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 1ahf_1_B DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGLYYDET GKIPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKLYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGSGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSSPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VXAVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.235 176.300 -0.108 0.000 1.140 5 M CA 0.000 55.110 55.300 -0.316 0.000 0.988 5 M CB 0.000 32.306 32.600 -0.491 0.000 1.302 6 F N 0.766 120.715 119.950 -0.000 0.000 2.678 6 F HA 0.402 4.926 4.527 -0.005 0.000 0.305 6 F C 1.403 177.203 175.800 -0.001 0.000 1.090 6 F CA 0.087 58.087 58.000 -0.001 0.000 1.272 6 F CB -0.578 38.422 39.000 -0.000 0.000 1.060 6 F HN 0.083 nan 8.300 nan 0.000 0.576 7 E N 0.642 120.912 120.200 0.117 0.000 2.171 7 E HA -0.224 4.123 4.350 -0.005 0.000 0.197 7 E C 1.176 177.816 176.600 0.066 0.000 0.997 7 E CA 1.474 57.917 56.400 0.072 0.000 0.810 7 E CB -0.415 29.300 29.700 0.026 0.000 0.738 7 E HN 0.296 nan 8.360 nan 0.000 0.467 8 N N -0.526 118.216 118.700 0.070 0.000 2.236 8 N HA 0.160 4.897 4.740 -0.005 0.000 0.196 8 N C -0.491 175.050 175.510 0.052 0.000 1.114 8 N CA -0.110 52.971 53.050 0.051 0.000 0.859 8 N CB 0.413 38.923 38.487 0.038 0.000 0.982 8 N HN 0.076 nan 8.380 nan 0.000 0.493 9 I N 1.108 121.722 120.570 0.073 0.000 2.752 9 I HA -0.059 4.108 4.170 -0.005 0.000 0.289 9 I C 0.405 176.538 176.117 0.025 0.000 1.197 9 I CA 0.488 61.816 61.300 0.048 0.000 1.432 9 I CB 0.248 38.273 38.000 0.041 0.000 1.359 9 I HN -0.003 nan 8.210 nan 0.000 0.571 10 T N 5.779 120.341 114.554 0.014 0.000 2.889 10 T HA 0.399 4.746 4.350 -0.005 0.000 0.291 10 T C 0.372 175.070 174.700 -0.003 0.000 0.995 10 T CA -0.505 61.598 62.100 0.006 0.000 1.092 10 T CB 1.254 70.124 68.868 0.004 0.000 0.954 10 T HN 0.731 nan 8.240 nan 0.000 0.506 11 A N 2.374 125.191 122.820 -0.004 0.000 2.440 11 A HA 0.623 4.940 4.320 -0.005 0.000 0.251 11 A C 0.694 178.270 177.584 -0.013 0.000 1.089 11 A CA -0.604 51.427 52.037 -0.011 0.000 0.779 11 A CB -0.128 18.868 19.000 -0.007 0.000 1.022 11 A HN 1.037 nan 8.150 nan 0.000 0.492 12 A N 3.779 126.588 122.820 -0.019 0.000 2.351 12 A HA 0.622 4.939 4.320 -0.005 0.000 0.257 12 A C -1.461 176.112 177.584 -0.019 0.000 1.087 12 A CA -1.051 50.973 52.037 -0.021 0.000 0.798 12 A CB -0.687 18.296 19.000 -0.028 0.000 1.033 12 A HN 0.793 nan 8.150 nan 0.000 0.488 13 P HA 0.456 nan 4.420 nan 0.000 0.274 13 P C -0.282 177.005 177.300 -0.021 0.000 1.260 13 P CA -0.172 62.917 63.100 -0.018 0.000 0.793 13 P CB 0.376 32.063 31.700 -0.021 0.000 1.048 14 A N 0.018 122.829 122.820 -0.016 0.000 2.293 14 A HA 0.218 4.535 4.320 -0.005 0.000 0.302 14 A C 0.171 177.739 177.584 -0.026 0.000 1.119 14 A CA -0.533 51.495 52.037 -0.015 0.000 0.823 14 A CB -0.010 18.990 19.000 0.000 0.000 1.097 14 A HN 0.628 nan 8.150 nan 0.000 0.491 15 D N 2.598 122.980 120.400 -0.030 0.000 2.358 15 D HA 0.113 4.750 4.640 -0.005 0.000 0.258 15 D C -1.284 174.996 176.300 -0.032 0.000 1.223 15 D CA -1.340 52.630 54.000 -0.049 0.000 0.886 15 D CB 1.107 41.875 40.800 -0.054 0.000 1.120 15 D HN 0.209 nan 8.370 nan 0.000 0.482 16 P HA -0.160 nan 4.420 nan 0.000 0.216 16 P C 1.514 178.810 177.300 -0.007 0.000 1.150 16 P CA 1.174 64.260 63.100 -0.024 0.000 0.843 16 P CB 0.434 32.108 31.700 -0.043 0.000 0.787 17 I N -2.041 118.513 120.570 -0.026 0.000 2.522 17 I HA -0.079 4.088 4.170 -0.005 0.000 0.240 17 I C 2.341 178.470 176.117 0.020 0.000 1.078 17 I CA 0.230 61.533 61.300 0.005 0.000 1.422 17 I CB -0.899 37.109 38.000 0.012 0.000 1.188 17 I HN -0.208 nan 8.210 nan 0.000 0.442 18 L N 1.430 122.655 121.223 0.004 0.000 2.013 18 L HA -0.179 4.158 4.340 -0.005 0.000 0.212 18 L C 2.489 179.371 176.870 0.020 0.000 1.073 18 L CA 2.282 57.128 54.840 0.010 0.000 0.753 18 L CB -1.647 40.410 42.059 -0.003 0.000 0.890 18 L HN 0.325 nan 8.230 nan 0.000 0.432 19 G N -1.647 107.163 108.800 0.017 0.000 2.535 19 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.218 19 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.218 19 G C 1.570 176.510 174.900 0.066 0.000 1.122 19 G CA 0.483 45.603 45.100 0.032 0.000 0.769 19 G HN 0.287 nan 8.290 nan 0.000 0.549 20 L N 1.199 122.470 121.223 0.080 0.000 2.068 20 L HA 0.296 4.633 4.340 -0.005 0.000 0.204 20 L C 3.044 180.000 176.870 0.143 0.000 1.076 20 L CA 1.723 56.649 54.840 0.144 0.000 0.753 20 L CB -0.988 41.165 42.059 0.156 0.000 0.910 20 L HN 0.215 nan 8.230 nan 0.000 0.439 21 A N -0.662 122.202 122.820 0.072 0.000 1.948 21 A HA -0.313 4.004 4.320 -0.005 0.000 0.220 21 A C 1.964 179.611 177.584 0.105 0.000 1.177 21 A CA 2.276 54.346 52.037 0.054 0.000 0.636 21 A CB -1.018 17.989 19.000 0.012 0.000 0.815 21 A HN 0.546 nan 8.150 nan 0.000 0.449 22 D N -0.387 120.062 120.400 0.081 0.000 2.084 22 D HA -0.127 4.510 4.640 -0.005 0.000 0.194 22 D C 1.868 178.218 176.300 0.084 0.000 0.990 22 D CA 1.147 55.188 54.000 0.069 0.000 0.826 22 D CB -0.198 40.632 40.800 0.050 0.000 0.971 22 D HN 0.356 nan 8.370 nan 0.000 0.453 23 L N -0.188 121.109 121.223 0.123 0.000 2.051 23 L HA -0.227 4.110 4.340 -0.005 0.000 0.214 23 L C 2.161 179.113 176.870 0.137 0.000 1.076 23 L CA 1.047 55.989 54.840 0.171 0.000 0.758 23 L CB -0.302 41.935 42.059 0.297 0.000 0.890 23 L HN 0.147 nan 8.230 nan 0.000 0.433 24 F N 0.716 120.571 119.950 -0.158 0.000 2.084 24 F HA -0.219 4.305 4.527 -0.005 0.000 0.296 24 F C 2.639 178.299 175.800 -0.233 0.000 1.111 24 F CA 1.521 59.225 58.000 -0.493 0.000 1.224 24 F CB -0.260 38.409 39.000 -0.552 0.000 0.991 24 F HN -0.156 nan 8.300 nan 0.000 0.471 25 R N 0.251 120.744 120.500 -0.011 0.000 2.103 25 R HA -0.148 4.189 4.340 -0.005 0.000 0.242 25 R C 2.226 178.446 176.300 -0.133 0.000 1.142 25 R CA 1.532 57.597 56.100 -0.059 0.000 0.960 25 R CB -0.942 29.385 30.300 0.045 0.000 0.858 25 R HN 0.369 nan 8.270 nan 0.000 0.439 26 A N 0.942 123.711 122.820 -0.084 0.000 2.235 26 A HA -0.057 4.260 4.320 -0.005 0.000 0.208 26 A C 0.073 177.606 177.584 -0.085 0.000 1.172 26 A CA 0.479 52.479 52.037 -0.062 0.000 0.786 26 A CB -0.430 18.562 19.000 -0.013 0.000 0.804 26 A HN 0.375 nan 8.150 nan 0.000 0.479 27 D N -0.712 119.593 120.400 -0.158 0.000 2.280 27 D HA 0.214 4.851 4.640 -0.005 0.000 0.243 27 D C 0.461 176.671 176.300 -0.150 0.000 1.129 27 D CA -0.347 53.580 54.000 -0.122 0.000 0.848 27 D CB 0.762 41.548 40.800 -0.023 0.000 1.107 27 D HN 0.028 nan 8.370 nan 0.000 0.471 28 E N 2.424 122.573 120.200 -0.085 0.000 2.516 28 E HA -0.030 4.317 4.350 -0.005 0.000 0.199 28 E C 0.389 176.948 176.600 -0.068 0.000 1.069 28 E CA 0.153 56.507 56.400 -0.075 0.000 0.876 28 E CB -0.050 29.621 29.700 -0.049 0.000 0.843 28 E HN 0.535 nan 8.360 nan 0.000 0.530 29 R N 1.291 121.753 120.500 -0.064 0.000 2.697 29 R HA -0.048 4.289 4.340 -0.005 0.000 0.265 29 R C -1.235 175.035 176.300 -0.049 0.000 1.009 29 R CA -0.720 55.357 56.100 -0.039 0.000 1.099 29 R CB 0.223 30.518 30.300 -0.008 0.000 0.965 29 R HN -0.021 nan 8.270 nan 0.000 0.428 30 P HA -0.053 nan 4.420 nan 0.000 0.211 30 P C 0.653 177.951 177.300 -0.003 0.000 1.191 30 P CA 1.054 64.144 63.100 -0.016 0.000 0.909 30 P CB -0.014 31.684 31.700 -0.002 0.000 0.770 31 G N 1.178 109.991 108.800 0.022 0.000 3.474 31 G HA2 0.064 4.021 3.960 -0.005 0.000 0.269 31 G HA3 0.064 4.021 3.960 -0.005 0.000 0.269 31 G C 0.283 175.229 174.900 0.077 0.000 1.339 31 G CA -0.445 44.681 45.100 0.043 0.000 1.258 31 G HN 0.342 nan 8.290 nan 0.000 0.560 32 K N 0.235 120.676 120.400 0.068 0.000 2.436 32 K HA 0.292 4.609 4.320 -0.005 0.000 0.275 32 K C -0.541 176.218 176.600 0.264 0.000 0.999 32 K CA 0.069 56.453 56.287 0.161 0.000 0.980 32 K CB 1.164 33.661 32.500 -0.005 0.000 0.919 32 K HN 0.062 nan 8.250 nan 0.000 0.484 33 I N 1.507 122.285 120.570 0.347 0.000 2.530 33 I HA 0.150 4.317 4.170 -0.005 0.000 0.297 33 I C -0.613 175.600 176.117 0.159 0.000 1.011 33 I CA -1.143 60.275 61.300 0.197 0.000 1.107 33 I CB 1.929 39.987 38.000 0.097 0.000 1.285 33 I HN 0.671 nan 8.210 nan 0.000 0.436 34 N N 6.017 124.599 118.700 -0.196 0.000 2.626 34 N HA 0.387 5.124 4.740 -0.005 0.000 0.242 34 N C -0.445 174.896 175.510 -0.281 0.000 1.005 34 N CA -0.370 52.398 53.050 -0.470 0.000 0.905 34 N CB 0.818 38.668 38.487 -1.061 0.000 1.128 34 N HN 0.563 nan 8.380 nan 0.000 0.512 35 L N 1.722 122.885 121.223 -0.099 0.000 2.741 35 L HA 0.432 4.769 4.340 -0.005 0.000 0.237 35 L C 1.732 178.626 176.870 0.039 0.000 1.178 35 L CA -0.321 54.491 54.840 -0.047 0.000 0.973 35 L CB 0.309 42.339 42.059 -0.047 0.000 1.255 35 L HN 0.486 nan 8.230 nan 0.000 0.498 36 G N 0.850 109.660 108.800 0.018 0.000 2.561 36 G HA2 -0.016 3.941 3.960 -0.005 0.000 0.208 36 G HA3 -0.016 3.941 3.960 -0.005 0.000 0.208 36 G C 0.555 175.520 174.900 0.109 0.000 1.510 36 G CA -0.294 44.844 45.100 0.064 0.000 0.941 36 G HN 0.153 nan 8.290 nan 0.000 0.478 37 I N 1.938 122.549 120.570 0.069 0.000 2.752 37 I HA 0.357 4.524 4.170 -0.005 0.000 0.287 37 I C 1.001 177.227 176.117 0.182 0.000 1.188 37 I CA -0.122 61.245 61.300 0.113 0.000 1.427 37 I CB 0.673 38.689 38.000 0.026 0.000 1.365 37 I HN 0.234 nan 8.210 nan 0.000 0.585 38 G N 8.427 117.417 108.800 0.316 0.000 2.508 38 G HA2 0.432 4.389 3.960 -0.005 0.000 0.301 38 G HA3 0.432 4.389 3.960 -0.005 0.000 0.301 38 G C -0.725 174.195 174.900 0.033 0.000 0.965 38 G CA -0.384 44.882 45.100 0.276 0.000 1.339 38 G HN 0.532 nan 8.290 nan 0.000 0.455 39 L N 1.945 123.136 121.223 -0.053 0.000 2.410 39 L HA 0.328 4.665 4.340 -0.005 0.000 0.270 39 L C -0.678 176.141 176.870 -0.084 0.000 0.983 39 L CA -1.345 53.331 54.840 -0.275 0.000 0.822 39 L CB 2.449 44.164 42.059 -0.573 0.000 1.285 39 L HN 0.541 nan 8.230 nan 0.000 0.409 40 Y N 2.673 122.976 120.300 0.004 0.000 2.377 40 Y HA 0.362 4.909 4.550 -0.005 0.000 0.330 40 Y C -1.152 174.734 175.900 -0.024 0.000 1.108 40 Y CA 0.063 58.212 58.100 0.082 0.000 1.308 40 Y CB 0.389 38.973 38.460 0.207 0.000 1.216 40 Y HN 0.322 nan 8.280 nan 0.000 0.518 41 Y N 3.831 123.622 120.300 -0.848 0.000 2.549 41 Y HA 0.303 4.849 4.550 -0.006 0.000 0.339 41 Y C -0.208 175.245 175.900 -0.744 0.000 1.053 41 Y CA -1.040 56.742 58.100 -0.530 0.000 1.105 41 Y CB 1.248 39.523 38.460 -0.307 0.000 1.258 41 Y HN 0.685 nan 8.280 nan 0.000 0.478 42 D N -0.788 119.563 120.400 -0.082 0.000 2.440 42 D HA 0.206 4.843 4.640 -0.005 0.000 0.258 42 D C 0.391 176.699 176.300 0.014 0.000 1.092 42 D CA -0.627 53.376 54.000 0.005 0.000 1.016 42 D CB 0.771 41.670 40.800 0.164 0.000 1.141 42 D HN 0.520 nan 8.370 nan 0.000 0.552 43 E N -0.693 119.529 120.200 0.037 0.000 2.169 43 E HA -0.247 4.100 4.350 -0.005 0.000 0.202 43 E C 1.657 178.271 176.600 0.023 0.000 1.016 43 E CA 2.473 58.887 56.400 0.024 0.000 0.817 43 E CB -0.885 28.838 29.700 0.038 0.000 0.736 43 E HN 0.725 nan 8.360 nan 0.000 0.462 44 T N -2.795 111.785 114.554 0.043 0.000 3.194 44 T HA 0.269 4.616 4.350 -0.005 0.000 0.251 44 T C 1.452 176.185 174.700 0.055 0.000 1.132 44 T CA 0.348 62.474 62.100 0.044 0.000 1.028 44 T CB -0.149 68.750 68.868 0.051 0.000 0.976 44 T HN 0.397 nan 8.240 nan 0.000 0.535 45 G N 0.618 109.455 108.800 0.063 0.000 2.143 45 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.248 45 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.248 45 G C -0.126 174.916 174.900 0.235 0.000 0.991 45 G CA 0.333 45.496 45.100 0.105 0.000 0.689 45 G HN 0.826 nan 8.290 nan 0.000 0.522 46 K N -0.333 120.174 120.400 0.179 0.000 2.295 46 K HA 0.808 5.125 4.320 -0.005 0.000 0.239 46 K C -0.139 176.491 176.600 0.051 0.000 0.991 46 K CA -1.435 54.933 56.287 0.135 0.000 0.845 46 K CB 0.891 33.446 32.500 0.092 0.000 1.197 46 K HN 0.101 nan 8.250 nan 0.000 0.441 47 I N 4.601 125.145 120.570 -0.043 0.000 2.377 47 I HA 0.286 4.453 4.170 -0.005 0.000 0.282 47 I C -1.918 174.237 176.117 0.064 0.000 1.091 47 I CA -1.555 59.699 61.300 -0.078 0.000 1.207 47 I CB 0.803 38.662 38.000 -0.234 0.000 1.429 47 I HN 0.419 nan 8.210 nan 0.000 0.491 48 P HA 0.299 nan 4.420 nan 0.000 0.278 48 P C -0.433 176.944 177.300 0.128 0.000 1.258 48 P CA -0.425 62.746 63.100 0.120 0.000 0.811 48 P CB 1.293 33.070 31.700 0.129 0.000 1.063 49 V N 2.159 122.131 119.914 0.098 0.000 2.498 49 V HA 0.062 4.179 4.120 -0.005 0.000 0.279 49 V C 0.944 177.085 176.094 0.079 0.000 1.048 49 V CA -0.606 61.746 62.300 0.087 0.000 0.967 49 V CB 0.424 32.291 31.823 0.075 0.000 0.988 49 V HN 0.377 nan 8.190 nan 0.000 0.473 50 L N 4.253 125.522 121.223 0.077 0.000 2.482 50 L HA 0.093 4.430 4.340 -0.005 0.000 0.273 50 L C 1.921 178.829 176.870 0.062 0.000 1.228 50 L CA 1.281 56.161 54.840 0.066 0.000 0.827 50 L CB 0.730 42.841 42.059 0.087 0.000 1.099 50 L HN 0.940 nan 8.230 nan 0.000 0.494 51 T N -2.467 112.117 114.554 0.049 0.000 2.985 51 T HA -0.090 4.257 4.350 -0.005 0.000 0.266 51 T C 1.810 176.540 174.700 0.049 0.000 1.076 51 T CA 1.044 63.170 62.100 0.044 0.000 1.135 51 T CB -0.147 68.740 68.868 0.032 0.000 0.890 51 T HN 0.702 nan 8.240 nan 0.000 0.480 52 S N 1.117 116.855 115.700 0.064 0.000 2.383 52 S HA -0.079 4.388 4.470 -0.005 0.000 0.229 52 S C 2.015 176.652 174.600 0.063 0.000 1.030 52 S CA 1.251 59.496 58.200 0.075 0.000 1.002 52 S CB -1.106 62.177 63.200 0.138 0.000 0.829 52 S HN 0.367 nan 8.310 nan 0.000 0.467 53 V N 2.374 122.333 119.914 0.074 0.000 2.270 53 V HA -0.119 3.998 4.120 -0.005 0.000 0.245 53 V C 2.838 178.956 176.094 0.041 0.000 1.043 53 V CA 1.769 64.099 62.300 0.050 0.000 1.014 53 V CB -0.585 31.279 31.823 0.067 0.000 0.645 53 V HN 0.409 nan 8.190 nan 0.000 0.447 54 K N -0.039 120.393 120.400 0.053 0.000 2.103 54 K HA -0.163 4.154 4.320 -0.005 0.000 0.207 54 K C 2.195 178.827 176.600 0.053 0.000 1.048 54 K CA 1.121 57.441 56.287 0.055 0.000 0.930 54 K CB -0.361 32.169 32.500 0.051 0.000 0.716 54 K HN 0.322 nan 8.250 nan 0.000 0.444 55 K N 0.547 120.975 120.400 0.047 0.000 2.032 55 K HA -0.084 4.233 4.320 -0.005 0.000 0.209 55 K C 2.143 178.778 176.600 0.060 0.000 1.048 55 K CA 1.346 57.661 56.287 0.047 0.000 0.927 55 K CB -0.369 32.150 32.500 0.032 0.000 0.712 55 K HN 0.130 nan 8.250 nan 0.000 0.441 56 A N 1.465 124.306 122.820 0.034 0.000 1.933 56 A HA -0.174 4.143 4.320 -0.005 0.000 0.218 56 A C 2.017 179.649 177.584 0.079 0.000 1.175 56 A CA 1.506 53.561 52.037 0.030 0.000 0.628 56 A CB -0.363 18.608 19.000 -0.049 0.000 0.814 56 A HN 0.393 nan 8.150 nan 0.000 0.444 57 E N -0.841 119.393 120.200 0.057 0.000 2.110 57 E HA -0.251 4.096 4.350 -0.005 0.000 0.193 57 E C 2.207 178.867 176.600 0.101 0.000 0.988 57 E CA 1.304 57.759 56.400 0.093 0.000 0.804 57 E CB -0.123 29.658 29.700 0.134 0.000 0.745 57 E HN 0.813 nan 8.360 nan 0.000 0.458 58 Q N -0.024 119.832 119.800 0.093 0.000 2.046 58 Q HA -0.220 4.117 4.340 -0.005 0.000 0.200 58 Q C 2.002 178.044 176.000 0.069 0.000 0.975 58 Q CA 1.386 57.232 55.803 0.071 0.000 0.836 58 Q CB -0.192 28.588 28.738 0.071 0.000 0.896 58 Q HN 0.338 nan 8.270 nan 0.000 0.428 59 Y N 0.631 120.928 120.300 -0.005 0.000 2.128 59 Y HA -0.253 4.294 4.550 -0.004 0.000 0.284 59 Y C 1.654 177.546 175.900 -0.014 0.000 1.154 59 Y CA 1.792 59.885 58.100 -0.013 0.000 1.149 59 Y CB -0.158 38.289 38.460 -0.023 0.000 0.976 59 Y HN 0.118 nan 8.280 nan 0.000 0.505 60 L N -0.493 120.757 121.223 0.046 0.000 2.056 60 L HA -0.231 4.106 4.340 -0.005 0.000 0.207 60 L C 2.609 179.423 176.870 -0.094 0.000 1.078 60 L CA 1.088 55.900 54.840 -0.047 0.000 0.749 60 L CB -0.708 41.376 42.059 0.042 0.000 0.901 60 L HN 0.341 nan 8.230 nan 0.000 0.433 61 L N 0.057 121.260 121.223 -0.033 0.000 2.043 61 L HA -0.282 4.055 4.340 -0.005 0.000 0.212 61 L C 2.421 179.238 176.870 -0.088 0.000 1.075 61 L CA 1.858 56.675 54.840 -0.038 0.000 0.752 61 L CB -0.151 41.902 42.059 -0.010 0.000 0.891 61 L HN 0.405 nan 8.230 nan 0.000 0.432 62 E N -0.694 119.424 120.200 -0.137 0.000 2.122 62 E HA -0.142 4.205 4.350 -0.005 0.000 0.190 62 E C 1.596 178.063 176.600 -0.222 0.000 0.977 62 E CA 1.297 57.602 56.400 -0.158 0.000 0.820 62 E CB 0.083 29.691 29.700 -0.153 0.000 0.770 62 E HN 0.595 nan 8.360 nan 0.000 0.462 63 N N 0.149 118.627 118.700 -0.370 0.000 2.415 63 N HA 0.015 4.752 4.740 -0.005 0.000 0.174 63 N C 0.361 175.744 175.510 -0.213 0.000 1.048 63 N CA 0.080 52.910 53.050 -0.368 0.000 0.895 63 N CB 0.404 38.481 38.487 -0.682 0.000 1.036 63 N HN 0.030 nan 8.380 nan 0.000 0.449 67 T N 0.380 114.909 114.554 -0.041 0.000 2.840 67 T HA 0.553 4.900 4.350 -0.005 0.000 0.317 67 T C -1.488 173.182 174.700 -0.051 0.000 1.401 67 T CA -0.599 61.475 62.100 -0.043 0.000 1.028 67 T CB 2.096 70.943 68.868 -0.035 0.000 1.317 67 T HN 0.113 nan 8.240 nan 0.000 0.495 68 K N 2.210 122.568 120.400 -0.070 0.000 2.537 68 K HA 0.367 4.684 4.320 -0.005 0.000 0.206 68 K C 0.503 177.025 176.600 -0.130 0.000 1.041 68 K CA -0.354 55.880 56.287 -0.089 0.000 1.090 68 K CB 0.332 32.778 32.500 -0.090 0.000 0.833 68 K HN 0.487 nan 8.250 nan 0.000 0.493 69 L N 2.502 123.666 121.223 -0.098 0.000 2.653 69 L HA -0.116 4.221 4.340 -0.005 0.000 0.288 69 L C -0.238 176.608 176.870 -0.040 0.000 1.243 69 L CA 0.476 55.270 54.840 -0.078 0.000 0.906 69 L CB 0.091 42.142 42.059 -0.013 0.000 1.154 69 L HN 0.230 nan 8.230 nan 0.000 0.498 70 Y N 4.549 124.848 120.300 -0.002 0.000 2.904 70 Y HA -0.111 4.436 4.550 -0.005 0.000 0.336 70 Y C 0.785 176.685 175.900 0.001 0.000 1.263 70 Y CA 0.344 58.445 58.100 0.001 0.000 1.547 70 Y CB 0.105 38.568 38.460 0.004 0.000 1.272 70 Y HN 0.416 nan 8.280 nan 0.000 0.596 71 L N 2.325 123.655 121.223 0.178 0.000 2.439 71 L HA 0.443 4.780 4.340 -0.005 0.000 0.259 71 L C 1.192 178.119 176.870 0.095 0.000 1.129 71 L CA -0.643 54.256 54.840 0.099 0.000 0.803 71 L CB 0.418 42.508 42.059 0.052 0.000 1.161 71 L HN 0.801 nan 8.230 nan 0.000 0.462 72 G N 0.126 108.966 108.800 0.067 0.000 2.614 72 G HA2 0.183 4.140 3.960 -0.005 0.000 0.239 72 G HA3 0.183 4.140 3.960 -0.005 0.000 0.239 72 G C 0.903 175.830 174.900 0.045 0.000 1.240 72 G CA -0.395 44.735 45.100 0.050 0.000 0.842 72 G HN 0.669 nan 8.290 nan 0.000 0.584 73 I N 0.446 121.022 120.570 0.010 0.000 2.315 73 I HA -0.188 3.979 4.170 -0.005 0.000 0.251 73 I C 1.979 178.110 176.117 0.023 0.000 1.125 73 I CA 1.662 62.955 61.300 -0.011 0.000 1.392 73 I CB 0.019 37.970 38.000 -0.082 0.000 1.065 73 I HN 0.607 nan 8.210 nan 0.000 0.424 74 D N -0.052 120.378 120.400 0.049 0.000 2.339 74 D HA 0.203 4.840 4.640 -0.005 0.000 0.217 74 D C 1.047 177.434 176.300 0.146 0.000 1.050 74 D CA 0.740 54.814 54.000 0.123 0.000 0.856 74 D CB -0.112 40.837 40.800 0.247 0.000 0.922 74 D HN 0.338 nan 8.370 nan 0.000 0.518 75 G N 0.833 109.687 108.800 0.090 0.000 2.615 75 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.218 75 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.218 75 G C -0.591 174.344 174.900 0.058 0.000 1.339 75 G CA -0.422 44.704 45.100 0.044 0.000 0.884 75 G HN 0.270 nan 8.290 nan 0.000 0.559 76 I N 3.346 123.927 120.570 0.019 0.000 2.421 76 I HA 0.179 4.346 4.170 -0.005 0.000 0.291 76 I C -0.585 175.613 176.117 0.134 0.000 1.089 76 I CA -1.440 59.891 61.300 0.052 0.000 1.354 76 I CB 1.455 39.457 38.000 0.003 0.000 1.413 76 I HN 0.345 nan 8.210 nan 0.000 0.513 77 P HA -0.250 nan 4.420 nan 0.000 0.216 77 P C 1.386 178.737 177.300 0.086 0.000 1.157 77 P CA 1.296 64.453 63.100 0.095 0.000 0.880 77 P CB 0.295 32.034 31.700 0.065 0.000 0.791 78 E N -1.117 119.124 120.200 0.069 0.000 2.150 78 E HA -0.174 4.173 4.350 -0.005 0.000 0.193 78 E C 1.798 178.420 176.600 0.037 0.000 0.985 78 E CA 0.629 57.050 56.400 0.034 0.000 0.814 78 E CB -1.046 28.663 29.700 0.014 0.000 0.752 78 E HN 0.160 nan 8.360 nan 0.000 0.466 79 F N 0.127 120.031 119.950 -0.076 0.000 2.134 79 F HA -0.017 4.507 4.527 -0.004 0.000 0.299 79 F C 1.958 177.725 175.800 -0.054 0.000 1.097 79 F CA 2.008 59.941 58.000 -0.111 0.000 1.264 79 F CB -0.774 38.158 39.000 -0.112 0.000 1.001 79 F HN 0.083 nan 8.300 nan 0.000 0.479 80 G N 0.162 108.994 108.800 0.054 0.000 2.480 80 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.216 80 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.216 80 G C 1.779 176.611 174.900 -0.113 0.000 1.200 80 G CA 1.008 46.091 45.100 -0.028 0.000 0.782 80 G HN 0.329 nan 8.290 nan 0.000 0.554 81 R N -0.607 119.856 120.500 -0.062 0.000 2.096 81 R HA -0.106 4.231 4.340 -0.005 0.000 0.240 81 R C 2.742 178.986 176.300 -0.092 0.000 1.139 81 R CA 1.908 57.975 56.100 -0.055 0.000 0.952 81 R CB -0.824 29.456 30.300 -0.032 0.000 0.854 81 R HN 0.428 nan 8.270 nan 0.000 0.436 82 C N -0.942 118.272 119.300 -0.144 0.000 2.435 82 C HA -0.045 4.412 4.460 -0.005 0.000 0.279 82 C C 2.517 177.393 174.990 -0.191 0.000 1.321 82 C CA 1.142 60.063 59.018 -0.162 0.000 1.752 82 C CB -0.841 26.775 27.740 -0.207 0.000 1.959 82 C HN 0.585 nan 8.230 nan 0.000 0.500 83 T N 0.736 115.110 114.554 -0.299 0.000 2.708 83 T HA -0.203 4.144 4.350 -0.005 0.000 0.266 83 T C 1.824 176.396 174.700 -0.214 0.000 1.037 83 T CA 1.413 63.355 62.100 -0.263 0.000 1.146 83 T CB -0.313 68.325 68.868 -0.383 0.000 0.865 83 T HN 0.644 nan 8.240 nan 0.000 0.435 84 Q N 0.663 120.371 119.800 -0.153 0.000 2.135 84 Q HA -0.137 4.200 4.340 -0.005 0.000 0.204 84 Q C 2.356 178.316 176.000 -0.067 0.000 0.981 84 Q CA 1.243 56.995 55.803 -0.085 0.000 0.856 84 Q CB -0.167 28.638 28.738 0.111 0.000 0.902 84 Q HN 0.654 nan 8.270 nan 0.000 0.425 85 E N 0.550 120.723 120.200 -0.044 0.000 2.150 85 E HA -0.135 4.212 4.350 -0.005 0.000 0.193 85 E C 2.030 178.610 176.600 -0.033 0.000 0.985 85 E CA 0.612 57.005 56.400 -0.011 0.000 0.814 85 E CB -0.032 29.666 29.700 -0.005 0.000 0.752 85 E HN 0.347 nan 8.360 nan 0.000 0.466 86 L N 0.484 121.666 121.223 -0.069 0.000 2.109 86 L HA -0.160 4.177 4.340 -0.005 0.000 0.207 86 L C 2.199 179.011 176.870 -0.097 0.000 1.086 86 L CA 0.364 55.176 54.840 -0.046 0.000 0.760 86 L CB -0.052 41.991 42.059 -0.026 0.000 0.910 86 L HN 0.170 nan 8.230 nan 0.000 0.437 87 L N -1.081 119.984 121.223 -0.263 0.000 1.973 87 L HA -0.159 4.178 4.340 -0.005 0.000 0.208 87 L C 2.178 178.781 176.870 -0.444 0.000 1.073 87 L CA 2.075 56.620 54.840 -0.492 0.000 0.746 87 L CB -1.084 40.260 42.059 -1.191 0.000 0.891 87 L HN 0.087 nan 8.230 nan 0.000 0.433 88 F N -1.184 118.749 119.950 -0.028 0.000 2.374 88 F HA 0.495 5.019 4.527 -0.005 0.000 0.291 88 F C 1.383 177.166 175.800 -0.029 0.000 1.084 88 F CA 0.267 58.239 58.000 -0.045 0.000 1.413 88 F CB -0.788 38.181 39.000 -0.051 0.000 1.099 88 F HN 0.161 nan 8.300 nan 0.000 0.534 89 G N -0.201 108.679 108.800 0.133 0.000 2.354 89 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.582 89 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.582 89 G C 0.243 175.177 174.900 0.058 0.000 1.316 89 G CA -0.348 44.797 45.100 0.075 0.000 0.995 89 G HN 0.035 nan 8.290 nan 0.000 0.573 90 K N -0.486 119.936 120.400 0.037 0.000 1.969 90 K HA 0.031 4.348 4.320 -0.005 0.000 0.216 90 K C 2.137 178.752 176.600 0.025 0.000 1.048 90 K CA 1.949 58.251 56.287 0.025 0.000 0.948 90 K CB -0.549 31.961 32.500 0.016 0.000 0.726 90 K HN 0.862 nan 8.250 nan 0.000 0.442 91 G N 0.685 109.498 108.800 0.021 0.000 3.639 91 G HA2 0.069 4.026 3.960 -0.005 0.000 0.279 91 G HA3 0.069 4.026 3.960 -0.005 0.000 0.279 91 G C -0.487 174.421 174.900 0.013 0.000 1.312 91 G CA -0.281 44.827 45.100 0.013 0.000 1.355 91 G HN 0.179 nan 8.290 nan 0.000 0.595 92 S N -0.212 115.502 115.700 0.025 0.000 2.565 92 S HA 0.492 4.959 4.470 -0.005 0.000 0.276 92 S C 1.796 176.380 174.600 -0.026 0.000 1.326 92 S CA 0.144 58.348 58.200 0.008 0.000 1.045 92 S CB 1.170 64.399 63.200 0.049 0.000 0.918 92 S HN 0.511 nan 8.310 nan 0.000 0.505 93 A N 4.748 127.537 122.820 -0.050 0.000 1.883 93 A HA -0.049 4.269 4.320 -0.005 0.000 0.217 93 A C 1.975 179.504 177.584 -0.091 0.000 1.186 93 A CA 1.461 53.461 52.037 -0.062 0.000 0.624 93 A CB -0.938 18.022 19.000 -0.065 0.000 0.822 93 A HN 0.788 nan 8.150 nan 0.000 0.444 94 L N -0.210 120.917 121.223 -0.161 0.000 2.089 94 L HA -0.242 4.095 4.340 -0.005 0.000 0.213 94 L C 2.328 179.113 176.870 -0.141 0.000 1.079 94 L CA 1.764 56.464 54.840 -0.232 0.000 0.758 94 L CB -0.541 41.198 42.059 -0.534 0.000 0.891 94 L HN 0.465 nan 8.230 nan 0.000 0.433 95 I N -1.535 118.986 120.570 -0.081 0.000 2.339 95 I HA -0.188 3.979 4.170 -0.005 0.000 0.245 95 I C 1.920 178.019 176.117 -0.029 0.000 1.096 95 I CA 1.045 62.329 61.300 -0.028 0.000 1.408 95 I CB -0.419 37.592 38.000 0.019 0.000 1.092 95 I HN 0.325 nan 8.210 nan 0.000 0.423 96 N N 1.008 119.690 118.700 -0.030 0.000 2.244 96 N HA -0.149 4.588 4.740 -0.005 0.000 0.183 96 N C 0.555 176.048 175.510 -0.029 0.000 1.016 96 N CA 0.939 53.975 53.050 -0.024 0.000 0.866 96 N CB -0.025 38.450 38.487 -0.019 0.000 0.980 96 N HN 0.301 nan 8.380 nan 0.000 0.430 97 D N 0.863 121.238 120.400 -0.042 0.000 2.336 97 D HA 0.034 4.671 4.640 -0.005 0.000 0.229 97 D C 0.077 176.352 176.300 -0.041 0.000 1.061 97 D CA 0.300 54.276 54.000 -0.040 0.000 0.875 97 D CB 0.121 40.894 40.800 -0.046 0.000 0.904 97 D HN -0.040 nan 8.370 nan 0.000 0.525 98 K N -0.110 120.263 120.400 -0.044 0.000 3.035 98 K HA -0.262 4.055 4.320 -0.005 0.000 0.262 98 K C 0.787 177.353 176.600 -0.058 0.000 1.024 98 K CA 0.257 56.517 56.287 -0.045 0.000 0.748 98 K CB -1.456 31.026 32.500 -0.030 0.000 1.247 98 K HN 0.277 nan 8.250 nan 0.000 0.482 99 R N -0.227 120.228 120.500 -0.075 0.000 2.334 99 R HA 0.190 4.527 4.340 -0.005 0.000 0.216 99 R C 0.134 176.372 176.300 -0.104 0.000 0.905 99 R CA 0.760 56.810 56.100 -0.083 0.000 1.064 99 R CB 0.651 30.888 30.300 -0.105 0.000 1.046 99 R HN 0.309 nan 8.270 nan 0.000 0.508 100 A N 0.500 123.253 122.820 -0.112 0.000 2.398 100 A HA 0.623 4.940 4.320 -0.005 0.000 0.301 100 A C -1.111 176.373 177.584 -0.165 0.000 1.041 100 A CA -0.869 51.108 52.037 -0.101 0.000 0.711 100 A CB 1.210 20.198 19.000 -0.020 0.000 1.240 100 A HN 0.034 nan 8.150 nan 0.000 0.420 101 R N 1.407 121.717 120.500 -0.316 0.000 2.437 101 R HA 0.649 4.986 4.340 -0.005 0.000 0.310 101 R C -1.064 174.928 176.300 -0.512 0.000 0.955 101 R CA -0.291 55.396 56.100 -0.687 0.000 0.851 101 R CB 1.725 31.057 30.300 -1.612 0.000 1.161 101 R HN 0.705 nan 8.270 nan 0.000 0.446 102 T N 1.387 115.784 114.554 -0.262 0.000 2.797 102 T HA 0.628 4.975 4.350 -0.005 0.000 0.279 102 T C -0.476 174.377 174.700 0.256 0.000 0.991 102 T CA -0.556 61.561 62.100 0.028 0.000 0.979 102 T CB 1.812 70.700 68.868 0.033 0.000 0.943 102 T HN 0.589 nan 8.240 nan 0.000 0.444 103 A N 3.062 126.098 122.820 0.359 0.000 2.318 103 A HA 0.616 4.933 4.320 -0.005 0.000 0.324 103 A C -0.018 177.749 177.584 0.305 0.000 1.170 103 A CA -0.790 51.468 52.037 0.368 0.000 0.810 103 A CB 0.908 20.084 19.000 0.293 0.000 1.198 103 A HN 0.787 nan 8.150 nan 0.000 0.484 104 Q N 1.779 121.746 119.800 0.278 0.000 2.286 104 Q HA 0.484 4.821 4.340 -0.005 0.000 0.257 104 Q C -0.204 175.850 176.000 0.090 0.000 0.941 104 Q CA 0.171 56.092 55.803 0.196 0.000 0.912 104 Q CB 0.633 29.276 28.738 -0.159 0.000 1.192 104 Q HN 0.831 nan 8.270 nan 0.000 0.410 105 T N 0.347 114.939 114.554 0.064 0.000 2.864 105 T HA 0.582 4.929 4.350 -0.005 0.000 0.289 105 T C -2.736 171.893 174.700 -0.117 0.000 1.082 105 T CA -2.117 59.992 62.100 0.017 0.000 1.009 105 T CB 1.650 70.578 68.868 0.101 0.000 1.234 105 T HN 0.467 nan 8.240 nan 0.000 0.526 106 P HA 0.424 nan 4.420 nan 0.000 0.252 106 P C 0.665 177.901 177.300 -0.107 0.000 1.727 106 P CA 0.777 63.732 63.100 -0.241 0.000 1.134 106 P CB -0.366 31.097 31.700 -0.395 0.000 1.876 107 G N 2.440 111.205 108.800 -0.058 0.000 2.746 107 G HA2 -0.094 3.863 3.960 -0.005 0.000 0.685 107 G HA3 -0.094 3.863 3.960 -0.005 0.000 0.685 107 G C 0.907 175.802 174.900 -0.009 0.000 1.350 107 G CA -0.507 44.580 45.100 -0.023 0.000 0.837 107 G HN 0.422 nan 8.290 nan 0.000 0.564 108 G N -0.694 108.086 108.800 -0.034 0.000 2.509 108 G HA2 0.155 4.112 3.960 -0.005 0.000 0.218 108 G HA3 0.155 4.112 3.960 -0.005 0.000 0.218 108 G C 1.958 176.872 174.900 0.023 0.000 1.124 108 G CA 2.006 47.083 45.100 -0.039 0.000 0.776 108 G HN 1.119 nan 8.290 nan 0.000 0.547 109 S N 0.416 116.149 115.700 0.054 0.000 2.371 109 S HA -0.013 4.454 4.470 -0.005 0.000 0.224 109 S C 2.520 177.171 174.600 0.085 0.000 1.029 109 S CA 1.063 59.341 58.200 0.130 0.000 0.978 109 S CB -0.373 62.914 63.200 0.144 0.000 0.833 109 S HN 0.481 nan 8.310 nan 0.000 0.466 110 G N 0.860 109.693 108.800 0.056 0.000 2.443 110 G HA2 0.015 3.972 3.960 -0.005 0.000 0.219 110 G HA3 0.015 3.972 3.960 -0.005 0.000 0.219 110 G C 1.371 176.336 174.900 0.109 0.000 1.131 110 G CA 0.809 45.949 45.100 0.066 0.000 0.775 110 G HN 0.551 nan 8.290 nan 0.000 0.547 111 A N -0.035 122.842 122.820 0.095 0.000 2.067 111 A HA 0.353 4.670 4.320 -0.005 0.000 0.217 111 A C 2.278 179.937 177.584 0.125 0.000 1.156 111 A CA 0.479 52.586 52.037 0.117 0.000 0.683 111 A CB -0.132 18.928 19.000 0.101 0.000 0.808 111 A HN 0.355 nan 8.150 nan 0.000 0.455 112 L N -1.370 119.915 121.223 0.102 0.000 2.127 112 L HA -0.046 4.292 4.340 -0.005 0.000 0.203 112 L C 2.692 179.564 176.870 0.004 0.000 1.080 112 L CA 1.143 56.028 54.840 0.076 0.000 0.768 112 L CB -0.298 41.791 42.059 0.050 0.000 0.924 112 L HN 0.349 nan 8.230 nan 0.000 0.444 113 R N 0.452 120.954 120.500 0.004 0.000 2.070 113 R HA -0.125 4.212 4.340 -0.005 0.000 0.233 113 R C 2.033 178.384 176.300 0.086 0.000 1.137 113 R CA 1.844 57.949 56.100 0.008 0.000 0.945 113 R CB -1.098 29.224 30.300 0.035 0.000 0.845 113 R HN 0.072 nan 8.270 nan 0.000 0.430 114 V N 1.079 121.065 119.914 0.121 0.000 2.324 114 V HA -0.272 3.845 4.120 -0.005 0.000 0.250 114 V C 2.382 178.586 176.094 0.184 0.000 1.060 114 V CA 2.137 64.517 62.300 0.134 0.000 1.042 114 V CB -1.033 30.867 31.823 0.127 0.000 0.650 114 V HN 0.574 nan 8.190 nan 0.000 0.450 115 A N -0.419 122.526 122.820 0.208 0.000 1.898 115 A HA -0.049 4.268 4.320 -0.005 0.000 0.216 115 A C 2.430 180.238 177.584 0.372 0.000 1.181 115 A CA 1.910 54.130 52.037 0.304 0.000 0.620 115 A CB -0.760 18.418 19.000 0.297 0.000 0.819 115 A HN 0.569 nan 8.150 nan 0.000 0.442 116 A N 0.440 123.450 122.820 0.316 0.000 1.851 116 A HA -0.246 4.071 4.320 -0.005 0.000 0.216 116 A C 1.777 179.497 177.584 0.228 0.000 1.195 116 A CA 2.045 54.276 52.037 0.322 0.000 0.622 116 A CB -0.810 18.316 19.000 0.210 0.000 0.831 116 A HN 0.442 nan 8.150 nan 0.000 0.444 117 D N -1.313 119.194 120.400 0.178 0.000 2.178 117 D HA -0.126 4.511 4.640 -0.005 0.000 0.201 117 D C 1.569 177.973 176.300 0.174 0.000 0.980 117 D CA 1.304 55.386 54.000 0.137 0.000 0.842 117 D CB -0.395 40.469 40.800 0.107 0.000 0.948 117 D HN 0.531 nan 8.370 nan 0.000 0.472 118 F N 0.861 120.857 119.950 0.077 0.000 2.113 118 F HA -0.127 4.397 4.527 -0.005 0.000 0.297 118 F C 1.976 177.825 175.800 0.081 0.000 1.103 118 F CA 0.789 58.832 58.000 0.071 0.000 1.248 118 F CB -0.308 38.742 39.000 0.084 0.000 0.999 118 F HN -0.152 nan 8.300 nan 0.000 0.475 119 L N 0.981 122.215 121.223 0.019 0.000 2.017 119 L HA -0.097 4.240 4.340 -0.005 0.000 0.208 119 L C 2.722 179.542 176.870 -0.082 0.000 1.073 119 L CA 2.077 56.858 54.840 -0.097 0.000 0.745 119 L CB -1.501 40.625 42.059 0.112 0.000 0.894 119 L HN 0.271 nan 8.230 nan 0.000 0.432 120 A N -1.292 121.533 122.820 0.007 0.000 2.019 120 A HA -0.214 4.103 4.320 -0.005 0.000 0.219 120 A C 2.208 179.776 177.584 -0.026 0.000 1.164 120 A CA 1.887 53.928 52.037 0.008 0.000 0.644 120 A CB -0.338 18.690 19.000 0.047 0.000 0.805 120 A HN 0.425 nan 8.150 nan 0.000 0.449 121 K N -0.884 119.486 120.400 -0.049 0.000 2.348 121 K HA 0.157 4.474 4.320 -0.005 0.000 0.194 121 K C 0.780 177.318 176.600 -0.103 0.000 1.052 121 K CA 0.585 56.841 56.287 -0.052 0.000 1.004 121 K CB 0.324 32.815 32.500 -0.016 0.000 0.873 121 K HN 0.317 nan 8.250 nan 0.000 0.523 122 N N 0.343 118.909 118.700 -0.224 0.000 2.171 122 N HA 0.029 4.766 4.740 -0.005 0.000 0.212 122 N C -0.119 175.243 175.510 -0.247 0.000 1.184 122 N CA 0.397 53.288 53.050 -0.265 0.000 0.888 122 N CB 1.368 39.605 38.487 -0.418 0.000 1.038 122 N HN 0.241 nan 8.380 nan 0.000 0.517 123 T N -2.526 111.905 114.554 -0.205 0.000 2.804 123 T HA 0.297 4.644 4.350 -0.005 0.000 0.290 123 T C 0.499 175.165 174.700 -0.057 0.000 1.099 123 T CA -0.570 61.456 62.100 -0.124 0.000 1.011 123 T CB 1.476 70.268 68.868 -0.127 0.000 1.291 123 T HN -0.084 nan 8.240 nan 0.000 0.523 124 S N -0.066 115.622 115.700 -0.020 0.000 2.618 124 S HA 0.357 4.824 4.470 -0.005 0.000 0.242 124 S C 0.322 174.932 174.600 0.016 0.000 0.972 124 S CA -0.597 57.604 58.200 0.001 0.000 1.004 124 S CB -0.803 62.406 63.200 0.015 0.000 0.778 124 S HN 0.646 nan 8.310 nan 0.000 0.459 125 V N 1.911 121.831 119.914 0.011 0.000 2.637 125 V HA 0.372 4.489 4.120 -0.005 0.000 0.296 125 V C 0.252 176.355 176.094 0.015 0.000 1.046 125 V CA 0.089 62.405 62.300 0.027 0.000 1.066 125 V CB 0.947 32.787 31.823 0.027 0.000 0.968 125 V HN 0.391 nan 8.190 nan 0.000 0.483 134 W N 5.814 126.956 121.300 -0.265 0.000 2.332 134 W HA 0.706 5.363 4.660 -0.005 0.000 0.306 134 W C 0.236 176.684 176.519 -0.118 0.000 1.149 134 W CA -0.048 57.205 57.345 -0.155 0.000 1.271 134 W CB 1.750 31.115 29.460 -0.159 0.000 1.243 134 W HN 0.844 nan 8.180 nan 0.000 0.459 135 V N 1.821 121.701 119.914 -0.057 0.000 2.864 135 V HA 0.727 4.844 4.120 -0.005 0.000 0.314 135 V C 0.289 175.949 176.094 -0.724 0.000 1.073 135 V CA -1.070 61.087 62.300 -0.240 0.000 0.956 135 V CB 1.360 33.110 31.823 -0.121 0.000 1.023 135 V HN 0.515 nan 8.190 nan 0.000 0.435 136 S N 3.275 118.371 115.700 -1.006 0.000 2.576 136 S HA 0.221 4.688 4.470 -0.005 0.000 0.272 136 S C -0.014 174.315 174.600 -0.453 0.000 1.352 136 S CA -0.165 57.331 58.200 -1.172 0.000 1.021 136 S CB 0.390 63.071 63.200 -0.864 0.000 0.887 136 S HN 1.243 nan 8.310 nan 0.000 0.542 137 N N 2.281 120.819 118.700 -0.270 0.000 2.442 137 N HA 0.441 5.178 4.740 -0.005 0.000 0.274 137 N C -3.084 172.470 175.510 0.074 0.000 1.002 137 N CA -1.826 51.190 53.050 -0.056 0.000 0.910 137 N CB 1.932 40.414 38.487 -0.008 0.000 1.244 137 N HN 0.437 nan 8.380 nan 0.000 0.492 138 P HA 0.338 nan 4.420 nan 0.000 0.279 138 P C -0.716 176.581 177.300 -0.005 0.000 1.276 138 P CA -0.391 62.723 63.100 0.024 0.000 0.801 138 P CB 1.383 33.101 31.700 0.030 0.000 1.127 139 S N -1.572 114.135 115.700 0.011 0.000 2.685 139 S HA 0.460 4.927 4.470 -0.005 0.000 0.282 139 S C -1.890 172.786 174.600 0.127 0.000 1.159 139 S CA -0.622 57.636 58.200 0.096 0.000 0.833 139 S CB 0.287 63.628 63.200 0.234 0.000 1.151 139 S HN 0.449 nan 8.310 nan 0.000 0.485 140 W N 4.327 125.610 121.300 -0.027 0.000 2.446 140 W HA 0.351 5.009 4.660 -0.004 0.000 0.316 140 W C -2.051 174.360 176.519 -0.179 0.000 1.376 140 W CA -1.788 55.432 57.345 -0.209 0.000 1.300 140 W CB 0.396 29.608 29.460 -0.414 0.000 1.351 140 W HN 0.515 nan 8.180 nan 0.000 0.530 141 P HA -0.313 nan 4.420 nan 0.000 0.217 141 P C 1.225 178.173 177.300 -0.585 0.000 1.148 141 P CA 2.015 64.877 63.100 -0.397 0.000 0.834 141 P CB 0.249 31.755 31.700 -0.325 0.000 0.783 142 N N -1.417 116.537 118.700 -1.243 0.000 2.364 142 N HA -0.147 4.590 4.740 -0.005 0.000 0.183 142 N C 1.589 176.739 175.510 -0.600 0.000 1.022 142 N CA 0.791 53.158 53.050 -1.139 0.000 0.883 142 N CB -0.675 36.825 38.487 -1.644 0.000 0.965 142 N HN 0.349 nan 8.380 nan 0.000 0.438 143 H N -0.493 118.368 119.070 -0.347 0.000 2.319 143 H HA -0.187 4.366 4.556 -0.005 0.000 0.297 143 H C 1.947 177.331 175.328 0.092 0.000 1.097 143 H CA 1.721 57.803 56.048 0.057 0.000 1.285 143 H CB 0.101 30.050 29.762 0.312 0.000 1.368 143 H HN 0.287 nan 8.280 nan 0.000 0.495 144 K N 0.942 121.424 120.400 0.136 0.000 2.097 144 K HA -0.084 4.233 4.320 -0.005 0.000 0.205 144 K C 2.103 178.727 176.600 0.041 0.000 1.050 144 K CA 1.829 58.182 56.287 0.110 0.000 0.938 144 K CB -0.066 32.465 32.500 0.051 0.000 0.718 144 K HN 0.100 nan 8.250 nan 0.000 0.442 145 S N 1.203 116.868 115.700 -0.059 0.000 2.356 145 S HA -0.175 4.292 4.470 -0.005 0.000 0.223 145 S C 2.123 176.666 174.600 -0.095 0.000 1.032 145 S CA 1.208 59.358 58.200 -0.084 0.000 1.005 145 S CB -1.021 62.099 63.200 -0.134 0.000 0.867 145 S HN 0.337 nan 8.310 nan 0.000 0.449 146 V N 1.182 120.988 119.914 -0.180 0.000 2.287 146 V HA -0.177 3.940 4.120 -0.005 0.000 0.248 146 V C 1.932 177.867 176.094 -0.265 0.000 1.053 146 V CA 1.794 63.932 62.300 -0.270 0.000 1.027 146 V CB -1.000 30.614 31.823 -0.348 0.000 0.646 146 V HN 0.342 nan 8.190 nan 0.000 0.447 147 F N 1.534 121.502 119.950 0.032 0.000 2.113 147 F HA 0.004 4.528 4.527 -0.005 0.000 0.297 147 F C 2.436 178.234 175.800 -0.003 0.000 1.103 147 F CA 2.018 60.028 58.000 0.017 0.000 1.248 147 F CB -1.321 37.680 39.000 0.002 0.000 0.999 147 F HN 0.227 nan 8.300 nan 0.000 0.475 148 N N -0.283 118.501 118.700 0.140 0.000 2.205 148 N HA -0.178 4.559 4.740 -0.005 0.000 0.186 148 N C 1.767 177.300 175.510 0.038 0.000 1.015 148 N CA 1.328 54.416 53.050 0.063 0.000 0.862 148 N CB -0.197 38.304 38.487 0.024 0.000 0.986 148 N HN 0.157 nan 8.380 nan 0.000 0.429 149 S N 0.341 116.053 115.700 0.020 0.000 2.423 149 S HA -0.010 4.457 4.470 -0.005 0.000 0.231 149 S C 1.749 176.365 174.600 0.026 0.000 1.014 149 S CA 0.684 58.889 58.200 0.008 0.000 0.965 149 S CB 0.080 63.271 63.200 -0.015 0.000 0.785 149 S HN 0.417 nan 8.310 nan 0.000 0.495 150 A N 0.416 123.268 122.820 0.053 0.000 2.278 150 A HA 0.535 4.852 4.320 -0.005 0.000 0.212 150 A C 1.561 179.183 177.584 0.063 0.000 1.213 150 A CA 0.527 52.605 52.037 0.068 0.000 0.840 150 A CB -0.801 18.267 19.000 0.112 0.000 0.866 150 A HN 0.785 nan 8.150 nan 0.000 0.489 151 G N -1.551 107.280 108.800 0.051 0.000 2.148 151 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.254 151 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.254 151 G C 0.011 174.933 174.900 0.037 0.000 0.981 151 G CA 0.437 45.558 45.100 0.035 0.000 0.670 151 G HN 0.311 nan 8.290 nan 0.000 0.528 155 V N 4.777 124.587 119.914 -0.174 0.000 2.347 155 V HA 0.580 4.697 4.120 -0.005 0.000 0.280 155 V C -0.003 175.892 176.094 -0.332 0.000 1.021 155 V CA -0.624 61.536 62.300 -0.233 0.000 0.847 155 V CB 1.166 32.932 31.823 -0.095 0.000 0.990 155 V HN 0.546 nan 8.190 nan 0.000 0.444 156 R N 3.205 123.365 120.500 -0.568 0.000 2.828 156 R HA 0.721 5.058 4.340 -0.005 0.000 0.264 156 R C -0.543 175.488 176.300 -0.448 0.000 1.022 156 R CA -0.782 54.887 56.100 -0.718 0.000 1.021 156 R CB 1.984 31.426 30.300 -1.431 0.000 1.163 156 R HN 0.736 nan 8.270 nan 0.000 0.494 157 E N 0.800 120.878 120.200 -0.203 0.000 2.288 157 E HA 0.358 4.705 4.350 -0.005 0.000 0.268 157 E C -1.190 175.558 176.600 0.245 0.000 0.885 157 E CA -0.845 55.540 56.400 -0.025 0.000 0.767 157 E CB 2.133 31.788 29.700 -0.075 0.000 1.220 157 E HN 0.458 nan 8.360 nan 0.000 0.427 158 Y N -0.574 119.847 120.300 0.201 0.000 2.409 158 Y HA 0.753 5.300 4.550 -0.005 0.000 0.343 158 Y C -0.280 175.693 175.900 0.121 0.000 0.973 158 Y CA -1.645 56.552 58.100 0.161 0.000 1.064 158 Y CB 0.790 39.284 38.460 0.056 0.000 1.207 158 Y HN 0.556 nan 8.280 nan 0.000 0.452 159 A N 2.803 125.787 122.820 0.273 0.000 2.531 159 A HA 0.264 4.581 4.320 -0.005 0.000 0.236 159 A C -0.581 177.206 177.584 0.338 0.000 1.062 159 A CA 0.493 52.660 52.037 0.216 0.000 0.760 159 A CB -0.176 18.905 19.000 0.135 0.000 0.995 159 A HN 1.083 nan 8.150 nan 0.000 0.501 160 Y N 0.624 120.983 120.300 0.099 0.000 2.689 160 Y HA 0.221 4.767 4.550 -0.006 0.000 0.265 160 Y C -0.444 175.533 175.900 0.127 0.000 1.175 160 Y CA 0.020 58.179 58.100 0.099 0.000 1.120 160 Y CB 0.234 38.688 38.460 -0.010 0.000 1.356 160 Y HN 0.661 nan 8.280 nan 0.000 0.505 161 Y N 2.651 122.953 120.300 0.003 0.000 2.331 161 Y HA 0.417 4.964 4.550 -0.006 0.000 0.338 161 Y C -0.662 175.220 175.900 -0.030 0.000 0.992 161 Y CA -1.707 56.367 58.100 -0.043 0.000 1.121 161 Y CB 0.798 39.331 38.460 0.122 0.000 1.184 161 Y HN 0.089 nan 8.280 nan 0.000 0.469 162 D N 5.130 125.180 120.400 -0.583 0.000 2.453 162 D HA 0.251 4.888 4.640 -0.005 0.000 0.223 162 D C 0.823 176.516 176.300 -1.012 0.000 1.183 162 D CA 0.449 54.092 54.000 -0.595 0.000 0.933 162 D CB 0.730 41.305 40.800 -0.374 0.000 1.038 162 D HN 0.761 nan 8.370 nan 0.000 0.513 163 A N 4.011 126.336 122.820 -0.824 0.000 1.908 163 A HA -0.215 4.102 4.320 -0.005 0.000 0.218 163 A C 1.903 179.075 177.584 -0.686 0.000 1.181 163 A CA 1.363 53.001 52.037 -0.665 0.000 0.627 163 A CB -0.331 18.549 19.000 -0.201 0.000 0.818 163 A HN 0.647 nan 8.150 nan 0.000 0.445 164 E N -0.410 119.486 120.200 -0.506 0.000 2.110 164 E HA -0.137 4.210 4.350 -0.005 0.000 0.193 164 E C 1.442 177.680 176.600 -0.603 0.000 0.988 164 E CA 1.215 57.341 56.400 -0.457 0.000 0.804 164 E CB -0.169 29.370 29.700 -0.268 0.000 0.745 164 E HN 0.667 nan 8.360 nan 0.000 0.458 165 N N -0.484 117.872 118.700 -0.573 0.000 2.322 165 N HA -0.020 4.717 4.740 -0.005 0.000 0.181 165 N C -0.685 174.600 175.510 -0.375 0.000 1.088 165 N CA 0.150 52.948 53.050 -0.420 0.000 0.885 165 N CB 0.595 38.953 38.487 -0.216 0.000 1.013 165 N HN 0.181 nan 8.380 nan 0.000 0.472 166 H N 0.417 119.260 119.070 -0.379 0.000 2.904 166 H HA -0.100 4.453 4.556 -0.005 0.000 0.333 166 H C -0.355 174.958 175.328 -0.026 0.000 1.271 166 H CA 1.065 56.975 56.048 -0.231 0.000 1.183 166 H CB -2.165 27.433 29.762 -0.273 0.000 1.519 166 H HN 0.328 nan 8.280 nan 0.000 0.441 167 T N -2.351 112.158 114.554 -0.074 0.000 2.711 167 T HA 0.441 4.788 4.350 -0.005 0.000 0.302 167 T C 0.055 174.715 174.700 -0.067 0.000 1.373 167 T CA -1.133 60.974 62.100 0.012 0.000 1.000 167 T CB 2.354 71.202 68.868 -0.034 0.000 1.483 167 T HN 0.159 nan 8.240 nan 0.000 0.499 168 L N 1.898 123.063 121.223 -0.097 0.000 2.325 168 L HA 0.280 4.617 4.340 -0.005 0.000 0.284 168 L C -0.361 176.406 176.870 -0.172 0.000 1.089 168 L CA -0.075 54.607 54.840 -0.262 0.000 0.836 168 L CB 0.430 42.341 42.059 -0.247 0.000 1.184 168 L HN 0.746 nan 8.230 nan 0.000 0.444 169 D N 4.419 124.704 120.400 -0.191 0.000 2.508 169 D HA -0.050 4.588 4.640 -0.005 0.000 0.224 169 D C 0.928 177.228 176.300 0.001 0.000 1.171 169 D CA -0.041 53.908 54.000 -0.086 0.000 1.006 169 D CB 0.284 41.028 40.800 -0.092 0.000 1.073 169 D HN 0.395 nan 8.370 nan 0.000 0.513 170 F N 2.667 122.543 119.950 -0.124 0.000 2.025 170 F HA -0.277 4.248 4.527 -0.003 0.000 0.297 170 F C 2.096 177.874 175.800 -0.038 0.000 1.132 170 F CA 1.948 59.899 58.000 -0.081 0.000 1.191 170 F CB -0.001 38.957 39.000 -0.070 0.000 0.963 170 F HN 0.417 nan 8.300 nan 0.000 0.481 171 D N 0.077 120.485 120.400 0.013 0.000 2.117 171 D HA -0.214 4.423 4.640 -0.005 0.000 0.197 171 D C 2.223 178.473 176.300 -0.082 0.000 0.987 171 D CA 1.349 55.309 54.000 -0.067 0.000 0.829 171 D CB -1.121 39.671 40.800 -0.013 0.000 0.961 171 D HN 0.375 nan 8.370 nan 0.000 0.460 172 A N 1.286 124.079 122.820 -0.045 0.000 1.917 172 A HA -0.160 4.157 4.320 -0.005 0.000 0.219 172 A C 2.322 179.894 177.584 -0.020 0.000 1.182 172 A CA 1.661 53.684 52.037 -0.024 0.000 0.633 172 A CB -0.924 18.070 19.000 -0.010 0.000 0.819 172 A HN 0.292 nan 8.150 nan 0.000 0.448 173 L N -0.123 121.072 121.223 -0.047 0.000 1.955 173 L HA -0.152 4.185 4.340 -0.005 0.000 0.213 173 L C 2.323 179.104 176.870 -0.149 0.000 1.072 173 L CA 2.143 56.967 54.840 -0.026 0.000 0.755 173 L CB -0.453 41.580 42.059 -0.044 0.000 0.888 173 L HN 0.431 nan 8.230 nan 0.000 0.432 174 I N 0.182 120.573 120.570 -0.299 0.000 2.185 174 I HA -0.406 3.761 4.170 -0.005 0.000 0.246 174 I C 2.040 178.075 176.117 -0.137 0.000 1.088 174 I CA 2.258 63.394 61.300 -0.273 0.000 1.347 174 I CB -0.570 37.202 38.000 -0.380 0.000 1.041 174 I HN 0.496 nan 8.210 nan 0.000 0.415 175 N N -0.383 118.256 118.700 -0.102 0.000 2.309 175 N HA -0.119 4.619 4.740 -0.005 0.000 0.182 175 N C 1.887 177.369 175.510 -0.046 0.000 1.018 175 N CA 0.996 54.013 53.050 -0.056 0.000 0.876 175 N CB 0.010 38.477 38.487 -0.034 0.000 0.972 175 N HN 0.175 nan 8.380 nan 0.000 0.434 176 S N 0.713 116.385 115.700 -0.046 0.000 2.368 176 S HA 0.058 4.525 4.470 -0.005 0.000 0.224 176 S C 1.816 176.306 174.600 -0.183 0.000 1.029 176 S CA 0.687 58.874 58.200 -0.021 0.000 0.988 176 S CB -0.089 63.163 63.200 0.087 0.000 0.838 176 S HN 0.245 nan 8.310 nan 0.000 0.462 177 L N 1.533 122.575 121.223 -0.301 0.000 2.291 177 L HA -0.043 4.294 4.340 -0.005 0.000 0.214 177 L C 1.854 178.551 176.870 -0.289 0.000 1.120 177 L CA 0.551 55.046 54.840 -0.575 0.000 0.799 177 L CB -0.659 41.019 42.059 -0.635 0.000 0.925 177 L HN 0.226 nan 8.230 nan 0.000 0.446 178 N N 0.482 119.133 118.700 -0.082 0.000 2.258 178 N HA -0.240 4.497 4.740 -0.005 0.000 0.187 178 N C 1.697 177.196 175.510 -0.018 0.000 1.012 178 N CA 1.050 54.109 53.050 0.015 0.000 0.870 178 N CB -0.109 38.377 38.487 -0.003 0.000 0.977 178 N HN 0.320 nan 8.380 nan 0.000 0.434 179 E N 0.055 120.188 120.200 -0.111 0.000 2.482 179 E HA 0.128 4.475 4.350 -0.005 0.000 0.196 179 E C -0.267 176.296 176.600 -0.061 0.000 1.047 179 E CA -0.036 56.343 56.400 -0.035 0.000 0.869 179 E CB -0.035 29.701 29.700 0.060 0.000 0.836 179 E HN 0.290 nan 8.360 nan 0.000 0.520 180 A N 1.166 123.752 122.820 -0.389 0.000 2.320 180 A HA 0.249 4.566 4.320 -0.005 0.000 0.287 180 A C -0.161 177.525 177.584 0.171 0.000 1.181 180 A CA -0.526 51.248 52.037 -0.437 0.000 0.831 180 A CB 0.351 18.425 19.000 -1.543 0.000 1.102 180 A HN 0.267 nan 8.150 nan 0.000 0.513 181 Q N 0.922 120.882 119.800 0.267 0.000 2.396 181 Q HA 0.494 4.831 4.340 -0.005 0.000 0.221 181 Q C 0.411 176.618 176.000 0.345 0.000 1.025 181 Q CA -0.237 55.725 55.803 0.264 0.000 0.946 181 Q CB 0.814 29.673 28.738 0.201 0.000 1.224 181 Q HN 0.853 nan 8.270 nan 0.000 0.539 182 A N 0.007 122.956 122.820 0.216 0.000 2.407 182 A HA 0.482 4.799 4.320 -0.005 0.000 0.248 182 A C 1.000 178.710 177.584 0.211 0.000 1.082 182 A CA 0.509 52.662 52.037 0.193 0.000 0.785 182 A CB -0.321 18.714 19.000 0.057 0.000 1.020 182 A HN 0.954 nan 8.150 nan 0.000 0.489 183 G N 1.037 109.977 108.800 0.234 0.000 2.159 183 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.256 183 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.256 183 G C -0.157 174.864 174.900 0.203 0.000 0.977 183 G CA 0.420 45.633 45.100 0.188 0.000 0.652 183 G HN 0.849 nan 8.290 nan 0.000 0.531 184 D N 0.014 120.581 120.400 0.279 0.000 2.210 184 D HA 0.528 5.166 4.640 -0.005 0.000 0.249 184 D C 0.532 176.952 176.300 0.201 0.000 1.078 184 D CA -0.244 53.906 54.000 0.250 0.000 0.875 184 D CB 1.749 42.733 40.800 0.307 0.000 1.175 184 D HN 0.098 nan 8.370 nan 0.000 0.440 185 V N 2.967 122.960 119.914 0.133 0.000 2.432 185 V HA 0.175 4.292 4.120 -0.005 0.000 0.271 185 V C 0.203 176.292 176.094 -0.008 0.000 1.046 185 V CA -0.566 61.775 62.300 0.067 0.000 0.945 185 V CB 1.450 33.264 31.823 -0.015 0.000 0.992 185 V HN 0.292 nan 8.190 nan 0.000 0.471 186 V N 7.996 127.872 119.914 -0.063 0.000 2.328 186 V HA 0.468 4.585 4.120 -0.005 0.000 0.278 186 V C -0.450 175.380 176.094 -0.440 0.000 1.021 186 V CA -0.716 61.393 62.300 -0.319 0.000 0.838 186 V CB 1.368 32.769 31.823 -0.704 0.000 0.999 186 V HN 0.713 nan 8.190 nan 0.000 0.447 187 L N 8.909 129.887 121.223 -0.409 0.000 2.315 187 L HA 0.581 4.918 4.340 -0.005 0.000 0.283 187 L C -0.877 175.744 176.870 -0.415 0.000 1.089 187 L CA 0.244 54.885 54.840 -0.333 0.000 0.833 187 L CB -0.096 41.814 42.059 -0.249 0.000 1.170 187 L HN 0.550 nan 8.230 nan 0.000 0.442 188 F N 3.610 123.411 119.950 -0.249 0.000 2.508 188 F HA 0.432 4.956 4.527 -0.005 0.000 0.325 188 F C 0.529 176.281 175.800 -0.080 0.000 1.090 188 F CA -0.670 57.202 58.000 -0.214 0.000 0.945 188 F CB 1.087 39.716 39.000 -0.619 0.000 1.156 188 F HN 0.374 nan 8.300 nan 0.000 0.463 189 H N 1.627 120.847 119.070 0.250 0.000 2.723 189 H HA 0.123 4.676 4.556 -0.005 0.000 0.294 189 H C 1.049 176.609 175.328 0.386 0.000 1.079 189 H CA 0.139 56.362 56.048 0.293 0.000 1.411 189 H CB 1.597 31.541 29.762 0.302 0.000 1.439 189 H HN 0.991 nan 8.280 nan 0.000 0.474 190 G N 3.290 112.313 108.800 0.371 0.000 2.476 190 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.218 190 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.218 190 G C 0.596 175.701 174.900 0.342 0.000 1.164 190 G CA 1.233 46.374 45.100 0.069 0.000 0.768 190 G HN 0.767 nan 8.290 nan 0.000 0.560 191 C N -5.487 114.152 119.300 0.566 0.000 3.292 191 C HA 0.512 4.969 4.460 -0.005 0.000 0.338 191 C C 0.274 175.550 174.990 0.476 0.000 1.323 191 C CA -0.939 58.405 59.018 0.544 0.000 1.232 191 C CB 0.601 28.662 27.740 0.534 0.000 1.517 191 C HN 0.981 nan 8.230 nan 0.000 0.470 192 C N 2.523 122.032 119.300 0.349 0.000 4.067 192 C HA -0.121 4.336 4.460 -0.005 0.000 0.305 192 C C 0.537 175.634 174.990 0.177 0.000 1.305 192 C CA 1.123 60.239 59.018 0.164 0.000 2.111 192 C CB -3.205 24.491 27.740 -0.074 0.000 1.339 192 C HN 1.273 nan 8.230 nan 0.000 0.668 193 H N 1.851 121.037 119.070 0.194 0.000 3.192 193 H HA 0.005 4.558 4.556 -0.005 0.000 0.295 193 H C 0.520 175.870 175.328 0.037 0.000 0.943 193 H CA 1.305 57.412 56.048 0.097 0.000 1.416 193 H CB 0.463 30.211 29.762 -0.024 0.000 1.434 193 H HN 0.696 nan 8.280 nan 0.000 0.565 194 N N 7.312 125.780 118.700 -0.386 0.000 2.437 194 N HA 0.149 4.886 4.740 -0.005 0.000 0.259 194 N C -2.184 173.020 175.510 -0.510 0.000 0.983 194 N CA -2.291 50.607 53.050 -0.255 0.000 0.937 194 N CB 1.499 40.006 38.487 0.033 0.000 1.122 194 N HN 0.391 nan 8.380 nan 0.000 0.499 195 P HA 0.122 nan 4.420 nan 0.000 0.275 195 P C 0.802 177.819 177.300 -0.473 0.000 1.310 195 P CA 0.235 63.036 63.100 -0.499 0.000 0.904 195 P CB 0.271 31.601 31.700 -0.617 0.000 1.381 196 T N -4.065 110.313 114.554 -0.293 0.000 2.896 196 T HA 0.165 4.512 4.350 -0.005 0.000 0.263 196 T C 1.724 176.452 174.700 0.047 0.000 1.050 196 T CA 1.467 63.384 62.100 -0.306 0.000 1.140 196 T CB -1.169 67.446 68.868 -0.421 0.000 0.877 196 T HN 0.179 nan 8.240 nan 0.000 0.457 197 G N 1.376 110.273 108.800 0.163 0.000 2.175 197 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.244 197 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.244 197 G C 0.017 175.055 174.900 0.230 0.000 0.982 197 G CA 0.063 45.279 45.100 0.193 0.000 0.641 197 G HN 0.644 nan 8.290 nan 0.000 0.527 198 I N 1.735 122.460 120.570 0.258 0.000 2.354 198 I HA 0.473 4.640 4.170 -0.005 0.000 0.292 198 I C -0.850 175.437 176.117 0.284 0.000 0.989 198 I CA -0.697 60.750 61.300 0.245 0.000 1.188 198 I CB 1.330 39.462 38.000 0.221 0.000 1.342 198 I HN -0.055 nan 8.210 nan 0.000 0.457 199 D N 7.175 127.720 120.400 0.240 0.000 2.457 199 D HA 0.493 5.130 4.640 -0.005 0.000 0.240 199 D C -2.452 173.890 176.300 0.071 0.000 1.041 199 D CA -1.268 52.887 54.000 0.259 0.000 0.861 199 D CB 1.890 42.917 40.800 0.378 0.000 1.394 199 D HN 0.202 nan 8.370 nan 0.000 0.473 200 P HA 0.065 nan 4.420 nan 0.000 0.269 200 P C 0.237 177.397 177.300 -0.234 0.000 1.217 200 P CA -0.233 62.604 63.100 -0.438 0.000 0.783 200 P CB 0.196 31.284 31.700 -1.021 0.000 0.898 201 T N -0.901 113.548 114.554 -0.174 0.000 2.849 201 T HA 0.093 4.440 4.350 -0.005 0.000 0.284 201 T C 1.121 175.902 174.700 0.135 0.000 1.004 201 T CA -0.623 61.479 62.100 0.002 0.000 1.021 201 T CB 0.204 69.029 68.868 -0.071 0.000 1.013 201 T HN 0.137 nan 8.240 nan 0.000 0.527 202 L N 1.071 122.426 121.223 0.220 0.000 2.127 202 L HA -0.071 4.266 4.340 -0.005 0.000 0.211 202 L C 2.550 179.543 176.870 0.205 0.000 1.089 202 L CA 1.746 56.757 54.840 0.284 0.000 0.757 202 L CB -1.141 41.025 42.059 0.177 0.000 0.899 202 L HN 0.816 nan 8.230 nan 0.000 0.434 203 E N -0.982 119.267 120.200 0.081 0.000 2.072 203 E HA -0.225 4.122 4.350 -0.005 0.000 0.190 203 E C 1.975 178.571 176.600 -0.006 0.000 0.982 203 E CA 1.123 57.542 56.400 0.032 0.000 0.803 203 E CB -0.471 29.221 29.700 -0.013 0.000 0.755 203 E HN 0.660 nan 8.360 nan 0.000 0.453 204 Q N 0.325 120.024 119.800 -0.169 0.000 2.096 204 Q HA -0.160 4.177 4.340 -0.005 0.000 0.204 204 Q C 2.060 178.094 176.000 0.056 0.000 0.982 204 Q CA 1.622 57.200 55.803 -0.374 0.000 0.850 204 Q CB -0.389 27.830 28.738 -0.864 0.000 0.901 204 Q HN 0.378 nan 8.270 nan 0.000 0.422 205 W N 1.243 122.611 121.300 0.113 0.000 2.358 205 W HA -0.217 4.439 4.660 -0.006 0.000 0.303 205 W C 2.496 179.109 176.519 0.155 0.000 1.208 205 W CA 0.811 58.289 57.345 0.222 0.000 1.274 205 W CB 0.028 29.614 29.460 0.210 0.000 1.138 205 W HN 0.241 nan 8.180 nan 0.000 0.515 206 Q N -0.410 119.585 119.800 0.326 0.000 2.030 206 Q HA -0.205 4.132 4.340 -0.005 0.000 0.204 206 Q C 2.121 178.183 176.000 0.104 0.000 0.986 206 Q CA 2.888 58.786 55.803 0.157 0.000 0.843 206 Q CB -0.697 28.106 28.738 0.109 0.000 0.904 206 Q HN 0.121 nan 8.270 nan 0.000 0.420 207 T N 1.164 115.808 114.554 0.151 0.000 2.570 207 T HA -0.219 4.128 4.350 -0.005 0.000 0.266 207 T C 1.778 176.578 174.700 0.168 0.000 1.071 207 T CA 1.569 63.774 62.100 0.175 0.000 1.172 207 T CB -0.523 68.533 68.868 0.313 0.000 0.864 207 T HN 0.196 nan 8.240 nan 0.000 0.421 208 L N 0.720 122.117 121.223 0.289 0.000 2.051 208 L HA -0.225 4.112 4.340 -0.005 0.000 0.214 208 L C 2.998 179.866 176.870 -0.004 0.000 1.076 208 L CA 1.409 56.421 54.840 0.287 0.000 0.758 208 L CB -0.793 41.560 42.059 0.489 0.000 0.890 208 L HN 0.287 nan 8.230 nan 0.000 0.433 209 A N -0.257 122.367 122.820 -0.326 0.000 1.851 209 A HA -0.328 3.989 4.320 -0.005 0.000 0.216 209 A C 2.214 179.627 177.584 -0.284 0.000 1.195 209 A CA 2.142 53.722 52.037 -0.762 0.000 0.622 209 A CB -0.732 17.931 19.000 -0.561 0.000 0.831 209 A HN 0.423 nan 8.150 nan 0.000 0.444 210 Q N -0.658 119.046 119.800 -0.158 0.000 2.061 210 Q HA -0.173 4.164 4.340 -0.005 0.000 0.204 210 Q C 1.851 177.767 176.000 -0.141 0.000 0.984 210 Q CA 1.977 57.703 55.803 -0.128 0.000 0.846 210 Q CB -0.647 28.046 28.738 -0.076 0.000 0.902 210 Q HN 0.488 nan 8.270 nan 0.000 0.421 211 L N 0.319 121.484 121.223 -0.097 0.000 1.990 211 L HA -0.214 4.123 4.340 -0.005 0.000 0.213 211 L C 2.285 178.958 176.870 -0.328 0.000 1.072 211 L CA 2.703 57.454 54.840 -0.148 0.000 0.755 211 L CB -1.248 40.795 42.059 -0.028 0.000 0.889 211 L HN 0.481 nan 8.230 nan 0.000 0.432 212 S N -2.232 113.387 115.700 -0.135 0.000 2.442 212 S HA -0.144 4.324 4.470 -0.005 0.000 0.236 212 S C 2.012 176.502 174.600 -0.183 0.000 1.007 212 S CA 1.110 59.245 58.200 -0.109 0.000 0.965 212 S CB -1.134 62.525 63.200 0.766 0.000 0.773 212 S HN 0.269 nan 8.310 nan 0.000 0.504 213 V N 2.792 122.572 119.914 -0.223 0.000 2.261 213 V HA -0.199 3.918 4.120 -0.005 0.000 0.246 213 V C 2.685 178.608 176.094 -0.285 0.000 1.047 213 V CA 2.321 64.421 62.300 -0.334 0.000 1.015 213 V CB -0.697 30.919 31.823 -0.346 0.000 0.642 213 V HN 0.610 nan 8.190 nan 0.000 0.446 214 E N -0.493 119.530 120.200 -0.295 0.000 2.150 214 E HA -0.242 4.105 4.350 -0.005 0.000 0.193 214 E C 2.074 178.457 176.600 -0.361 0.000 0.985 214 E CA 1.000 57.234 56.400 -0.276 0.000 0.814 214 E CB -0.128 29.435 29.700 -0.228 0.000 0.752 214 E HN 0.346 nan 8.360 nan 0.000 0.466 215 K N -0.304 119.725 120.400 -0.619 0.000 2.365 215 K HA 0.064 4.381 4.320 -0.005 0.000 0.197 215 K C 0.779 177.014 176.600 -0.608 0.000 1.042 215 K CA 0.690 56.501 56.287 -0.794 0.000 0.987 215 K CB 0.453 31.977 32.500 -1.627 0.000 0.779 215 K HN 0.237 nan 8.250 nan 0.000 0.484 216 G N 0.434 108.973 108.800 -0.435 0.000 2.248 216 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.252 216 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.252 216 G C -0.767 174.200 174.900 0.112 0.000 1.085 216 G CA -0.349 44.679 45.100 -0.120 0.000 0.845 216 G HN 0.036 nan 8.290 nan 0.000 0.494 217 W N -0.790 120.588 121.300 0.129 0.000 2.376 217 W HA 0.702 5.359 4.660 -0.006 0.000 0.322 217 W C 0.136 176.802 176.519 0.246 0.000 1.160 217 W CA -1.942 55.504 57.345 0.168 0.000 1.218 217 W CB 1.022 30.593 29.460 0.185 0.000 1.205 217 W HN 0.192 nan 8.180 nan 0.000 0.559 218 L N 6.724 128.213 121.223 0.444 0.000 2.260 218 L HA 0.450 4.787 4.340 -0.005 0.000 0.289 218 L C -2.255 174.829 176.870 0.356 0.000 1.057 218 L CA -2.264 52.792 54.840 0.360 0.000 0.811 218 L CB 0.356 42.571 42.059 0.260 0.000 1.184 218 L HN 0.026 nan 8.230 nan 0.000 0.429 219 P HA 0.265 nan 4.420 nan 0.000 0.292 219 P C -1.366 176.115 177.300 0.301 0.000 1.287 219 P CA -0.514 62.816 63.100 0.383 0.000 0.800 219 P CB 1.360 33.307 31.700 0.412 0.000 0.945 220 L N 5.020 126.368 121.223 0.208 0.000 2.343 220 L HA 0.546 4.883 4.340 -0.005 0.000 0.278 220 L C -1.576 175.377 176.870 0.139 0.000 0.996 220 L CA -0.845 54.112 54.840 0.196 0.000 0.831 220 L CB 0.038 42.166 42.059 0.115 0.000 1.232 220 L HN 0.131 nan 8.230 nan 0.000 0.413 221 F N 3.264 123.250 119.950 0.060 0.000 2.420 221 F HA 0.369 4.893 4.527 -0.005 0.000 0.342 221 F C 0.432 176.253 175.800 0.035 0.000 1.113 221 F CA -0.481 57.524 58.000 0.009 0.000 1.059 221 F CB 1.391 40.298 39.000 -0.155 0.000 1.128 221 F HN 0.423 nan 8.300 nan 0.000 0.475 222 D N 3.884 124.385 120.400 0.168 0.000 2.412 222 D HA 0.134 4.771 4.640 -0.005 0.000 0.224 222 D C -1.324 175.104 176.300 0.215 0.000 1.093 222 D CA -0.102 53.970 54.000 0.119 0.000 0.850 222 D CB 0.344 41.132 40.800 -0.020 0.000 1.046 222 D HN 0.184 nan 8.370 nan 0.000 0.507 223 F N 3.531 123.496 119.950 0.024 0.000 2.371 223 F HA 0.456 4.980 4.527 -0.006 0.000 0.343 223 F C 0.391 176.142 175.800 -0.082 0.000 1.150 223 F CA -1.405 56.609 58.000 0.022 0.000 1.220 223 F CB 0.649 39.635 39.000 -0.024 0.000 1.475 223 F HN 0.457 nan 8.300 nan 0.000 0.521 224 A N 2.965 125.808 122.820 0.038 0.000 2.348 224 A HA 0.171 4.488 4.320 -0.005 0.000 0.224 224 A C -0.209 177.009 177.584 -0.611 0.000 1.227 224 A CA 0.289 52.107 52.037 -0.365 0.000 0.885 224 A CB -0.363 18.299 19.000 -0.563 0.000 0.933 224 A HN 0.512 nan 8.150 nan 0.000 0.506 225 Y N -0.328 119.976 120.300 0.006 0.000 2.696 225 Y HA 0.280 4.827 4.550 -0.006 0.000 0.255 225 Y C 0.529 176.531 175.900 0.169 0.000 1.103 225 Y CA -0.754 57.435 58.100 0.147 0.000 1.126 225 Y CB -0.011 38.525 38.460 0.126 0.000 1.197 225 Y HN 0.377 nan 8.280 nan 0.000 0.574 226 Q N 1.009 120.707 119.800 -0.170 0.000 2.247 226 Q HA 0.319 4.656 4.340 -0.005 0.000 0.288 226 Q C 1.174 177.146 176.000 -0.048 0.000 1.079 226 Q CA 1.611 57.234 55.803 -0.300 0.000 0.932 226 Q CB 0.202 28.449 28.738 -0.819 0.000 1.133 226 Q HN 0.803 nan 8.270 nan 0.000 0.377 227 G N 3.299 112.092 108.800 -0.012 0.000 2.201 227 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.212 227 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.212 227 G C 0.124 174.877 174.900 -0.245 0.000 0.994 227 G CA 0.056 45.051 45.100 -0.176 0.000 0.644 227 G HN 0.654 nan 8.290 nan 0.000 0.508 228 F N 1.181 121.158 119.950 0.045 0.000 2.749 228 F HA 0.609 5.134 4.527 -0.003 0.000 0.300 228 F C 2.353 178.184 175.800 0.050 0.000 1.103 228 F CA 1.125 59.153 58.000 0.047 0.000 1.342 228 F CB 0.310 39.367 39.000 0.096 0.000 1.098 228 F HN 0.362 nan 8.300 nan 0.000 0.586 229 A N 0.527 123.490 122.820 0.238 0.000 2.054 229 A HA 0.192 4.509 4.320 -0.005 0.000 0.221 229 A C 2.021 179.678 177.584 0.121 0.000 1.587 229 A CA 0.554 52.704 52.037 0.188 0.000 0.664 229 A CB -0.160 18.973 19.000 0.222 0.000 1.248 229 A HN 0.186 nan 8.150 nan 0.000 0.527 230 R N -1.685 118.879 120.500 0.107 0.000 2.119 230 R HA 0.446 4.783 4.340 -0.005 0.000 0.202 230 R C 0.834 177.139 176.300 0.009 0.000 1.114 230 R CA 0.779 56.915 56.100 0.061 0.000 1.089 230 R CB 0.359 30.704 30.300 0.075 0.000 1.000 230 R HN 0.640 nan 8.270 nan 0.000 0.487 234 E N 0.753 120.961 120.200 0.013 0.000 2.152 234 E HA -0.094 4.253 4.350 -0.005 0.000 0.192 234 E C 1.760 178.390 176.600 0.049 0.000 0.983 234 E CA 1.418 57.836 56.400 0.030 0.000 0.818 234 E CB 0.172 29.881 29.700 0.015 0.000 0.758 234 E HN 0.581 nan 8.360 nan 0.000 0.467 235 E N -0.035 120.197 120.200 0.054 0.000 2.230 235 E HA -0.106 4.241 4.350 -0.005 0.000 0.192 235 E C 0.645 177.313 176.600 0.115 0.000 0.987 235 E CA 0.746 57.190 56.400 0.073 0.000 0.841 235 E CB -0.073 29.668 29.700 0.068 0.000 0.783 235 E HN 0.200 nan 8.360 nan 0.000 0.481 236 D N 1.343 121.835 120.400 0.153 0.000 2.363 236 D HA 0.055 4.692 4.640 -0.005 0.000 0.226 236 D C 1.260 177.736 176.300 0.294 0.000 1.020 236 D CA 0.755 54.907 54.000 0.253 0.000 0.892 236 D CB 0.239 41.218 40.800 0.299 0.000 0.900 236 D HN 0.275 nan 8.370 nan 0.000 0.531 237 A N 0.055 122.981 122.820 0.177 0.000 2.308 237 A HA 0.066 4.383 4.320 -0.005 0.000 0.217 237 A C 1.793 179.304 177.584 -0.122 0.000 1.216 237 A CA -0.068 52.003 52.037 0.057 0.000 0.864 237 A CB 0.009 19.067 19.000 0.097 0.000 0.902 237 A HN 0.038 nan 8.150 nan 0.000 0.499 238 E N 0.028 120.181 120.200 -0.079 0.000 2.097 238 E HA -0.182 4.165 4.350 -0.005 0.000 0.196 238 E C 2.006 178.453 176.600 -0.254 0.000 1.000 238 E CA 1.233 57.575 56.400 -0.096 0.000 0.804 238 E CB -0.197 29.507 29.700 0.006 0.000 0.740 238 E HN 0.606 nan 8.360 nan 0.000 0.454 239 G N 0.996 109.434 108.800 -0.604 0.000 2.430 239 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.216 239 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.216 239 G C 1.479 175.955 174.900 -0.706 0.000 1.146 239 G CA -0.028 44.418 45.100 -1.089 0.000 0.793 239 G HN 0.130 nan 8.290 nan 0.000 0.537 240 L N 0.199 120.916 121.223 -0.843 0.000 1.994 240 L HA -0.007 4.330 4.340 -0.005 0.000 0.208 240 L C 3.031 179.643 176.870 -0.429 0.000 1.071 240 L CA 1.242 55.436 54.840 -1.076 0.000 0.745 240 L CB -0.309 41.115 42.059 -1.059 0.000 0.892 240 L HN 0.172 nan 8.230 nan 0.000 0.431 241 R N -0.339 120.016 120.500 -0.243 0.000 2.127 241 R HA -0.173 4.164 4.340 -0.005 0.000 0.238 241 R C 2.127 178.420 176.300 -0.013 0.000 1.134 241 R CA 1.295 57.363 56.100 -0.053 0.000 0.975 241 R CB -0.340 29.944 30.300 -0.027 0.000 0.865 241 R HN 0.502 nan 8.270 nan 0.000 0.447 242 A N 0.167 122.985 122.820 -0.004 0.000 1.930 242 A HA -0.069 4.248 4.320 -0.005 0.000 0.215 242 A C 1.787 179.434 177.584 0.104 0.000 1.176 242 A CA 0.706 52.779 52.037 0.060 0.000 0.632 242 A CB -0.357 18.702 19.000 0.099 0.000 0.819 242 A HN 0.142 nan 8.150 nan 0.000 0.445 243 F N 0.444 120.356 119.950 -0.063 0.000 2.113 243 F HA -0.074 4.450 4.527 -0.006 0.000 0.297 243 F C 2.774 178.593 175.800 0.031 0.000 1.103 243 F CA 1.102 59.101 58.000 -0.002 0.000 1.248 243 F CB -0.549 38.385 39.000 -0.109 0.000 0.999 243 F HN 0.242 nan 8.300 nan 0.000 0.475 244 A N -0.350 122.539 122.820 0.115 0.000 2.084 244 A HA -0.086 4.231 4.320 -0.005 0.000 0.221 244 A C 2.227 179.813 177.584 0.004 0.000 1.161 244 A CA 1.655 53.698 52.037 0.009 0.000 0.653 244 A CB -1.151 17.793 19.000 -0.093 0.000 0.802 244 A HN 0.319 nan 8.150 nan 0.000 0.457 245 A N -1.548 121.293 122.820 0.034 0.000 2.178 245 A HA 0.264 4.581 4.320 -0.005 0.000 0.211 245 A C 1.940 179.532 177.584 0.014 0.000 1.157 245 A CA 1.064 53.107 52.037 0.009 0.000 0.780 245 A CB -0.167 18.835 19.000 0.005 0.000 0.828 245 A HN 0.472 nan 8.150 nan 0.000 0.476 246 M N -1.152 118.485 119.600 0.062 0.000 2.449 246 M HA 0.208 4.685 4.480 -0.005 0.000 0.262 246 M C -0.033 176.221 176.300 -0.077 0.000 1.152 246 M CA 0.278 55.569 55.300 -0.016 0.000 1.104 246 M CB -0.158 32.413 32.600 -0.048 0.000 1.416 246 M HN 0.313 nan 8.290 nan 0.000 0.519 247 H N 1.069 120.141 119.070 0.003 0.000 2.482 247 H HA 0.282 4.835 4.556 -0.005 0.000 0.344 247 H C 0.413 175.753 175.328 0.020 0.000 1.151 247 H CA -0.055 56.018 56.048 0.042 0.000 1.300 247 H CB 2.112 31.952 29.762 0.131 0.000 1.494 247 H HN 0.063 nan 8.280 nan 0.000 0.542 248 K N 1.048 121.526 120.400 0.131 0.000 2.168 248 K HA 0.062 4.379 4.320 -0.005 0.000 0.201 248 K C -0.009 176.659 176.600 0.112 0.000 1.049 248 K CA 0.790 57.124 56.287 0.079 0.000 0.974 248 K CB 0.510 33.043 32.500 0.054 0.000 0.792 248 K HN 0.627 nan 8.250 nan 0.000 0.463 249 E N 0.988 121.301 120.200 0.189 0.000 2.266 249 E HA 0.471 4.818 4.350 -0.005 0.000 0.268 249 E C -1.168 175.581 176.600 0.247 0.000 0.879 249 E CA -0.826 55.693 56.400 0.197 0.000 0.762 249 E CB 2.039 31.858 29.700 0.198 0.000 1.199 249 E HN -0.046 nan 8.360 nan 0.000 0.422 250 L N -1.355 119.990 121.223 0.204 0.000 2.794 250 L HA 0.611 4.948 4.340 -0.005 0.000 0.261 250 L C -1.575 175.425 176.870 0.216 0.000 0.989 250 L CA -0.757 54.214 54.840 0.218 0.000 0.900 250 L CB 0.803 42.977 42.059 0.191 0.000 1.473 250 L HN 0.533 nan 8.230 nan 0.000 0.414 251 I N 1.096 121.815 120.570 0.249 0.000 2.509 251 I HA 0.787 4.954 4.170 -0.005 0.000 0.293 251 I C -0.960 175.305 176.117 0.247 0.000 1.020 251 I CA -1.047 60.395 61.300 0.237 0.000 1.088 251 I CB 2.286 40.437 38.000 0.252 0.000 1.267 251 I HN 0.432 nan 8.210 nan 0.000 0.430 252 V N 4.664 124.698 119.914 0.200 0.000 2.483 252 V HA 0.670 4.787 4.120 -0.005 0.000 0.297 252 V C -0.125 176.056 176.094 0.145 0.000 1.027 252 V CA -0.645 61.758 62.300 0.172 0.000 0.855 252 V CB 1.648 33.520 31.823 0.081 0.000 0.995 252 V HN 0.803 nan 8.190 nan 0.000 0.424 253 A N 3.754 126.671 122.820 0.162 0.000 2.316 253 A HA 0.785 5.102 4.320 -0.005 0.000 0.324 253 A C 0.263 177.898 177.584 0.085 0.000 1.375 253 A CA -0.347 51.764 52.037 0.123 0.000 0.882 253 A CB 0.516 19.604 19.000 0.146 0.000 1.152 253 A HN 0.964 nan 8.150 nan 0.000 0.512 254 S N 1.304 117.007 115.700 0.004 0.000 2.681 254 S HA 0.846 5.313 4.470 -0.005 0.000 0.299 254 S C -0.013 174.448 174.600 -0.232 0.000 1.113 254 S CA -0.532 57.600 58.200 -0.113 0.000 1.013 254 S CB 1.739 64.797 63.200 -0.236 0.000 1.076 254 S HN 1.042 nan 8.310 nan 0.000 0.534 255 S N -0.232 115.261 115.700 -0.345 0.000 2.548 255 S HA 0.610 5.077 4.470 -0.005 0.000 0.286 255 S C -1.424 172.945 174.600 -0.385 0.000 1.098 255 S CA -0.616 57.400 58.200 -0.307 0.000 0.930 255 S CB 0.805 63.862 63.200 -0.238 0.000 1.070 255 S HN 0.688 nan 8.310 nan 0.000 0.480 256 Y N 1.953 122.205 120.300 -0.079 0.000 2.584 256 Y HA 0.328 4.875 4.550 -0.006 0.000 0.254 256 Y C 2.116 177.977 175.900 -0.065 0.000 1.177 256 Y CA -0.221 57.848 58.100 -0.051 0.000 1.216 256 Y CB 0.242 38.592 38.460 -0.183 0.000 1.172 256 Y HN 0.590 nan 8.280 nan 0.000 0.529 257 S N 0.149 115.837 115.700 -0.020 0.000 2.368 257 S HA -0.171 4.296 4.470 -0.005 0.000 0.225 257 S C 1.829 176.247 174.600 -0.305 0.000 1.030 257 S CA 1.681 59.802 58.200 -0.133 0.000 0.999 257 S CB 0.065 63.233 63.200 -0.053 0.000 0.844 257 S HN 0.380 nan 8.310 nan 0.000 0.459 258 K N 1.629 121.950 120.400 -0.131 0.000 2.141 258 K HA 0.128 4.445 4.320 -0.005 0.000 0.202 258 K C 1.682 178.449 176.600 0.279 0.000 1.045 258 K CA 0.987 57.260 56.287 -0.022 0.000 0.971 258 K CB -0.230 32.169 32.500 -0.169 0.000 0.795 258 K HN 0.542 nan 8.250 nan 0.000 0.459 259 N N -0.404 118.534 118.700 0.397 0.000 2.550 259 N HA -0.095 4.642 4.740 -0.005 0.000 0.186 259 N C 0.469 176.134 175.510 0.258 0.000 1.110 259 N CA 0.694 53.940 53.050 0.327 0.000 0.912 259 N CB 0.079 38.721 38.487 0.259 0.000 0.968 259 N HN 0.068 nan 8.380 nan 0.000 0.448 260 F N -0.381 119.639 119.950 0.117 0.000 2.798 260 F HA 0.380 4.906 4.527 -0.002 0.000 0.328 260 F C 1.439 177.181 175.800 -0.097 0.000 1.098 260 F CA -0.146 57.872 58.000 0.029 0.000 1.172 260 F CB 0.945 39.851 39.000 -0.156 0.000 1.072 260 F HN 0.077 nan 8.300 nan 0.000 0.555 261 G N 1.444 110.196 108.800 -0.079 0.000 2.258 261 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.274 261 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.274 261 G C 0.593 175.275 174.900 -0.363 0.000 1.021 261 G CA 0.460 45.349 45.100 -0.351 0.000 0.798 261 G HN 0.419 nan 8.290 nan 0.000 0.507 262 L N -0.305 120.732 121.223 -0.310 0.000 2.783 262 L HA 0.261 4.598 4.340 -0.005 0.000 0.236 262 L C 2.211 179.007 176.870 -0.125 0.000 1.225 262 L CA -0.770 53.978 54.840 -0.154 0.000 1.026 262 L CB -0.432 41.566 42.059 -0.102 0.000 1.314 262 L HN 0.314 nan 8.230 nan 0.000 0.489 263 Y N 0.820 121.143 120.300 0.039 0.000 2.065 263 Y HA -0.444 4.103 4.550 -0.005 0.000 0.251 263 Y C 2.473 178.375 175.900 0.005 0.000 1.258 263 Y CA 2.101 60.211 58.100 0.016 0.000 1.070 263 Y CB -1.028 37.438 38.460 0.010 0.000 0.880 263 Y HN 0.566 nan 8.280 nan 0.000 0.509 264 N N -0.348 118.455 118.700 0.172 0.000 2.461 264 N HA -0.095 4.642 4.740 -0.005 0.000 0.188 264 N C 0.785 176.319 175.510 0.039 0.000 1.134 264 N CA 1.018 54.121 53.050 0.089 0.000 0.878 264 N CB -0.346 38.187 38.487 0.077 0.000 0.972 264 N HN 0.410 nan 8.380 nan 0.000 0.456 265 E N 0.659 120.875 120.200 0.026 0.000 2.479 265 E HA 0.052 4.399 4.350 -0.005 0.000 0.193 265 E C -0.250 176.327 176.600 -0.039 0.000 1.049 265 E CA -0.044 56.357 56.400 0.002 0.000 0.870 265 E CB 0.050 29.757 29.700 0.012 0.000 0.944 265 E HN 0.181 nan 8.360 nan 0.000 0.492 266 R N -0.277 120.205 120.500 -0.031 0.000 2.994 266 R HA -0.116 4.221 4.340 -0.005 0.000 0.267 266 R C -0.767 175.484 176.300 -0.082 0.000 0.914 266 R CA 0.207 56.275 56.100 -0.053 0.000 0.668 266 R CB -3.113 27.140 30.300 -0.079 0.000 1.524 266 R HN -0.090 nan 8.270 nan 0.000 0.478 267 V N 0.377 120.262 119.914 -0.049 0.000 2.378 267 V HA 0.920 5.037 4.120 -0.005 0.000 0.288 267 V C 1.100 177.255 176.094 0.102 0.000 1.016 267 V CA 0.040 62.328 62.300 -0.021 0.000 0.840 267 V CB 2.129 33.932 31.823 -0.034 0.000 0.994 267 V HN 0.769 nan 8.190 nan 0.000 0.431 268 G N 2.716 111.597 108.800 0.134 0.000 2.619 268 G HA2 0.920 4.877 3.960 -0.005 0.000 0.305 268 G HA3 0.920 4.877 3.960 -0.005 0.000 0.305 268 G C -1.465 173.585 174.900 0.250 0.000 1.330 268 G CA -0.103 45.074 45.100 0.129 0.000 0.789 268 G HN 1.191 nan 8.290 nan 0.000 0.487 269 A N -1.719 121.185 122.820 0.140 0.000 2.594 269 A HA 0.635 4.952 4.320 -0.005 0.000 0.295 269 A C -1.306 176.349 177.584 0.119 0.000 1.071 269 A CA -0.342 51.815 52.037 0.199 0.000 0.685 269 A CB 1.442 20.575 19.000 0.221 0.000 1.285 269 A HN 1.668 nan 8.150 nan 0.000 0.405 270 C N 1.796 121.190 119.300 0.156 0.000 2.271 270 C HA 0.767 5.224 4.460 -0.005 0.000 0.323 270 C C 0.153 175.230 174.990 0.145 0.000 1.245 270 C CA 0.089 59.194 59.018 0.144 0.000 1.548 270 C CB -0.512 27.317 27.740 0.148 0.000 2.214 270 C HN 0.776 nan 8.230 nan 0.000 0.477 271 T N 6.390 121.014 114.554 0.116 0.000 2.771 271 T HA 0.495 4.842 4.350 -0.005 0.000 0.281 271 T C -0.654 174.119 174.700 0.122 0.000 0.982 271 T CA -0.273 61.892 62.100 0.108 0.000 0.978 271 T CB 1.184 70.112 68.868 0.101 0.000 0.930 271 T HN 0.518 nan 8.240 nan 0.000 0.447 272 L N 4.710 125.974 121.223 0.070 0.000 2.307 272 L HA 0.782 5.120 4.340 -0.005 0.000 0.284 272 L C -0.714 176.182 176.870 0.043 0.000 1.023 272 L CA -0.730 54.149 54.840 0.065 0.000 0.810 272 L CB 1.604 43.682 42.059 0.032 0.000 1.231 272 L HN 0.481 nan 8.230 nan 0.000 0.423 273 V N 4.943 124.903 119.914 0.077 0.000 2.482 273 V HA 0.953 5.070 4.120 -0.005 0.000 0.295 273 V C -0.415 175.714 176.094 0.058 0.000 1.026 273 V CA 0.145 62.460 62.300 0.025 0.000 0.856 273 V CB 1.166 32.955 31.823 -0.057 0.000 1.001 273 V HN 1.052 nan 8.190 nan 0.000 0.424 274 A N 5.032 127.876 122.820 0.040 0.000 2.261 274 A HA 0.932 5.249 4.320 -0.005 0.000 0.323 274 A C 1.414 179.018 177.584 0.034 0.000 1.107 274 A CA -0.121 51.954 52.037 0.063 0.000 0.883 274 A CB 1.421 20.464 19.000 0.072 0.000 1.251 274 A HN 2.005 nan 8.150 nan 0.000 0.502 275 A N -0.471 122.374 122.820 0.041 0.000 2.015 275 A HA 0.174 4.492 4.320 -0.005 0.000 0.219 275 A C 0.697 178.283 177.584 0.004 0.000 1.163 275 A CA 1.864 53.914 52.037 0.021 0.000 0.646 275 A CB -0.551 18.464 19.000 0.024 0.000 0.806 275 A HN 0.965 nan 8.150 nan 0.000 0.448 276 D N -4.061 116.345 120.400 0.009 0.000 2.677 276 D HA 0.224 4.861 4.640 -0.005 0.000 0.298 276 D C 0.269 176.571 176.300 0.004 0.000 1.250 276 D CA 0.224 54.224 54.000 0.001 0.000 0.888 276 D CB 0.437 41.240 40.800 0.005 0.000 1.397 276 D HN -0.106 nan 8.370 nan 0.000 0.461 277 S N -0.377 115.322 115.700 -0.001 0.000 2.368 277 S HA -0.160 4.307 4.470 -0.005 0.000 0.224 277 S C 1.463 176.075 174.600 0.020 0.000 1.029 277 S CA 1.065 59.265 58.200 0.000 0.000 0.988 277 S CB -0.229 62.968 63.200 -0.005 0.000 0.838 277 S HN 0.597 nan 8.310 nan 0.000 0.462 278 E N 1.251 121.466 120.200 0.024 0.000 2.118 278 E HA -0.150 4.197 4.350 -0.005 0.000 0.195 278 E C 1.795 178.425 176.600 0.050 0.000 0.992 278 E CA 1.382 57.803 56.400 0.035 0.000 0.804 278 E CB -0.259 29.458 29.700 0.029 0.000 0.741 278 E HN 0.481 nan 8.360 nan 0.000 0.458 279 T N 0.588 115.172 114.554 0.050 0.000 2.698 279 T HA -0.088 4.259 4.350 -0.005 0.000 0.260 279 T C 1.963 176.719 174.700 0.093 0.000 1.044 279 T CA 1.135 63.277 62.100 0.071 0.000 1.149 279 T CB -0.589 68.317 68.868 0.065 0.000 0.864 279 T HN 0.033 nan 8.240 nan 0.000 0.419 280 V N 2.444 122.399 119.914 0.068 0.000 2.370 280 V HA -0.239 3.878 4.120 -0.005 0.000 0.252 280 V C 2.005 178.160 176.094 0.102 0.000 1.068 280 V CA 2.065 64.403 62.300 0.064 0.000 1.061 280 V CB -0.614 31.205 31.823 -0.006 0.000 0.656 280 V HN 0.460 nan 8.190 nan 0.000 0.455 281 D N -0.796 119.660 120.400 0.094 0.000 2.097 281 D HA -0.150 4.487 4.640 -0.005 0.000 0.197 281 D C 2.291 178.698 176.300 0.177 0.000 0.984 281 D CA 1.244 55.328 54.000 0.140 0.000 0.826 281 D CB -0.278 40.579 40.800 0.095 0.000 0.973 281 D HN 0.393 nan 8.370 nan 0.000 0.460 282 R N 0.689 121.273 120.500 0.139 0.000 2.082 282 R HA -0.108 4.229 4.340 -0.005 0.000 0.234 282 R C 2.332 178.743 176.300 0.186 0.000 1.136 282 R CA 1.574 57.756 56.100 0.136 0.000 0.935 282 R CB -0.301 30.065 30.300 0.110 0.000 0.842 282 R HN 0.117 nan 8.270 nan 0.000 0.430 283 A N 0.446 123.403 122.820 0.229 0.000 1.873 283 A HA -0.244 4.073 4.320 -0.005 0.000 0.218 283 A C 2.028 179.796 177.584 0.305 0.000 1.193 283 A CA 1.587 53.833 52.037 0.347 0.000 0.629 283 A CB -0.946 18.287 19.000 0.388 0.000 0.826 283 A HN 0.448 nan 8.150 nan 0.000 0.447 284 F N 1.892 121.858 119.950 0.026 0.000 2.154 284 F HA -0.246 4.278 4.527 -0.005 0.000 0.301 284 F C 2.867 178.662 175.800 -0.008 0.000 1.087 284 F CA 1.698 59.664 58.000 -0.056 0.000 1.274 284 F CB -0.522 38.462 39.000 -0.027 0.000 1.009 284 F HN 0.362 nan 8.300 nan 0.000 0.485 285 S N -0.649 115.098 115.700 0.078 0.000 2.400 285 S HA -0.232 4.235 4.470 -0.005 0.000 0.232 285 S C 1.891 176.477 174.600 -0.023 0.000 1.025 285 S CA 1.219 59.411 58.200 -0.014 0.000 0.993 285 S CB -0.527 62.704 63.200 0.051 0.000 0.808 285 S HN 0.508 nan 8.310 nan 0.000 0.478 286 Q N 0.458 120.319 119.800 0.102 0.000 2.123 286 Q HA 0.093 4.430 4.340 -0.005 0.000 0.199 286 Q C 2.158 178.270 176.000 0.185 0.000 0.966 286 Q CA 1.340 57.262 55.803 0.198 0.000 0.845 286 Q CB -0.446 28.486 28.738 0.324 0.000 0.907 286 Q HN 0.783 nan 8.270 nan 0.000 0.439 287 M N 0.808 120.401 119.600 -0.012 0.000 2.132 287 M HA -0.148 4.329 4.480 -0.005 0.000 0.263 287 M C 1.695 177.832 176.300 -0.272 0.000 1.065 287 M CA 1.539 56.697 55.300 -0.237 0.000 1.122 287 M CB 0.102 32.349 32.600 -0.588 0.000 1.365 287 M HN -0.064 nan 8.290 nan 0.000 0.411 288 K N 0.301 120.452 120.400 -0.415 0.000 2.147 288 K HA -0.073 4.244 4.320 -0.005 0.000 0.205 288 K C 2.009 178.489 176.600 -0.199 0.000 1.049 288 K CA 1.221 57.296 56.287 -0.353 0.000 0.936 288 K CB -0.318 31.943 32.500 -0.398 0.000 0.722 288 K HN 0.478 nan 8.250 nan 0.000 0.446 289 A N 1.745 124.489 122.820 -0.127 0.000 1.902 289 A HA -0.095 4.222 4.320 -0.005 0.000 0.217 289 A C 2.410 179.949 177.584 -0.075 0.000 1.181 289 A CA 1.732 53.723 52.037 -0.077 0.000 0.623 289 A CB -0.591 18.394 19.000 -0.026 0.000 0.818 289 A HN 0.313 nan 8.150 nan 0.000 0.443 290 A N -0.339 122.455 122.820 -0.045 0.000 1.972 290 A HA -0.069 4.248 4.320 -0.005 0.000 0.219 290 A C 2.079 179.588 177.584 -0.126 0.000 1.169 290 A CA 1.550 53.567 52.037 -0.033 0.000 0.635 290 A CB -0.545 18.487 19.000 0.054 0.000 0.810 290 A HN 0.486 nan 8.150 nan 0.000 0.446 291 I N -1.309 119.143 120.570 -0.197 0.000 2.286 291 I HA -0.186 3.981 4.170 -0.005 0.000 0.245 291 I C 2.591 178.459 176.117 -0.415 0.000 1.104 291 I CA 1.375 62.449 61.300 -0.378 0.000 1.397 291 I CB -0.198 37.603 38.000 -0.331 0.000 1.072 291 I HN 0.299 nan 8.210 nan 0.000 0.417 292 R N 1.020 121.367 120.500 -0.255 0.000 2.117 292 R HA -0.171 4.166 4.340 -0.005 0.000 0.243 292 R C 1.930 178.125 176.300 -0.176 0.000 1.143 292 R CA 1.690 57.670 56.100 -0.201 0.000 0.968 292 R CB -0.229 29.985 30.300 -0.142 0.000 0.863 292 R HN 0.381 nan 8.270 nan 0.000 0.444 293 A N -0.790 121.940 122.820 -0.150 0.000 2.278 293 A HA 0.035 4.352 4.320 -0.005 0.000 0.212 293 A C 1.069 178.585 177.584 -0.114 0.000 1.213 293 A CA 0.271 52.245 52.037 -0.106 0.000 0.840 293 A CB -0.463 18.498 19.000 -0.065 0.000 0.866 293 A HN 0.558 nan 8.150 nan 0.000 0.489 294 N N -1.502 117.076 118.700 -0.204 0.000 2.528 294 N HA 0.120 4.857 4.740 -0.005 0.000 0.208 294 N C 1.186 176.597 175.510 -0.165 0.000 1.218 294 N CA 0.496 53.431 53.050 -0.191 0.000 1.112 294 N CB 0.109 38.446 38.487 -0.251 0.000 1.423 294 N HN 0.318 nan 8.380 nan 0.000 0.497 295 Y N -0.883 119.411 120.300 -0.009 0.000 2.458 295 Y HA 0.561 5.109 4.550 -0.005 0.000 0.256 295 Y C 1.277 177.170 175.900 -0.012 0.000 1.159 295 Y CA 0.147 58.243 58.100 -0.006 0.000 1.261 295 Y CB -0.030 38.429 38.460 -0.001 0.000 1.119 295 Y HN 0.281 nan 8.280 nan 0.000 0.524 296 S N 0.157 115.660 115.700 -0.328 0.000 1.586 296 S HA -0.228 4.239 4.470 -0.005 0.000 0.250 296 S C 0.336 174.903 174.600 -0.055 0.000 0.736 296 S CA 1.397 59.497 58.200 -0.165 0.000 1.433 296 S CB -1.873 61.268 63.200 -0.097 0.000 1.058 296 S HN 1.057 nan 8.310 nan 0.000 0.494 297 S N 2.608 118.412 115.700 0.173 0.000 2.569 297 S HA 0.832 5.299 4.470 -0.005 0.000 0.280 297 S C -3.315 171.479 174.600 0.323 0.000 1.111 297 S CA -1.163 57.166 58.200 0.214 0.000 0.887 297 S CB 2.510 65.794 63.200 0.140 0.000 1.095 297 S HN 0.544 nan 8.310 nan 0.000 0.476 298 P HA 0.507 nan 4.420 nan 0.000 0.285 298 P C -2.898 174.373 177.300 -0.048 0.000 1.269 298 P CA -2.089 61.007 63.100 -0.008 0.000 0.844 298 P CB -0.523 31.139 31.700 -0.063 0.000 1.094 299 P HA 0.062 nan 4.420 nan 0.000 0.267 299 P C 0.337 177.574 177.300 -0.105 0.000 1.209 299 P CA 0.170 63.219 63.100 -0.085 0.000 0.763 299 P CB 0.443 32.083 31.700 -0.100 0.000 0.816 300 A N 3.348 126.127 122.820 -0.068 0.000 1.898 300 A HA -0.178 4.139 4.320 -0.005 0.000 0.214 300 A C 2.074 179.595 177.584 -0.104 0.000 1.183 300 A CA 1.492 53.472 52.037 -0.095 0.000 0.622 300 A CB -1.572 17.391 19.000 -0.061 0.000 0.824 300 A HN 0.657 nan 8.150 nan 0.000 0.444 301 H N -0.126 118.870 119.070 -0.123 0.000 2.394 301 H HA -0.217 4.336 4.556 -0.005 0.000 0.289 301 H C 2.227 177.466 175.328 -0.149 0.000 1.082 301 H CA 2.864 58.844 56.048 -0.114 0.000 1.140 301 H CB -0.777 28.932 29.762 -0.087 0.000 1.390 301 H HN 0.340 nan 8.280 nan 0.000 0.579 302 G N -0.635 108.058 108.800 -0.178 0.000 2.469 302 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.220 302 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.220 302 G C 1.851 176.527 174.900 -0.372 0.000 1.136 302 G CA 1.391 46.334 45.100 -0.261 0.000 0.759 302 G HN 0.694 nan 8.290 nan 0.000 0.562 303 A N 0.420 123.001 122.820 -0.397 0.000 1.930 303 A HA 0.108 4.425 4.320 -0.005 0.000 0.217 303 A C 2.686 180.036 177.584 -0.389 0.000 1.175 303 A CA 2.038 53.742 52.037 -0.555 0.000 0.627 303 A CB -0.472 18.010 19.000 -0.863 0.000 0.815 303 A HN 0.298 nan 8.150 nan 0.000 0.443 304 S N -0.399 115.113 115.700 -0.313 0.000 2.382 304 S HA -0.123 4.344 4.470 -0.005 0.000 0.228 304 S C 1.860 176.312 174.600 -0.248 0.000 1.027 304 S CA 1.372 59.438 58.200 -0.222 0.000 0.991 304 S CB -0.362 62.730 63.200 -0.181 0.000 0.823 304 S HN 0.343 nan 8.310 nan 0.000 0.469 305 V N 1.285 120.987 119.914 -0.353 0.000 2.407 305 V HA -0.123 3.994 4.120 -0.005 0.000 0.248 305 V C 2.221 178.088 176.094 -0.379 0.000 1.055 305 V CA 1.392 63.489 62.300 -0.338 0.000 1.049 305 V CB -0.561 31.029 31.823 -0.388 0.000 0.662 305 V HN 0.343 nan 8.190 nan 0.000 0.455 306 V N -0.008 119.589 119.914 -0.529 0.000 2.346 306 V HA -0.138 3.979 4.120 -0.005 0.000 0.244 306 V C 2.657 178.450 176.094 -0.502 0.000 1.037 306 V CA 1.706 63.514 62.300 -0.819 0.000 1.029 306 V CB -0.977 30.137 31.823 -1.182 0.000 0.663 306 V HN 0.533 nan 8.190 nan 0.000 0.454 307 A N 0.135 122.795 122.820 -0.267 0.000 1.877 307 A HA -0.232 4.085 4.320 -0.005 0.000 0.216 307 A C 2.401 179.880 177.584 -0.176 0.000 1.186 307 A CA 2.591 54.531 52.037 -0.162 0.000 0.620 307 A CB -1.072 17.901 19.000 -0.044 0.000 0.822 307 A HN 0.501 nan 8.150 nan 0.000 0.443 308 T N 0.582 115.028 114.554 -0.181 0.000 2.652 308 T HA -0.167 4.180 4.350 -0.005 0.000 0.267 308 T C 1.813 176.404 174.700 -0.182 0.000 1.039 308 T CA 1.685 63.671 62.100 -0.190 0.000 1.153 308 T CB -0.495 68.260 68.868 -0.189 0.000 0.863 308 T HN 0.431 nan 8.240 nan 0.000 0.428 309 I N 0.767 121.232 120.570 -0.175 0.000 2.163 309 I HA -0.154 4.013 4.170 -0.005 0.000 0.243 309 I C 2.135 178.195 176.117 -0.095 0.000 1.085 309 I CA 1.396 62.630 61.300 -0.110 0.000 1.347 309 I CB -0.421 37.550 38.000 -0.048 0.000 1.044 309 I HN 0.208 nan 8.210 nan 0.000 0.408 310 L N -0.531 120.601 121.223 -0.152 0.000 2.313 310 L HA -0.048 4.289 4.340 -0.005 0.000 0.214 310 L C 2.458 179.283 176.870 -0.075 0.000 1.119 310 L CA 0.528 55.306 54.840 -0.103 0.000 0.809 310 L CB -0.466 41.504 42.059 -0.149 0.000 0.933 310 L HN 0.093 nan 8.230 nan 0.000 0.449 311 S N -0.650 114.991 115.700 -0.098 0.000 2.387 311 S HA -0.061 4.406 4.470 -0.005 0.000 0.226 311 S C 1.064 175.620 174.600 -0.073 0.000 1.026 311 S CA 0.461 58.611 58.200 -0.083 0.000 0.972 311 S CB -0.289 62.852 63.200 -0.097 0.000 0.814 311 S HN 0.396 nan 8.310 nan 0.000 0.477 312 N N 1.775 120.423 118.700 -0.087 0.000 2.422 312 N HA 0.048 4.785 4.740 -0.005 0.000 0.264 312 N C -0.259 175.227 175.510 -0.039 0.000 1.063 312 N CA -0.007 52.995 53.050 -0.080 0.000 0.959 312 N CB 1.027 39.440 38.487 -0.123 0.000 1.087 312 N HN -0.017 nan 8.380 nan 0.000 0.483 313 D N 3.327 123.708 120.400 -0.030 0.000 2.123 313 D HA -0.130 4.507 4.640 -0.005 0.000 0.196 313 D C 1.521 177.816 176.300 -0.009 0.000 0.992 313 D CA 1.200 55.192 54.000 -0.013 0.000 0.833 313 D CB 0.032 40.823 40.800 -0.015 0.000 0.954 313 D HN 0.710 nan 8.370 nan 0.000 0.455 314 A N 0.895 123.704 122.820 -0.019 0.000 1.832 314 A HA -0.113 4.204 4.320 -0.005 0.000 0.214 314 A C 2.442 180.024 177.584 -0.003 0.000 1.200 314 A CA 0.839 52.867 52.037 -0.015 0.000 0.610 314 A CB -0.941 18.046 19.000 -0.021 0.000 0.842 314 A HN 0.190 nan 8.150 nan 0.000 0.444 315 L N -0.904 120.314 121.223 -0.008 0.000 2.042 315 L HA -0.241 4.096 4.340 -0.005 0.000 0.210 315 L C 2.887 179.803 176.870 0.077 0.000 1.076 315 L CA 2.065 56.914 54.840 0.016 0.000 0.749 315 L CB -0.464 41.582 42.059 -0.022 0.000 0.893 315 L HN 0.554 nan 8.230 nan 0.000 0.432 316 R N 0.119 120.665 120.500 0.077 0.000 2.091 316 R HA -0.193 4.144 4.340 -0.005 0.000 0.238 316 R C 2.266 178.651 176.300 0.141 0.000 1.136 316 R CA 1.563 57.767 56.100 0.173 0.000 0.959 316 R CB -0.246 30.129 30.300 0.125 0.000 0.856 316 R HN 0.348 nan 8.270 nan 0.000 0.437 317 A N 0.605 123.451 122.820 0.044 0.000 1.933 317 A HA -0.114 4.203 4.320 -0.005 0.000 0.218 317 A C 2.110 179.667 177.584 -0.045 0.000 1.175 317 A CA 1.366 53.393 52.037 -0.017 0.000 0.628 317 A CB -0.397 18.589 19.000 -0.023 0.000 0.814 317 A HN 0.371 nan 8.150 nan 0.000 0.444 318 I N -2.257 118.308 120.570 -0.007 0.000 2.202 318 I HA -0.228 3.939 4.170 -0.005 0.000 0.242 318 I C 2.325 178.414 176.117 -0.047 0.000 1.091 318 I CA 1.575 62.861 61.300 -0.023 0.000 1.368 318 I CB -0.332 37.670 38.000 0.004 0.000 1.058 318 I HN 0.737 nan 8.210 nan 0.000 0.410 319 W N 2.057 123.268 121.300 -0.149 0.000 2.335 319 W HA -0.236 4.424 4.660 0.000 0.000 0.311 319 W C 2.282 178.632 176.519 -0.281 0.000 1.213 319 W CA 1.712 58.914 57.345 -0.238 0.000 1.274 319 W CB -0.395 28.886 29.460 -0.298 0.000 1.148 319 W HN 0.079 nan 8.180 nan 0.000 0.498 320 E N -0.307 119.487 120.200 -0.677 0.000 2.160 320 E HA -0.328 4.019 4.350 -0.005 0.000 0.195 320 E C 2.034 178.252 176.600 -0.637 0.000 0.991 320 E CA 1.646 57.487 56.400 -0.932 0.000 0.810 320 E CB -0.198 29.193 29.700 -0.515 0.000 0.742 320 E HN 0.378 nan 8.360 nan 0.000 0.466 321 Q N 0.931 120.488 119.800 -0.404 0.000 2.137 321 Q HA -0.132 4.205 4.340 -0.005 0.000 0.198 321 Q C 1.482 177.293 176.000 -0.316 0.000 0.960 321 Q CA 1.371 56.995 55.803 -0.298 0.000 0.847 321 Q CB 0.191 28.820 28.738 -0.182 0.000 0.915 321 Q HN 0.259 nan 8.270 nan 0.000 0.448 322 E N 0.001 119.998 120.200 -0.338 0.000 2.150 322 E HA -0.167 4.180 4.350 -0.005 0.000 0.193 322 E C 1.855 178.197 176.600 -0.429 0.000 0.985 322 E CA 0.923 57.144 56.400 -0.297 0.000 0.814 322 E CB -0.199 29.379 29.700 -0.203 0.000 0.752 322 E HN 0.291 nan 8.360 nan 0.000 0.466 323 L N 1.542 122.367 121.223 -0.664 0.000 1.994 323 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 323 L C 2.666 179.195 176.870 -0.569 0.000 1.071 323 L CA 2.563 56.959 54.840 -0.740 0.000 0.745 323 L CB -1.138 40.291 42.059 -1.050 0.000 0.892 323 L HN 0.182 nan 8.230 nan 0.000 0.431 324 T N -2.532 111.731 114.554 -0.485 0.000 2.849 324 T HA -0.197 4.150 4.350 -0.005 0.000 0.270 324 T C 1.606 176.164 174.700 -0.238 0.000 1.066 324 T CA 1.718 63.621 62.100 -0.328 0.000 1.130 324 T CB -0.569 68.145 68.868 -0.257 0.000 0.864 324 T HN 0.452 nan 8.240 nan 0.000 0.481 325 D N 0.620 120.878 120.400 -0.237 0.000 2.123 325 D HA 0.059 4.696 4.640 -0.005 0.000 0.200 325 D C 2.188 178.415 176.300 -0.123 0.000 0.976 325 D CA 1.042 54.955 54.000 -0.145 0.000 0.831 325 D CB -0.334 40.399 40.800 -0.111 0.000 0.974 325 D HN 0.477 nan 8.370 nan 0.000 0.469 326 M N 0.217 119.658 119.600 -0.265 0.000 2.067 326 M HA -0.149 4.328 4.480 -0.005 0.000 0.260 326 M C 2.369 178.662 176.300 -0.011 0.000 1.069 326 M CA 1.262 56.371 55.300 -0.317 0.000 1.117 326 M CB -0.206 31.966 32.600 -0.714 0.000 1.334 326 M HN -0.084 nan 8.290 nan 0.000 0.407 327 R N 0.667 121.093 120.500 -0.122 0.000 2.080 327 R HA -0.209 4.128 4.340 -0.005 0.000 0.236 327 R C 2.026 178.353 176.300 0.045 0.000 1.137 327 R CA 2.008 58.107 56.100 -0.002 0.000 0.943 327 R CB -0.289 29.933 30.300 -0.131 0.000 0.846 327 R HN 0.455 nan 8.270 nan 0.000 0.431 328 Q N -0.333 119.463 119.800 -0.007 0.000 2.170 328 Q HA -0.186 4.151 4.340 -0.005 0.000 0.203 328 Q C 2.222 178.255 176.000 0.055 0.000 0.976 328 Q CA 1.551 57.362 55.803 0.014 0.000 0.858 328 Q CB -0.117 28.611 28.738 -0.016 0.000 0.907 328 Q HN 0.354 nan 8.270 nan 0.000 0.433 329 R N 0.598 121.156 120.500 0.095 0.000 2.115 329 R HA -0.082 4.255 4.340 -0.005 0.000 0.226 329 R C 1.934 178.313 176.300 0.131 0.000 1.100 329 R CA 0.827 57.006 56.100 0.130 0.000 0.980 329 R CB -0.004 30.423 30.300 0.211 0.000 0.875 329 R HN 0.223 nan 8.270 nan 0.000 0.445 330 I N 1.030 121.704 120.570 0.174 0.000 2.286 330 I HA -0.256 3.911 4.170 -0.005 0.000 0.245 330 I C 2.309 178.475 176.117 0.082 0.000 1.104 330 I CA 1.188 62.566 61.300 0.131 0.000 1.397 330 I CB -0.263 37.837 38.000 0.165 0.000 1.072 330 I HN 0.214 nan 8.210 nan 0.000 0.417 331 Q N 0.622 120.471 119.800 0.083 0.000 2.197 331 Q HA -0.284 4.053 4.340 -0.005 0.000 0.207 331 Q C 2.255 178.286 176.000 0.053 0.000 0.984 331 Q CA 1.825 57.666 55.803 0.063 0.000 0.869 331 Q CB -0.473 28.297 28.738 0.054 0.000 0.906 331 Q HN 0.552 nan 8.270 nan 0.000 0.426 332 R N 0.141 120.671 120.500 0.051 0.000 2.073 332 R HA -0.059 4.278 4.340 -0.005 0.000 0.229 332 R C 2.103 178.427 176.300 0.041 0.000 1.120 332 R CA 1.075 57.200 56.100 0.041 0.000 0.967 332 R CB -0.036 30.286 30.300 0.037 0.000 0.862 332 R HN 0.102 nan 8.270 nan 0.000 0.436 333 M N 1.801 121.424 119.600 0.038 0.000 2.213 333 M HA -0.123 4.354 4.480 -0.005 0.000 0.263 333 M C 2.362 178.695 176.300 0.055 0.000 1.062 333 M CA 1.688 57.004 55.300 0.026 0.000 1.105 333 M CB -0.899 31.694 32.600 -0.012 0.000 1.385 333 M HN 0.332 nan 8.290 nan 0.000 0.417 334 R N 0.545 121.079 120.500 0.057 0.000 2.080 334 R HA -0.177 4.160 4.340 -0.005 0.000 0.236 334 R C 1.741 178.107 176.300 0.111 0.000 1.137 334 R CA 1.436 57.593 56.100 0.095 0.000 0.943 334 R CB -0.917 29.432 30.300 0.082 0.000 0.846 334 R HN 0.419 nan 8.270 nan 0.000 0.431 335 Q N 0.764 120.603 119.800 0.065 0.000 2.181 335 Q HA -0.141 4.196 4.340 -0.005 0.000 0.205 335 Q C 2.236 178.258 176.000 0.036 0.000 0.980 335 Q CA 1.219 57.046 55.803 0.040 0.000 0.862 335 Q CB -0.283 28.472 28.738 0.028 0.000 0.905 335 Q HN 0.343 nan 8.270 nan 0.000 0.429 336 L N 0.060 121.315 121.223 0.054 0.000 2.156 336 L HA -0.075 4.262 4.340 -0.005 0.000 0.208 336 L C 2.070 178.983 176.870 0.072 0.000 1.095 336 L CA 1.193 56.060 54.840 0.046 0.000 0.770 336 L CB -0.534 41.549 42.059 0.040 0.000 0.914 336 L HN 0.036 nan 8.230 nan 0.000 0.439 337 F N -0.149 119.755 119.950 -0.077 0.000 2.084 337 F HA -0.166 4.357 4.527 -0.006 0.000 0.296 337 F C 2.486 178.199 175.800 -0.146 0.000 1.111 337 F CA 2.072 60.002 58.000 -0.117 0.000 1.224 337 F CB -1.066 37.864 39.000 -0.118 0.000 0.991 337 F HN 0.039 nan 8.300 nan 0.000 0.471 338 V N 0.743 120.536 119.914 -0.201 0.000 2.252 338 V HA -0.350 3.767 4.120 -0.005 0.000 0.249 338 V C 1.903 177.852 176.094 -0.242 0.000 1.056 338 V CA 2.762 64.865 62.300 -0.329 0.000 1.022 338 V CB -1.289 30.425 31.823 -0.181 0.000 0.641 338 V HN 0.558 nan 8.190 nan 0.000 0.445 339 N N 0.247 118.871 118.700 -0.127 0.000 2.120 339 N HA -0.149 4.588 4.740 -0.005 0.000 0.188 339 N C 1.848 177.294 175.510 -0.107 0.000 1.024 339 N CA 1.867 54.863 53.050 -0.090 0.000 0.852 339 N CB -0.432 38.028 38.487 -0.045 0.000 1.003 339 N HN 0.596 nan 8.380 nan 0.000 0.424 340 T N 1.270 115.754 114.554 -0.116 0.000 2.821 340 T HA -0.050 4.297 4.350 -0.005 0.000 0.267 340 T C 1.829 176.427 174.700 -0.170 0.000 1.046 340 T CA 0.458 62.494 62.100 -0.107 0.000 1.139 340 T CB -0.207 68.625 68.868 -0.060 0.000 0.871 340 T HN 0.030 nan 8.240 nan 0.000 0.454 341 L N 1.549 122.587 121.223 -0.310 0.000 1.989 341 L HA -0.135 4.202 4.340 -0.005 0.000 0.211 341 L C 2.743 179.485 176.870 -0.214 0.000 1.071 341 L CA 1.866 56.473 54.840 -0.388 0.000 0.749 341 L CB -1.181 40.435 42.059 -0.738 0.000 0.890 341 L HN 0.359 nan 8.230 nan 0.000 0.431 342 Q N -0.319 119.377 119.800 -0.174 0.000 2.096 342 Q HA -0.262 4.075 4.340 -0.005 0.000 0.204 342 Q C 1.910 177.871 176.000 -0.064 0.000 0.982 342 Q CA 2.124 57.878 55.803 -0.083 0.000 0.850 342 Q CB -0.369 28.332 28.738 -0.061 0.000 0.901 342 Q HN 0.695 nan 8.270 nan 0.000 0.422 343 E N -0.092 120.064 120.200 -0.074 0.000 2.482 343 E HA -0.125 4.222 4.350 -0.005 0.000 0.196 343 E C 0.900 177.471 176.600 -0.049 0.000 1.047 343 E CA 0.469 56.838 56.400 -0.051 0.000 0.869 343 E CB 0.168 29.842 29.700 -0.043 0.000 0.836 343 E HN 0.332 nan 8.360 nan 0.000 0.520 344 K N 0.057 120.417 120.400 -0.067 0.000 2.358 344 K HA 0.128 4.445 4.320 -0.005 0.000 0.197 344 K C 0.482 177.055 176.600 -0.045 0.000 1.025 344 K CA 0.481 56.733 56.287 -0.059 0.000 1.104 344 K CB 0.999 33.454 32.500 -0.076 0.000 0.855 344 K HN 0.250 nan 8.250 nan 0.000 0.531 345 G N 2.017 110.795 108.800 -0.036 0.000 2.248 345 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.252 345 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.252 345 G C 0.086 174.985 174.900 -0.002 0.000 1.085 345 G CA 0.053 45.144 45.100 -0.015 0.000 0.845 345 G HN 0.405 nan 8.290 nan 0.000 0.494 346 A N -0.184 122.636 122.820 -0.000 0.000 2.445 346 A HA 0.631 4.948 4.320 -0.005 0.000 0.242 346 A C 1.415 179.053 177.584 0.090 0.000 1.075 346 A CA 0.654 52.725 52.037 0.057 0.000 0.777 346 A CB 0.345 19.401 19.000 0.093 0.000 1.013 346 A HN 0.389 nan 8.150 nan 0.000 0.493 347 N N 0.750 119.511 118.700 0.102 0.000 2.006 347 N HA -0.102 4.635 4.740 -0.005 0.000 0.196 347 N C 0.672 176.221 175.510 0.064 0.000 1.070 347 N CA 1.280 54.371 53.050 0.069 0.000 0.859 347 N CB -0.638 37.885 38.487 0.060 0.000 1.060 347 N HN 0.738 nan 8.380 nan 0.000 0.424 348 R N 0.689 121.222 120.500 0.054 0.000 2.861 348 R HA 0.058 4.395 4.340 -0.005 0.000 0.268 348 R C -0.142 176.148 176.300 -0.018 0.000 1.027 348 R CA 0.082 56.140 56.100 -0.070 0.000 1.163 348 R CB -0.011 30.091 30.300 -0.329 0.000 1.060 348 R HN 0.312 nan 8.270 nan 0.000 0.483 349 D N 0.274 120.627 120.400 -0.078 0.000 2.392 349 D HA 0.108 4.745 4.640 -0.005 0.000 0.228 349 D C -0.787 175.489 176.300 -0.040 0.000 1.074 349 D CA -0.427 53.578 54.000 0.009 0.000 0.838 349 D CB 0.365 41.185 40.800 0.033 0.000 1.067 349 D HN 0.394 nan 8.370 nan 0.000 0.511 350 F N 1.939 121.836 119.950 -0.088 0.000 2.660 350 F HA 0.096 4.619 4.527 -0.006 0.000 0.297 350 F C 2.190 177.635 175.800 -0.592 0.000 1.132 350 F CA -0.215 57.554 58.000 -0.386 0.000 1.372 350 F CB 0.107 38.853 39.000 -0.424 0.000 1.003 350 F HN 0.398 nan 8.300 nan 0.000 0.524 351 S N -0.267 115.344 115.700 -0.148 0.000 2.474 351 S HA -0.229 4.238 4.470 -0.005 0.000 0.235 351 S C 1.912 176.425 174.600 -0.145 0.000 0.997 351 S CA 0.661 58.791 58.200 -0.116 0.000 0.949 351 S CB -1.214 61.985 63.200 -0.001 0.000 0.766 351 S HN 0.518 nan 8.310 nan 0.000 0.517 352 F N 1.577 121.511 119.950 -0.027 0.000 2.307 352 F HA 0.146 4.671 4.527 -0.004 0.000 0.301 352 F C 1.782 177.626 175.800 0.074 0.000 1.076 352 F CA -0.079 57.914 58.000 -0.011 0.000 1.383 352 F CB -0.969 37.931 39.000 -0.166 0.000 1.055 352 F HN 0.122 nan 8.300 nan 0.000 0.526 353 I N 1.246 121.459 120.570 -0.594 0.000 2.315 353 I HA -0.284 3.883 4.170 -0.005 0.000 0.251 353 I C 2.256 178.373 176.117 -0.000 0.000 1.125 353 I CA 1.273 62.428 61.300 -0.240 0.000 1.392 353 I CB -0.447 37.416 38.000 -0.228 0.000 1.065 353 I HN 0.265 nan 8.210 nan 0.000 0.424 354 I N 0.872 121.439 120.570 -0.006 0.000 2.761 354 I HA -0.188 3.979 4.170 -0.005 0.000 0.261 354 I C 2.321 178.489 176.117 0.084 0.000 1.198 354 I CA 0.939 62.266 61.300 0.045 0.000 1.482 354 I CB -0.808 37.210 38.000 0.029 0.000 1.100 354 I HN 0.358 nan 8.210 nan 0.000 0.445 355 K N 2.057 122.526 120.400 0.115 0.000 2.444 355 K HA 0.052 4.369 4.320 -0.005 0.000 0.193 355 K C 0.376 177.074 176.600 0.165 0.000 1.024 355 K CA 0.010 56.380 56.287 0.138 0.000 1.077 355 K CB 0.266 32.858 32.500 0.153 0.000 0.833 355 K HN 0.374 nan 8.250 nan 0.000 0.517 356 Q N 1.651 121.556 119.800 0.176 0.000 2.259 356 Q HA 0.165 4.502 4.340 -0.005 0.000 0.246 356 Q C -0.930 175.159 176.000 0.148 0.000 0.920 356 Q CA -0.602 55.316 55.803 0.191 0.000 0.895 356 Q CB 1.165 30.035 28.738 0.220 0.000 1.220 356 Q HN 0.305 nan 8.270 nan 0.000 0.439 357 N N -0.425 118.363 118.700 0.147 0.000 2.402 357 N HA 0.755 5.492 4.740 -0.005 0.000 0.294 357 N C 0.010 175.557 175.510 0.061 0.000 1.203 357 N CA -0.124 52.997 53.050 0.119 0.000 0.838 357 N CB 1.635 40.210 38.487 0.145 0.000 1.306 357 N HN 0.805 nan 8.380 nan 0.000 0.510 358 G N -0.377 108.444 108.800 0.035 0.000 2.568 358 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.222 358 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.222 358 G C 0.320 175.077 174.900 -0.238 0.000 1.321 358 G CA 0.020 45.046 45.100 -0.123 0.000 0.893 358 G HN 0.566 nan 8.290 nan 0.000 0.569 359 M N -0.209 119.034 119.600 -0.595 0.000 2.349 359 M HA 0.237 4.714 4.480 -0.005 0.000 0.266 359 M C 0.890 176.829 176.300 -0.602 0.000 1.076 359 M CA 1.217 56.123 55.300 -0.658 0.000 1.126 359 M CB -0.120 31.912 32.600 -0.947 0.000 1.392 359 M HN 0.299 nan 8.290 nan 0.000 0.440 360 F N -0.070 119.815 119.950 -0.109 0.000 2.535 360 F HA 0.549 5.074 4.527 -0.004 0.000 0.367 360 F C 0.580 176.387 175.800 0.011 0.000 1.096 360 F CA -1.181 56.793 58.000 -0.044 0.000 1.088 360 F CB 0.708 39.687 39.000 -0.036 0.000 1.387 360 F HN -0.126 nan 8.300 nan 0.000 0.494 361 S N -0.212 115.688 115.700 0.333 0.000 2.543 361 S HA 0.508 4.975 4.470 -0.005 0.000 0.273 361 S C -1.696 173.165 174.600 0.435 0.000 1.152 361 S CA -0.706 57.685 58.200 0.317 0.000 0.910 361 S CB 1.062 64.405 63.200 0.238 0.000 1.105 361 S HN 0.394 nan 8.310 nan 0.000 0.465 362 F N 4.042 124.146 119.950 0.257 0.000 2.368 362 F HA 0.417 4.941 4.527 -0.005 0.000 0.362 362 F C 1.750 177.794 175.800 0.407 0.000 1.137 362 F CA -1.116 57.023 58.000 0.232 0.000 1.161 362 F CB 1.094 40.155 39.000 0.101 0.000 1.265 362 F HN 0.901 nan 8.300 nan 0.000 0.530 363 S N 2.591 118.537 115.700 0.411 0.000 2.489 363 S HA 0.103 4.570 4.470 -0.005 0.000 0.228 363 S C 1.536 176.383 174.600 0.411 0.000 0.995 363 S CA 0.523 59.014 58.200 0.485 0.000 0.934 363 S CB -0.550 62.901 63.200 0.419 0.000 0.771 363 S HN 1.307 nan 8.310 nan 0.000 0.522 364 G N 0.936 109.807 108.800 0.118 0.000 2.212 364 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.255 364 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.255 364 G C -0.268 174.669 174.900 0.063 0.000 1.062 364 G CA 0.309 45.431 45.100 0.038 0.000 0.815 364 G HN 0.561 nan 8.290 nan 0.000 0.497 365 L N 0.826 122.082 121.223 0.055 0.000 2.334 365 L HA 0.657 4.994 4.340 -0.005 0.000 0.275 365 L C 1.446 178.322 176.870 0.010 0.000 1.036 365 L CA -0.511 54.372 54.840 0.072 0.000 0.807 365 L CB 1.599 43.723 42.059 0.107 0.000 1.231 365 L HN 0.397 nan 8.230 nan 0.000 0.438 366 T N -1.516 113.049 114.554 0.018 0.000 2.766 366 T HA 0.121 4.468 4.350 -0.005 0.000 0.295 366 T C 1.017 175.722 174.700 0.008 0.000 1.024 366 T CA -0.485 61.617 62.100 0.003 0.000 1.018 366 T CB 1.072 69.945 68.868 0.009 0.000 1.002 366 T HN 0.486 nan 8.240 nan 0.000 0.532 367 K N 0.561 120.964 120.400 0.004 0.000 2.063 367 K HA -0.093 4.224 4.320 -0.005 0.000 0.208 367 K C 2.344 178.952 176.600 0.014 0.000 1.048 367 K CA 1.839 58.131 56.287 0.009 0.000 0.928 367 K CB -0.358 32.147 32.500 0.007 0.000 0.713 367 K HN 0.733 nan 8.250 nan 0.000 0.442 368 E N 0.154 120.364 120.200 0.016 0.000 2.106 368 E HA -0.142 4.205 4.350 -0.005 0.000 0.192 368 E C 1.951 178.571 176.600 0.034 0.000 0.984 368 E CA 1.109 57.522 56.400 0.021 0.000 0.806 368 E CB 0.012 29.724 29.700 0.020 0.000 0.750 368 E HN 0.340 nan 8.360 nan 0.000 0.458 369 Q N 0.075 119.899 119.800 0.041 0.000 2.123 369 Q HA -0.087 4.250 4.340 -0.005 0.000 0.199 369 Q C 2.442 178.478 176.000 0.059 0.000 0.966 369 Q CA 1.437 57.276 55.803 0.060 0.000 0.845 369 Q CB -0.142 28.636 28.738 0.066 0.000 0.907 369 Q HN 0.368 nan 8.270 nan 0.000 0.439 370 V N -0.840 119.099 119.914 0.042 0.000 2.548 370 V HA -0.176 3.941 4.120 -0.005 0.000 0.249 370 V C 1.914 178.014 176.094 0.010 0.000 1.055 370 V CA 1.170 63.489 62.300 0.032 0.000 1.065 370 V CB -0.439 31.402 31.823 0.029 0.000 0.681 370 V HN 0.350 nan 8.190 nan 0.000 0.462 371 L N 0.106 121.334 121.223 0.009 0.000 1.994 371 L HA -0.165 4.172 4.340 -0.005 0.000 0.208 371 L C 2.950 179.819 176.870 -0.003 0.000 1.071 371 L CA 2.431 57.265 54.840 -0.010 0.000 0.745 371 L CB -0.380 41.678 42.059 -0.001 0.000 0.892 371 L HN 0.413 nan 8.230 nan 0.000 0.431 372 R N -0.300 120.222 120.500 0.036 0.000 2.094 372 R HA -0.244 4.093 4.340 -0.005 0.000 0.239 372 R C 2.153 178.546 176.300 0.154 0.000 1.137 372 R CA 1.803 57.948 56.100 0.075 0.000 0.943 372 R CB -0.764 29.610 30.300 0.123 0.000 0.850 372 R HN 0.189 nan 8.270 nan 0.000 0.433 373 L N 1.177 122.524 121.223 0.205 0.000 2.021 373 L HA -0.228 4.109 4.340 -0.005 0.000 0.215 373 L C 2.520 179.494 176.870 0.173 0.000 1.074 373 L CA 2.349 57.364 54.840 0.293 0.000 0.760 373 L CB -1.144 40.978 42.059 0.105 0.000 0.889 373 L HN 0.358 nan 8.230 nan 0.000 0.433 374 R N -0.623 119.857 120.500 -0.034 0.000 2.092 374 R HA -0.181 4.156 4.340 -0.005 0.000 0.226 374 R C 2.257 178.473 176.300 -0.140 0.000 1.140 374 R CA 1.721 57.679 56.100 -0.236 0.000 0.910 374 R CB -0.572 29.482 30.300 -0.409 0.000 0.822 374 R HN 0.311 nan 8.270 nan 0.000 0.433 375 E N 0.101 120.235 120.200 -0.111 0.000 2.097 375 E HA -0.283 4.064 4.350 -0.005 0.000 0.196 375 E C 1.797 178.323 176.600 -0.123 0.000 1.000 375 E CA 2.073 58.419 56.400 -0.090 0.000 0.804 375 E CB 0.039 29.695 29.700 -0.073 0.000 0.740 375 E HN 0.504 nan 8.360 nan 0.000 0.454 376 E N -1.544 118.550 120.200 -0.177 0.000 2.102 376 E HA -0.055 4.292 4.350 -0.005 0.000 0.190 376 E C 1.330 177.581 176.600 -0.581 0.000 0.971 376 E CA 0.672 56.808 56.400 -0.440 0.000 0.821 376 E CB 0.047 29.361 29.700 -0.643 0.000 0.777 376 E HN 0.177 nan 8.360 nan 0.000 0.460 377 F N -1.214 118.732 119.950 -0.007 0.000 2.706 377 F HA 0.410 4.935 4.527 -0.004 0.000 0.308 377 F C 1.364 177.187 175.800 0.039 0.000 1.095 377 F CA 0.196 58.203 58.000 0.013 0.000 1.244 377 F CB 1.376 40.385 39.000 0.015 0.000 1.063 377 F HN 0.167 nan 8.300 nan 0.000 0.582 378 G N 1.101 110.006 108.800 0.175 0.000 2.148 378 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.254 378 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.254 378 G C -0.025 175.079 174.900 0.340 0.000 0.981 378 G CA 0.165 45.405 45.100 0.233 0.000 0.670 378 G HN 0.165 nan 8.290 nan 0.000 0.528 379 V N 0.749 120.794 119.914 0.218 0.000 2.461 379 V HA 0.483 4.600 4.120 -0.005 0.000 0.275 379 V C -0.021 176.153 176.094 0.133 0.000 1.047 379 V CA -0.580 61.848 62.300 0.213 0.000 0.955 379 V CB 0.852 32.745 31.823 0.116 0.000 0.988 379 V HN 0.218 nan 8.190 nan 0.000 0.471 380 Y N 3.643 124.002 120.300 0.098 0.000 2.417 380 Y HA 0.688 5.235 4.550 -0.005 0.000 0.336 380 Y C 0.477 176.390 175.900 0.023 0.000 0.961 380 Y CA -0.392 57.752 58.100 0.075 0.000 1.215 380 Y CB 1.334 39.838 38.460 0.074 0.000 1.120 380 Y HN 0.733 nan 8.280 nan 0.000 0.499 381 A N 2.434 125.315 122.820 0.102 0.000 2.386 381 A HA 0.810 5.127 4.320 -0.005 0.000 0.308 381 A C -0.871 176.762 177.584 0.082 0.000 1.128 381 A CA -0.795 51.295 52.037 0.088 0.000 0.789 381 A CB 0.922 19.964 19.000 0.070 0.000 1.325 381 A HN 0.417 nan 8.150 nan 0.000 0.437 382 V N 1.200 121.163 119.914 0.081 0.000 2.924 382 V HA 0.297 4.414 4.120 -0.005 0.000 0.305 382 V C 1.806 177.937 176.094 0.061 0.000 1.073 382 V CA 0.768 63.108 62.300 0.067 0.000 1.098 382 V CB 1.263 33.116 31.823 0.051 0.000 1.000 382 V HN 1.226 nan 8.190 nan 0.000 0.484 383 A N 3.070 125.918 122.820 0.047 0.000 2.024 383 A HA -0.138 4.179 4.320 -0.005 0.000 0.220 383 A C 2.182 179.791 177.584 0.041 0.000 1.164 383 A CA 1.952 54.011 52.037 0.036 0.000 0.643 383 A CB -0.623 18.393 19.000 0.026 0.000 0.806 383 A HN 1.075 nan 8.150 nan 0.000 0.451 384 S N -1.663 114.084 115.700 0.079 0.000 2.547 384 S HA 0.284 4.751 4.470 -0.005 0.000 0.235 384 S C 1.497 176.101 174.600 0.007 0.000 0.980 384 S CA 1.030 59.300 58.200 0.117 0.000 0.941 384 S CB -0.620 62.775 63.200 0.325 0.000 0.763 384 S HN 1.926 nan 8.310 nan 0.000 0.532 385 G N 1.375 110.197 108.800 0.038 0.000 2.143 385 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.249 385 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.249 385 G C 0.060 175.038 174.900 0.130 0.000 0.981 385 G CA 0.054 45.169 45.100 0.026 0.000 0.665 385 G HN 0.679 nan 8.290 nan 0.000 0.528 386 R N 0.288 120.919 120.500 0.219 0.000 2.316 386 R HA 0.461 4.798 4.340 -0.005 0.000 0.314 386 R C -0.313 176.093 176.300 0.176 0.000 1.069 386 R CA -0.192 56.071 56.100 0.273 0.000 0.959 386 R CB 0.590 30.970 30.300 0.133 0.000 0.987 386 R HN 0.064 nan 8.270 nan 0.000 0.446 387 V N 4.925 124.957 119.914 0.198 0.000 2.435 387 V HA 0.095 4.212 4.120 -0.005 0.000 0.290 387 V C -0.095 176.102 176.094 0.171 0.000 1.030 387 V CA -0.860 61.508 62.300 0.113 0.000 0.881 387 V CB 1.638 33.465 31.823 0.007 0.000 0.983 387 V HN 0.714 nan 8.190 nan 0.000 0.445 388 N N 4.593 123.380 118.700 0.144 0.000 2.448 388 N HA 0.118 4.855 4.740 -0.005 0.000 0.250 388 N C 0.757 176.220 175.510 -0.078 0.000 1.136 388 N CA 0.106 53.228 53.050 0.121 0.000 0.953 388 N CB 1.348 39.899 38.487 0.108 0.000 1.251 388 N HN 0.382 nan 8.380 nan 0.000 0.502 389 V N 3.353 123.191 119.914 -0.127 0.000 2.332 389 V HA -0.241 3.876 4.120 -0.005 0.000 0.248 389 V C 2.155 178.160 176.094 -0.149 0.000 1.055 389 V CA 2.180 64.369 62.300 -0.186 0.000 1.038 389 V CB -0.941 30.794 31.823 -0.147 0.000 0.651 389 V HN 0.779 nan 8.190 nan 0.000 0.450 390 A N 0.149 122.900 122.820 -0.116 0.000 2.272 390 A HA 0.005 4.322 4.320 -0.005 0.000 0.213 390 A C 2.059 179.588 177.584 -0.090 0.000 1.183 390 A CA 1.425 53.411 52.037 -0.086 0.000 0.719 390 A CB -0.681 18.314 19.000 -0.009 0.000 0.771 390 A HN 0.583 nan 8.150 nan 0.000 0.484 391 G N -1.571 107.152 108.800 -0.129 0.000 3.126 391 G HA2 0.378 4.335 3.960 -0.005 0.000 0.224 391 G HA3 0.378 4.335 3.960 -0.005 0.000 0.224 391 G C 0.468 175.132 174.900 -0.395 0.000 1.142 391 G CA -0.373 44.518 45.100 -0.348 0.000 0.759 391 G HN 0.430 nan 8.290 nan 0.000 0.550 392 M N 1.740 121.190 119.600 -0.250 0.000 2.277 392 M HA 0.457 4.934 4.480 -0.005 0.000 0.350 392 M C 0.085 176.296 176.300 -0.148 0.000 1.180 392 M CA -0.124 55.055 55.300 -0.201 0.000 1.103 392 M CB 1.796 34.280 32.600 -0.193 0.000 1.577 392 M HN 0.102 nan 8.290 nan 0.000 0.459 393 T N -1.154 113.333 114.554 -0.112 0.000 2.900 393 T HA 0.451 4.798 4.350 -0.005 0.000 0.303 393 T C -2.603 172.074 174.700 -0.040 0.000 1.142 393 T CA -1.712 60.346 62.100 -0.070 0.000 1.007 393 T CB 1.863 70.688 68.868 -0.071 0.000 1.156 393 T HN 0.281 nan 8.240 nan 0.000 0.490 394 P HA -0.067 nan 4.420 nan 0.000 0.218 394 P C 0.832 178.127 177.300 -0.009 0.000 1.146 394 P CA 1.064 64.159 63.100 -0.008 0.000 0.813 394 P CB 0.086 31.785 31.700 -0.001 0.000 0.778 395 D N -0.883 119.509 120.400 -0.013 0.000 2.137 395 D HA -0.083 4.554 4.640 -0.005 0.000 0.202 395 D C 1.425 177.718 176.300 -0.013 0.000 0.970 395 D CA 1.099 55.093 54.000 -0.010 0.000 0.837 395 D CB -0.598 40.199 40.800 -0.005 0.000 0.981 395 D HN 0.333 nan 8.370 nan 0.000 0.475 396 N N 0.362 119.046 118.700 -0.027 0.000 2.412 396 N HA -0.054 4.683 4.740 -0.005 0.000 0.184 396 N C 1.554 177.052 175.510 -0.021 0.000 1.101 396 N CA 0.154 53.189 53.050 -0.026 0.000 0.881 396 N CB -0.412 38.048 38.487 -0.045 0.000 0.969 396 N HN -0.016 nan 8.380 nan 0.000 0.459 397 M N 0.511 120.101 119.600 -0.017 0.000 2.260 397 M HA 0.003 4.480 4.480 -0.005 0.000 0.261 397 M C 1.763 178.065 176.300 0.004 0.000 1.066 397 M CA 1.295 56.596 55.300 0.002 0.000 1.082 397 M CB -0.261 32.347 32.600 0.012 0.000 1.388 397 M HN 0.361 nan 8.290 nan 0.000 0.419 398 A N -0.206 122.610 122.820 -0.005 0.000 1.878 398 A HA 0.088 4.405 4.320 -0.005 0.000 0.213 398 A C -0.383 177.190 177.584 -0.017 0.000 1.192 398 A CA 0.714 52.744 52.037 -0.012 0.000 0.619 398 A CB -1.935 17.060 19.000 -0.009 0.000 0.837 398 A HN 0.408 nan 8.150 nan 0.000 0.446 399 P HA -0.126 nan 4.420 nan 0.000 0.217 399 P C 1.780 179.065 177.300 -0.025 0.000 1.150 399 P CA 0.743 63.841 63.100 -0.003 0.000 0.832 399 P CB -0.138 31.574 31.700 0.020 0.000 0.787 400 L N -0.611 120.601 121.223 -0.017 0.000 2.017 400 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 400 L C 1.917 178.765 176.870 -0.037 0.000 1.073 400 L CA 1.930 56.759 54.840 -0.020 0.000 0.745 400 L CB -0.850 41.205 42.059 -0.007 0.000 0.894 400 L HN -0.040 nan 8.230 nan 0.000 0.432 401 C N 0.163 119.449 119.300 -0.024 0.000 2.491 401 C HA -0.043 4.414 4.460 -0.005 0.000 0.277 401 C C 2.340 177.257 174.990 -0.123 0.000 1.455 401 C CA 0.547 59.525 59.018 -0.067 0.000 1.758 401 C CB -1.193 26.503 27.740 -0.073 0.000 1.745 401 C HN 0.597 nan 8.230 nan 0.000 0.558 402 E N 0.812 120.937 120.200 -0.126 0.000 2.127 402 E HA 0.038 4.385 4.350 -0.005 0.000 0.191 402 E C 2.407 178.833 176.600 -0.291 0.000 0.964 402 E CA 0.823 57.132 56.400 -0.151 0.000 0.832 402 E CB -0.243 29.404 29.700 -0.088 0.000 0.790 402 E HN 0.546 nan 8.360 nan 0.000 0.465 403 A N 1.661 124.219 122.820 -0.436 0.000 1.908 403 A HA -0.198 4.119 4.320 -0.005 0.000 0.218 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