40.707 42.059 0.163 0.000 1.708 49 L HN 0.502 nan 8.230 nan 0.000 0.885 50 Q N 1.026 120.916 119.800 0.150 0.000 2.311 50 Q HA 0.008 4.350 4.340 0.004 0.000 0.272 50 Q C 1.345 177.396 176.000 0.086 0.000 1.012 50 Q CA 0.498 56.369 55.803 0.113 0.000 0.891 50 Q CB 0.784 29.576 28.738 0.090 0.000 1.201 50 Q HN 0.393 nan 8.270 nan 0.000 0.391 51 D N 2.168 122.615 120.400 0.078 0.000 2.271 51 D HA -0.037 4.605 4.640 0.004 0.000 0.206 51 D C -0.193 176.139 176.300 0.054 0.000 0.967 51 D CA 0.810 54.847 54.000 0.063 0.000 0.867 51 D CB 0.548 41.386 40.800 0.063 0.000 0.960 51 D HN 0.246 nan 8.370 nan 0.000 0.509 52 K N 1.501 121.934 120.400 0.054 0.000 2.378 52 K HA 0.389 4.711 4.320 0.004 0.000 0.252 52 K C -2.746 173.879 176.600 0.041 0.000 0.931 52 K CA -1.894 54.420 56.287 0.044 0.000 0.794 52 K CB 2.850 35.375 32.500 0.042 0.000 1.181 52 K HN -0.028 nan 8.250 nan 0.000 0.425 53 P HA 0.015 nan 4.420 nan 0.000 0.278 53 P C -0.019 177.293 177.300 0.021 0.000 1.238 53 P CA 0.233 63.351 63.100 0.030 0.000 0.794 53 P CB 0.817 32.533 31.700 0.027 0.000 0.955 54 N N -0.185 118.523 118.700 0.013 0.000 2.967 54 N HA -0.129 4.613 4.740 0.004 0.000 0.212 54 N C -1.159 174.350 175.510 -0.001 0.000 0.884 54 N CA 0.511 53.562 53.050 0.002 0.000 1.030 54 N CB -0.740 37.749 38.487 0.004 0.000 1.018 54 N HN 0.187 nan 8.380 nan 0.000 0.596 55 V N 2.367 122.288 119.914 0.012 0.000 2.435 55 V HA 0.305 4.427 4.120 0.004 0.000 0.290 55 V C -0.086 176.020 176.094 0.020 0.000 1.030 55 V CA -0.690 61.622 62.300 0.019 0.000 0.881 55 V CB 1.560 33.407 31.823 0.039 0.000 0.983 55 V HN 0.088 nan 8.190 nan 0.000 0.445 56 D N 3.093 123.495 120.400 0.003 0.000 2.583 56 D HA 0.011 4.654 4.640 0.004 0.000 0.232 56 D C 0.755 177.116 176.300 0.101 0.000 1.128 56 D CA 0.440 54.440 54.000 -0.000 0.000 0.859 56 D CB 0.816 41.613 40.800 -0.005 0.000 1.169 56 D HN 0.752 nan 8.370 nan 0.000 0.481 57 S N 1.814 117.594 115.700 0.132 0.000 2.584 57 S HA 0.067 4.539 4.470 0.004 0.000 0.270 57 S C 1.632 176.356 174.600 0.207 0.000 1.346 57 S CA -0.733 57.575 58.200 0.179 0.000 1.018 57 S CB 0.805 64.149 63.200 0.239 0.000 0.899 57 S HN 0.456 nan 8.310 nan 0.000 0.542 58 L N 0.938 122.251 121.223 0.150 0.000 2.187 58 L HA -0.113 4.230 4.340 0.004 0.000 0.213 58 L C 2.244 179.261 176.870 0.245 0.000 1.100 58 L CA 1.456 56.354 54.840 0.097 0.000 0.765 58 L CB -0.629 41.468 42.059 0.063 0.000 0.904 58 L HN 0.853 nan 8.230 nan 0.000 0.437 59 Y N -0.459 119.950 120.300 0.182 0.000 2.128 59 Y HA -0.405 4.147 4.550 0.004 0.000 0.284 59 Y C 2.557 178.631 175.900 0.289 0.000 1.154 59 Y CA 1.666 59.910 58.100 0.240 0.000 1.149 59 Y CB -0.081 38.506 38.460 0.212 0.000 0.976 59 Y HN 0.172 nan 8.280 nan 0.000 0.505 60 F N 0.839 120.942 119.950 0.254 0.000 2.128 60 F HA -0.202 4.327 4.527 0.004 0.000 0.295 60 F C 2.634 178.532 175.800 0.163 0.000 1.100 60 F CA 1.978 60.055 58.000 0.128 0.000 1.260 60 F CB -0.659 38.358 39.000 0.028 0.000 1.009 60 F HN 0.037 nan 8.300 nan 0.000 0.476 61 T N -1.428 113.163 114.554 0.062 0.000 2.867 61 T HA -0.181 4.171 4.350 0.004 0.000 0.268 61 T C 1.866 176.511 174.700 -0.092 0.000 1.057 61 T CA 1.509 63.531 62.100 -0.130 0.000 1.136 61 T CB -0.578 68.174 68.868 -0.194 0.000 0.874 61 T HN 0.375 nan 8.240 nan 0.000 0.466 62 M N -0.350 119.246 119.600 -0.006 0.000 2.562 62 M HA 0.269 4.751 4.480 0.004 0.000 0.257 62 M C 0.652 176.851 176.300 -0.168 0.000 1.099 62 M CA 0.996 56.305 55.300 0.015 0.000 1.099 62 M CB -0.091 32.527 32.600 0.030 0.000 1.427 62 M HN 0.217 nan 8.290 nan 0.000 0.489 63 F N -0.776 119.147 119.950 -0.044 0.000 2.682 63 F HA 0.216 4.745 4.527 0.004 0.000 0.308 63 F C 0.995 176.667 175.800 -0.213 0.000 1.093 63 F CA 0.017 57.967 58.000 -0.084 0.000 1.244 63 F CB 0.345 39.337 39.000 -0.014 0.000 1.052 63 F HN 0.101 nan 8.300 nan 0.000 0.573 64 N N -1.019 117.565 118.700 -0.194 0.000 2.307 64 N HA 0.121 4.864 4.740 0.004 0.000 0.248 64 N C -0.536 174.879 175.510 -0.159 0.000 1.322 64 N CA 0.086 52.947 53.050 -0.315 0.000 0.861 64 N CB 0.444 38.411 38.487 -0.866 0.000 1.303 64 N HN 0.007 nan 8.380 nan 0.000 0.498 65 C N 1.419 120.721 119.300 0.003 0.000 2.727 65 C HA 0.061 4.523 4.460 0.004 0.000 0.401 65 C C 1.311 176.405 174.990 0.173 0.000 1.294 65 C CA 0.174 59.286 59.018 0.156 0.000 2.134 65 C CB -0.674 27.259 27.740 0.321 0.000 2.724 65 C HN 0.568 nan 8.230 nan 0.000 0.677 66 N N 0.541 119.346 118.700 0.174 0.000 2.740 66 N HA -0.169 4.573 4.740 0.004 0.000 0.248 66 N C -0.995 174.548 175.510 0.055 0.000 1.062 66 N CA 1.196 54.332 53.050 0.143 0.000 0.704 66 N CB -0.901 37.751 38.487 0.275 0.000 0.968 66 N HN 0.732 nan 8.380 nan 0.000 0.547 67 K N -0.095 120.321 120.400 0.026 0.000 2.508 67 K HA 0.532 4.854 4.320 0.004 0.000 0.260 67 K C -0.274 176.302 176.600 -0.040 0.000 0.949 67 K CA -0.792 55.488 56.287 -0.012 0.000 0.834 67 K CB 2.510 35.008 32.500 -0.003 0.000 1.365 67 K HN -0.011 nan 8.250 nan 0.000 0.437 68 R N 0.343 120.777 120.500 -0.111 0.000 2.732 68 R HA 0.426 4.769 4.340 0.004 0.000 0.278 68 R C -0.750 175.611 176.300 0.101 0.000 0.976 68 R CA -0.764 55.219 56.100 -0.195 0.000 0.963 68 R CB 2.090 32.087 30.300 -0.505 0.000 1.150 68 R HN 0.511 nan 8.270 nan 0.000 0.478 69 S N 2.817 118.733 115.700 0.360 0.000 2.519 69 S HA 0.552 5.024 4.470 0.004 0.000 0.309 69 S C -0.405 174.285 174.600 0.150 0.000 1.100 69 S CA -0.860 57.464 58.200 0.206 0.000 1.059 69 S CB 0.557 63.880 63.200 0.205 0.000 1.008 69 S HN 0.543 nan 8.310 nan 0.000 0.478 70 I N 1.287 121.896 120.570 0.064 0.000 2.474 70 I HA 0.669 4.841 4.170 0.004 0.000 0.294 70 I C -0.407 175.720 176.117 0.018 0.000 1.005 70 I CA -0.810 60.513 61.300 0.038 0.000 1.113 70 I CB 1.796 39.800 38.000 0.008 0.000 1.289 70 I HN 0.476 nan 8.210 nan 0.000 0.436 71 E N 4.749 124.963 120.200 0.023 0.000 2.301 71 E HA 0.597 4.949 4.350 0.004 0.000 0.275 71 E C -1.251 175.356 176.600 0.012 0.000 1.030 71 E CA -0.650 55.760 56.400 0.017 0.000 0.852 71 E CB 2.110 31.824 29.700 0.024 0.000 1.060 71 E HN 0.488 nan 8.360 nan 0.000 0.401 72 L N 2.936 124.168 121.223 0.014 0.000 2.676 72 L HA 0.196 4.538 4.340 0.004 0.000 0.262 72 L C -1.751 175.139 176.870 0.032 0.000 0.932 72 L CA -0.472 54.380 54.840 0.019 0.000 0.932 72 L CB 1.919 43.987 42.059 0.016 0.000 1.355 72 L HN 0.347 nan 8.230 nan 0.000 0.421 73 D N 4.344 124.762 120.400 0.030 0.000 2.393 73 D HA 0.211 4.853 4.640 0.004 0.000 0.232 73 D C 0.948 177.278 176.300 0.051 0.000 1.192 73 D CA 0.021 54.039 54.000 0.031 0.000 0.882 73 D CB 1.141 41.954 40.800 0.022 0.000 1.038 73 D HN 0.617 nan 8.370 nan 0.000 0.499 74 M N 2.523 122.163 119.600 0.067 0.000 2.374 74 M HA -0.040 4.442 4.480 0.004 0.000 0.264 74 M C 1.814 178.172 176.300 0.096 0.000 1.067 74 M CA 1.068 56.431 55.300 0.106 0.000 1.103 74 M CB 0.193 32.874 32.600 0.136 0.000 1.402 74 M HN 0.185 nan 8.290 nan 0.000 0.444 75 K N -0.263 120.168 120.400 0.052 0.000 2.283 75 K HA -0.052 4.270 4.320 0.004 0.000 0.202 75 K C 0.545 177.168 176.600 0.038 0.000 1.048 75 K CA 1.047 57.356 56.287 0.036 0.000 0.948 75 K CB -0.274 32.231 32.500 0.009 0.000 0.742 75 K HN 0.454 nan 8.250 nan 0.000 0.458 76 T N -0.984 113.595 114.554 0.042 0.000 2.899 76 T HA 0.123 4.475 4.350 0.004 0.000 0.295 76 T C -1.774 172.958 174.700 0.053 0.000 1.033 76 T CA -1.692 60.430 62.100 0.038 0.000 1.084 76 T CB 1.176 70.064 68.868 0.032 0.000 0.979 76 T HN -0.120 nan 8.240 nan 0.000 0.532 77 P HA -0.000 nan 4.420 nan 0.000 0.219 77 P C 0.975 178.311 177.300 0.060 0.000 1.150 77 P CA 0.890 64.018 63.100 0.047 0.000 0.814 77 P CB 0.180 31.895 31.700 0.025 0.000 0.787 78 E N -0.028 120.201 120.200 0.048 0.000 2.208 78 E HA -0.031 4.321 4.350 0.004 0.000 0.193 78 E C 2.285 178.921 176.600 0.059 0.000 0.988 78 E CA 1.287 57.714 56.400 0.045 0.000 0.828 78 E CB -1.017 28.699 29.700 0.026 0.000 0.763 78 E HN 0.272 nan 8.360 nan 0.000 0.478 79 G N 0.598 109.439 108.800 0.069 0.000 2.484 79 G HA2 -0.204 3.758 3.960 0.004 0.000 0.218 79 G HA3 -0.204 3.758 3.960 0.004 0.000 0.218 79 G C 1.324 176.307 174.900 0.139 0.000 1.130 79 G CA 0.276 45.425 45.100 0.082 0.000 0.784 79 G HN 0.109 nan 8.290 nan 0.000 0.543 80 K N -0.041 120.472 120.400 0.188 0.000 2.116 80 K HA 0.045 4.367 4.320 0.004 0.000 0.203 80 K C 2.243 179.038 176.600 0.325 0.000 1.052 80 K CA 0.843 57.334 56.287 0.341 0.000 0.952 80 K CB 0.037 32.717 32.500 0.300 0.000 0.729 80 K HN 0.224 nan 8.250 nan 0.000 0.446 81 E N 0.598 120.912 120.200 0.191 0.000 2.208 81 E HA -0.126 4.227 4.350 0.004 0.000 0.193 81 E C 1.671 178.344 176.600 0.122 0.000 0.988 81 E CA 0.435 56.928 56.400 0.154 0.000 0.828 81 E CB 0.161 29.918 29.700 0.096 0.000 0.763 81 E HN 0.018 nan 8.360 nan 0.000 0.478 82 L N 0.376 121.657 121.223 0.097 0.000 2.027 82 L HA -0.130 4.212 4.340 0.004 0.000 0.206 82 L C 2.014 178.918 176.870 0.056 0.000 1.074 82 L CA 1.463 56.337 54.840 0.057 0.000 0.745 82 L CB -0.532 41.547 42.059 0.033 0.000 0.898 82 L HN 0.258 nan 8.230 nan 0.000 0.433 83 L N -0.974 120.293 121.223 0.073 0.000 2.079 83 L HA -0.266 4.076 4.340 0.004 0.000 0.210 83 L C 2.431 179.321 176.870 0.033 0.000 1.081 83 L CA 1.364 56.205 54.840 0.001 0.000 0.752 83 L CB -0.226 41.729 42.059 -0.173 0.000 0.896 83 L HN 0.413 nan 8.230 nan 0.000 0.433 84 E N -0.730 119.573 120.200 0.172 0.000 2.106 84 E HA -0.239 4.113 4.350 0.004 0.000 0.192 84 E C 2.169 178.817 176.600 0.080 0.000 0.984 84 E CA 0.920 57.432 56.400 0.188 0.000 0.806 84 E CB 0.047 29.896 29.700 0.249 0.000 0.750 84 E HN 0.556 nan 8.360 nan 0.000 0.458 85 Q N -0.113 119.726 119.800 0.064 0.000 2.119 85 Q HA -0.108 4.234 4.340 0.004 0.000 0.201 85 Q C 2.093 178.102 176.000 0.015 0.000 0.972 85 Q CA 1.193 57.015 55.803 0.032 0.000 0.847 85 Q CB -0.015 28.740 28.738 0.028 0.000 0.903 85 Q HN 0.328 nan 8.270 nan 0.000 0.433 86 M N -0.188 119.418 119.600 0.011 0.000 2.200 86 M HA -0.102 4.380 4.480 0.004 0.000 0.265 86 M C 2.023 178.323 176.300 0.000 0.000 1.066 86 M CA 1.218 56.514 55.300 -0.007 0.000 1.127 86 M CB -0.088 32.496 32.600 -0.027 0.000 1.379 86 M HN 0.186 nan 8.290 nan 0.000 0.420 87 I N 0.274 120.851 120.570 0.012 0.000 2.286 87 I HA -0.284 3.888 4.170 0.004 0.000 0.248 87 I C 2.066 178.187 176.117 0.007 0.000 1.115 87 I CA 1.382 62.694 61.300 0.020 0.000 1.392 87 I CB -0.282 37.731 38.000 0.021 0.000 1.065 87 I HN 0.231 nan 8.210 nan 0.000 0.418 88 K N 0.539 120.938 120.400 -0.001 0.000 2.362 88 K HA -0.081 4.241 4.320 0.004 0.000 0.200 88 K C 1.593 178.187 176.600 -0.009 0.000 1.046 88 K CA 0.783 57.063 56.287 -0.011 0.000 0.952 88 K CB 0.096 32.590 32.500 -0.011 0.000 0.753 88 K HN 0.276 nan 8.250 nan 0.000 0.466 89 K N -0.158 120.239 120.400 -0.006 0.000 2.353 89 K HA 0.177 4.499 4.320 0.004 0.000 0.195 89 K C 0.247 176.842 176.600 -0.010 0.000 1.031 89 K CA -0.058 56.223 56.287 -0.010 0.000 1.079 89 K CB 1.079 33.572 32.500 -0.012 0.000 0.857 89 K HN -0.011 nan 8.250 nan 0.000 0.535 90 A N 1.555 124.374 122.820 -0.002 0.000 2.310 90 A HA 0.182 4.505 4.320 0.004 0.000 0.299 90 A C 0.250 177.840 177.584 0.010 0.000 1.147 90 A CA -0.479 51.560 52.037 0.004 0.000 0.818 90 A CB 0.580 19.591 19.000 0.018 0.000 1.096 90 A HN 0.042 nan 8.150 nan 0.000 0.495 91 D N 0.024 120.428 120.400 0.007 0.000 2.277 91 D HA 0.094 4.736 4.640 0.004 0.000 0.209 91 D C 0.301 176.619 176.300 0.030 0.000 0.970 91 D CA 1.420 55.426 54.000 0.011 0.000 0.874 91 D CB 0.752 41.550 40.800 -0.003 0.000 0.982 91 D HN 0.405 nan 8.370 nan 0.000 0.504 92 V N 0.189 120.121 119.914 0.030 0.000 2.851 92 V HA 0.499 4.621 4.120 0.004 0.000 0.307 92 V C -1.661 174.469 176.094 0.060 0.000 1.129 92 V CA -0.908 61.419 62.300 0.044 0.000 0.932 92 V CB 2.577 34.414 31.823 0.023 0.000 1.024 92 V HN -0.058 nan 8.190 nan 0.000 0.426 93 M N 6.546 126.202 119.600 0.094 0.000 2.294 93 M HA 0.806 5.289 4.480 0.004 0.000 0.335 93 M C -1.869 174.497 176.300 0.110 0.000 1.079 93 M CA -0.413 54.981 55.300 0.156 0.000 0.982 93 M CB 1.667 34.383 32.600 0.194 0.000 1.651 93 M HN 0.621 nan 8.290 nan 0.000 0.437 94 V N 4.358 124.355 119.914 0.138 0.000 2.487 94 V HA 0.612 4.734 4.120 0.004 0.000 0.298 94 V C -1.015 175.120 176.094 0.068 0.000 1.028 94 V CA -0.523 61.813 62.300 0.059 0.000 0.860 94 V CB 1.724 33.559 31.823 0.021 0.000 0.991 94 V HN 0.924 nan 8.190 nan 0.000 0.427 95 E N 2.649 122.819 120.200 -0.050 0.000 2.340 95 E HA 0.610 4.962 4.350 0.004 0.000 0.273 95 E C -0.455 176.036 176.600 -0.182 0.000 0.891 95 E CA -0.873 55.407 56.400 -0.201 0.000 0.757 95 E CB 1.810 31.326 29.700 -0.307 0.000 1.231 95 E HN 0.480 nan 8.360 nan 0.000 0.439 96 N N 2.199 120.751 118.700 -0.248 0.000 2.378 96 N HA 0.379 5.122 4.740 0.004 0.000 0.225 96 N C -0.336 175.192 175.510 0.030 0.000 1.153 96 N CA -0.105 52.901 53.050 -0.073 0.000 1.134 96 N CB -0.586 37.906 38.487 0.008 0.000 1.490 96 N HN 0.517 nan 8.380 nan 0.000 0.541 97 F N -0.451 119.652 119.950 0.255 0.000 2.134 97 F HA -0.167 4.362 4.527 0.003 0.000 0.307 97 F C 1.278 177.139 175.800 0.103 0.000 0.140 97 F CA -0.092 58.010 58.000 0.169 0.000 0.881 97 F CB -0.946 38.073 39.000 0.031 0.000 3.984 97 F HN 0.464 nan 8.300 nan 0.000 0.224 98 G N 0.657 109.634 108.800 0.296 0.000 2.647 98 G HA2 0.281 4.243 3.960 0.004 0.000 0.234 98 G HA3 0.281 4.243 3.960 0.004 0.000 0.234 98 G C -1.858 173.135 174.900 0.156 0.000 1.252 98 G CA -0.426 44.776 45.100 0.170 0.000 0.846 98 G HN 0.395 nan 8.290 nan 0.000 0.589 99 P HA -0.052 nan 4.420 nan 0.000 0.219 99 P C 1.122 178.487 177.300 0.109 0.000 1.144 99 P CA 1.854 65.015 63.100 0.102 0.000 0.806 99 P CB 0.286 32.047 31.700 0.101 0.000 0.771 100 G N -2.307 106.572 108.800 0.132 0.000 4.803 100 G HA2 0.392 4.354 3.960 0.004 0.000 0.266 100 G HA3 0.392 4.354 3.960 0.004 0.000 0.266 100 G C 0.805 175.768 174.900 0.106 0.000 1.111 100 G CA 0.449 45.620 45.100 0.119 0.000 0.874 100 G HN 0.204 nan 8.290 nan 0.000 0.555 101 A N 0.080 122.976 122.820 0.126 0.000 1.911 101 A HA 0.298 4.620 4.320 0.004 0.000 0.212 101 A C 2.017 179.666 177.584 0.108 0.000 1.189 101 A CA 0.529 52.622 52.037 0.094 0.000 0.639 101 A CB -0.264 18.791 19.000 0.092 0.000 0.839 101 A HN 0.391 nan 8.150 nan 0.000 0.449 102 L N -0.185 121.145 121.223 0.178 0.000 2.131 102 L HA -0.201 4.141 4.340 0.004 0.000 0.210 102 L C 1.686 178.642 176.870 0.143 0.000 1.092 102 L CA 1.898 56.822 54.840 0.140 0.000 0.759 102 L CB -0.448 41.647 42.059 0.059 0.000 0.903 102 L HN 0.393 nan 8.230 nan 0.000 0.435 103 D N -0.468 120.005 120.400 0.122 0.000 2.097 103 D HA -0.164 4.478 4.640 0.004 0.000 0.197 103 D C 2.210 178.555 176.300 0.075 0.000 0.984 103 D CA 0.987 55.053 54.000 0.109 0.000 0.826 103 D CB -0.040 40.819 40.800 0.097 0.000 0.973 103 D HN 0.139 nan 8.370 nan 0.000 0.460 104 R N -0.175 120.361 120.500 0.061 0.000 2.139 104 R HA -0.032 4.310 4.340 0.004 0.000 0.243 104 R C 1.783 178.101 176.300 0.030 0.000 1.145 104 R CA 0.966 57.084 56.100 0.031 0.000 0.976 104 R CB -0.180 30.131 30.300 0.018 0.000 0.866 104 R HN 0.269 nan 8.270 nan 0.000 0.449 105 M N -0.617 119.027 119.600 0.073 0.000 2.628 105 M HA 0.127 4.609 4.480 0.004 0.000 0.232 105 M C 0.699 177.064 176.300 0.109 0.000 1.128 105 M CA 0.615 55.986 55.300 0.117 0.000 1.040 105 M CB 0.898 33.612 32.600 0.191 0.000 1.608 105 M HN 0.432 nan 8.290 nan 0.000 0.507 106 G N 0.716 109.509 108.800 -0.012 0.000 2.132 106 G HA2 -0.262 3.701 3.960 0.004 0.000 0.228 106 G HA3 -0.262 3.701 3.960 0.004 0.000 0.228 106 G C -0.229 174.422 174.900 -0.416 0.000 1.000 106 G CA -0.457 44.494 45.100 -0.247 0.000 0.693 106 G HN 0.465 nan 8.290 nan 0.000 0.515 107 F N 2.152 122.164 119.950 0.103 0.000 2.584 107 F HA 0.400 4.930 4.527 0.004 0.000 0.328 107 F C 1.059 176.950 175.800 0.151 0.000 1.407 107 F CA -0.157 57.957 58.000 0.190 0.000 1.145 107 F CB 0.698 39.766 39.000 0.113 0.000 1.440 107 F HN 0.226 nan 8.300 nan 0.000 0.580 108 T N -3.151 111.556 114.554 0.255 0.000 2.882 108 T HA -0.043 4.309 4.350 0.004 0.000 0.287 108 T C 1.304 176.182 174.700 0.298 0.000 1.014 108 T CA -0.633 61.606 62.100 0.232 0.000 1.049 108 T CB 1.121 70.080 68.868 0.152 0.000 1.001 108 T HN 0.651 nan 8.240 nan 0.000 0.525 109 W N 1.431 122.783 121.300 0.087 0.000 2.305 109 W HA -0.275 4.388 4.660 0.004 0.000 0.308 109 W C 1.457 178.020 176.519 0.074 0.000 1.226 109 W CA 1.822 59.207 57.345 0.067 0.000 1.253 109 W CB -0.114 29.372 29.460 0.044 0.000 1.146 109 W HN 0.822 nan 8.180 nan 0.000 0.507 110 E N -0.273 119.923 120.200 -0.006 0.000 2.058 110 E HA -0.284 4.068 4.350 0.004 0.000 0.194 110 E C 1.766 178.312 176.600 -0.090 0.000 0.997 110 E CA 2.063 58.380 56.400 -0.139 0.000 0.801 110 E CB -1.218 28.483 29.700 0.000 0.000 0.746 110 E HN 0.405 nan 8.360 nan 0.000 0.450 111 Y N 0.518 120.757 120.300 -0.103 0.000 2.242 111 Y HA -0.078 4.474 4.550 0.004 0.000 0.291 111 Y C 1.843 177.704 175.900 -0.065 0.000 1.137 111 Y CA 0.986 59.034 58.100 -0.087 0.000 1.181 111 Y CB -0.253 38.154 38.460 -0.089 0.000 0.989 111 Y HN -0.001 nan 8.280 nan 0.000 0.527 112 I N 0.016 120.521 120.570 -0.108 0.000 2.264 112 I HA -0.372 3.800 4.170 0.004 0.000 0.248 112 I C 2.337 178.272 176.117 -0.304 0.000 1.111 112 I CA 1.578 62.790 61.300 -0.147 0.000 1.382 112 I CB -0.392 37.665 38.000 0.096 0.000 1.060 112 I HN 0.311 nan 8.210 nan 0.000 0.418 113 Q N 0.333 119.839 119.800 -0.491 0.000 2.119 113 Q HA -0.215 4.127 4.340 0.004 0.000 0.201 113 Q C 2.082 177.905 176.000 -0.295 0.000 0.972 113 Q CA 1.353 56.856 55.803 -0.501 0.000 0.847 113 Q CB -0.087 28.238 28.738 -0.689 0.000 0.903 113 Q HN 0.563 nan 8.270 nan 0.000 0.433 114 E N 0.683 120.725 120.200 -0.263 0.000 2.058 114 E HA -0.198 4.155 4.350 0.004 0.000 0.194 114 E C 2.037 178.517 176.600 -0.200 0.000 0.997 114 E CA 1.061 57.349 56.400 -0.188 0.000 0.801 114 E CB -0.140 29.483 29.700 -0.128 0.000 0.746 114 E HN 0.296 nan 8.360 nan 0.000 0.450 115 L N 0.163 121.210 121.223 -0.294 0.000 2.056 115 L HA -0.082 4.260 4.340 0.004 0.000 0.207 115 L C 1.081 177.873 176.870 -0.131 0.000 1.078 115 L CA 0.604 55.309 54.840 -0.226 0.000 0.749 115 L CB -0.104 41.790 42.059 -0.274 0.000 0.901 115 L HN 0.070 nan 8.230 nan 0.000 0.433 116 N N -1.092 117.529 118.700 -0.131 0.000 2.621 116 N HA 0.162 4.904 4.740 0.004 0.000 0.271 116 N C -2.279 173.176 175.510 -0.092 0.000 1.181 116 N CA -1.440 51.560 53.050 -0.082 0.000 0.805 116 N CB 1.484 39.946 38.487 -0.042 0.000 1.351 116 N HN -0.239 nan 8.380 nan 0.000 0.539 117 P HA 0.027 nan 4.420 nan 0.000 0.239 117 P C 0.647 177.930 177.300 -0.029 0.000 1.184 117 P CA 0.609 63.659 63.100 -0.084 0.000 0.760 117 P CB 0.502 32.159 31.700 -0.071 0.000 0.884 118 R N -0.859 119.632 120.500 -0.014 0.000 2.265 118 R HA 0.161 4.503 4.340 0.004 0.000 0.194 118 R C 0.757 177.084 176.300 0.045 0.000 0.931 118 R CA -0.084 56.020 56.100 0.007 0.000 1.032 118 R CB 0.037 30.329 30.300 -0.013 0.000 0.980 118 R HN 0.090 nan 8.270 nan 0.000 0.497 119 V N 1.884 121.837 119.914 0.065 0.000 2.775 119 V HA 0.192 4.314 4.120 0.004 0.000 0.299 119 V C -0.051 176.169 176.094 0.210 0.000 1.062 119 V CA -0.177 62.188 62.300 0.109 0.000 1.063 119 V CB 0.993 32.876 31.823 0.100 0.000 0.994 119 V HN 0.029 nan 8.190 nan 0.000 0.483 120 I N 6.447 127.109 120.570 0.153 0.000 2.336 120 I HA 0.341 4.513 4.170 0.004 0.000 0.292 120 I C -0.583 175.589 176.117 0.091 0.000 0.991 120 I CA -0.487 60.885 61.300 0.120 0.000 1.227 120 I CB 1.627 39.655 38.000 0.047 0.000 1.366 120 I HN 0.442 nan 8.210 nan 0.000 0.466 121 L N 7.576 128.797 121.223 -0.004 0.000 2.272 121 L HA 0.762 5.104 4.340 0.004 0.000 0.289 121 L C -0.304 176.476 176.870 -0.149 0.000 1.032 121 L CA -0.072 54.737 54.840 -0.052 0.000 0.810 121 L CB 1.009 43.030 42.059 -0.063 0.000 1.205 121 L HN 0.659 nan 8.230 nan 0.000 0.422 122 A N 3.695 126.470 122.820 -0.075 0.000 2.318 122 A HA 0.863 5.185 4.320 0.004 0.000 0.317 122 A C -0.688 176.855 177.584 -0.068 0.000 1.159 122 A CA -0.460 51.530 52.037 -0.078 0.000 0.799 122 A CB 1.055 20.029 19.000 -0.042 0.000 1.194 122 A HN 0.682 nan 8.150 nan 0.000 0.479 123 S N 0.571 116.224 115.700 -0.078 0.000 2.526 123 S HA 0.628 5.100 4.470 0.004 0.000 0.293 123 S C -0.571 173.997 174.600 -0.054 0.000 1.092 123 S CA -0.558 57.602 58.200 -0.066 0.000 0.980 123 S CB 1.768 64.927 63.200 -0.067 0.000 1.048 123 S HN 0.630 nan 8.310 nan 0.000 0.483 124 V N 3.267 123.152 119.914 -0.049 0.000 2.435 124 V HA 0.536 4.658 4.120 0.004 0.000 0.290 124 V C -0.233 175.833 176.094 -0.047 0.000 1.030 124 V CA -0.581 61.690 62.300 -0.049 0.000 0.881 124 V CB 1.268 33.063 31.823 -0.047 0.000 0.983 124 V HN 0.821 nan 8.190 nan 0.000 0.445 125 K N 2.186 122.551 120.400 -0.058 0.000 2.409 125 K HA 0.665 4.987 4.320 0.004 0.000 0.252 125 K C 1.159 177.698 176.600 -0.102 0.000 1.036 125 K CA -0.312 55.945 56.287 -0.051 0.000 0.871 125 K CB 1.582 34.066 32.500 -0.027 0.000 1.374 125 K HN 0.533 nan 8.250 nan 0.000 0.459 126 G N -0.123 108.615 108.800 -0.102 0.000 2.394 126 G HA2 -0.034 3.929 3.960 0.004 0.000 0.215 126 G HA3 -0.034 3.929 3.960 0.004 0.000 0.215 126 G C -0.355 174.242 174.900 -0.504 0.000 1.165 126 G CA 1.121 46.063 45.100 -0.263 0.000 0.784 126 G HN 0.394 nan 8.290 nan 0.000 0.535 127 Y N -0.810 119.388 120.300 -0.171 0.000 2.570 127 Y HA 0.654 5.205 4.550 0.003 0.000 0.345 127 Y C 0.412 176.212 175.900 -0.166 0.000 1.014 127 Y CA -1.251 56.684 58.100 -0.275 0.000 1.063 127 Y CB 1.714 39.892 38.460 -0.470 0.000 1.272 127 Y HN 0.195 nan 8.280 nan 0.000 0.477 128 A N 1.062 123.906 122.820 0.039 0.000 2.445 128 A HA 0.146 4.468 4.320 0.004 0.000 0.242 128 A C 0.129 177.754 177.584 0.069 0.000 1.075 128 A CA -0.458 51.611 52.037 0.053 0.000 0.777 128 A CB 0.006 19.055 19.000 0.082 0.000 1.013 128 A HN 0.803 nan 8.150 nan 0.000 0.493 129 E N 0.624 120.836 120.200 0.020 0.000 2.493 129 E HA 0.298 4.650 4.350 0.004 0.000 0.255 129 E C 1.196 177.810 176.600 0.023 0.000 0.999 129 E CA 1.105 57.505 56.400 -0.000 0.000 0.934 129 E CB -0.102 29.588 29.700 -0.017 0.000 0.940 129 E HN 1.323 nan 8.360 nan 0.000 0.473 130 G N 3.914 112.724 108.800 0.016 0.000 2.218 130 G HA2 -0.242 3.720 3.960 0.004 0.000 0.216 130 G HA3 -0.242 3.720 3.960 0.004 0.000 0.216 130 G C 0.141 175.063 174.900 0.036 0.000 0.994 130 G CA 0.086 45.198 45.100 0.019 0.000 0.637 130 G HN 0.742 nan 8.290 nan 0.000 0.505 131 H N 1.189 120.241 119.070 -0.030 0.000 2.707 131 H HA 0.560 5.118 4.556 0.003 0.000 0.359 131 H C 1.784 177.066 175.328 -0.076 0.000 1.113 131 H CA 0.730 56.761 56.048 -0.029 0.000 1.422 131 H CB 1.443 31.217 29.762 0.019 0.000 1.443 131 H HN 0.293 nan 8.280 nan 0.000 0.591 132 A N 4.288 127.080 122.820 -0.046 0.000 1.908 132 A HA -0.224 4.098 4.320 0.004 0.000 0.218 132 A C 1.545 179.147 177.584 0.031 0.000 1.181 132 A CA 1.563 53.598 52.037 -0.004 0.000 0.627 132 A CB -0.158 18.798 19.000 -0.074 0.000 0.818 132 A HN 0.746 nan 8.150 nan 0.000 0.445 133 N N -0.160 118.575 118.700 0.060 0.000 2.362 133 N HA 0.055 4.797 4.740 0.004 0.000 0.211 133 N C 1.010 176.319 175.510 -0.333 0.000 1.170 133 N CA 0.369 53.182 53.050 -0.396 0.000 0.828 133 N CB 0.057 37.770 38.487 -1.290 0.000 1.034 133 N HN 0.716 nan 8.380 nan 0.000 0.475 134 E N 0.259 120.384 120.200 -0.126 0.000 2.114 134 E HA -0.228 4.124 4.350 0.004 0.000 0.199 134 E C 0.594 177.100 176.600 -0.156 0.000 1.008 134 E CA 1.272 57.584 56.400 -0.147 0.000 0.810 134 E CB 0.086 29.607 29.700 -0.300 0.000 0.739 134 E HN 0.481 nan 8.360 nan 0.000 0.456 135 H N -0.687 118.393 119.070 0.018 0.000 2.539 135 H HA 0.134 4.692 4.556 0.003 0.000 0.267 135 H C 0.244 175.598 175.328 0.043 0.000 0.982 135 H CA 0.207 56.274 56.048 0.031 0.000 1.146 135 H CB 0.046 29.818 29.762 0.017 0.000 1.382 135 H HN 0.141 nan 8.280 nan 0.000 0.577 136 L N 1.451 122.760 121.223 0.143 0.000 2.371 136 L HA 0.183 4.525 4.340 0.004 0.000 0.272 136 L C 0.453 177.409 176.870 0.144 0.000 1.124 136 L CA -0.415 54.509 54.840 0.141 0.000 0.816 136 L CB 0.905 43.043 42.059 0.131 0.000 1.129 136 L HN -0.185 nan 8.230 nan 0.000 0.448 137 K N 1.729 122.189 120.400 0.101 0.000 2.249 137 K HA 0.471 4.793 4.320 0.004 0.000 0.280 137 K C -0.675 175.939 176.600 0.024 0.000 1.033 137 K CA -0.147 56.162 56.287 0.037 0.000 0.946 137 K CB 1.552 34.071 32.500 0.031 0.000 1.005 137 K HN 0.398 nan 8.250 nan 0.000 0.469 138 V N 2.656 122.518 119.914 -0.087 0.000 2.851 138 V HA 0.520 4.642 4.120 0.004 0.000 0.307 138 V C -1.786 174.180 176.094 -0.214 0.000 1.129 138 V CA -0.629 61.627 62.300 -0.074 0.000 0.932 138 V CB 1.098 32.881 31.823 -0.066 0.000 1.024 138 V HN 0.686 nan 8.190 nan 0.000 0.426 139 Y N 2.107 122.402 120.300 -0.010 0.000 2.596 139 Y HA 0.568 5.120 4.550 0.003 0.000 0.326 139 Y C 1.529 177.410 175.900 -0.032 0.000 1.167 139 Y CA 0.422 58.512 58.100 -0.018 0.000 1.246 139 Y CB 1.471 39.922 38.460 -0.015 0.000 1.347 139 Y HN 0.914 nan 8.280 nan 0.000 0.515 140 E N 0.919 121.233 120.200 0.190 0.000 2.119 140 E HA -0.335 4.017 4.350 0.004 0.000 0.221 140 E C 1.274 177.900 176.600 0.043 0.000 1.062 140 E CA 2.680 59.130 56.400 0.083 0.000 0.894 140 E CB -0.256 29.491 29.700 0.078 0.000 0.785 140 E HN 0.695 nan 8.360 nan 0.000 0.472 141 N N -0.740 117.989 118.700 0.048 0.000 2.331 141 N HA -0.067 4.675 4.740 0.004 0.000 0.180 141 N C 1.801 177.326 175.510 0.025 0.000 1.019 141 N CA 1.125 54.188 53.050 0.023 0.000 0.881 141 N CB -0.186 38.306 38.487 0.009 0.000 0.972 141 N HN 0.107 nan 8.380 nan 0.000 0.435 142 V N 1.268 121.210 119.914 0.045 0.000 2.407 142 V HA -0.161 3.962 4.120 0.004 0.000 0.248 142 V C 2.341 178.430 176.094 -0.008 0.000 1.055 142 V CA 1.754 64.079 62.300 0.042 0.000 1.049 142 V CB -0.881 30.988 31.823 0.076 0.000 0.662 142 V HN 0.278 nan 8.190 nan 0.000 0.455 143 A N -0.868 121.923 122.820 -0.049 0.000 1.898 143 A HA -0.242 4.080 4.320 0.004 0.000 0.216 143 A C 2.181 179.716 177.584 -0.082 0.000 1.181 143 A CA 1.612 53.575 52.037 -0.124 0.000 0.620 143 A CB -0.436 18.482 19.000 -0.137 0.000 0.819 143 A HN 0.601 nan 8.150 nan 0.000 0.442 144 Q N -0.889 118.888 119.800 -0.039 0.000 2.135 144 Q HA -0.210 4.132 4.340 0.004 0.000 0.204 144 Q C 2.317 178.312 176.000 -0.009 0.000 0.981 144 Q CA 1.700 57.489 55.803 -0.023 0.000 0.856 144 Q CB -0.487 28.245 28.738 -0.010 0.000 0.902 144 Q HN 0.762 nan 8.270 nan 0.000 0.425 145 C N 0.376 119.678 119.300 0.003 0.000 2.446 145 C HA -0.108 4.354 4.460 0.004 0.000 0.277 145 C C 3.177 178.185 174.990 0.031 0.000 1.275 145 C CA 1.188 60.220 59.018 0.023 0.000 1.727 145 C CB -1.004 26.757 27.740 0.036 0.000 2.010 145 C HN 0.662 nan 8.230 nan 0.000 0.486 146 S N 0.668 116.376 115.700 0.014 0.000 2.406 146 S HA -0.000 4.472 4.470 0.004 0.000 0.228 146 S C 1.723 176.335 174.600 0.020 0.000 1.020 146 S CA 1.570 59.792 58.200 0.037 0.000 0.965 146 S CB -0.518 62.655 63.200 -0.045 0.000 0.798 146 S HN 0.603 nan 8.310 nan 0.000 0.488 147 G N -0.579 108.210 108.800 -0.019 0.000 3.189 147 G HA2 0.479 4.441 3.960 0.004 0.000 0.225 147 G HA3 0.479 4.441 3.960 0.004 0.000 0.225 147 G C 0.968 175.871 174.900 0.006 0.000 1.159 147 G CA -0.003 45.086 45.100 -0.019 0.000 0.763 147 G HN 1.325 nan 8.290 nan 0.000 0.549 148 G N -0.732 108.080 108.800 0.020 0.000 2.194 148 G HA2 -0.080 3.882 3.960 0.004 0.000 0.236 148 G HA3 -0.080 3.882 3.960 0.004 0.000 0.236 148 G C 1.407 176.325 174.900 0.030 0.000 0.987 148 G CA 0.948 46.068 45.100 0.032 0.000 0.635 148 G HN 1.072 nan 8.290 nan 0.000 0.520 149 A N 0.623 123.452 122.820 0.016 0.000 1.873 149 A HA 0.466 4.788 4.320 0.004 0.000 0.215 149 A C 2.820 180.414 177.584 0.017 0.000 1.186 149 A CA 2.792 54.836 52.037 0.012 0.000 0.616 149 A CB -0.880 18.119 19.000 -0.001 0.000 0.823 149 A HN 1.752 nan 8.150 nan 0.000 0.442 150 A N -0.104 122.727 122.820 0.018 0.000 1.898 150 A HA 0.187 4.509 4.320 0.004 0.000 0.216 150 A C 2.489 180.094 177.584 0.035 0.000 1.181 150 A CA 1.978 54.028 52.037 0.022 0.000 0.620 150 A CB -1.018 17.995 19.000 0.021 0.000 0.819 150 A HN 1.077 nan 8.150 nan 0.000 0.442 151 A N -0.403 122.444 122.820 0.044 0.000 1.978 151 A HA -0.088 4.234 4.320 0.004 0.000 0.220 151 A C 2.148 179.777 177.584 0.075 0.000 1.170 151 A CA 2.322 54.395 52.037 0.059 0.000 0.636 151 A CB -1.001 18.035 19.000 0.060 0.000 0.810 151 A HN 0.859 nan 8.150 nan 0.000 0.448 152 T N -4.238 110.358 114.554 0.070 0.000 3.134 152 T HA 0.312 4.664 4.350 0.004 0.000 0.260 152 T C 0.188 174.923 174.700 0.059 0.000 1.027 152 T CA 0.289 62.446 62.100 0.094 0.000 0.913 152 T CB -0.017 68.915 68.868 0.106 0.000 1.046 152 T HN 0.097 nan 8.240 nan 0.000 0.553 153 T N 1.593 116.164 114.554 0.028 0.000 2.807 153 T HA 0.702 5.054 4.350 0.004 0.000 0.279 153 T C 0.434 175.123 174.700 -0.019 0.000 0.993 153 T CA 0.194 62.286 62.100 -0.015 0.000 0.970 153 T CB 1.284 70.142 68.868 -0.016 0.000 0.950 153 T HN 0.787 nan 8.240 nan 0.000 0.441 154 G N 2.400 111.153 108.800 -0.078 0.000 2.384 154 G HA2 0.072 4.034 3.960 0.004 0.000 0.204 154 G HA3 0.072 4.034 3.960 0.004 0.000 0.204 154 G C -1.608 173.185 174.900 -0.179 0.000 1.237 154 G CA -0.950 44.127 45.100 -0.037 0.000 1.060 154 G HN 0.546 nan 8.290 nan 0.000 0.514 155 F N 0.131 119.984 119.950 -0.162 0.000 2.556 155 F HA 0.570 5.098 4.527 0.002 0.000 0.327 155 F C 1.371 177.031 175.800 -0.233 0.000 1.059 155 F CA 0.053 57.832 58.000 -0.368 0.000 0.953 155 F CB 1.358 39.946 39.000 -0.687 0.000 1.227 155 F HN 0.746 nan 8.300 nan 0.000 0.478 156 W N -0.276 121.188 121.300 0.273 0.000 2.421 156 W HA -0.035 4.627 4.660 0.003 0.000 0.270 156 W C 0.793 177.396 176.519 0.140 0.000 1.233 156 W CA 0.927 58.369 57.345 0.162 0.000 1.226 156 W CB -0.758 28.779 29.460 0.128 0.000 1.121 156 W HN 0.390 nan 8.180 nan 0.000 0.579 157 D N -0.456 119.869 120.400 -0.125 0.000 2.462 157 D HA 0.325 4.967 4.640 0.004 0.000 0.221 157 D C 0.733 177.012 176.300 -0.035 0.000 1.173 157 D CA 0.065 54.061 54.000 -0.006 0.000 0.831 157 D CB -0.199 40.591 40.800 -0.016 0.000 1.001 157 D HN 0.156 nan 8.370 nan 0.000 0.499 158 G N 0.301 109.090 108.800 -0.018 0.000 3.105 158 G HA2 0.633 4.596 3.960 0.004 0.000 0.277 158 G HA3 0.633 4.596 3.960 0.004 0.000 0.277 158 G C -2.968 171.949 174.900 0.028 0.000 1.375 158 G CA -1.350 43.746 45.100 -0.007 0.000 0.962 158 G HN -0.043 nan 8.290 nan 0.000 0.541 159 P HA 0.414 nan 4.420 nan 0.000 0.280 159 P C -2.822 174.500 177.300 0.037 0.000 1.272 159 P CA -1.652 61.466 63.100 0.030 0.000 0.819 159 P CB 0.707 32.418 31.700 0.018 0.000 1.122 160 P HA 0.047 nan 4.420 nan 0.000 0.263 160 P C -0.439 176.875 177.300 0.024 0.000 1.175 160 P CA 0.979 64.101 63.100 0.036 0.000 0.761 160 P CB -0.127 31.594 31.700 0.035 0.000 0.794 161 T N 2.095 116.660 114.554 0.019 0.000 2.848 161 T HA 0.402 4.754 4.350 0.004 0.000 0.285 161 T C -0.001 174.700 174.700 0.001 0.000 0.995 161 T CA -0.667 61.439 62.100 0.009 0.000 0.970 161 T CB 0.994 69.869 68.868 0.012 0.000 0.976 161 T HN 0.274 nan 8.240 nan 0.000 0.441 162 V N 1.842 121.753 119.914 -0.004 0.000 2.881 162 V HA 0.630 4.752 4.120 0.004 0.000 0.303 162 V C 0.196 176.281 176.094 -0.015 0.000 1.070 162 V CA -0.457 61.838 62.300 -0.008 0.000 1.074 162 V CB 0.916 32.733 31.823 -0.010 0.000 1.012 162 V HN 0.839 nan 8.190 nan 0.000 0.482 163 S N 3.096 118.786 115.700 -0.017 0.000 2.554 163 S HA 0.520 4.992 4.470 0.004 0.000 0.278 163 S C 1.283 175.871 174.600 -0.021 0.000 1.242 163 S CA 0.068 58.254 58.200 -0.024 0.000 1.051 163 S CB 1.365 64.550 63.200 -0.024 0.000 0.986 163 S HN 1.252 nan 8.310 nan 0.000 0.502 164 G N 1.559 110.344 108.800 -0.026 0.000 2.443 164 G HA2 0.125 4.087 3.960 0.004 0.000 0.219 164 G HA3 0.125 4.087 3.960 0.004 0.000 0.219 164 G C 0.563 175.456 174.900 -0.013 0.000 1.131 164 G CA 0.473 45.559 45.100 -0.023 0.000 0.775 164 G HN 0.932 nan 8.290 nan 0.000 0.547 165 A N 0.176 122.989 122.820 -0.012 0.000 2.445 165 A HA 0.610 4.933 4.320 0.004 0.000 0.242 165 A C 0.829 178.422 177.584 0.014 0.000 1.075 165 A CA 0.382 52.419 52.037 0.002 0.000 0.777 165 A CB 0.454 19.450 19.000 -0.006 0.000 1.013 165 A HN 0.966 nan 8.150 nan 0.000 0.493 166 A N 2.786 125.629 122.820 0.037 0.000 3.056 166 A HA 0.447 4.769 4.320 0.004 0.000 0.274 166 A C 0.980 178.589 177.584 0.043 0.000 1.661 166 A CA -0.402 51.666 52.037 0.051 0.000 1.363 166 A CB -0.809 18.250 19.000 0.098 0.000 1.139 166 A HN 0.850 nan 8.150 nan 0.000 0.598 167 L N 0.897 122.132 121.223 0.019 0.000 2.083 167 L HA -0.140 4.202 4.340 0.004 0.000 0.209 167 L C 2.601 179.462 176.870 -0.014 0.000 1.083 167 L CA 1.597 56.440 54.840 0.005 0.000 0.752 167 L CB -0.279 41.775 42.059 -0.009 0.000 0.899 167 L HN 0.673 nan 8.230 nan 0.000 0.433 168 G N -1.175 107.616 108.800 -0.014 0.000 2.411 168 G HA2 -0.093 3.869 3.960 0.004 0.000 0.213 168 G HA3 -0.093 3.869 3.960 0.004 0.000 0.213 168 G C 1.477 176.365 174.900 -0.020 0.000 1.166 168 G CA 0.047 45.124 45.100 -0.038 0.000 0.802 168 G HN 0.187 nan 8.290 nan 0.000 0.533 169 E N 0.765 120.978 120.200 0.023 0.000 2.045 169 E HA 0.054 4.406 4.350 0.004 0.000 0.195 169 E C 2.853 179.499 176.600 0.077 0.000 0.953 169 E CA 0.520 56.945 56.400 0.041 0.000 0.859 169 E CB -0.668 29.072 29.700 0.066 0.000 0.854 169 E HN 0.186 nan 8.360 nan 0.000 0.471 170 S N 1.808 117.587 115.700 0.133 0.000 2.383 170 S HA -0.179 4.293 4.470 0.004 0.000 0.229 170 S C 1.776 176.452 174.600 0.126 0.000 1.030 170 S CA 1.468 59.770 58.200 0.169 0.000 1.002 170 S CB -0.358 62.967 63.200 0.208 0.000 0.829 170 S HN 0.233 nan 8.310 nan 0.000 0.467 171 N N 1.400 120.164 118.700 0.107 0.000 2.120 171 N HA -0.073 4.669 4.740 0.004 0.000 0.188 171 N C 1.619 177.240 175.510 0.184 0.000 1.024 171 N CA 1.853 54.988 53.050 0.142 0.000 0.852 171 N CB -0.440 38.102 38.487 0.091 0.000 1.003 171 N HN 0.195 nan 8.380 nan 0.000 0.424 172 S N -0.985 114.752 115.700 0.063 0.000 2.368 172 S HA -0.018 4.454 4.470 0.004 0.000 0.225 172 S C 1.906 176.556 174.600 0.085 0.000 1.030 172 S CA 1.160 59.374 58.200 0.023 0.000 0.999 172 S CB -0.913 62.263 63.200 -0.040 0.000 0.844 172 S HN 0.647 nan 8.310 nan 0.000 0.459 173 G N 1.543 110.393 108.800 0.084 0.000 2.408 173 G HA2 -0.152 3.810 3.960 0.004 0.000 0.217 173 G HA3 -0.152 3.810 3.960 0.004 0.000 0.217 173 G C 1.341 176.297 174.900 0.094 0.000 1.150 173 G CA 0.713 45.860 45.100 0.078 0.000 0.776 173 G HN 0.298 nan 8.290 nan 0.000 0.542 174 M N 0.221 119.895 119.600 0.123 0.000 2.132 174 M HA 0.021 4.504 4.480 0.004 0.000 0.263 174 M C 2.178 178.522 176.300 0.074 0.000 1.065 174 M CA 1.114 56.479 55.300 0.109 0.000 1.122 174 M CB -1.316 31.350 32.600 0.109 0.000 1.365 174 M HN 0.288 nan 8.290 nan 0.000 0.411 175 H N -0.199 118.889 119.070 0.030 0.000 2.387 175 H HA -0.098 4.460 4.556 0.004 0.000 0.299 175 H C 1.868 177.198 175.328 0.002 0.000 1.090 175 H CA 1.439 57.495 56.048 0.014 0.000 1.332 175 H CB -0.270 29.493 29.762 0.002 0.000 1.386 175 H HN 0.154 nan 8.280 nan 0.000 0.516 176 L N -0.089 121.206 121.223 0.119 0.000 2.131 176 L HA -0.135 4.208 4.340 0.004 0.000 0.210 176 L C 2.304 179.189 176.870 0.024 0.000 1.092 176 L CA 1.421 56.291 54.840 0.049 0.000 0.759 176 L CB -0.452 41.623 42.059 0.026 0.000 0.903 176 L HN 0.323 nan 8.230 nan 0.000 0.435 177 M N -1.235 118.382 119.600 0.029 0.000 2.117 177 M HA -0.231 4.251 4.480 0.004 0.000 0.262 177 M C 2.182 178.475 176.300 -0.012 0.000 1.065 177 M CA 1.873 57.179 55.300 0.011 0.000 1.114 177 M CB -0.152 32.466 32.600 0.031 0.000 1.361 177 M HN 0.291 nan 8.290 nan 0.000 0.408 178 I N -0.096 120.463 120.570 -0.019 0.000 2.151 178 I HA -0.258 3.914 4.170 0.004 0.000 0.243 178 I C 2.494 178.597 176.117 -0.023 0.000 1.080 178 I CA 1.538 62.815 61.300 -0.038 0.000 1.339 178 I CB -1.103 36.862 38.000 -0.059 0.000 1.039 178 I HN 0.475 nan 8.210 nan 0.000 0.409 179 G N 1.037 109.833 108.800 -0.007 0.000 2.446 179 G HA2 -0.216 3.746 3.960 0.004 0.000 0.217 179 G HA3 -0.216 3.746 3.960 0.004 0.000 0.217 179 G C 1.692 176.581 174.900 -0.017 0.000 1.168 179 G CA 0.752 45.847 45.100 -0.009 0.000 0.771 179 G HN 0.329 nan 8.290 nan 0.000 0.551 180 I N 0.240 120.800 120.570 -0.016 0.000 2.179 180 I HA -0.109 4.064 4.170 0.004 0.000 0.242 180 I C 2.697 178.807 176.117 -0.012 0.000 1.088 180 I CA 0.685 61.976 61.300 -0.016 0.000 1.357 180 I CB -0.165 37.827 38.000 -0.013 0.000 1.051 180 I HN 0.118 nan 8.210 nan 0.000 0.409 181 L N 0.297 121.507 121.223 -0.021 0.000 2.141 181 L HA -0.159 4.184 4.340 0.004 0.000 0.209 181 L C 2.788 179.648 176.870 -0.016 0.000 1.094 181 L CA 1.093 55.918 54.840 -0.026 0.000 0.763 181 L CB -0.625 41.404 42.059 -0.050 0.000 0.908 181 L HN 0.230 nan 8.230 nan 0.000 0.437 182 A N 0.036 122.846 122.820 -0.017 0.000 1.933 182 A HA -0.147 4.176 4.320 0.004 0.000 0.218 182 A C 2.508 180.095 177.584 0.005 0.000 1.175 182 A CA 1.629 53.660 52.037 -0.009 0.000 0.628 182 A CB -0.613 18.381 19.000 -0.012 0.000 0.814 182 A HN 0.386 nan 8.150 nan 0.000 0.444 183 A N -0.495 122.327 122.820 0.004 0.000 1.969 183 A HA 0.052 4.374 4.320 0.004 0.000 0.218 183 A C 2.091 179.697 177.584 0.037 0.000 1.169 183 A CA 1.280 53.325 52.037 0.014 0.000 0.635 183 A CB -0.493 18.506 19.000 -0.001 0.000 0.810 183 A HN 0.463 nan 8.150 nan 0.000 0.445 184 L N -0.604 120.644 121.223 0.042 0.000 2.201 184 L HA -0.113 4.230 4.340 0.004 0.000 0.212 184 L C 2.381 179.351 176.870 0.166 0.000 1.105 184 L CA 0.874 55.762 54.840 0.081 0.000 0.775 184 L CB -0.285 41.814 42.059 0.066 0.000 0.913 184 L HN 0.329 nan 8.230 nan 0.000 0.440 185 E N 0.039 120.297 120.200 0.097 0.000 2.158 185 E HA -0.083 4.270 4.350 0.004 0.000 0.191 185 E C 2.298 178.953 176.600 0.091 0.000 0.982 185 E CA 0.821 57.270 56.400 0.083 0.000 0.823 185 E CB 0.046 29.745 29.700 -0.001 0.000 0.766 185 E HN 0.511 nan 8.360 nan 0.000 0.468 186 I N 0.872 121.481 120.570 0.065 0.000 2.208 186 I HA -0.274 3.898 4.170 0.004 0.000 0.245 186 I C 2.766 178.925 176.117 0.070 0.000 1.097 186 I CA 1.111 62.445 61.300 0.056 0.000 1.363 186 I CB -0.211 37.815 38.000 0.043 0.000 1.051 186 I HN 0.017 nan 8.210 nan 0.000 0.413 187 R N 0.028 120.571 120.500 0.073 0.000 2.115 187 R HA -0.183 4.160 4.340 0.004 0.000 0.230 187 R C 2.299 178.598 176.300 -0.001 0.000 1.111 187 R CA 1.393 57.511 56.100 0.030 0.000 0.976 187 R CB -0.215 30.088 30.300 0.005 0.000 0.870 187 R HN 0.379 nan 8.270 nan 0.000 0.445 188 H N 0.048 119.118 119.070 0.000 0.000 2.390 188 H HA -0.103 4.455 4.556 0.004 0.000 0.298 188 H C 1.752 177.080 175.328 -0.000 0.000 1.106 188 H CA 2.114 58.160 56.048 -0.003 0.000 1.297 188 H CB 0.235 29.991 29.762 -0.009 0.000 1.375 188 H HN 0.167 nan 8.280 nan 0.000 0.509 189 K N -0.876 119.591 120.400 0.111 0.000 2.211 189 K HA 0.005 4.327 4.320 0.004 0.000 0.201 189 K C 1.806 178.428 176.600 0.037 0.000 1.052 189 K CA 1.539 57.864 56.287 0.063 0.000 0.973 189 K CB 0.387 32.918 32.500 0.052 0.000 0.766 189 K HN 0.411 nan 8.250 nan 0.000 0.466 190 T N -3.337 111.236 114.554 0.032 0.000 3.001 190 T HA 0.171 4.523 4.350 0.004 0.000 0.251 190 T C 1.392 176.098 174.700 0.010 0.000 1.040 190 T CA 0.456 62.570 62.100 0.022 0.000 0.985 190 T CB 0.594 69.481 68.868 0.031 0.000 1.011 190 T HN 0.270 nan 8.240 nan 0.000 0.509 191 G N 2.139 110.937 108.800 -0.004 0.000 2.212 191 G HA2 -0.245 3.718 3.960 0.004 0.000 0.267 191 G HA3 -0.245 3.718 3.960 0.004 0.000 0.267 191 G C 0.021 174.916 174.900 -0.008 0.000 1.002 191 G CA 0.143 45.230 45.100 -0.022 0.000 0.729 191 G HN 0.641 nan 8.290 nan 0.000 0.517 192 R N -0.372 120.136 120.500 0.014 0.000 2.750 192 R HA 0.641 4.983 4.340 0.004 0.000 0.281 192 R C 0.624 176.968 176.300 0.074 0.000 0.972 192 R CA -0.109 56.014 56.100 0.037 0.000 0.912 192 R CB 1.386 31.713 30.300 0.045 0.000 1.187 192 R HN 0.347 nan 8.270 nan 0.000 0.464 193 G N 0.714 109.583 108.800 0.115 0.000 2.537 193 G HA2 0.389 4.351 3.960 0.004 0.000 0.273 193 G HA3 0.389 4.351 3.960 0.004 0.000 0.273 193 G C -0.586 174.499 174.900 0.308 0.000 1.189 193 G CA -0.195 45.020 45.100 0.193 0.000 0.881 193 G HN 0.361 nan 8.290 nan 0.000 0.535 194 Q N -0.959 118.977 119.800 0.227 0.000 2.484 194 Q HA 0.335 4.677 4.340 0.004 0.000 0.285 194 Q C -0.760 175.047 176.000 -0.320 0.000 1.097 194 Q CA -0.919 54.949 55.803 0.109 0.000 0.802 194 Q CB 2.806 31.561 28.738 0.029 0.000 1.444 194 Q HN 0.568 nan 8.270 nan 0.000 0.429 195 K N 1.135 121.082 120.400 -0.754 0.000 2.234 195 K HA 0.434 4.756 4.320 0.004 0.000 0.282 195 K C -1.123 175.239 176.600 -0.397 0.000 1.039 195 K CA -0.253 55.501 56.287 -0.889 0.000 0.928 195 K CB 0.701 32.434 32.500 -1.278 0.000 1.039 195 K HN 0.345 nan 8.250 nan 0.000 0.470 196 V N 1.717 121.467 119.914 -0.274 0.000 2.680 196 V HA 0.836 4.958 4.120 0.004 0.000 0.309 196 V C -0.631 175.382 176.094 -0.134 0.000 1.052 196 V CA -1.115 61.091 62.300 -0.157 0.000 0.908 196 V CB 1.359 33.126 31.823 -0.093 0.000 1.001 196 V HN 0.914 nan 8.190 nan 0.000 0.431 197 A N 2.833 125.595 122.820 -0.096 0.000 2.455 197 A HA 0.889 5.211 4.320 0.004 0.000 0.300 197 A C -1.312 176.244 177.584 -0.048 0.000 1.040 197 A CA -0.600 51.391 52.037 -0.076 0.000 0.697 197 A CB 2.143 21.093 19.000 -0.083 0.000 1.265 197 A HN 0.826 nan 8.150 nan 0.000 0.407 198 V N 1.713 121.602 119.914 -0.042 0.000 2.483 198 V HA 0.661 4.783 4.120 0.004 0.000 0.297 198 V C 0.499 176.553 176.094 -0.068 0.000 1.027 198 V CA -0.313 61.963 62.300 -0.040 0.000 0.855 198 V CB 1.467 33.283 31.823 -0.012 0.000 0.995 198 V HN 1.353 nan 8.190 nan 0.000 0.424 199 A N 5.129 127.898 122.820 -0.084 0.000 2.331 199 A HA 0.595 4.918 4.320 0.004 0.000 0.283 199 A C 1.047 178.527 177.584 -0.173 0.000 1.142 199 A CA -0.372 51.590 52.037 -0.124 0.000 0.812 199 A CB 0.570 19.502 19.000 -0.113 0.000 1.074 199 A HN 0.906 nan 8.150 nan 0.000 0.497 200 M N 0.781 120.253 119.600 -0.214 0.000 2.159 200 M HA -0.198 4.284 4.480 0.004 0.000 0.263 200 M C 2.245 178.397 176.300 -0.247 0.000 1.063 200 M CA 1.950 57.120 55.300 -0.218 0.000 1.110 200 M CB -0.272 32.198 32.600 -0.216 0.000 1.374 200 M HN 0.988 nan 8.290 nan 0.000 0.411 201 Q N 0.746 120.347 119.800 -0.331 0.000 2.135 201 Q HA -0.229 4.114 4.340 0.004 0.000 0.204 201 Q C 1.074 176.976 176.000 -0.163 0.000 0.981 201 Q CA 1.839 57.476 55.803 -0.276 0.000 0.856 201 Q CB 0.066 28.592 28.738 -0.354 0.000 0.902 201 Q HN 0.441 nan 8.270 nan 0.000 0.425 202 D N -0.147 120.160 120.400 -0.155 0.000 2.149 202 D HA -0.046 4.596 4.640 0.004 0.000 0.201 202 D C 1.631 177.816 176.300 -0.191 0.000 0.972 202 D CA 1.225 55.155 54.000 -0.117 0.000 0.835 202 D CB -0.172 40.578 40.800 -0.083 0.000 0.966 202 D HN 0.392 nan 8.370 nan 0.000 0.476 203 A N 0.412 123.053 122.820 -0.298 0.000 1.930 203 A HA -0.091 4.231 4.320 0.004 0.000 0.217 203 A C 2.420 179.796 177.584 -0.348 0.000 1.175 203 A CA 0.946 52.636 52.037 -0.578 0.000 0.627 203 A CB -0.655 17.986 19.000 -0.599 0.000 0.815 203 A HN 0.120 nan 8.150 nan 0.000 0.443 204 V N 0.101 119.894 119.914 -0.201 0.000 2.261 204 V HA -0.271 3.852 4.120 0.004 0.000 0.246 204 V C 2.518 178.568 176.094 -0.072 0.000 1.047 204 V CA 1.957 64.191 62.300 -0.111 0.000 1.015 204 V CB -0.795 30.974 31.823 -0.090 0.000 0.642 204 V HN 0.589 nan 8.190 nan 0.000 0.446 205 L N 0.266 121.448 121.223 -0.068 0.000 2.042 205 L HA -0.247 4.095 4.340 0.004 0.000 0.210 205 L C 2.522 179.385 176.870 -0.011 0.000 1.076 205 L CA 2.174 56.998 54.840 -0.026 0.000 0.749 205 L CB -0.594 41.457 42.059 -0.013 0.000 0.893 205 L HN 0.485 nan 8.230 nan 0.000 0.432 206 N N 0.298 118.983 118.700 -0.025 0.000 2.094 206 N HA -0.228 4.515 4.740 0.004 0.000 0.191 206 N C 1.726 177.268 175.510 0.053 0.000 1.023 206 N CA 1.556 54.624 53.050 0.031 0.000 0.857 206 N CB -0.203 38.336 38.487 0.087 0.000 1.013 206 N HN 0.289 nan 8.380 nan 0.000 0.426 207 L N -0.676 120.570 121.223 0.038 0.000 2.313 207 L HA 0.034 4.376 4.340 0.004 0.000 0.214 207 L C 1.172 178.057 176.870 0.025 0.000 1.119 207 L CA 0.363 55.230 54.840 0.045 0.000 0.809 207 L CB 0.038 42.123 42.059 0.043 0.000 0.933 207 L HN 0.038 nan 8.230 nan 0.000 0.449 208 V N -0.421 119.504 119.914 0.018 0.000 3.577 208 V HA 0.007 4.129 4.120 0.004 0.000 0.294 208 V C 2.220 178.332 176.094 0.029 0.000 1.317 208 V CA 0.250 62.564 62.300 0.023 0.000 1.169 208 V CB -0.302 31.532 31.823 0.019 0.000 1.011 208 V HN 0.379 nan 8.190 nan 0.000 0.426 209 R N 0.749 121.266 120.500 0.029 0.000 2.119 209 R HA -0.234 4.108 4.340 0.004 0.000 0.246 209 R C 2.165 178.483 176.300 0.030 0.000 1.146 209 R CA 2.055 58.172 56.100 0.028 0.000 0.962 209 R CB -0.266 30.051 30.300 0.028 0.000 0.863 209 R HN 0.473 nan 8.270 nan 0.000 0.442 210 I N 1.412 122.002 120.570 0.033 0.000 2.264 210 I HA -0.277 3.896 4.170 0.004 0.000 0.248 210 I C 1.514 177.666 176.117 0.060 0.000 1.111 210 I CA 1.673 62.997 61.300 0.040 0.000 1.382 210 I CB -0.009 38.012 38.000 0.036 0.000 1.060 210 I HN 0.065 nan 8.210 nan 0.000 0.418 211 K N -0.295 120.144 120.400 0.065 0.000 2.288 211 K HA -0.017 4.306 4.320 0.004 0.000 0.201 211 K C 1.941 178.574 176.600 0.055 0.000 1.048 211 K CA 0.806 57.142 56.287 0.082 0.000 0.956 211 K CB -0.642 31.910 32.500 0.087 0.000 0.746 211 K HN 0.309 nan 8.250 nan 0.000 0.461 212 L N 1.513 122.759 121.223 0.040 0.000 2.240 212 L HA 0.022 4.364 4.340 0.004 0.000 0.211 212 L C 2.441 179.322 176.870 0.019 0.000 1.106 212 L CA 1.298 56.155 54.840 0.028 0.000 0.793 212 L CB -0.305 41.769 42.059 0.025 0.000 0.927 212 L HN 0.036 nan 8.230 nan 0.000 0.446 213 R N -0.351 120.162 120.500 0.021 0.000 2.070 213 R HA -0.179 4.163 4.340 0.004 0.000 0.233 213 R C 1.712 178.015 176.300 0.005 0.000 1.137 213 R CA 2.049 58.157 56.100 0.012 0.000 0.945 213 R CB -0.422 29.887 30.300 0.016 0.000 0.845 213 R HN 0.365 nan 8.270 nan 0.000 0.430 214 D N 0.294 120.707 120.400 0.022 0.000 2.144 214 D HA -0.188 4.454 4.640 0.004 0.000 0.199 214 D C 1.913 178.190 176.300 -0.039 0.000 0.984 214 D CA 1.162 55.159 54.000 -0.005 0.000 0.834 214 D CB -0.303 40.525 40.800 0.046 0.000 0.955 214 D HN 0.255 nan 8.370 nan 0.000 0.465 215 Q N 0.858 120.652 119.800 -0.009 0.000 2.084 215 Q HA -0.143 4.200 4.340 0.004 0.000 0.202 215 Q C 1.963 177.951 176.000 -0.021 0.000 0.978 215 Q CA 1.540 57.336 55.803 -0.011 0.000 0.844 215 Q CB -0.179 28.565 28.738 0.010 0.000 0.898 215 Q HN 0.352 nan 8.270 nan 0.000 0.426 216 Q N -0.636 119.153 119.800 -0.017 0.000 2.079 216 Q HA -0.088 4.255 4.340 0.004 0.000 0.200 216 Q C 2.219 178.197 176.000 -0.037 0.000 0.974 216 Q CA 1.249 57.039 55.803 -0.021 0.000 0.840 216 Q CB -0.063 28.666 28.738 -0.014 0.000 0.898 216 Q HN 0.319 nan 8.270 nan 0.000 0.430 217 R N 0.255 120.725 120.500 -0.050 0.000 2.091 217 R HA -0.160 4.183 4.340 0.004 0.000 0.238 217 R C 2.266 178.505 176.300 -0.102 0.000 1.136 217 R CA 1.061 57.117 56.100 -0.073 0.000 0.959 217 R CB -0.380 29.870 30.300 -0.085 0.000 0.856 217 R HN 0.158 nan 8.270 nan 0.000 0.437 218 L N 1.569 122.723 121.223 -0.115 0.000 2.046 218 L HA -0.151 4.191 4.340 0.004 0.000 0.208 218 L C 1.621 178.453 176.870 -0.064 0.000 1.077 218 L CA 1.840 56.606 54.840 -0.123 0.000 0.747 218 L CB -0.315 41.687 42.059 -0.095 0.000 0.896 218 L HN 0.125 nan 8.230 nan 0.000 0.432 219 E N -0.888 119.287 120.200 -0.042 0.000 2.106 219 E HA -0.177 4.175 4.350 0.004 0.000 0.192 219 E C 2.269 178.852 176.600 -0.029 0.000 0.984 219 E CA 1.070 57.455 56.400 -0.025 0.000 0.806 219 E CB -0.069 29.622 29.700 -0.016 0.000 0.750 219 E HN 0.485 nan 8.360 nan 0.000 0.458 220 R N -0.136 120.342 120.500 -0.037 0.000 2.093 220 R HA -0.040 4.302 4.340 0.004 0.000 0.224 220 R C 2.326 178.601 176.300 -0.041 0.000 1.101 220 R CA 1.765 57.844 56.100 -0.035 0.000 0.979 220 R CB -0.013 30.265 30.300 -0.036 0.000 0.877 220 R HN 0.242 nan 8.270 nan 0.000 0.441 221 T N -5.076 109.443 114.554 -0.059 0.000 2.959 221 T HA 0.250 4.602 4.350 0.004 0.000 0.254 221 T C 1.375 176.032 174.700 -0.072 0.000 1.003 221 T CA 0.475 62.535 62.100 -0.066 0.000 0.950 221 T CB 1.218 70.037 68.868 -0.083 0.000 1.090 221 T HN 0.329 nan 8.240 nan 0.000 0.503 222 G N 1.378 110.132 108.800 -0.076 0.000 2.176 222 G HA2 -0.191 3.771 3.960 0.004 0.000 0.253 222 G HA3 -0.191 3.771 3.960 0.004 0.000 0.253 222 G C -0.094 174.742 174.900 -0.108 0.000 0.979 222 G CA 0.305 45.373 45.100 -0.053 0.000 0.641 222 G HN 0.860 nan 8.290 nan 0.000 0.530 223 I N -0.176 120.233 120.570 -0.267 0.000 2.841 223 I HA 0.592 4.764 4.170 0.004 0.000 0.298 223 I C -1.123 174.544 176.117 -0.751 0.000 1.304 223 I CA -1.344 59.620 61.300 -0.560 0.000 1.019 223 I CB 1.685 39.525 38.000 -0.267 0.000 1.282 223 I HN -0.032 nan 8.210 nan 0.000 0.432 224 L N 7.488 127.895 121.223 -1.360 0.000 2.356 224 L HA 0.490 4.832 4.340 0.004 0.000 0.264 224 L C 1.016 177.706 176.870 -0.300 0.000 1.029 224 L CA -0.341 54.062 54.840 -0.727 0.000 0.897 224 L CB 1.526 43.076 42.059 -0.849 0.000 1.256 224 L HN 0.789 nan 8.230 nan 0.000 0.444 225 A N 1.969 124.751 122.820 -0.064 0.000 2.121 225 A HA -0.122 4.200 4.320 0.004 0.000 0.218 225 A C 1.956 179.702 177.584 0.270 0.000 1.154 225 A CA 1.273 53.365 52.037 0.092 0.000 0.679 225 A CB -0.154 18.945 19.000 0.165 0.000 0.795 225 A HN 0.790 nan 8.150 nan 0.000 0.458 226 E N -1.208 119.231 120.200 0.399 0.000 2.489 226 E HA -0.020 4.332 4.350 0.004 0.000 0.193 226 E C -0.655 176.145 176.600 0.333 0.000 1.057 226 E CA -0.164 56.492 56.400 0.427 0.000 0.866 226 E CB -0.311 29.588 29.700 0.332 0.000 0.916 226 E HN 0.524 nan 8.360 nan 0.000 0.500 227 Y N 1.040 121.450 120.300 0.182 0.000 2.335 227 Y HA 0.258 4.812 4.550 0.006 0.000 0.323 227 Y C -1.353 174.611 175.900 0.106 0.000 1.224 227 Y CA -2.453 55.778 58.100 0.220 0.000 1.241 227 Y CB 1.149 39.843 38.460 0.390 0.000 1.235 227 Y HN -0.151 nan 8.280 nan 0.000 0.492 228 P HA -0.176 nan 4.420 nan 0.000 0.218 228 P C 0.816 178.020 177.300 -0.160 0.000 1.148 228 P CA 1.573 64.556 63.100 -0.195 0.000 0.822 228 P CB 0.313 31.830 31.700 -0.305 0.000 0.784 229 Q N -0.691 119.029 119.800 -0.133 0.000 2.364 229 Q HA -0.053 4.289 4.340 0.004 0.000 0.209 229 Q C 2.068 178.009 176.000 -0.099 0.000 0.977 229 Q CA 1.515 57.138 55.803 -0.300 0.000 0.885 229 Q CB -0.949 27.394 28.738 -0.659 0.000 0.941 229 Q HN 0.215 nan 8.270 nan 0.000 0.464 230 A N 0.232 123.160 122.820 0.180 0.000 2.119 230 A HA -0.092 4.230 4.320 0.004 0.000 0.216 230 A C 1.012 178.590 177.584 -0.010 0.000 1.152 230 A CA 0.034 52.185 52.037 0.190 0.000 0.708 230 A CB -0.156 18.959 19.000 0.192 0.000 0.805 230 A HN 0.341 nan 8.150 nan 0.000 0.460 231 Q N 1.196 120.946 119.800 -0.084 0.000 2.281 231 Q HA 0.218 4.561 4.340 0.004 0.000 0.267 231 Q C -2.540 173.414 176.000 -0.076 0.000 1.053 231 Q CA -2.194 53.534 55.803 -0.124 0.000 0.905 231 Q CB 0.481 29.098 28.738 -0.202 0.000 1.195 231 Q HN 0.132 nan 8.270 nan 0.000 0.398 232 P HA -0.105 nan 4.420 nan 0.000 0.262 232 P C -1.010 176.270 177.300 -0.033 0.000 1.182 232 P CA 0.539 63.600 63.100 -0.065 0.000 0.761 232 P CB 0.381 32.046 31.700 -0.058 0.000 0.795 233 N N 0.272 118.928 118.700 -0.073 0.000 2.782 233 N HA -0.251 4.491 4.740 0.004 0.000 0.251 233 N C 0.214 175.751 175.510 0.046 0.000 1.101 233 N CA 0.750 53.807 53.050 0.011 0.000 0.764 233 N CB -2.040 36.523 38.487 0.126 0.000 1.122 233 N HN 0.439 nan 8.380 nan 0.000 0.561 234 F N 0.380 120.173 119.950 -0.262 0.000 2.383 234 F HA 0.424 4.953 4.527 0.003 0.000 0.287 234 F C 1.070 176.683 175.800 -0.312 0.000 1.069 234 F CA 0.993 58.886 58.000 -0.178 0.000 1.402 234 F CB 0.158 39.026 39.000 -0.219 0.000 1.116 234 F HN 0.135 nan 8.300 nan 0.000 0.549 235 A N 0.298 122.579 122.820 -0.899 0.000 2.317 235 A HA 0.624 4.946 4.320 0.004 0.000 0.327 235 A C -1.637 175.291 177.584 -1.095 0.000 1.178 235 A CA -0.263 51.187 52.037 -0.980 0.000 0.817 235 A CB 0.147 18.434 19.000 -1.188 0.000 1.189 235 A HN 0.225 nan 8.150 nan 0.000 0.489 236 F N 0.848 120.792 119.950 -0.010 0.000 2.588 236 F HA 0.406 4.935 4.527 0.002 0.000 0.310 236 F C 0.248 176.183 175.800 0.226 0.000 1.082 236 F CA -0.874 57.167 58.000 0.068 0.000 0.929 236 F CB 1.801 40.812 39.000 0.018 0.000 1.254 236 F HN 0.737 nan 8.300 nan 0.000 0.455 237 D N 0.608 121.191 120.400 0.305 0.000 2.414 237 D HA 0.162 4.805 4.640 0.004 0.000 0.259 237 D C 1.030 177.439 176.300 0.182 0.000 1.269 237 D CA -0.363 53.781 54.000 0.239 0.000 1.028 237 D CB 0.565 41.459 40.800 0.157 0.000 1.093 237 D HN 0.559 nan 8.370 nan 0.000 0.545 238 R N -1.305 119.264 120.500 0.115 0.000 2.189 238 R HA -0.101 4.241 4.340 0.004 0.000 0.223 238 R C 0.602 176.935 176.300 0.055 0.000 1.092 238 R CA 1.211 57.352 56.100 0.068 0.000 0.989 238 R CB -0.096 30.228 30.300 0.041 0.000 0.876 238 R HN 0.495 nan 8.270 nan 0.000 0.457 239 D N -1.495 118.943 120.400 0.064 0.000 2.342 239 D HA 0.094 4.736 4.640 0.004 0.000 0.221 239 D C 0.609 176.939 176.300 0.050 0.000 1.101 239 D CA 0.684 54.711 54.000 0.046 0.000 0.837 239 D CB 0.518 41.343 40.800 0.041 0.000 0.938 239 D HN 0.306 nan 8.370 nan 0.000 0.508 240 G N 0.541 109.390 108.800 0.081 0.000 2.159 240 G HA2 -0.285 3.677 3.960 0.004 0.000 0.256 240 G HA3 -0.285 3.677 3.960 0.004 0.000 0.256 240 G C 0.076 175.081 174.900 0.175 0.000 0.977 240 G CA -0.191 44.953 45.100 0.074 0.000 0.652 240 G HN 0.328 nan 8.290 nan 0.000 0.531 241 N N 2.022 120.827 118.700 0.176 0.000 2.513 241 N HA 0.341 5.083 4.740 0.004 0.000 0.268 241 N C -2.289 173.357 175.510 0.228 0.000 1.180 241 N CA -0.733 52.417 53.050 0.167 0.000 0.948 241 N CB 1.172 39.714 38.487 0.092 0.000 1.083 241 N HN 0.238 nan 8.380 nan 0.000 0.455 242 P HA 0.167 nan 4.420 nan 0.000 0.275 242 P C -0.598 176.594 177.300 -0.179 0.000 1.227 242 P CA -0.027 63.038 63.100 -0.059 0.000 0.781 242 P CB 0.871 32.571 31.700 -0.001 0.000 0.906 243 L N 2.683 123.685 121.223 -0.369 0.000 2.316 243 L HA 0.380 4.722 4.340 0.004 0.000 0.280 243 L C 0.756 177.399 176.870 -0.378 0.000 1.006 243 L CA -0.245 54.407 54.840 -0.313 0.000 0.836 243 L CB 1.409 43.283 42.059 -0.308 0.000 1.221 243 L HN 0.484 nan 8.230 nan 0.000 0.418 244 S N 1.081 116.602 115.700 -0.298 0.000 2.709 244 S HA 0.535 5.008 4.470 0.004 0.000 0.302 244 S C 0.353 174.767 174.600 -0.310 0.000 1.127 244 S CA -0.698 57.327 58.200 -0.292 0.000 0.905 244 S CB 1.156 64.268 63.200 -0.147 0.000 1.151 244 S HN 0.388 nan 8.310 nan 0.000 0.510 245 F N 0.962 120.860 119.950 -0.087 0.000 2.748 245 F HA 0.059 4.587 4.527 0.002 0.000 0.299 245 F C 1.720 177.484 175.800 -0.060 0.000 1.154 245 F CA 0.359 58.312 58.000 -0.077 0.000 1.446 245 F CB -0.145 38.804 39.000 -0.085 0.000 1.112 245 F HN 0.546 nan 8.300 nan 0.000 0.584 246 D N 0.249 120.690 120.400 0.069 0.000 2.158 246 D HA -0.187 4.456 4.640 0.004 0.000 0.197 246 D C 1.348 177.659 176.300 0.018 0.000 0.995 246 D CA 1.299 55.318 54.000 0.031 0.000 0.846 246 D CB -0.245 40.555 40.800 -0.000 0.000 0.941 246 D HN 0.303 nan 8.370 nan 0.000 0.456 247 N N -0.340 118.355 118.700 -0.008 0.000 2.187 247 N HA 0.149 4.892 4.740 0.004 0.000 0.212 247 N C -0.034 175.469 175.510 -0.012 0.000 1.152 247 N CA -0.059 52.983 53.050 -0.013 0.000 0.872 247 N CB 1.612 40.082 38.487 -0.029 0.000 1.025 247 N HN 0.205 nan 8.380 nan 0.000 0.514 248 I N 1.085 121.658 120.570 0.004 0.000 2.321 248 I HA 0.130 4.302 4.170 0.004 0.000 0.291 248 I C 1.130 177.291 176.117 0.074 0.000 0.998 248 I CA -0.155 61.154 61.300 0.016 0.000 1.227 248 I CB 1.650 39.610 38.000 -0.066 0.000 1.368 248 I HN -0.033 nan 8.210 nan 0.000 0.466 249 T N -0.305 114.277 114.554 0.047 0.000 3.010 249 T HA 0.167 4.519 4.350 0.004 0.000 0.257 249 T C 0.513 175.236 174.700 0.039 0.000 1.020 249 T CA -0.264 61.862 62.100 0.042 0.000 0.938 249 T CB 0.375 69.260 68.868 0.027 0.000 1.049 249 T HN 0.395 nan 8.240 nan 0.000 0.522 250 S N 0.834 116.561 115.700 0.046 0.000 2.526 250 S HA 0.594 5.066 4.470 0.004 0.000 0.293 250 S C -0.350 174.285 174.600 0.057 0.000 1.092 250 S CA -0.594 57.633 58.200 0.045 0.000 0.980 250 S CB 1.600 64.826 63.200 0.045 0.000 1.048 250 S HN 0.243 nan 8.310 nan 0.000 0.483 251 V N 6.846 126.790 119.914 0.050 0.000 2.539 251 V HA 0.141 4.263 4.120 0.004 0.000 0.300 251 V C -1.582 174.578 176.094 0.110 0.000 1.019 251 V CA -0.408 61.924 62.300 0.053 0.000 1.160 251 V CB -0.505 31.357 31.823 0.066 0.000 0.901 251 V HN 0.706 nan 8.190 nan 0.000 0.481 252 P HA 0.365 nan 4.420 nan 0.000 0.280 252 P C -0.515 176.971 177.300 0.311 0.000 1.272 252 P CA -0.981 62.233 63.100 0.190 0.000 0.819 252 P CB 0.954 32.737 31.700 0.138 0.000 1.122 253 R N -0.453 120.211 120.500 0.275 0.000 2.537 253 R HA 0.371 4.713 4.340 0.004 0.000 0.280 253 R C 1.245 177.795 176.300 0.418 0.000 1.058 253 R CA 0.318 56.577 56.100 0.264 0.000 1.057 253 R CB -0.063 30.339 30.300 0.170 0.000 0.973 253 R HN 0.672 nan 8.270 nan 0.000 0.438 254 G N 1.357 110.333 108.800 0.292 0.000 3.735 254 G HA2 0.328 4.290 3.960 0.004 0.000 0.283 254 G HA3 0.328 4.290 3.960 0.004 0.000 0.283 254 G C 0.764 175.818 174.900 0.258 0.000 1.007 254 G CA 0.218 45.526 45.100 0.346 0.000 0.821 254 G HN 0.941 nan 8.290 nan 0.000 0.505 255 G N 1.503 110.150 108.800 -0.255 0.000 2.622 255 G HA2 -0.359 3.603 3.960 0.004 0.000 0.307 255 G HA3 -0.359 3.603 3.960 0.004 0.000 0.307 255 G C 0.615 175.023 174.900 -0.820 0.000 1.226 255 G CA 0.365 44.695 45.100 -1.283 0.000 0.997 255 G HN 0.366 nan 8.290 nan 0.000 0.551 256 N N 2.387 120.445 118.700 -1.070 0.000 2.376 256 N HA 0.503 5.245 4.740 0.004 0.000 0.249 256 N C 0.866 176.183 175.510 -0.320 0.000 1.140 256 N CA 0.710 53.269 53.050 -0.820 0.000 0.870 256 N CB 0.394 38.252 38.487 -1.048 0.000 1.124 256 N HN 0.920 nan 8.380 nan 0.000 0.505 257 A N -0.359 122.509 122.820 0.080 0.000 2.429 257 A HA 0.402 4.724 4.320 0.004 0.000 0.242 257 A C 1.608 179.265 177.584 0.122 0.000 1.088 257 A CA 0.366 52.555 52.037 0.253 0.000 0.784 257 A CB -0.013 19.043 19.000 0.092 0.000 1.038 257 A HN 0.290 nan 8.150 nan 0.000 0.501 258 G N -0.514 108.388 108.800 0.169 0.000 2.559 258 G HA2 0.386 4.348 3.960 0.004 0.000 0.216 258 G HA3 0.386 4.348 3.960 0.004 0.000 0.216 258 G C 1.268 176.183 174.900 0.025 0.000 1.126 258 G CA 1.028 46.231 45.100 0.173 0.000 0.778 258 G HN 2.223 nan 8.290 nan 0.000 0.543 259 G N -0.288 108.490 108.800 -0.036 0.000 2.574 259 G HA2 -0.083 3.879 3.960 0.004 0.000 0.286 259 G HA3 -0.083 3.879 3.960 0.004 0.000 0.286 259 G C 1.311 176.212 174.900 0.003 0.000 1.212 259 G CA 0.472 45.552 45.100 -0.035 0.000 0.979 259 G HN 1.154 nan 8.290 nan 0.000 0.557 260 G N 1.143 109.942 108.800 -0.002 0.000 2.848 260 G HA2 0.503 4.465 3.960 0.004 0.000 0.208 260 G HA3 0.503 4.465 3.960 0.004 0.000 0.208 260 G C 0.994 175.894 174.900 0.001 0.000 1.152 260 G CA 1.279 46.381 45.100 0.003 0.000 0.789 260 G HN 1.488 nan 8.290 nan 0.000 0.531 261 G N -0.908 107.895 108.800 0.005 0.000 2.588 261 G HA2 0.434 4.396 3.960 0.004 0.000 0.281 261 G HA3 0.434 4.396 3.960 0.004 0.000 0.281 261 G C 0.036 174.969 174.900 0.055 0.000 1.236 261 G CA -0.502 44.614 45.100 0.027 0.000 0.969 261 G HN 0.134 nan 8.290 nan 0.000 0.504 262 Q N -0.206 119.639 119.800 0.075 0.000 2.492 262 Q HA 0.146 4.488 4.340 0.004 0.000 0.238 262 Q C -2.047 174.063 176.000 0.183 0.000 1.045 262 Q CA -1.096 54.762 55.803 0.093 0.000 0.934 262 Q CB 0.387 29.179 28.738 0.089 0.000 1.276 262 Q HN 0.204 nan 8.270 nan 0.000 0.521 263 P HA 0.051 nan 4.420 nan 0.000 0.264 263 P C -0.493 177.081 177.300 0.457 0.000 1.183 263 P CA 0.425 63.731 63.100 0.343 0.000 0.763 263 P CB 0.403 32.328 31.700 0.375 0.000 0.807 264 G N 1.170 110.259 108.800 0.482 0.000 2.663 264 G HA2 0.604 4.566 3.960 0.004 0.000 0.299 264 G HA3 0.604 4.566 3.960 0.004 0.000 0.299 264 G C -2.400 172.351 174.900 -0.249 0.000 1.372 264 G CA -0.487 44.766 45.100 0.255 0.000 0.781 264 G HN 0.529 nan 8.290 nan 0.000 0.491 265 W N -0.480 120.079 121.300 -1.236 0.000 3.059 265 W HA 0.530 5.192 4.660 0.003 0.000 0.329 265 W C -1.664 174.356 176.519 -0.832 0.000 1.246 265 W CA -0.862 55.853 57.345 -1.051 0.000 1.190 265 W CB 2.178 30.738 29.460 -1.502 0.000 1.423 265 W HN 0.562 nan 8.180 nan 0.000 0.571 266 M N 3.878 123.054 119.600 -0.707 0.000 2.077 266 M HA 0.423 4.905 4.480 0.004 0.000 0.348 266 M C -1.314 175.000 176.300 0.023 0.000 1.252 266 M CA 0.232 55.375 55.300 -0.260 0.000 1.096 266 M CB 0.127 32.548 32.600 -0.298 0.000 1.568 266 M HN 0.176 nan 8.290 nan 0.000 0.456 267 L N 4.720 126.052 121.223 0.182 0.000 2.334 267 L HA 0.530 4.873 4.340 0.004 0.000 0.276 267 L C -0.019 176.958 176.870 0.178 0.000 1.014 267 L CA -1.091 53.887 54.840 0.230 0.000 0.815 267 L CB 1.674 43.892 42.059 0.265 0.000 1.268 267 L HN 0.583 nan 8.230 nan 0.000 0.428 268 K N 1.209 121.567 120.400 -0.070 0.000 2.382 268 K HA 0.329 4.651 4.320 0.004 0.000 0.275 268 K C -0.721 175.816 176.600 -0.105 0.000 1.009 268 K CA -0.354 55.656 56.287 -0.461 0.000 0.970 268 K CB 0.793 32.807 32.500 -0.811 0.000 0.934 268 K HN 0.523 nan 8.250 nan 0.000 0.479 269 C N 1.522 120.756 119.300 -0.110 0.000 2.668 269 C HA 0.324 4.786 4.460 0.004 0.000 0.355 269 C C 0.127 175.203 174.990 0.144 0.000 1.277 269 C CA -1.073 57.982 59.018 0.062 0.000 1.787 269 C CB 1.159 28.892 27.740 -0.012 0.000 2.233 269 C HN 0.789 nan 8.230 nan 0.000 0.495 270 K N 0.388 120.864 120.400 0.126 0.000 2.543 270 K HA 0.264 4.586 4.320 0.004 0.000 0.279 270 K C 1.105 177.733 176.600 0.047 0.000 1.001 270 K CA 1.633 57.978 56.287 0.096 0.000 1.088 270 K CB -0.319 32.216 32.500 0.058 0.000 0.863 270 K HN 1.199 nan 8.250 nan 0.000 0.488 271 G N 4.534 113.315 108.800 -0.031 0.000 2.175 271 G HA2 -0.205 3.757 3.960 0.004 0.000 0.244 271 G HA3 -0.205 3.757 3.960 0.004 0.000 0.244 271 G C 0.642 175.457 174.900 -0.142 0.000 0.982 271 G CA 0.387 45.424 45.100 -0.107 0.000 0.641 271 G HN 0.919 nan 8.290 nan 0.000 0.527 272 W N 0.825 122.061 121.300 -0.107 0.000 2.364 272 W HA -0.007 4.656 4.660 0.004 0.000 0.281 272 W C 1.188 177.697 176.519 -0.017 0.000 1.219 272 W CA 1.386 58.645 57.345 -0.143 0.000 1.220 272 W CB -0.648 28.586 29.460 -0.377 0.000 1.127 272 W HN 0.408 nan 8.180 nan 0.000 0.556 273 E N 0.508 120.131 120.200 -0.962 0.000 2.204 273 E HA -0.120 4.232 4.350 0.004 0.000 0.195 273 E C 2.060 178.497 176.600 -0.271 0.000 0.990 273 E CA 2.360 58.272 56.400 -0.815 0.000 0.821 273 E CB -0.339 28.774 29.700 -0.978 0.000 0.750 273 E HN 0.124 nan 8.360 nan 0.000 0.477 274 T N -0.839 113.593 114.554 -0.203 0.000 2.999 274 T HA 0.009 4.361 4.350 0.004 0.000 0.247 274 T C -0.306 174.387 174.700 -0.010 0.000 1.012 274 T CA 0.044 62.090 62.100 -0.092 0.000 1.048 274 T CB 0.324 69.125 68.868 -0.111 0.000 1.020 274 T HN -0.024 nan 8.240 nan 0.000 0.478 275 D N 0.959 121.372 120.400 0.023 0.000 2.427 275 D HA 0.548 5.190 4.640 0.004 0.000 0.226 275 D C 1.058 177.461 176.300 0.172 0.000 1.076 275 D CA -0.318 53.729 54.000 0.079 0.000 0.849 275 D CB 1.348 42.188 40.800 0.066 0.000 1.052 275 D HN 0.112 nan 8.370 nan 0.000 0.515 276 A N 3.820 126.737 122.820 0.162 0.000 2.042 276 A HA -0.176 4.147 4.320 0.004 0.000 0.222 276 A C 1.159 178.905 177.584 0.269 0.000 1.167 276 A CA 1.389 53.548 52.037 0.203 0.000 0.649 276 A CB -0.002 19.061 19.000 0.103 0.000 0.809 276 A HN 0.564 nan 8.150 nan 0.000 0.457 277 D N -1.268 119.271 120.400 0.233 0.000 2.462 277 D HA 0.156 4.798 4.640 0.004 0.000 0.221 277 D C 0.027 176.489 176.300 0.271 0.000 1.173 277 D CA 0.135 54.271 54.000 0.227 0.000 0.831 277 D CB 0.271 41.136 40.800 0.108 0.000 1.001 277 D HN 0.167 nan 8.370 nan 0.000 0.499 278 S N 0.710 116.579 115.700 0.282 0.000 4.139 278 S HA 0.213 4.685 4.470 0.004 0.000 0.215 278 S C -0.969 173.569 174.600 -0.103 0.000 1.390 278 S CA -0.189 58.057 58.200 0.078 0.000 0.885 278 S CB -0.634 62.587 63.200 0.036 0.000 1.560 278 S HN 0.041 nan 8.310 nan 0.000 0.449 279 Y N -0.077 120.232 120.300 0.016 0.000 2.597 279 Y HA 0.532 5.084 4.550 0.004 0.000 0.340 279 Y C -0.123 175.767 175.900 -0.017 0.000 1.097 279 Y CA -1.190 56.922 58.100 0.021 0.000 1.037 279 Y CB 1.573 40.045 38.460 0.020 0.000 1.305 279 Y HN 0.186 nan 8.280 nan 0.000 0.463 280 V N -1.398 118.622 119.914 0.176 0.000 3.046 280 V HA 0.603 4.726 4.120 0.004 0.000 0.316 280 V C -1.772 174.446 176.094 0.207 0.000 1.104 280 V CA -1.188 61.192 62.300 0.133 0.000 1.006 280 V CB 2.204 34.057 31.823 0.050 0.000 1.058 280 V HN 0.699 nan 8.190 nan 0.000 0.440 281 Y N 2.274 122.633 120.300 0.099 0.000 2.328 281 Y HA 0.686 5.237 4.550 0.003 0.000 0.337 281 Y C -0.896 175.128 175.900 0.207 0.000 1.008 281 Y CA -0.993 57.172 58.100 0.107 0.000 1.129 281 Y CB 1.569 40.043 38.460 0.024 0.000 1.185 281 Y HN 0.759 nan 8.280 nan 0.000 0.476 282 F N 4.620 124.410 119.950 -0.268 0.000 2.493 282 F HA 0.488 5.017 4.527 0.003 0.000 0.329 282 F C -0.555 175.269 175.800 0.039 0.000 1.126 282 F CA -0.438 57.570 58.000 0.012 0.000 0.937 282 F CB 1.285 40.389 39.000 0.173 0.000 1.146 282 F HN 0.360 nan 8.300 nan 0.000 0.442 283 T N 7.202 121.692 114.554 -0.106 0.000 2.795 283 T HA 0.483 4.836 4.350 0.004 0.000 0.282 283 T C 0.038 174.791 174.700 0.089 0.000 0.980 283 T CA -0.368 61.795 62.100 0.104 0.000 1.012 283 T CB 0.960 69.877 68.868 0.081 0.000 0.936 283 T HN 0.396 nan 8.240 nan 0.000 0.457 284 I N 3.244 124.004 120.570 0.316 0.000 2.377 284 I HA 0.384 4.556 4.170 0.004 0.000 0.282 284 I C 0.711 176.960 176.117 0.221 0.000 1.091 284 I CA -0.646 60.826 61.300 0.286 0.000 1.207 284 I CB 0.275 38.432 38.000 0.261 0.000 1.429 284 I HN 0.629 nan 8.210 nan 0.000 0.491 285 A N 3.729 126.647 122.820 0.162 0.000 2.340 285 A HA 0.628 4.950 4.320 0.004 0.000 0.268 285 A C 1.372 179.045 177.584 0.149 0.000 1.100 285 A CA 0.105 52.219 52.037 0.128 0.000 0.803 285 A CB 0.917 19.966 19.000 0.082 0.000 1.043 285 A HN 0.785 nan 8.150 nan 0.000 0.488 286 A N 1.709 124.594 122.820 0.110 0.000 1.972 286 A HA -0.162 4.160 4.320 0.004 0.000 0.219 286 A C 1.674 179.331 177.584 0.123 0.000 1.169 286 A CA 1.791 53.893 52.037 0.108 0.000 0.635 286 A CB -0.620 18.411 19.000 0.052 0.000 0.810 286 A HN 0.993 nan 8.150 nan 0.000 0.446 287 N N -0.713 118.049 118.700 0.103 0.000 2.461 287 N HA 0.008 4.751 4.740 0.004 0.000 0.188 287 N C 0.801 176.387 175.510 0.127 0.000 1.134 287 N CA 0.640 53.751 53.050 0.101 0.000 0.878 287 N CB -0.143 38.384 38.487 0.067 0.000 0.972 287 N HN 0.547 nan 8.380 nan 0.000 0.456 288 M N -1.535 118.166 119.600 0.168 0.000 2.416 288 M HA 0.159 4.641 4.480 0.004 0.000 0.337 288 M C 0.893 177.329 176.300 0.226 0.000 1.074 288 M CA -0.511 54.886 55.300 0.162 0.000 0.968 288 M CB 0.289 32.958 32.600 0.115 0.000 1.472 288 M HN 0.148 nan 8.290 nan 0.000 0.539 289 W N 3.367 124.712 121.300 0.075 0.000 2.355 289 W HA -0.078 4.585 4.660 0.005 0.000 0.309 289 W C -1.294 175.284 176.519 0.099 0.000 1.206 289 W CA 1.908 59.307 57.345 0.091 0.000 1.284 289 W CB -0.994 28.520 29.460 0.089 0.000 1.145 289 W HN 0.122 nan 8.180 nan 0.000 0.502 290 P HA -0.231 nan 4.420 nan 0.000 0.216 290 P C 1.259 178.512 177.300 -0.080 0.000 1.153 290 P CA 2.403 65.478 63.100 -0.041 0.000 0.858 290 P CB -0.221 31.517 31.700 0.063 0.000 0.789 291 Q N -0.909 118.893 119.800 0.003 0.000 2.124 291 Q HA -0.105 4.237 4.340 0.004 0.000 0.202 291 Q C 2.167 178.104 176.000 -0.105 0.000 0.977 291 Q CA 1.257 57.107 55.803 0.077 0.000 0.850 291 Q CB -0.896 27.937 28.738 0.160 0.000 0.901 291 Q HN 0.267 nan 8.270 nan 0.000 0.429 292 I N -0.488 119.956 120.570 -0.210 0.000 2.202 292 I HA -0.319 3.854 4.170 0.004 0.000 0.242 292 I C 1.970 177.821 176.117 -0.443 0.000 1.091 292 I CA 0.702 61.817 61.300 -0.309 0.000 1.368 292 I CB -0.237 37.634 38.000 -0.215 0.000 1.058 292 I HN 0.301 nan 8.210 nan 0.000 0.410 293 C N 0.543 119.490 119.300 -0.587 0.000 2.413 293 C HA -0.189 4.273 4.460 0.004 0.000 0.277 293 C C 2.442 177.269 174.990 -0.272 0.000 1.265 293 C CA 0.868 59.596 59.018 -0.484 0.000 1.752 293 C CB -1.050 26.400 27.740 -0.482 0.000 1.998 293 C HN 0.526 nan 8.230 nan 0.000 0.489 294 D N 0.083 120.381 120.400 -0.169 0.000 2.084 294 D HA -0.146 4.496 4.640 0.004 0.000 0.196 294 D C 2.046 178.315 176.300 -0.051 0.000 0.985 294 D CA 1.102 55.094 54.000 -0.013 0.000 0.826 294 D CB -0.611 40.300 40.800 0.186 0.000 0.978 294 D HN 0.467 nan 8.370 nan 0.000 0.456 295 M N 0.683 120.055 119.600 -0.379 0.000 2.108 295 M HA -0.171 4.311 4.480 0.004 0.000 0.257 295 M C 1.753 177.900 176.300 -0.255 0.000 1.071 295 M CA 1.626 56.523 55.300 -0.671 0.000 1.093 295 M CB -0.040 31.759 32.600 -1.334 0.000 1.345 295 M HN 0.120 nan 8.290 nan 0.000 0.403 296 I N -3.823 116.594 120.570 -0.255 0.000 3.928 296 I HA 0.172 4.344 4.170 0.004 0.000 0.335 296 I C -0.741 175.316 176.117 -0.100 0.000 1.325 296 I CA -0.211 60.989 61.300 -0.168 0.000 1.107 296 I CB -0.186 37.698 38.000 -0.194 0.000 1.014 296 I HN 0.123 nan 8.210 nan 0.000 0.400 297 D N 2.887 123.224 120.400 -0.105 0.000 2.746 297 D HA -0.126 4.517 4.640 0.004 0.000 0.241 297 D C -0.237 175.926 176.300 -0.228 0.000 1.140 297 D CA 0.733 54.670 54.000 -0.105 0.000 0.707 297 D CB -0.621 40.157 40.800 -0.036 0.000 1.034 297 D HN 0.482 nan 8.370 nan 0.000 0.423 298 K N 0.142 120.335 120.400 -0.346 0.000 2.877 298 K HA 0.173 4.495 4.320 0.004 0.000 0.176 298 K C -1.702 174.673 176.600 -0.376 0.000 1.075 298 K CA -1.267 54.666 56.287 -0.590 0.000 0.939 298 K CB 1.678 33.475 32.500 -1.171 0.000 1.237 298 K HN 0.107 nan 8.250 nan 0.000 0.607 299 P HA -0.205 nan 4.420 nan 0.000 0.220 299 P C 0.984 178.246 177.300 -0.063 0.000 1.148 299 P CA 1.183 64.215 63.100 -0.113 0.000 0.803 299 P CB 0.357 32.011 31.700 -0.076 0.000 0.782 300 E N -1.072 119.061 120.200 -0.112 0.000 2.268 300 E HA -0.172 4.181 4.350 0.004 0.000 0.195 300 E C 1.308 177.998 176.600 0.149 0.000 0.995 300 E CA 0.872 57.263 56.400 -0.016 0.000 0.836 300 E CB -1.023 28.641 29.700 -0.060 0.000 0.763 300 E HN 0.284 nan 8.360 nan 0.000 0.491 301 W N 1.959 123.186 121.300 -0.122 0.000 2.905 301 W HA 0.226 4.889 4.660 0.005 0.000 0.251 301 W C 1.842 178.511 176.519 0.249 0.000 1.305 301 W CA -0.378 56.939 57.345 -0.047 0.000 1.465 301 W CB -0.087 29.286 29.460 -0.144 0.000 1.122 301 W HN 0.091 nan 8.180 nan 0.000 0.659 302 K N 0.004 120.591 120.400 0.312 0.000 2.057 302 K HA -0.134 4.188 4.320 0.004 0.000 0.207 302 K C 0.739 177.517 176.600 0.295 0.000 1.049 302 K CA 1.492 57.951 56.287 0.287 0.000 0.931 302 K CB -0.136 32.441 32.500 0.128 0.000 0.714 302 K HN -0.012 nan 8.250 nan 0.000 0.440 303 D N 0.382 120.908 120.400 0.211 0.000 2.398 303 D HA -0.008 4.634 4.640 0.004 0.000 0.210 303 D C -0.282 176.106 176.300 0.146 0.000 1.094 303 D CA 0.219 54.311 54.000 0.153 0.000 0.839 303 D CB 0.214 41.076 40.800 0.105 0.000 0.963 303 D HN 0.059 nan 8.370 nan 0.000 0.506 304 D N 1.687 122.207 120.400 0.199 0.000 2.316 304 D HA 0.067 4.710 4.640 0.004 0.000 0.245 304 D C -1.409 174.965 176.300 0.122 0.000 1.171 304 D CA -2.033 52.074 54.000 0.179 0.000 0.856 304 D CB 2.101 43.062 40.800 0.269 0.000 1.090 304 D HN -0.069 nan 8.370 nan 0.000 0.476 305 P HA -0.103 nan 4.420 nan 0.000 0.222 305 P C 0.952 178.178 177.300 -0.124 0.000 1.147 305 P CA 0.545 63.625 63.100 -0.034 0.000 0.790 305 P CB 0.195 31.876 31.700 -0.033 0.000 0.780 306 A N -1.596 121.146 122.820 -0.129 0.000 2.125 306 A HA -0.146 4.177 4.320 0.004 0.000 0.219 306 A C 1.527 178.719 177.584 -0.652 0.000 1.156 306 A CA 1.219 53.049 52.037 -0.345 0.000 0.671 306 A CB -1.210 17.594 19.000 -0.328 0.000 0.794 306 A HN 0.211 nan 8.150 nan 0.000 0.459 307 Y N -1.331 118.743 120.300 -0.376 0.000 2.452 307 Y HA 0.069 4.622 4.550 0.005 0.000 0.262 307 Y C 1.723 177.082 175.900 -0.901 0.000 1.089 307 Y CA 0.245 57.987 58.100 -0.596 0.000 1.262 307 Y CB 0.262 38.503 38.460 -0.365 0.000 1.236 307 Y HN 0.493 nan 8.280 nan 0.000 0.512 308 N N 0.331 118.810 118.700 -0.369 0.000 2.280 308 N HA 0.028 4.770 4.740 0.004 0.000 0.192 308 N C -0.004 175.340 175.510 -0.276 0.000 1.109 308 N CA 0.641 53.474 53.050 -0.361 0.000 0.855 308 N CB -0.316 38.244 38.487 0.121 0.000 0.974 308 N HN 0.180 nan 8.380 nan 0.000 0.482 309 T N -4.689 109.681 114.554 -0.306 0.000 2.916 309 T HA 0.359 4.711 4.350 0.004 0.000 0.292 309 T C 0.458 175.017 174.700 -0.234 0.000 1.064 309 T CA -0.957 61.033 62.100 -0.183 0.000 1.011 309 T CB 0.849 69.656 68.868 -0.102 0.000 1.152 309 T HN -0.054 nan 8.240 nan 0.000 0.510 310 F N 1.443 121.266 119.950 -0.212 0.000 2.161 310 F HA -0.017 4.512 4.527 0.003 0.000 0.300 310 F C 2.005 177.685 175.800 -0.201 0.000 1.089 310 F CA 1.712 59.595 58.000 -0.196 0.000 1.282 310 F CB -0.322 38.609 39.000 -0.113 0.000 1.010 310 F HN 0.705 nan 8.300 nan 0.000 0.485 311 E N 0.166 120.232 120.200 -0.224 0.000 2.106 311 E HA -0.025 4.327 4.350 0.004 0.000 0.192 311 E C 2.474 178.846 176.600 -0.380 0.000 0.984 311 E CA 1.183 57.408 56.400 -0.292 0.000 0.806 311 E CB -0.924 28.729 29.700 -0.078 0.000 0.750 311 E HN 0.500 nan 8.360 nan 0.000 0.458 312 G N 0.332 108.922 108.800 -0.351 0.000 2.443 312 G HA2 -0.237 3.726 3.960 0.004 0.000 0.219 312 G HA3 -0.237 3.726 3.960 0.004 0.000 0.219 312 G C 1.419 176.003 174.900 -0.528 0.000 1.131 312 G CA 0.199 45.066 45.100 -0.390 0.000 0.775 312 G HN 0.091 nan 8.290 nan 0.000 0.547 313 R N -0.133 120.003 120.500 -0.607 0.000 2.299 313 R HA 0.136 4.478 4.340 0.004 0.000 0.197 313 R C 2.336 178.278 176.300 -0.596 0.000 0.971 313 R CA 0.046 55.752 56.100 -0.658 0.000 1.030 313 R CB -0.012 29.885 30.300 -0.672 0.000 0.932 313 R HN 0.276 nan 8.270 nan 0.000 0.477 314 V N 2.415 121.961 119.914 -0.613 0.000 2.332 314 V HA -0.256 3.867 4.120 0.004 0.000 0.248 314 V C 1.778 177.654 176.094 -0.363 0.000 1.055 314 V CA 2.243 64.233 62.300 -0.517 0.000 1.038 314 V CB -0.494 31.048 31.823 -0.468 0.000 0.651 314 V HN 0.459 nan 8.190 nan 0.000 0.450 315 D N 0.652 120.846 120.400 -0.343 0.000 2.363 315 D HA -0.123 4.519 4.640 0.004 0.000 0.226 315 D C 1.236 177.364 176.300 -0.285 0.000 1.020 315 D CA 0.790 54.627 54.000 -0.271 0.000 0.892 315 D CB -0.260 40.398 40.800 -0.238 0.000 0.900 315 D HN 0.722 nan 8.370 nan 0.000 0.531 316 K N -1.324 118.859 120.400 -0.361 0.000 2.614 316 K HA 0.134 4.456 4.320 0.004 0.000 0.198 316 K C 1.159 177.539 176.600 -0.368 0.000 1.338 316 K CA -0.464 55.611 56.287 -0.352 0.000 1.066 316 K CB -0.436 31.793 32.500 -0.452 0.000 1.119 316 K HN -0.046 nan 8.250 nan 0.000 0.609 317 L N 1.380 122.360 121.223 -0.403 0.000 2.042 317 L HA -0.021 4.322 4.340 0.004 0.000 0.210 317 L C 1.960 178.595 176.870 -0.391 0.000 1.076 317 L CA 1.789 56.369 54.840 -0.434 0.000 0.749 317 L CB -0.277 41.559 42.059 -0.371 0.000 0.893 317 L HN 0.278 nan 8.230 nan 0.000 0.432 318 M N -1.126 118.234 119.600 -0.400 0.000 2.213 318 M HA -0.161 4.321 4.480 0.004 0.000 0.263 318 M C 1.846 178.033 176.300 -0.189 0.000 1.062 318 M CA 1.255 56.294 55.300 -0.434 0.000 1.105 318 M CB -1.472 30.456 32.600 -1.119 0.000 1.385 318 M HN 0.221 nan 8.290 nan 0.000 0.417 319 D N 0.592 120.903 120.400 -0.148 0.000 2.144 319 D HA -0.038 4.604 4.640 0.004 0.000 0.200 319 D C 2.161 178.486 176.300 0.041 0.000 0.978 319 D CA 0.986 54.975 54.000 -0.019 0.000 0.833 319 D CB -0.188 40.595 40.800 -0.029 0.000 0.961 319 D HN 0.344 nan 8.370 nan 0.000 0.470 320 I N -0.038 120.500 120.570 -0.054 0.000 2.179 320 I HA -0.259 3.913 4.170 0.004 0.000 0.242 320 I C 1.920 178.068 176.117 0.053 0.000 1.088 320 I CA 0.745 62.071 61.300 0.044 0.000 1.357 320 I CB -0.222 37.722 38.000 -0.093 0.000 1.051 320 I HN -0.093 nan 8.210 nan 0.000 0.409 321 F N 0.660 120.604 119.950 -0.010 0.000 2.126 321 F HA -0.266 4.262 4.527 0.003 0.000 0.299 321 F C 3.002 178.757 175.800 -0.073 0.000 1.096 321 F CA 1.752 59.711 58.000 -0.067 0.000 1.255 321 F CB -1.177 37.736 39.000 -0.144 0.000 0.997 321 F HN 0.039 nan 8.300 nan 0.000 0.479 322 S N -0.241 115.554 115.700 0.158 0.000 2.374 322 S HA -0.288 4.184 4.470 0.004 0.000 0.227 322 S C 2.115 176.767 174.600 0.087 0.000 1.037 322 S CA 1.532 59.799 58.200 0.111 0.000 1.024 322 S CB -0.779 62.498 63.200 0.129 0.000 0.861 322 S HN 0.320 nan 8.310 nan 0.000 0.456 323 F N 1.698 121.651 119.950 0.005 0.000 2.163 323 F HA 0.130 4.659 4.527 0.003 0.000 0.297 323 F C 1.871 177.583 175.800 -0.146 0.000 1.094 323 F CA 1.189 59.179 58.000 -0.016 0.000 1.290 323 F CB -0.443 38.618 39.000 0.102 0.000 1.017 323 F HN 0.221 nan 8.300 nan 0.000 0.483 324 I N 0.372 120.800 120.570 -0.235 0.000 2.163 324 I HA -0.338 3.834 4.170 0.004 0.000 0.243 324 I C 2.480 178.018 176.117 -0.965 0.000 1.085 324 I CA 1.972 62.896 61.300 -0.627 0.000 1.347 324 I CB -0.685 36.951 38.000 -0.607 0.000 1.044 324 I HN 0.231 nan 8.210 nan 0.000 0.408 325 E N 0.412 120.229 120.200 -0.637 0.000 2.130 325 E HA -0.275 4.077 4.350 0.004 0.000 0.196 325 E C 2.071 178.397 176.600 -0.458 0.000 0.998 325 E CA 1.863 57.937 56.400 -0.544 0.000 0.806 325 E CB 0.000 29.591 29.700 -0.182 0.000 0.738 325 E HN 0.355 nan 8.360 nan 0.000 0.459 326 T N 0.394 114.707 114.554 -0.402 0.000 2.759 326 T HA -0.124 4.228 4.350 0.004 0.000 0.269 326 T C 1.453 175.985 174.700 -0.280 0.000 1.042 326 T CA 1.158 63.083 62.100 -0.292 0.000 1.140 326 T CB -0.006 68.664 68.868 -0.331 0.000 0.864 326 T HN 0.057 nan 8.240 nan 0.000 0.455 327 K N 0.649 120.785 120.400 -0.440 0.000 2.442 327 K HA 0.055 4.377 4.320 0.004 0.000 0.198 327 K C 0.943 177.693 176.600 0.249 0.000 1.042 327 K CA 0.618 56.818 56.287 -0.144 0.000 0.958 327 K CB -0.235 32.173 32.500 -0.154 0.000 0.766 327 K HN 0.434 nan 8.250 nan 0.000 0.474 328 F N -0.317 119.658 119.950 0.043 0.000 2.678 328 F HA 0.315 4.844 4.527 0.004 0.000 0.305 328 F C 1.845 177.677 175.800 0.054 0.000 1.090 328 F CA -1.131 56.919 58.000 0.084 0.000 1.272 328 F CB -0.864 38.162 39.000 0.043 0.000 1.060 328 F HN -0.131 nan 8.300 nan 0.000 0.576 329 A N -0.153 122.780 122.820 0.188 0.000 2.019 329 A HA -0.147 4.175 4.320 0.004 0.000 0.219 329 A C 1.451 179.111 177.584 0.127 0.000 1.164 329 A CA 1.906 54.035 52.037 0.153 0.000 0.644 329 A CB -0.425 18.640 19.000 0.107 0.000 0.805 329 A HN 0.152 nan 8.150 nan 0.000 0.449 330 D N -0.574 119.886 120.400 0.101 0.000 2.402 330 D HA 0.189 4.831 4.640 0.004 0.000 0.216 330 D C -0.190 176.143 176.300 0.055 0.000 1.128 330 D CA 0.335 54.371 54.000 0.061 0.000 0.833 330 D CB 0.359 41.176 40.800 0.029 0.000 0.971 330 D HN 0.418 nan 8.370 nan 0.000 0.503 331 K N 1.270 121.724 120.400 0.089 0.000 2.324 331 K HA 0.237 4.559 4.320 0.004 0.000 0.253 331 K C -0.485 176.148 176.600 0.055 0.000 0.932 331 K CA -0.903 55.423 56.287 0.066 0.000 0.799 331 K CB 2.182 34.731 32.500 0.082 0.000 1.154 331 K HN -0.094 nan 8.250 nan 0.000 0.425 332 D N 1.309 121.736 120.400 0.045 0.000 2.384 332 D HA -0.041 4.601 4.640 0.004 0.000 0.244 332 D C 0.945 177.218 176.300 -0.044 0.000 1.251 332 D CA -0.302 53.714 54.000 0.026 0.000 0.961 332 D CB 0.732 41.582 40.800 0.082 0.000 1.116 332 D HN 0.516 nan 8.370 nan 0.000 0.484 333 K N -0.276 120.021 120.400 -0.171 0.000 2.211 333 K HA -0.122 4.200 4.320 0.004 0.000 0.203 333 K C 1.733 178.131 176.600 -0.337 0.000 1.050 333 K CA 0.967 57.070 56.287 -0.306 0.000 0.945 333 K CB -0.487 31.759 32.500 -0.424 0.000 0.732 333 K HN 0.451 nan 8.250 nan 0.000 0.451 334 F N 2.337 122.301 119.950 0.023 0.000 2.187 334 F HA 0.024 4.554 4.527 0.004 0.000 0.295 334 F C 2.297 178.117 175.800 0.033 0.000 1.091 334 F CA 0.913 58.930 58.000 0.028 0.000 1.308 334 F CB -0.110 38.907 39.000 0.028 0.000 1.030 334 F HN 0.026 nan 8.300 nan 0.000 0.487 335 E N 0.252 120.559 120.200 0.179 0.000 2.110 335 E HA -0.161 4.192 4.350 0.004 0.000 0.193 335 E C 2.324 179.002 176.600 0.129 0.000 0.988 335 E CA 1.374 57.849 56.400 0.125 0.000 0.804 335 E CB -0.328 29.418 29.700 0.076 0.000 0.745 335 E HN 0.191 nan 8.360 nan 0.000 0.458 336 V N 1.076 121.005 119.914 0.026 0.000 2.358 336 V HA -0.237 3.885 4.120 0.004 0.000 0.246 336 V C 2.303 178.397 176.094 -0.001 0.000 1.047 336 V CA 2.083 64.331 62.300 -0.087 0.000 1.035 336 V CB -0.647 30.845 31.823 -0.552 0.000 0.658 336 V HN 0.327 nan 8.190 nan 0.000 0.452 337 T N -0.361 114.199 114.554 0.010 0.000 2.720 337 T HA -0.220 4.132 4.350 0.004 0.000 0.268 337 T C 1.813 176.592 174.700 0.131 0.000 1.037 337 T CA 1.774 63.913 62.100 0.065 0.000 1.144 337 T CB -0.236 68.678 68.868 0.078 0.000 0.864 337 T HN 0.590 nan 8.240 nan 0.000 0.444 338 E N -0.467 119.835 120.200 0.169 0.000 2.072 338 E HA -0.135 4.217 4.350 0.004 0.000 0.191 338 E C 1.981 178.744 176.600 0.272 0.000 0.985 338 E CA 0.859 57.370 56.400 0.184 0.000 0.801 338 E CB -0.148 29.649 29.700 0.160 0.000 0.750 338 E HN 0.521 nan 8.360 nan 0.000 0.452 339 W N 1.732 123.083 121.300 0.084 0.000 2.355 339 W HA -0.124 4.539 4.660 0.004 0.000 0.309 339 W C 2.329 178.993 176.519 0.243 0.000 1.206 339 W CA 1.785 59.218 57.345 0.147 0.000 1.284 339 W CB -0.748 28.782 29.460 0.117 0.000 1.145 339 W HN 0.001 nan 8.180 nan 0.000 0.502 340 A N 0.444 123.376 122.820 0.186 0.000 1.972 340 A HA 0.028 4.350 4.320 0.004 0.000 0.219 340 A C 2.161 179.830 177.584 0.142 0.000 1.169 340 A CA 2.530 54.613 52.037 0.077 0.000 0.635 340 A CB -1.341 17.686 19.000 0.045 0.000 0.810 340 A HN 0.345 nan 8.150 nan 0.000 0.446 341 A N -0.546 122.361 122.820 0.144 0.000 1.933 341 A HA -0.231 4.091 4.320 0.004 0.000 0.218 341 A C 2.061 179.712 177.584 0.111 0.000 1.175 341 A CA 1.598 53.700 52.037 0.110 0.000 0.628 341 A CB -0.598 18.462 19.000 0.100 0.000 0.814 341 A HN 0.649 nan 8.150 nan 0.000 0.444 342 Q N -1.787 118.102 119.800 0.149 0.000 2.197 342 Q HA -0.231 4.111 4.340 0.004 0.000 0.207 342 Q C 1.357 177.300 176.000 -0.096 0.000 0.984 342 Q CA 1.963 57.791 55.803 0.043 0.000 0.869 342 Q CB -0.298 28.485 28.738 0.074 0.000 0.906 342 Q HN 0.902 nan 8.270 nan 0.000 0.426 343 Y N -1.317 118.997 120.300 0.024 0.000 2.482 343 Y HA 0.184 4.736 4.550 0.004 0.000 0.270 343 Y C 1.478 177.371 175.900 -0.012 0.000 1.152 343 Y CA 0.351 58.449 58.100 -0.003 0.000 1.292 343 Y CB 0.828 39.262 38.460 -0.043 0.000 1.070 343 Y HN 0.201 nan 8.280 nan 0.000 0.528 344 G N 1.162 110.027 108.800 0.107 0.000 2.147 344 G HA2 -0.309 3.653 3.960 0.004 0.000 0.244 344 G HA3 -0.309 3.653 3.960 0.004 0.000 0.244 344 G C 0.034 174.953 174.900 0.032 0.000 1.005 344 G CA -0.005 45.130 45.100 0.057 0.000 0.713 344 G HN 0.320 nan 8.290 nan 0.000 0.515 345 I N 1.541 122.117 120.570 0.011 0.000 2.416 345 I HA 0.224 4.396 4.170 0.004 0.000 0.288 345 I C -1.720 174.326 176.117 -0.119 0.000 1.051 345 I CA -2.069 59.166 61.300 -0.108 0.000 1.375 345 I CB 1.009 38.843 38.000 -0.277 0.000 1.407 345 I HN -0.129 nan 8.210 nan 0.000 0.516 346 P HA 0.007 nan 4.420 nan 0.000 0.260 346 P C -0.862 176.395 177.300 -0.071 0.000 1.207 346 P CA 0.035 63.107 63.100 -0.046 0.000 0.780 346 P CB 0.222 31.920 31.700 -0.003 0.000 0.789 347 C N 3.927 123.218 119.300 -0.014 0.000 3.094 347 C HA 0.772 5.235 4.460 0.004 0.000 0.414 347 C C -0.326 174.701 174.990 0.063 0.000 0.993 347 C CA 0.103 59.135 59.018 0.025 0.000 1.217 347 C CB 0.712 28.430 27.740 -0.037 0.000 1.603 347 C HN 0.699 nan 8.230 nan 0.000 0.564 348 G N 5.103 113.962 108.800 0.097 0.000 2.695 348 G HA2 0.855 4.817 3.960 0.004 0.000 0.290 348 G HA3 0.855 4.817 3.960 0.004 0.000 0.290 348 G C -3.385 171.548 174.900 0.055 0.000 1.410 348 G CA -0.839 44.303 45.100 0.070 0.000 0.844 348 G HN 0.608 nan 8.290 nan 0.000 0.478 349 P HA 0.306 nan 4.420 nan 0.000 0.276 349 P C -0.138 177.153 177.300 -0.014 0.000 1.244 349 P CA -0.330 62.721 63.100 -0.082 0.000 0.801 349 P CB 1.716 33.246 31.700 -0.284 0.000 1.006 350 V N 3.948 123.861 119.914 -0.001 0.000 2.381 350 V HA 0.047 4.170 4.120 0.004 0.000 0.257 350 V C 1.003 177.099 176.094 0.004 0.000 1.057 350 V CA 0.120 62.431 62.300 0.018 0.000 1.013 350 V CB -0.568 31.286 31.823 0.053 0.000 1.069 350 V HN 0.478 nan 8.190 nan 0.000 0.484 351 M N 4.449 124.062 119.600 0.022 0.000 2.188 351 M HA 0.214 4.696 4.480 0.004 0.000 0.354 351 M C 0.696 177.019 176.300 0.040 0.000 1.342 351 M CA 0.443 55.777 55.300 0.056 0.000 1.117 351 M CB 1.052 33.694 32.600 0.070 0.000 1.670 351 M HN 0.754 nan 8.290 nan 0.000 0.466 352 S N 3.316 119.048 115.700 0.054 0.000 2.617 352 S HA 0.321 4.794 4.470 0.004 0.000 0.269 352 S C 1.223 175.827 174.600 0.005 0.000 1.292 352 S CA -0.775 57.443 58.200 0.031 0.000 1.010 352 S CB 1.067 64.293 63.200 0.044 0.000 0.944 352 S HN 0.629 nan 8.310 nan 0.000 0.536 353 M N 1.124 120.716 119.600 -0.013 0.000 2.213 353 M HA -0.041 4.441 4.480 0.004 0.000 0.263 353 M C 2.051 178.300 176.300 -0.086 0.000 1.062 353 M CA 1.573 56.850 55.300 -0.039 0.000 1.105 353 M CB -1.592 30.988 32.600 -0.033 0.000 1.385 353 M HN 0.891 nan 8.290 nan 0.000 0.417 354 K N 0.693 121.044 120.400 -0.081 0.000 2.026 354 K HA -0.182 4.140 4.320 0.004 0.000 0.208 354 K C 1.787 178.276 176.600 -0.185 0.000 1.048 354 K CA 1.569 57.761 56.287 -0.159 0.000 0.929 354 K CB 0.018 32.483 32.500 -0.058 0.000 0.713 354 K HN 0.393 nan 8.250 nan 0.000 0.439 355 E N 0.350 120.525 120.200 -0.041 0.000 2.077 355 E HA -0.194 4.158 4.350 0.004 0.000 0.193 355 E C 1.992 178.586 176.600 -0.011 0.000 0.989 355 E CA 0.923 57.335 56.400 0.020 0.000 0.800 355 E CB 0.017 29.791 29.700 0.123 0.000 0.746 355 E HN 0.132 nan 8.360 nan 0.000 0.452 356 L N 0.548 121.754 121.223 -0.029 0.000 2.056 356 L HA -0.072 4.270 4.340 0.004 0.000 0.207 356 L C 2.338 179.177 176.870 -0.051 0.000 1.078 356 L CA 1.690 56.516 54.840 -0.023 0.000 0.749 356 L CB -1.257 40.790 42.059 -0.020 0.000 0.901 356 L HN 0.064 nan 8.230 nan 0.000 0.433 357 A N -1.355 121.381 122.820 -0.140 0.000 2.024 357 A HA -0.207 4.115 4.320 0.004 0.000 0.220 357 A C 1.562 179.135 177.584 -0.019 0.000 1.164 357 A CA 1.645 53.583 52.037 -0.165 0.000 0.643 357 A CB -0.618 18.178 19.000 -0.339 0.000 0.806 357 A HN 0.588 nan 8.150 nan 0.000 0.451 358 H N -1.212 117.865 119.070 0.011 0.000 2.592 358 H HA 0.203 4.761 4.556 0.004 0.000 0.279 358 H C -0.641 174.683 175.328 -0.008 0.000 1.089 358 H CA -0.830 55.219 56.048 0.001 0.000 1.150 358 H CB -0.466 29.298 29.762 0.003 0.000 1.575 358 H HN 0.534 nan 8.280 nan 0.000 0.547 359 D N 3.177 123.624 120.400 0.078 0.000 2.401 359 D HA 0.011 4.654 4.640 0.004 0.000 0.254 359 D C -1.177 175.137 176.300 0.023 0.000 1.192 359 D CA -1.407 52.615 54.000 0.036 0.000 0.885 359 D CB 1.693 42.507 40.800 0.023 0.000 1.147 359 D HN 0.046 nan 8.370 nan 0.000 0.478 360 P HA -0.115 nan 4.420 nan 0.000 0.217 360 P C 1.178 178.473 177.300 -0.010 0.000 1.150 360 P CA 0.676 63.773 63.100 -0.005 0.000 0.832 360 P CB 0.209 31.899 31.700 -0.016 0.000 0.787 361 S N 0.134 115.828 115.700 -0.010 0.000 2.359 361 S HA -0.101 4.371 4.470 0.004 0.000 0.224 361 S C 1.978 176.571 174.600 -0.013 0.000 1.035 361 S CA 1.135 59.329 58.200 -0.011 0.000 1.018 361 S CB -1.117 62.080 63.200 -0.005 0.000 0.876 361 S HN 0.132 nan 8.310 nan 0.000 0.448 362 L N 0.977 122.194 121.223 -0.009 0.000 2.141 362 L HA -0.136 4.206 4.340 0.004 0.000 0.209 362 L C 2.689 179.546 176.870 -0.022 0.000 1.094 362 L CA 1.107 55.938 54.840 -0.015 0.000 0.763 362 L CB -0.429 41.624 42.059 -0.010 0.000 0.908 362 L HN 0.357 nan 8.230 nan 0.000 0.437 363 Q N -0.232 119.558 119.800 -0.017 0.000 2.123 363 Q HA -0.216 4.127 4.340 0.004 0.000 0.199 363 Q C 2.223 178.202 176.000 -0.034 0.000 0.966 363 Q CA 1.213 57.001 55.803 -0.025 0.000 0.845 363 Q CB -0.007 28.722 28.738 -0.015 0.000 0.907 363 Q HN 0.318 nan 8.270 nan 0.000 0.439 364 K N 0.829 121.212 120.400 -0.028 0.000 2.097 364 K HA -0.130 4.193 4.320 0.004 0.000 0.206 364 K C 1.700 178.278 176.600 -0.036 0.000 1.049 364 K CA 1.608 57.877 56.287 -0.031 0.000 0.933 364 K CB 0.086 32.572 32.500 -0.024 0.000 0.717 364 K HN 0.255 nan 8.250 nan 0.000 0.442 365 V N -2.795 117.098 119.914 -0.035 0.000 3.649 365 V HA 0.335 4.458 4.120 0.004 0.000 0.275 365 V C 0.803 176.867 176.094 -0.050 0.000 1.281 365 V CA 0.468 62.745 62.300 -0.038 0.000 1.143 365 V CB -0.252 31.552 31.823 -0.032 0.000 0.892 365 V HN 0.414 nan 8.190 nan 0.000 0.441 366 G N 0.195 108.959 108.800 -0.059 0.000 2.147 366 G HA2 -0.276 3.686 3.960 0.004 0.000 0.244 366 G HA3 -0.276 3.686 3.960 0.004 0.000 0.244 366 G C 0.466 175.319 174.900 -0.078 0.000 1.005 366 G CA 0.732 45.784 45.100 -0.079 0.000 0.713 366 G HN 0.545 nan 8.290 nan 0.000 0.515 367 T N -0.954 113.563 114.554 -0.061 0.000 3.010 367 T HA 0.285 4.637 4.350 0.004 0.000 0.252 367 T C 1.095 175.766 174.700 -0.049 0.000 1.047 367 T CA 1.069 63.134 62.100 -0.058 0.000 1.140 367 T CB 0.503 69.339 68.868 -0.054 0.000 0.885 367 T HN 0.287 nan 8.240 nan 0.000 0.464 368 V N 2.808 122.698 119.914 -0.040 0.000 2.370 368 V HA 0.501 4.623 4.120 0.004 0.000 0.283 368 V C -0.576 175.492 176.094 -0.044 0.000 1.023 368 V CA -0.627 61.656 62.300 -0.029 0.000 0.857 368 V CB 1.544 33.361 31.823 -0.010 0.000 0.985 368 V HN 0.045 nan 8.190 nan 0.000 0.443 369 V N 4.130 124.008 119.914 -0.059 0.000 2.540 369 V HA 0.395 4.517 4.120 0.004 0.000 0.302 369 V C -0.007 176.028 176.094 -0.098 0.000 1.035 369 V CA -0.801 61.443 62.300 -0.094 0.000 0.873 369 V CB 2.028 33.760 31.823 -0.151 0.000 0.992 369 V HN 0.923 nan 8.190 nan 0.000 0.428 370 E N 3.176 123.317 120.200 -0.098 0.000 2.129 370 E HA 0.355 4.707 4.350 0.004 0.000 0.283 370 E C -0.910 175.583 176.600 -0.178 0.000 1.080 370 E CA -0.354 55.975 56.400 -0.119 0.000 0.867 370 E CB 1.197 30.852 29.700 -0.076 0.000 1.056 370 E HN 0.530 nan 8.360 nan 0.000 0.404 371 V N 5.243 124.975 119.914 -0.305 0.000 2.530 371 V HA 0.051 4.173 4.120 0.004 0.000 0.282 371 V C 0.239 176.199 176.094 -0.223 0.000 1.048 371 V CA -0.636 61.469 62.300 -0.324 0.000 0.997 371 V CB 1.377 32.868 31.823 -0.554 0.000 0.987 371 V HN 0.469 nan 8.190 nan 0.000 0.477 372 V N 4.701 124.544 119.914 -0.119 0.000 2.439 372 V HA 0.189 4.311 4.120 0.004 0.000 0.271 372 V C 0.170 176.255 176.094 -0.015 0.000 1.040 372 V CA 0.248 62.515 62.300 -0.055 0.000 1.002 372 V CB 0.838 32.640 31.823 -0.036 0.000 1.000 372 V HN 0.941 nan 8.190 nan 0.000 0.477 373 D N 4.214 124.625 120.400 0.019 0.000 2.358 373 D HA 0.216 4.858 4.640 0.004 0.000 0.253 373 D C 0.769 177.110 176.300 0.069 0.000 1.288 373 D CA -0.419 53.627 54.000 0.076 0.000 0.950 373 D CB 1.513 42.410 40.800 0.163 0.000 1.197 373 D HN 0.469 nan 8.370 nan 0.000 0.550 374 E N 2.514 122.747 120.200 0.054 0.000 2.274 374 E HA 0.002 4.354 4.350 0.004 0.000 0.194 374 E C 1.740 178.368 176.600 0.047 0.000 0.996 374 E CA 0.415 56.840 56.400 0.042 0.000 0.840 374 E CB 0.865 30.584 29.700 0.032 0.000 0.772 374 E HN 0.664 nan 8.360 nan 0.000 0.491 375 I N 0.273 120.879 120.570 0.060 0.000 2.400 375 I HA -0.146 4.026 4.170 0.004 0.000 0.248 375 I C 2.066 178.221 176.117 0.062 0.000 1.109 375 I CA 0.882 62.215 61.300 0.055 0.000 1.425 375 I CB -0.028 38.007 38.000 0.059 0.000 1.094 375 I HN -0.054 nan 8.210 nan 0.000 0.425 376 R N 0.781 121.333 120.500 0.086 0.000 2.334 376 R HA 0.328 4.670 4.340 0.004 0.000 0.212 376 R C 0.461 176.818 176.300 0.096 0.000 0.897 376 R CA 0.405 56.561 56.100 0.094 0.000 1.056 376 R CB 0.704 31.078 30.300 0.124 0.000 1.046 376 R HN 0.366 nan 8.270 nan 0.000 0.513 377 G N 1.863 110.716 108.800 0.090 0.000 2.705 377 G HA2 -0.212 3.750 3.960 0.004 0.000 0.686 377 G HA3 -0.212 3.750 3.960 0.004 0.000 0.686 377 G C -1.029 173.939 174.900 0.113 0.000 1.285 377 G CA -1.007 44.143 45.100 0.084 0.000 0.800 377 G HN 0.149 nan 8.290 nan 0.000 0.611 378 N N 0.822 119.566 118.700 0.073 0.000 2.416 378 N HA 0.511 5.253 4.740 0.004 0.000 0.246 378 N C 0.510 176.086 175.510 0.110 0.000 1.260 378 N CA 0.961 54.036 53.050 0.042 0.000 0.897 378 N CB 0.556 39.038 38.487 -0.007 0.000 1.110 378 N HN 1.020 nan 8.380 nan 0.000 0.439 379 H N -1.914 117.181 119.070 0.042 0.000 2.946 379 H HA 0.609 5.167 4.556 0.004 0.000 0.365 379 H C -0.967 174.383 175.328 0.037 0.000 1.197 379 H CA -1.030 55.047 56.048 0.049 0.000 1.131 379 H CB 0.572 30.374 29.762 0.066 0.000 1.849 379 H HN 0.237 nan 8.280 nan 0.000 0.555 380 L N 0.949 122.261 121.223 0.148 0.000 2.399 380 L HA 0.541 4.883 4.340 0.004 0.000 0.266 380 L C 0.372 177.352 176.870 0.183 0.000 1.114 380 L CA -0.376 54.512 54.840 0.080 0.000 0.804 380 L CB 1.623 43.732 42.059 0.083 0.000 1.146 380 L HN 0.840 nan 8.230 nan 0.000 0.451 381 T N 0.484 115.082 114.554 0.073 0.000 2.841 381 T HA 0.503 4.855 4.350 0.004 0.000 0.296 381 T C -1.096 173.618 174.700 0.024 0.000 1.166 381 T CA -0.411 61.742 62.100 0.089 0.000 1.007 381 T CB 1.820 70.773 68.868 0.142 0.000 1.253 381 T HN 0.178 nan 8.240 nan 0.000 0.511 382 V N 2.750 122.674 119.914 0.017 0.000 2.498 382 V HA 0.611 4.733 4.120 0.004 0.000 0.279 382 V C 1.284 177.425 176.094 0.080 0.000 1.048 382 V CA 0.054 62.358 62.300 0.006 0.000 0.967 382 V CB 0.916 32.720 31.823 -0.031 0.000 0.988 382 V HN 1.025 nan 8.190 nan 0.000 0.473 383 G N 2.860 111.669 108.800 0.015 0.000 2.574 383 G HA2 0.580 4.542 3.960 0.004 0.000 0.248 383 G HA3 0.580 4.542 3.960 0.004 0.000 0.248 383 G C 0.023 174.982 174.900 0.099 0.000 1.422 383 G CA -0.191 44.905 45.100 -0.006 0.000 1.051 383 G HN 1.053 nan 8.290 nan 0.000 0.560 384 A N 0.561 123.434 122.820 0.089 0.000 2.404 384 A HA 0.527 4.849 4.320 0.004 0.000 0.273 384 A C -1.120 176.348 177.584 -0.193 0.000 1.144 384 A CA -1.003 51.083 52.037 0.082 0.000 0.806 384 A CB 0.627 19.833 19.000 0.343 0.000 1.080 384 A HN 0.378 nan 8.150 nan 0.000 0.509 385 P HA 0.063 nan 4.420 nan 0.000 0.245 385 P C -0.466 176.561 177.300 -0.455 0.000 1.212 385 P CA 0.548 63.346 63.100 -0.503 0.000 0.774 385 P CB -0.151 31.239 31.700 -0.515 0.000 0.999 386 F N 0.330 120.294 119.950 0.023 0.000 2.444 386 F HA 0.549 5.078 4.527 0.003 0.000 0.342 386 F C 0.561 176.253 175.800 -0.181 0.000 1.121 386 F CA -1.500 56.417 58.000 -0.139 0.000 0.997 386 F CB 1.049 39.931 39.000 -0.197 0.000 1.130 386 F HN -0.443 nan 8.300 nan 0.000 0.454 387 K N 3.740 124.064 120.400 -0.126 0.000 2.206 387 K HA 0.542 4.864 4.320 0.004 0.000 0.264 387 K C -1.343 175.135 176.600 -0.204 0.000 0.967 387 K CA -0.534 55.719 56.287 -0.056 0.000 0.844 387 K CB 1.758 34.240 32.500 -0.030 0.000 1.099 387 K HN 0.499 nan 8.250 nan 0.000 0.441 388 F N -0.067 119.961 119.950 0.130 0.000 2.522 388 F HA 0.155 4.684 4.527 0.004 0.000 0.324 388 F C 1.730 177.585 175.800 0.092 0.000 1.077 388 F CA -0.764 57.327 58.000 0.152 0.000 0.944 388 F CB 1.689 40.874 39.000 0.308 0.000 1.175 388 F HN 0.535 nan 8.300 nan 0.000 0.468 389 S N 0.003 115.855 115.700 0.253 0.000 2.453 389 S HA 0.052 4.525 4.470 0.004 0.000 0.231 389 S C 1.344 176.034 174.600 0.149 0.000 1.005 389 S CA 0.758 59.047 58.200 0.148 0.000 0.949 389 S CB -0.313 62.948 63.200 0.102 0.000 0.774 389 S HN 0.870 nan 8.310 nan 0.000 0.510 390 G N 0.320 109.245 108.800 0.208 0.000 4.100 390 G HA2 0.520 4.482 3.960 0.004 0.000 0.294 390 G HA3 0.520 4.482 3.960 0.004 0.000 0.294 390 G C -0.555 174.479 174.900 0.223 0.000 1.040 390 G CA -0.530 44.667 45.100 0.162 0.000 0.829 390 G HN 0.524 nan 8.290 nan 0.000 0.505 391 F N -0.038 119.942 119.950 0.050 0.000 2.690 391 F HA 0.589 5.118 4.527 0.004 0.000 0.311 391 F C -2.068 173.754 175.800 0.036 0.000 1.111 391 F CA -0.995 56.995 58.000 -0.016 0.000 1.003 391 F CB 1.284 40.191 39.000 -0.154 0.000 1.283 391 F HN -0.084 nan 8.300 nan 0.000 0.442 392 Q N 5.028 124.307 119.800 -0.869 0.000 2.337 392 Q HA 0.442 4.784 4.340 0.004 0.000 0.270 392 Q C -2.766 172.680 176.000 -0.924 0.000 1.043 392 Q CA -1.955 53.352 55.803 -0.826 0.000 0.794 392 Q CB 2.396 30.937 28.738 -0.329 0.000 1.281 392 Q HN 0.425 nan 8.270 nan 0.000 0.446 393 P HA 0.058 nan 4.420 nan 0.000 0.269 393 P C -0.837 176.338 177.300 -0.208 0.000 1.215 393 P CA 0.097 63.024 63.100 -0.287 0.000 0.780 393 P CB 0.615 32.196 31.700 -0.198 0.000 0.898 394 E N 1.815 121.947 120.200 -0.113 0.000 2.267 394 E HA 0.336 4.689 4.350 0.004 0.000 0.248 394 E C -0.553 175.966 176.600 -0.134 0.000 0.899 394 E CA -0.329 56.003 56.400 -0.113 0.000 0.764 394 E CB 0.747 30.419 29.700 -0.046 0.000 1.227 394 E HN 0.359 nan 8.360 nan 0.000 0.421 395 I N 2.971 123.403 120.570 -0.230 0.000 2.342 395 I HA 0.203 4.375 4.170 0.004 0.000 0.291 395 I C 0.393 176.442 176.117 -0.113 0.000 1.010 395 I CA -0.191 60.946 61.300 -0.272 0.000 1.308 395 I CB 1.078 38.773 38.000 -0.509 0.000 1.400 395 I HN 0.395 nan 8.210 nan 0.000 0.488 396 T N 2.781 117.325 114.554 -0.016 0.000 2.908 396 T HA 0.545 4.897 4.350 0.004 0.000 0.290 396 T C -0.154 174.591 174.700 0.074 0.000 1.034 396 T CA -1.193 60.920 62.100 0.022 0.000 1.010 396 T CB 1.529 70.418 68.868 0.035 0.000 1.068 396 T HN 0.682 nan 8.240 nan 0.000 0.481 397 R N 1.435 121.987 120.500 0.085 0.000 2.756 397 R HA 0.546 4.888 4.340 0.004 0.000 0.264 397 R C 0.314 176.714 176.300 0.167 0.000 1.026 397 R CA -0.465 55.723 56.100 0.147 0.000 1.121 397 R CB -0.140 30.248 30.300 0.147 0.000 0.999 397 R HN 0.818 nan 8.270 nan 0.000 0.449 398 A N 3.620 126.553 122.820 0.188 0.000 2.445 398 A HA 0.293 4.615 4.320 0.004 0.000 0.242 398 A C -1.915 175.838 177.584 0.282 0.000 1.075 398 A CA -1.404 50.724 52.037 0.151 0.000 0.777 398 A CB -0.296 18.704 19.000 -0.001 0.000 1.013 398 A HN 0.761 nan 8.150 nan 0.000 0.493 399 P HA 0.250 nan 4.420 nan 0.000 0.275 399 P C -0.486 176.997 177.300 0.304 0.000 1.227 399 P CA -0.059 63.251 63.100 0.350 0.000 0.781 399 P CB 0.519 32.463 31.700 0.406 0.000 0.906 400 L N 2.143 123.444 121.223 0.130 0.000 2.467 400 L HA 0.101 4.443 4.340 0.004 0.000 0.270 400 L C 1.170 178.033 176.870 -0.010 0.000 1.205 400 L CA -0.882 53.973 54.840 0.024 0.000 0.828 400 L CB -0.117 41.929 42.059 -0.022 0.000 1.101 400 L HN 0.294 nan 8.230 nan 0.000 0.479 401 L N 2.750 123.928 121.223 -0.075 0.000 2.534 401 L HA 0.214 4.557 4.340 0.004 0.000 0.271 401 L C 1.035 177.883 176.870 -0.038 0.000 1.178 401 L CA 1.178 55.976 54.840 -0.070 0.000 0.907 401 L CB 0.024 42.015 42.059 -0.114 0.000 1.164 401 L HN 0.789 nan 8.230 nan 0.000 0.482 402 G N 2.939 111.737 108.800 -0.004 0.000 2.168 402 G HA2 -0.377 3.586 3.960 0.004 0.000 0.257 402 G HA3 -0.377 3.586 3.960 0.004 0.000 0.257 402 G C 0.920 175.800 174.900 -0.032 0.000 0.997 402 G CA 0.780 45.884 45.100 0.007 0.000 0.708 402 G HN 0.832 nan 8.290 nan 0.000 0.520 403 E N -0.616 119.518 120.200 -0.110 0.000 2.118 403 E HA -0.169 4.183 4.350 0.004 0.000 0.195 403 E C 1.641 178.017 176.600 -0.375 0.000 0.992 403 E CA 1.544 57.761 56.400 -0.306 0.000 0.804 403 E CB -0.063 29.324 29.700 -0.521 0.000 0.741 403 E HN 0.837 nan 8.360 nan 0.000 0.458 404 H N -1.536 117.556 119.070 0.037 0.000 2.592 404 H HA 0.212 4.770 4.556 0.004 0.000 0.279 404 H C 1.337 176.682 175.328 0.027 0.000 1.089 404 H CA 0.270 56.337 56.048 0.031 0.000 1.150 404 H CB 0.790 30.567 29.762 0.026 0.000 1.575 404 H HN 0.015 nan 8.280 nan 0.000 0.547 405 T N 0.645 115.260 114.554 0.100 0.000 2.635 405 T HA -0.188 4.164 4.350 0.004 0.000 0.267 405 T C 1.348 176.087 174.700 0.064 0.000 1.040 405 T CA 2.008 64.153 62.100 0.076 0.000 1.156 405 T CB -0.122 68.798 68.868 0.087 0.000 0.863 405 T HN 0.434 nan 8.240 nan 0.000 0.430 406 D N 0.412 120.865 120.400 0.090 0.000 2.123 406 D HA -0.043 4.599 4.640 0.004 0.000 0.200 406 D C 2.110 178.446 176.300 0.061 0.000 0.976 406 D CA 0.800 54.847 54.000 0.080 0.000 0.831 406 D CB -0.456 40.415 40.800 0.118 0.000 0.974 406 D HN 0.523 nan 8.370 nan 0.000 0.469 407 E N 0.489 120.736 120.200 0.077 0.000 2.097 407 E HA -0.173 4.179 4.350 0.004 0.000 0.196 407 E C 1.899 178.531 176.600 0.053 0.000 1.000 407 E CA 0.978 57.423 56.400 0.075 0.000 0.804 407 E CB 0.175 29.949 29.700 0.122 0.000 0.740 407 E HN 0.027 nan 8.360 nan 0.000 0.454 408 V N 0.766 120.712 119.914 0.054 0.000 2.407 408 V HA -0.193 3.929 4.120 0.004 0.000 0.245 408 V C 2.330 178.429 176.094 0.008 0.000 1.041 408 V CA 1.213 63.528 62.300 0.025 0.000 1.040 408 V CB -0.305 31.531 31.823 0.022 0.000 0.671 408 V HN 0.327 nan 8.190 nan 0.000 0.455 409 L N -0.411 120.816 121.223 0.006 0.000 2.191 409 L HA -0.181 4.161 4.340 0.004 0.000 0.212 409 L C 2.432 179.302 176.870 0.001 0.000 1.103 409 L CA 1.535 56.371 54.840 -0.007 0.000 0.769 409 L CB -0.536 41.507 42.059 -0.026 0.000 0.908 409 L HN 0.297 nan 8.230 nan 0.000 0.438 410 K N -0.156 120.250 120.400 0.011 0.000 2.228 410 K HA -0.086 4.236 4.320 0.004 0.000 0.202 410 K C 1.823 178.428 176.600 0.009 0.000 1.051 410 K CA 0.711 57.005 56.287 0.012 0.000 0.960 410 K CB 0.103 32.615 32.500 0.020 0.000 0.743 410 K HN 0.329 nan 8.250 nan 0.000 0.458 411 E N 0.724 120.928 120.200 0.007 0.000 2.274 411 E HA -0.071 4.281 4.350 0.004 0.000 0.194 411 E C 1.659 178.258 176.600 -0.001 0.000 0.996 411 E CA 0.475 56.877 56.400 0.002 0.000 0.840 411 E CB 0.118 29.817 29.700 -0.001 0.000 0.772 411 E HN 0.235 nan 8.360 nan 0.000 0.491 412 L N -0.787 120.436 121.223 -0.001 0.000 2.217 412 L HA 0.019 4.361 4.340 0.004 0.000 0.211 412 L C 1.656 178.527 176.870 0.001 0.000 1.107 412 L CA 0.938 55.778 54.840 -0.002 0.000 0.783 412 L CB 0.014 42.072 42.059 -0.002 0.000 0.919 412 L HN 0.367 nan 8.230 nan 0.000 0.442 413 G N -0.867 107.934 108.800 0.002 0.000 2.205 413 G HA2 -0.178 3.784 3.960 0.004 0.000 0.180 413 G HA3 -0.178 3.784 3.960 0.004 0.000 0.180 413 G C -0.092 174.810 174.900 0.004 0.000 1.004 413 G CA -0.636 44.466 45.100 0.003 0.000 0.670 413 G HN 0.031 nan 8.290 nan 0.000 0.496 414 L N 2.889 124.113 121.223 0.003 0.000 2.461 414 L HA 0.418 4.760 4.340 0.004 0.000 0.272 414 L C 0.932 177.805 176.870 0.005 0.000 1.197 414 L CA -0.088 54.753 54.840 0.002 0.000 0.836 414 L CB 0.522 42.578 42.059 -0.004 0.000 1.105 414 L HN 0.463 nan 8.230 nan 0.000 0.477 415 D N 0.680 121.083 120.400 0.006 0.000 2.432 415 D HA 0.064 4.706 4.640 0.004 0.000 0.258 415 D C 0.114 176.421 176.300 0.012 0.000 1.146 415 D CA -0.473 53.532 54.000 0.009 0.000 1.015 415 D CB 0.891 41.696 40.800 0.008 0.000 1.107 415 D HN 0.423 nan 8.370 nan 0.000 0.529 416 D N 0.354 120.764 120.400 0.016 0.000 2.149 416 D HA -0.127 4.515 4.640 0.004 0.000 0.198 416 D C 1.808 178.122 176.300 0.024 0.000 0.990 416 D CA 1.959 55.973 54.000 0.022 0.000 0.839 416 D CB -0.429 40.384 40.800 0.022 0.000 0.948 416 D HN 0.580 nan 8.370 nan 0.000 0.460 417 A N 0.422 123.253 122.820 0.018 0.000 1.929 417 A HA -0.136 4.187 4.320 0.004 0.000 0.216 417 A C 2.110 179.703 177.584 0.015 0.000 1.176 417 A CA 1.467 53.514 52.037 0.018 0.000 0.628 417 A CB -0.299 18.709 19.000 0.014 0.000 0.816 417 A HN 0.115 nan 8.150 nan 0.000 0.444 418 K N -0.268 120.137 120.400 0.008 0.000 2.103 418 K HA 0.054 4.376 4.320 0.004 0.000 0.204 418 K C 1.630 178.222 176.600 -0.013 0.000 1.052 418 K CA 1.165 57.452 56.287 -0.000 0.000 0.945 418 K CB -0.287 32.212 32.500 -0.002 0.000 0.722 418 K HN 0.483 nan 8.250 nan 0.000 0.443 419 I N 0.737 121.299 120.570 -0.013 0.000 2.315 419 I HA -0.263 3.909 4.170 0.004 0.000 0.248 419 I C 2.309 178.420 176.117 -0.010 0.000 1.117 419 I CA 1.076 62.352 61.300 -0.041 0.000 1.404 419 I CB -0.110 37.886 38.000 -0.007 0.000 1.071 419 I HN 0.161 nan 8.210 nan 0.000 0.419 420 K N 0.854 121.283 120.400 0.048 0.000 2.057 420 K HA -0.252 4.070 4.320 0.004 0.000 0.207 420 K C 2.088 178.729 176.600 0.069 0.000 1.049 420 K CA 1.628 57.968 56.287 0.089 0.000 0.931 420 K CB -0.008 32.528 32.500 0.059 0.000 0.714 420 K HN 0.257 nan 8.250 nan 0.000 0.440 421 E N 0.219 120.436 120.200 0.028 0.000 2.152 421 E HA -0.125 4.227 4.350 0.004 0.000 0.192 421 E C 1.919 178.524 176.600 0.008 0.000 0.983 421 E CA 0.561 56.973 56.400 0.020 0.000 0.818 421 E CB 0.100 29.807 29.700 0.010 0.000 0.758 421 E HN 0.271 nan 8.360 nan 0.000 0.467 422 L N 0.298 121.500 121.223 -0.036 0.000 2.093 422 L HA -0.172 4.170 4.340 0.004 0.000 0.208 422 L C 2.502 179.332 176.870 -0.066 0.000 1.085 422 L CA 0.808 55.603 54.840 -0.075 0.000 0.755 422 L CB -0.418 41.558 42.059 -0.139 0.000 0.904 422 L HN 0.267 nan 8.230 nan 0.000 0.435 423 H N -0.294 118.780 119.070 0.007 0.000 2.353 423 H HA -0.069 4.489 4.556 0.004 0.000 0.300 423 H C 2.263 177.593 175.328 0.004 0.000 1.090 423 H CA 1.399 57.449 56.048 0.004 0.000 1.327 423 H CB -0.100 29.664 29.762 0.002 0.000 1.383 423 H HN 0.346 nan 8.280 nan 0.000 0.508 424 A N 1.323 124.218 122.820 0.125 0.000 1.902 424 A HA -0.133 4.189 4.320 0.004 0.000 0.217 424 A C 2.282 179.894 177.584 0.047 0.000 1.181 424 A CA 1.252 53.330 52.037 0.069 0.000 0.623 424 A CB -0.161 18.869 19.000 0.049 0.000 0.818 424 A HN 0.168 nan 8.150 nan 0.000 0.443 425 K N -0.739 119.683 120.400 0.037 0.000 2.432 425 K HA -0.038 4.284 4.320 0.004 0.000 0.196 425 K C -0.163 176.452 176.600 0.026 0.000 1.038 425 K CA 0.707 57.008 56.287 0.024 0.000 0.986 425 K CB -0.007 32.502 32.500 0.014 0.000 0.782 425 K HN 0.669 nan 8.250 nan 0.000 0.485 426 Q N -0.802 119.021 119.800 0.038 0.000 2.504 426 Q HA -0.151 4.192 4.340 0.004 0.000 0.274 426 Q C 0.806 176.823 176.000 0.027 0.000 1.103 426 Q CA 0.528 56.355 55.803 0.040 0.000 0.962 426 Q CB -2.494 26.262 28.738 0.030 0.000 1.322 426 Q HN 0.101 nan 8.270 nan 0.000 0.500 427 V N -1.027 118.896 119.914 0.014 0.000 2.446 427 V HA -0.034 4.088 4.120 0.004 0.000 0.244 427 V C 1.323 177.417 176.094 0.001 0.000 1.039 427 V CA 1.681 63.984 62.300 0.006 0.000 1.045 427 V CB 0.282 32.101 31.823 -0.007 0.000 0.681 427 V HN 0.432 nan 8.190 nan 0.000 0.459 428 V N 0.000 119.904 119.914 -0.016 0.000 2.409 428 V HA 0.000 4.122 4.120 0.004 0.000 0.244 428 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 428 V CB 0.000 31.766 31.823 -0.095 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556