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 1ngz_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNSGGTKY NEKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcTRRD DATA SEQUENCE SDYWGAGTTV TVSSASTKGP SVFPLAPSSK STSGGTAALG cLVKDYFPEP DATA SEQUENCE VTVSWNSGAL TSGVHTFPAV LQSSGLYSLS SVVTVPSSSL GTQTYIcNVN DATA SEQUENCE HKPSNTKVDK KVEPKSCDKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.946 176.000 -0.090 0.000 1.003 1 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 2 V N 2.328 122.090 119.914 -0.253 0.000 2.540 2 V HA 0.140 4.260 4.120 -0.000 0.000 0.297 2 V C -0.470 175.513 176.094 -0.186 0.000 1.024 2 V CA 0.478 62.563 62.300 -0.359 0.000 1.105 2 V CB 0.471 31.581 31.823 -1.189 0.000 0.938 2 V HN 0.403 nan 8.190 nan 0.000 0.482 3 Q N 5.215 124.990 119.800 -0.043 0.000 2.347 3 Q HA 0.624 4.964 4.340 -0.000 0.000 0.271 3 Q C -1.209 174.814 176.000 0.038 0.000 1.064 3 Q CA -0.528 55.278 55.803 0.005 0.000 0.800 3 Q CB 2.941 31.681 28.738 0.004 0.000 1.304 3 Q HN 0.628 nan 8.270 nan 0.000 0.438 4 L N 2.920 124.171 121.223 0.048 0.000 2.372 4 L HA 0.489 4.829 4.340 -0.000 0.000 0.274 4 L C -0.868 176.027 176.870 0.041 0.000 0.988 4 L CA -0.866 53.999 54.840 0.042 0.000 0.833 4 L CB 1.736 43.816 42.059 0.035 0.000 1.236 4 L HN 0.341 nan 8.230 nan 0.000 0.410 5 L N 3.670 124.903 121.223 0.017 0.000 2.287 5 L HA 0.501 4.841 4.340 -0.000 0.000 0.287 5 L C -0.192 176.699 176.870 0.035 0.000 1.022 5 L CA 0.300 55.156 54.840 0.026 0.000 0.814 5 L CB 1.296 43.359 42.059 0.006 0.000 1.217 5 L HN 0.541 nan 8.230 nan 0.000 0.420 6 E N 1.587 121.827 120.200 0.067 0.000 2.285 6 E HA 0.559 4.909 4.350 -0.000 0.000 0.254 6 E C -0.426 176.224 176.600 0.083 0.000 1.011 6 E CA -0.731 55.726 56.400 0.095 0.000 0.873 6 E CB 1.458 31.237 29.700 0.130 0.000 1.229 6 E HN 0.734 nan 8.360 nan 0.000 0.422 7 S N -0.998 114.760 115.700 0.096 0.000 2.632 7 S HA 0.401 4.871 4.470 -0.000 0.000 0.267 7 S C 0.848 175.487 174.600 0.064 0.000 1.193 7 S CA -0.283 57.961 58.200 0.074 0.000 1.003 7 S CB 1.051 64.298 63.200 0.078 0.000 1.073 7 S HN 0.628 nan 8.310 nan 0.000 0.553 8 G N 0.157 108.986 108.800 0.048 0.000 2.618 8 G HA2 0.547 4.507 3.960 -0.000 0.000 0.222 8 G HA3 0.547 4.507 3.960 -0.000 0.000 0.222 8 G C 0.062 174.984 174.900 0.036 0.000 1.520 8 G CA 0.103 45.225 45.100 0.037 0.000 0.930 8 G HN 1.251 nan 8.290 nan 0.000 0.547 9 A N -0.565 122.272 122.820 0.028 0.000 2.401 9 A HA 0.777 5.097 4.320 -0.000 0.000 0.310 9 A C -1.229 176.375 177.584 0.032 0.000 1.075 9 A CA -0.527 51.527 52.037 0.028 0.000 0.746 9 A CB 1.538 20.541 19.000 0.005 0.000 1.277 9 A HN 0.391 nan 8.150 nan 0.000 0.425 10 E N 1.173 121.402 120.200 0.047 0.000 2.275 10 E HA 0.500 4.850 4.350 -0.000 0.000 0.270 10 E C -1.561 175.078 176.600 0.065 0.000 0.882 10 E CA -0.433 55.997 56.400 0.050 0.000 0.758 10 E CB 2.348 32.080 29.700 0.054 0.000 1.195 10 E HN 0.555 nan 8.360 nan 0.000 0.419 11 L N 2.808 124.070 121.223 0.065 0.000 2.295 11 L HA 0.669 5.009 4.340 -0.000 0.000 0.285 11 L C -0.720 176.214 176.870 0.106 0.000 1.035 11 L CA -0.955 53.948 54.840 0.104 0.000 0.806 11 L CB 1.322 43.446 42.059 0.109 0.000 1.214 11 L HN 0.291 nan 8.230 nan 0.000 0.426 12 V N 2.207 122.194 119.914 0.121 0.000 3.049 12 V HA 0.386 4.506 4.120 -0.000 0.000 0.309 12 V C -0.458 175.693 176.094 0.095 0.000 1.148 12 V CA -1.171 61.183 62.300 0.090 0.000 0.990 12 V CB 2.351 34.212 31.823 0.064 0.000 1.039 12 V HN 0.620 nan 8.190 nan 0.000 0.430 13 K N 2.271 122.711 120.400 0.067 0.000 2.118 13 K HA 0.483 4.803 4.320 -0.000 0.000 0.264 13 K C -2.631 173.991 176.600 0.037 0.000 1.000 13 K CA -1.601 54.716 56.287 0.050 0.000 0.929 13 K CB 0.947 33.468 32.500 0.034 0.000 1.021 13 K HN 0.378 nan 8.250 nan 0.000 0.463 14 P HA -0.058 nan 4.420 nan 0.000 0.267 14 P C 0.563 177.870 177.300 0.013 0.000 1.200 14 P CA 0.782 63.894 63.100 0.021 0.000 0.772 14 P CB 0.555 32.261 31.700 0.011 0.000 0.855 15 G N 0.744 109.551 108.800 0.011 0.000 2.284 15 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.247 15 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.247 15 G C 0.558 175.459 174.900 0.002 0.000 1.012 15 G CA 0.201 45.303 45.100 0.003 0.000 0.618 15 G HN 0.850 nan 8.290 nan 0.000 0.521 16 A N -0.332 122.492 122.820 0.007 0.000 2.275 16 A HA 0.876 5.196 4.320 -0.000 0.000 0.282 16 A C 0.635 178.216 177.584 -0.004 0.000 1.275 16 A CA 0.972 53.010 52.037 0.002 0.000 0.842 16 A CB 0.719 19.725 19.000 0.011 0.000 1.280 16 A HN 1.195 nan 8.150 nan 0.000 0.508 17 S N -2.379 113.313 115.700 -0.013 0.000 2.599 17 S HA 0.645 5.115 4.470 -0.000 0.000 0.287 17 S C -1.208 173.372 174.600 -0.032 0.000 1.105 17 S CA -0.456 57.727 58.200 -0.028 0.000 0.899 17 S CB 1.717 64.894 63.200 -0.039 0.000 1.100 17 S HN 1.212 nan 8.310 nan 0.000 0.482 18 V N 1.550 121.432 119.914 -0.054 0.000 2.925 18 V HA 0.676 4.796 4.120 -0.000 0.000 0.311 18 V C -1.510 174.531 176.094 -0.088 0.000 1.104 18 V CA -0.698 61.568 62.300 -0.056 0.000 0.954 18 V CB 2.031 33.826 31.823 -0.047 0.000 1.022 18 V HN 0.838 nan 8.190 nan 0.000 0.427 19 K N 5.290 125.651 120.400 -0.065 0.000 2.507 19 K HA 0.619 4.939 4.320 -0.000 0.000 0.253 19 K C -1.625 174.981 176.600 0.010 0.000 0.969 19 K CA -0.614 55.634 56.287 -0.065 0.000 0.908 19 K CB 1.093 33.541 32.500 -0.087 0.000 1.127 19 K HN 0.547 nan 8.250 nan 0.000 0.437 20 L N 2.782 123.991 121.223 -0.024 0.000 2.350 20 L HA 0.353 4.693 4.340 -0.000 0.000 0.275 20 L C 0.313 177.326 176.870 0.238 0.000 1.099 20 L CA -0.004 54.880 54.840 0.073 0.000 0.808 20 L CB 1.467 43.532 42.059 0.010 0.000 1.149 20 L HN 0.630 nan 8.230 nan 0.000 0.442 21 S N 0.708 116.575 115.700 0.278 0.000 2.593 21 S HA 0.692 5.162 4.470 -0.000 0.000 0.297 21 S C -0.539 174.171 174.600 0.182 0.000 1.112 21 S CA -0.825 57.482 58.200 0.179 0.000 1.043 21 S CB 1.729 65.019 63.200 0.149 0.000 1.054 21 S HN 0.736 nan 8.310 nan 0.000 0.516 22 c N 3.162 121.787 118.600 0.041 0.000 2.789 22 c HA 0.505 5.075 4.570 -0.000 0.000 0.324 22 c C -0.766 173.265 174.090 -0.099 0.000 1.042 22 c CA -0.621 55.716 56.329 0.012 0.000 1.396 22 c CB -0.635 41.851 42.510 -0.040 0.000 1.870 22 c HN 0.995 nan 8.230 nan 0.000 0.470 23 K N 4.238 124.574 120.400 -0.106 0.000 2.285 23 K HA 0.586 4.906 4.320 -0.000 0.000 0.286 23 K C 0.278 176.797 176.600 -0.135 0.000 1.072 23 K CA 0.138 56.323 56.287 -0.170 0.000 0.913 23 K CB 1.355 33.779 32.500 -0.127 0.000 1.067 23 K HN 0.765 nan 8.250 nan 0.000 0.479 24 A N 2.300 124.993 122.820 -0.212 0.000 2.295 24 A HA 0.640 4.960 4.320 -0.000 0.000 0.318 24 A C -0.207 177.252 177.584 -0.209 0.000 1.134 24 A CA -0.450 51.520 52.037 -0.111 0.000 0.827 24 A CB 0.820 19.846 19.000 0.043 0.000 1.136 24 A HN 0.746 nan 8.150 nan 0.000 0.493 25 S N -0.686 114.940 115.700 -0.124 0.000 2.588 25 S HA 0.681 5.151 4.470 -0.000 0.000 0.269 25 S C 0.327 174.903 174.600 -0.042 0.000 1.157 25 S CA 0.239 58.354 58.200 -0.142 0.000 0.824 25 S CB 0.953 64.098 63.200 -0.090 0.000 1.126 25 S HN 2.642 nan 8.310 nan 0.000 0.464 26 G N -0.004 108.767 108.800 -0.049 0.000 2.176 26 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.253 26 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.253 26 G C -0.241 174.723 174.900 0.107 0.000 0.979 26 G CA 1.043 46.153 45.100 0.017 0.000 0.641 26 G HN 2.215 nan 8.290 nan 0.000 0.530 27 Y N -2.946 117.315 120.300 -0.065 0.000 2.713 27 Y HA 0.661 5.211 4.550 -0.000 0.000 0.335 27 Y C -0.123 175.818 175.900 0.068 0.000 1.222 27 Y CA -0.785 57.298 58.100 -0.028 0.000 1.061 27 Y CB 0.284 38.655 38.460 -0.148 0.000 1.314 27 Y HN 0.133 nan 8.280 nan 0.000 0.453 28 T N 3.810 118.490 114.554 0.209 0.000 2.848 28 T HA 0.082 4.432 4.350 -0.000 0.000 0.283 28 T C 0.689 175.474 174.700 0.142 0.000 0.919 28 T CA 0.095 62.267 62.100 0.119 0.000 1.071 28 T CB -0.544 68.423 68.868 0.164 0.000 0.912 28 T HN 0.666 nan 8.240 nan 0.000 0.570 29 F N 3.368 123.119 119.950 -0.331 0.000 2.063 29 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 29 F C 2.684 178.510 175.800 0.043 0.000 1.105 29 F CA 2.050 59.890 58.000 -0.267 0.000 1.215 29 F CB -0.138 38.701 39.000 -0.268 0.000 0.972 29 F HN 0.542 nan 8.300 nan 0.000 0.483 30 T N -0.445 114.068 114.554 -0.069 0.000 2.929 30 T HA -0.061 4.289 4.350 -0.000 0.000 0.271 30 T C 0.736 175.333 174.700 -0.171 0.000 1.085 30 T CA 0.868 62.853 62.100 -0.191 0.000 1.125 30 T CB -0.429 68.396 68.868 -0.072 0.000 0.874 30 T HN 0.171 nan 8.240 nan 0.000 0.494 31 S N 1.085 116.769 115.700 -0.026 0.000 2.525 31 S HA 0.583 5.053 4.470 -0.000 0.000 0.278 31 S C -1.557 173.066 174.600 0.039 0.000 1.234 31 S CA -0.511 57.614 58.200 -0.126 0.000 1.058 31 S CB 0.249 63.383 63.200 -0.109 0.000 0.983 31 S HN 0.514 nan 8.310 nan 0.000 0.495 32 Y N -1.704 118.568 120.300 -0.046 0.000 2.683 32 Y HA -0.137 4.413 4.550 -0.000 0.000 0.023 32 Y C -0.723 175.163 175.900 -0.024 0.000 1.936 32 Y CA -0.386 57.719 58.100 0.008 0.000 1.300 32 Y CB -1.370 37.084 38.460 -0.010 0.000 1.964 32 Y HN 0.739 nan 8.280 nan 0.000 0.274 33 W N 4.700 126.075 121.300 0.125 0.000 2.170 33 W HA 0.435 5.095 4.660 -0.000 0.000 0.342 33 W C 0.518 177.121 176.519 0.141 0.000 1.294 33 W CA -0.120 57.277 57.345 0.086 0.000 1.246 33 W CB 0.368 29.902 29.460 0.124 0.000 1.156 33 W HN 0.459 nan 8.180 nan 0.000 0.572 34 M N 4.125 123.901 119.600 0.293 0.000 2.227 34 M HA 0.317 4.797 4.480 -0.000 0.000 0.335 34 M C -0.841 175.558 176.300 0.165 0.000 1.053 34 M CA -0.150 55.256 55.300 0.177 0.000 0.973 34 M CB 0.666 33.312 32.600 0.077 0.000 1.623 34 M HN 0.382 nan 8.290 nan 0.000 0.434 35 H N 2.643 121.668 119.070 -0.075 0.000 2.567 35 H HA 0.442 4.998 4.556 -0.000 0.000 0.345 35 H C -1.549 173.602 175.328 -0.296 0.000 1.169 35 H CA -0.484 55.549 56.048 -0.026 0.000 1.227 35 H CB 1.351 31.191 29.762 0.128 0.000 1.607 35 H HN 0.694 nan 8.280 nan 0.000 0.534 36 W N 1.071 122.311 121.300 -0.100 0.000 2.785 36 W HA 0.477 5.137 4.660 -0.000 0.000 0.333 36 W C -0.978 175.453 176.519 -0.146 0.000 1.062 36 W CA -0.438 56.845 57.345 -0.103 0.000 1.233 36 W CB 1.663 31.038 29.460 -0.142 0.000 1.413 36 W HN 0.163 nan 8.180 nan 0.000 0.489 37 V N 2.565 122.646 119.914 0.279 0.000 2.876 37 V HA 0.506 4.626 4.120 -0.000 0.000 0.312 37 V C -0.624 175.663 176.094 0.323 0.000 1.085 37 V CA -1.571 60.890 62.300 0.268 0.000 0.945 37 V CB 2.039 34.087 31.823 0.374 0.000 1.017 37 V HN 0.421 nan 8.190 nan 0.000 0.428 38 K N 2.823 123.325 120.400 0.170 0.000 2.270 38 K HA 0.665 4.985 4.320 -0.000 0.000 0.255 38 K C -1.019 175.610 176.600 0.049 0.000 0.936 38 K CA -0.573 55.700 56.287 -0.022 0.000 0.809 38 K CB 1.849 34.331 32.500 -0.030 0.000 1.131 38 K HN 0.776 nan 8.250 nan 0.000 0.427 39 Q N 4.308 124.077 119.800 -0.051 0.000 2.275 39 Q HA 0.299 4.639 4.340 -0.000 0.000 0.266 39 Q C -1.383 174.605 176.000 -0.019 0.000 1.002 39 Q CA -0.730 55.105 55.803 0.054 0.000 0.761 39 Q CB 1.384 30.244 28.738 0.204 0.000 1.255 39 Q HN 0.575 nan 8.270 nan 0.000 0.446 40 R N 3.584 124.096 120.500 0.020 0.000 2.540 40 R HA 0.455 4.795 4.340 -0.000 0.000 0.287 40 R C -2.427 173.898 176.300 0.042 0.000 0.980 40 R CA -2.064 54.050 56.100 0.022 0.000 0.966 40 R CB 0.916 31.242 30.300 0.044 0.000 1.106 40 R HN 0.467 nan 8.270 nan 0.000 0.480 41 P HA -0.094 nan 4.420 nan 0.000 0.253 41 P C 0.103 177.431 177.300 0.047 0.000 1.159 41 P CA 1.070 64.199 63.100 0.048 0.000 0.779 41 P CB 0.155 31.888 31.700 0.055 0.000 0.745 42 G N 3.852 112.679 108.800 0.044 0.000 2.395 42 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.292 42 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.292 42 G C 0.659 175.586 174.900 0.044 0.000 0.953 42 G CA -0.174 44.950 45.100 0.040 0.000 1.207 42 G HN 0.544 nan 8.290 nan 0.000 0.503 43 R N -0.263 120.268 120.500 0.052 0.000 2.549 43 R HA 0.358 4.698 4.340 -0.000 0.000 0.399 43 R C 1.090 177.433 176.300 0.072 0.000 0.964 43 R CA 0.238 56.374 56.100 0.060 0.000 1.173 43 R CB 0.311 30.649 30.300 0.064 0.000 1.535 43 R HN 1.828 nan 8.270 nan 0.000 0.551 44 G N 2.294 111.135 108.800 0.069 0.000 3.000 44 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.686 44 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.686 44 G C -0.420 174.547 174.900 0.112 0.000 1.114 44 G CA -0.677 44.471 45.100 0.080 0.000 0.902 44 G HN 0.056 nan 8.290 nan 0.000 0.564 45 L N 1.630 122.928 121.223 0.125 0.000 2.483 45 L HA 0.408 4.748 4.340 -0.000 0.000 0.275 45 L C 1.122 178.119 176.870 0.211 0.000 1.220 45 L CA 0.900 55.845 54.840 0.175 0.000 0.833 45 L CB 0.456 42.634 42.059 0.199 0.000 1.102 45 L HN 0.694 nan 8.230 nan 0.000 0.490 46 E N 0.671 121.019 120.200 0.246 0.000 2.272 46 E HA 0.171 4.521 4.350 -0.000 0.000 0.269 46 E C -1.658 175.114 176.600 0.287 0.000 0.877 46 E CA -0.734 55.848 56.400 0.305 0.000 0.755 46 E CB 1.676 31.614 29.700 0.398 0.000 1.192 46 E HN 0.494 nan 8.360 nan 0.000 0.422 47 W N 4.878 126.266 121.300 0.147 0.000 2.322 47 W HA 0.291 4.951 4.660 -0.000 0.000 0.307 47 W C -0.046 176.484 176.519 0.018 0.000 1.220 47 W CA -0.150 57.254 57.345 0.099 0.000 1.210 47 W CB 0.413 29.943 29.460 0.117 0.000 1.223 47 W HN 0.636 nan 8.180 nan 0.000 0.511 48 I N 4.650 124.798 120.570 -0.704 0.000 2.429 48 I HA 0.328 4.498 4.170 -0.000 0.000 0.247 48 I C 1.435 176.958 176.117 -0.991 0.000 1.099 48 I CA 0.935 61.718 61.300 -0.862 0.000 1.422 48 I CB -0.452 37.110 38.000 -0.730 0.000 1.112 48 I HN 0.572 nan 8.210 nan 0.000 0.430 49 G N 0.789 108.635 108.800 -1.590 0.000 2.321 49 G HA2 0.467 4.427 3.960 -0.000 0.000 0.296 49 G HA3 0.467 4.427 3.960 -0.000 0.000 0.296 49 G C -1.603 172.782 174.900 -0.859 0.000 1.287 49 G CA -0.875 43.301 45.100 -1.540 0.000 0.846 49 G HN 0.265 nan 8.290 nan 0.000 0.508 50 R N -1.286 118.959 120.500 -0.425 0.000 2.739 50 R HA 0.853 5.193 4.340 -0.000 0.000 0.271 50 R C -1.591 174.742 176.300 0.055 0.000 1.010 50 R CA -1.021 54.975 56.100 -0.174 0.000 0.897 50 R CB 2.199 32.226 30.300 -0.454 0.000 1.236 50 R HN 0.853 nan 8.270 nan 0.000 0.466 51 I N 1.109 121.818 120.570 0.231 0.000 2.686 51 I HA 0.294 4.464 4.170 -0.000 0.000 0.295 51 I C -1.387 174.724 176.117 -0.011 0.000 1.114 51 I CA -0.844 60.562 61.300 0.176 0.000 1.038 51 I CB 2.405 40.461 38.000 0.094 0.000 1.238 51 I HN 0.780 nan 8.210 nan 0.000 0.420 52 D N 8.593 128.730 120.400 -0.439 0.000 2.428 52 D HA 0.318 4.958 4.640 -0.000 0.000 0.221 52 D C -2.029 173.985 176.300 -0.475 0.000 1.123 52 D CA -2.297 51.136 54.000 -0.946 0.000 0.869 52 D CB 1.826 41.844 40.800 -1.304 0.000 1.032 52 D HN 0.238 nan 8.370 nan 0.000 0.506 53 P HA -0.105 nan 4.420 nan 0.000 0.219 53 P C 1.024 178.176 177.300 -0.248 0.000 1.146 53 P CA 0.766 63.645 63.100 -0.369 0.000 0.808 53 P CB 0.351 31.577 31.700 -0.791 0.000 0.779 54 N N -0.617 117.912 118.700 -0.284 0.000 2.106 54 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 54 N C 1.611 177.038 175.510 -0.139 0.000 1.029 54 N CA 1.974 54.913 53.050 -0.185 0.000 0.848 54 N CB -0.391 37.975 38.487 -0.201 0.000 1.007 54 N HN 0.039 nan 8.380 nan 0.000 0.423 55 S N -2.418 113.177 115.700 -0.175 0.000 2.492 55 S HA 0.308 4.778 4.470 -0.000 0.000 0.218 55 S C 1.552 176.105 174.600 -0.078 0.000 1.016 55 S CA 0.569 58.702 58.200 -0.112 0.000 0.916 55 S CB 0.204 63.335 63.200 -0.115 0.000 0.791 55 S HN 0.546 nan 8.310 nan 0.000 0.513 56 G N 0.882 109.618 108.800 -0.107 0.000 2.175 56 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.244 56 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.244 56 G C 0.478 175.365 174.900 -0.021 0.000 0.982 56 G CA -0.126 44.947 45.100 -0.044 0.000 0.641 56 G HN 1.125 nan 8.290 nan 0.000 0.527 57 G N 0.386 109.155 108.800 -0.050 0.000 2.414 57 G HA2 0.583 4.543 3.960 -0.000 0.000 0.236 57 G HA3 0.583 4.543 3.960 -0.000 0.000 0.236 57 G C 0.413 175.380 174.900 0.113 0.000 1.293 57 G CA 1.412 46.535 45.100 0.039 0.000 0.869 57 G HN 1.539 nan 8.290 nan 0.000 0.556 58 T N -0.873 113.779 114.554 0.164 0.000 2.906 58 T HA 0.757 5.107 4.350 -0.000 0.000 0.295 58 T C -0.713 174.051 174.700 0.107 0.000 1.075 58 T CA -1.100 61.066 62.100 0.109 0.000 1.005 58 T CB 2.561 71.434 68.868 0.009 0.000 1.136 58 T HN 0.499 nan 8.240 nan 0.000 0.498 59 K N 0.994 121.352 120.400 -0.070 0.000 2.513 59 K HA 0.536 4.856 4.320 -0.000 0.000 0.251 59 K C -1.804 174.708 176.600 -0.147 0.000 0.939 59 K CA -0.728 55.584 56.287 0.042 0.000 0.793 59 K CB 2.172 34.732 32.500 0.100 0.000 1.241 59 K HN 0.625 nan 8.250 nan 0.000 0.431 60 Y N 0.150 120.526 120.300 0.127 0.000 2.562 60 Y HA 0.275 4.825 4.550 -0.000 0.000 0.343 60 Y C 0.344 176.371 175.900 0.212 0.000 1.025 60 Y CA -1.144 56.992 58.100 0.059 0.000 1.082 60 Y CB 1.289 39.778 38.460 0.047 0.000 1.264 60 Y HN 0.498 nan 8.280 nan 0.000 0.478 61 N N 2.072 120.999 118.700 0.378 0.000 2.497 61 N HA -0.027 4.713 4.740 -0.000 0.000 0.271 61 N C 0.921 176.654 175.510 0.372 0.000 1.142 61 N CA 0.172 53.516 53.050 0.490 0.000 0.965 61 N CB 0.851 39.692 38.487 0.590 0.000 1.077 61 N HN 0.920 nan 8.380 nan 0.000 0.462 62 E N 3.063 123.423 120.200 0.266 0.000 2.219 62 E HA -0.287 4.063 4.350 -0.000 0.000 0.198 62 E C 1.143 177.801 176.600 0.096 0.000 0.998 62 E CA 1.195 57.690 56.400 0.158 0.000 0.818 62 E CB -0.051 29.716 29.700 0.112 0.000 0.741 62 E HN 0.624 nan 8.360 nan 0.000 0.477 63 K N 0.064 120.518 120.400 0.090 0.000 2.209 63 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 63 K C 0.659 177.061 176.600 -0.330 0.000 1.048 63 K CA 1.134 57.340 56.287 -0.136 0.000 0.940 63 K CB -0.010 32.362 32.500 -0.213 0.000 0.729 63 K HN 0.188 nan 8.250 nan 0.000 0.451 64 F N 0.119 120.115 119.950 0.077 0.000 2.661 64 F HA 0.242 4.769 4.527 -0.000 0.000 0.306 64 F C 1.590 177.380 175.800 -0.017 0.000 1.094 64 F CA -0.359 57.671 58.000 0.050 0.000 1.254 64 F CB 0.393 39.441 39.000 0.080 0.000 1.040 64 F HN -0.112 nan 8.300 nan 0.000 0.562 65 K N 0.938 121.387 120.400 0.082 0.000 2.113 65 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 65 K C 1.798 178.300 176.600 -0.164 0.000 1.047 65 K CA 1.908 58.134 56.287 -0.102 0.000 0.928 65 K CB -0.092 32.381 32.500 -0.045 0.000 0.716 65 K HN 0.308 nan 8.250 nan 0.000 0.446 66 S N -1.004 114.647 115.700 -0.082 0.000 2.597 66 S HA 0.195 4.665 4.470 -0.000 0.000 0.224 66 S C 0.877 175.444 174.600 -0.055 0.000 0.955 66 S CA -0.449 57.703 58.200 -0.080 0.000 0.933 66 S CB 0.504 63.669 63.200 -0.058 0.000 0.788 66 S HN 0.153 nan 8.310 nan 0.000 0.488 67 K N 0.774 121.161 120.400 -0.022 0.000 2.504 67 K HA 0.476 4.796 4.320 -0.000 0.000 0.203 67 K C 0.439 177.045 176.600 0.010 0.000 1.350 67 K CA 0.581 56.878 56.287 0.016 0.000 0.953 67 K CB 0.516 33.064 32.500 0.080 0.000 1.243 67 K HN 0.360 nan 8.250 nan 0.000 0.534 68 A N 1.397 124.233 122.820 0.027 0.000 2.337 68 A HA 0.678 4.998 4.320 -0.000 0.000 0.329 68 A C -0.742 176.834 177.584 -0.013 0.000 1.146 68 A CA -0.244 51.794 52.037 0.002 0.000 0.800 68 A CB 0.991 20.026 19.000 0.058 0.000 1.220 68 A HN 0.007 nan 8.150 nan 0.000 0.472 69 T N 3.073 117.621 114.554 -0.011 0.000 2.890 69 T HA 0.478 4.828 4.350 -0.000 0.000 0.295 69 T C -0.540 174.185 174.700 0.043 0.000 0.993 69 T CA -0.180 61.952 62.100 0.054 0.000 0.979 69 T CB 0.450 69.304 68.868 -0.024 0.000 0.967 69 T HN 0.481 nan 8.240 nan 0.000 0.441 70 L N 3.918 125.234 121.223 0.156 0.000 2.307 70 L HA 0.757 5.097 4.340 -0.000 0.000 0.282 70 L C 0.839 177.761 176.870 0.088 0.000 1.051 70 L CA -0.624 54.219 54.840 0.005 0.000 0.804 70 L CB 1.253 43.269 42.059 -0.072 0.000 1.197 70 L HN 0.767 nan 8.230 nan 0.000 0.431 71 T N -0.219 114.407 114.554 0.120 0.000 2.778 71 T HA 0.739 5.089 4.350 -0.000 0.000 0.293 71 T C -0.914 173.945 174.700 0.264 0.000 1.144 71 T CA -0.787 61.412 62.100 0.165 0.000 1.010 71 T CB 2.148 71.099 68.868 0.138 0.000 1.325 71 T HN 0.376 nan 8.240 nan 0.000 0.515 72 V N -0.286 119.787 119.914 0.265 0.000 3.147 72 V HA 0.738 4.858 4.120 -0.000 0.000 0.306 72 V C -2.098 174.182 176.094 0.310 0.000 1.209 72 V CA -0.752 61.747 62.300 0.331 0.000 1.023 72 V CB 2.387 34.382 31.823 0.287 0.000 1.059 72 V HN 1.224 nan 8.190 nan 0.000 0.435 73 D N 2.716 123.304 120.400 0.312 0.000 2.420 73 D HA 0.410 5.050 4.640 -0.000 0.000 0.255 73 D C 0.746 177.138 176.300 0.152 0.000 1.185 73 D CA -0.369 53.763 54.000 0.219 0.000 0.904 73 D CB 1.502 42.458 40.800 0.260 0.000 1.102 73 D HN 0.516 nan 8.370 nan 0.000 0.534 74 K N 2.543 123.049 120.400 0.177 0.000 2.032 74 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 74 K C -0.837 175.793 176.600 0.051 0.000 1.048 74 K CA 1.379 57.770 56.287 0.175 0.000 0.927 74 K CB -0.684 31.896 32.500 0.134 0.000 0.712 74 K HN 0.387 nan 8.250 nan 0.000 0.441 75 P HA -0.177 nan 4.420 nan 0.000 0.216 75 P C 1.095 178.364 177.300 -0.052 0.000 1.150 75 P CA 1.653 64.750 63.100 -0.005 0.000 0.843 75 P CB 0.052 31.757 31.700 0.008 0.000 0.787 76 S N -2.862 112.792 115.700 -0.077 0.000 2.572 76 S HA 0.197 4.667 4.470 -0.000 0.000 0.228 76 S C 0.738 175.147 174.600 -0.319 0.000 0.963 76 S CA 0.236 58.354 58.200 -0.137 0.000 0.939 76 S CB -0.808 62.352 63.200 -0.067 0.000 0.804 76 S HN 0.073 nan 8.310 nan 0.000 0.480 77 S N 0.774 116.189 115.700 -0.476 0.000 3.559 77 S HA -0.153 4.317 4.470 -0.000 0.000 0.369 77 S C -0.149 173.613 174.600 -1.397 0.000 0.987 77 S CA 1.019 58.498 58.200 -1.201 0.000 1.187 77 S CB -1.978 60.751 63.200 -0.785 0.000 0.914 77 S HN 0.779 nan 8.310 nan 0.000 0.480 78 T N 2.134 116.150 114.554 -0.896 0.000 2.861 78 T HA 0.738 5.088 4.350 -0.000 0.000 0.287 78 T C -0.109 174.418 174.700 -0.288 0.000 1.003 78 T CA 0.099 61.853 62.100 -0.576 0.000 0.977 78 T CB 1.789 70.360 68.868 -0.495 0.000 0.996 78 T HN 0.790 nan 8.240 nan 0.000 0.448 79 A N 2.777 125.539 122.820 -0.097 0.000 2.312 79 A HA 0.843 5.163 4.320 -0.000 0.000 0.326 79 A C -1.537 176.064 177.584 0.029 0.000 1.172 79 A CA -0.565 51.598 52.037 0.209 0.000 0.821 79 A CB 0.564 19.845 19.000 0.468 0.000 1.166 79 A HN 0.792 nan 8.150 nan 0.000 0.493 80 Y N 0.096 120.580 120.300 0.306 0.000 2.499 80 Y HA 0.649 5.199 4.550 -0.000 0.000 0.347 80 Y C -0.039 175.698 175.900 -0.273 0.000 0.987 80 Y CA -0.657 57.486 58.100 0.072 0.000 1.044 80 Y CB 2.438 40.910 38.460 0.019 0.000 1.245 80 Y HN 0.702 nan 8.280 nan 0.000 0.461 81 M N 3.357 122.694 119.600 -0.438 0.000 2.151 81 M HA 0.381 4.861 4.480 -0.000 0.000 0.290 81 M C -1.651 174.409 176.300 -0.400 0.000 0.965 81 M CA -0.486 54.380 55.300 -0.723 0.000 0.930 81 M CB 1.480 33.151 32.600 -1.549 0.000 1.560 81 M HN 0.805 nan 8.290 nan 0.000 0.438 82 Q N 5.051 124.700 119.800 -0.252 0.000 2.290 82 Q HA 0.574 4.914 4.340 -0.000 0.000 0.259 82 Q C -1.916 173.979 176.000 -0.174 0.000 0.941 82 Q CA -0.567 55.129 55.803 -0.179 0.000 0.912 82 Q CB 1.293 29.960 28.738 -0.118 0.000 1.244 82 Q HN 0.813 nan 8.270 nan 0.000 0.441 83 L N 3.333 124.451 121.223 -0.174 0.000 2.287 83 L HA 0.464 4.804 4.340 -0.000 0.000 0.287 83 L C -0.014 176.811 176.870 -0.075 0.000 1.022 83 L CA -0.598 54.163 54.840 -0.132 0.000 0.814 83 L CB 1.663 43.609 42.059 -0.187 0.000 1.217 83 L HN 0.709 nan 8.230 nan 0.000 0.420 84 S N 0.447 116.118 115.700 -0.047 0.000 2.722 84 S HA 0.437 4.907 4.470 -0.000 0.000 0.292 84 S C 0.332 174.923 174.600 -0.015 0.000 1.135 84 S CA -0.671 57.508 58.200 -0.034 0.000 1.003 84 S CB 1.594 64.770 63.200 -0.039 0.000 1.067 84 S HN 0.576 nan 8.310 nan 0.000 0.546 85 S N 0.400 116.092 115.700 -0.013 0.000 3.280 85 S HA -0.131 4.339 4.470 -0.000 0.000 0.349 85 S C 0.250 174.854 174.600 0.007 0.000 0.936 85 S CA 0.214 58.411 58.200 -0.005 0.000 1.301 85 S CB -1.959 61.235 63.200 -0.009 0.000 0.907 85 S HN 0.596 nan 8.310 nan 0.000 0.516 86 L N 1.434 122.665 121.223 0.013 0.000 2.514 86 L HA 0.274 4.614 4.340 -0.000 0.000 0.280 86 L C 1.202 178.094 176.870 0.036 0.000 1.223 86 L CA 0.428 55.287 54.840 0.032 0.000 0.864 86 L CB 0.252 42.333 42.059 0.037 0.000 1.118 86 L HN 0.608 nan 8.230 nan 0.000 0.494 87 T N -2.715 111.869 114.554 0.051 0.000 2.838 87 T HA 0.248 4.598 4.350 -0.000 0.000 0.292 87 T C 0.889 175.627 174.700 0.064 0.000 1.113 87 T CA -0.167 61.960 62.100 0.045 0.000 1.008 87 T CB 1.513 70.401 68.868 0.033 0.000 1.259 87 T HN 0.569 nan 8.240 nan 0.000 0.520 88 S N 0.051 115.783 115.700 0.053 0.000 2.400 88 S HA -0.173 4.297 4.470 -0.000 0.000 0.232 88 S C 1.406 176.054 174.600 0.080 0.000 1.025 88 S CA 1.418 59.657 58.200 0.064 0.000 0.993 88 S CB -0.902 62.324 63.200 0.042 0.000 0.808 88 S HN 0.804 nan 8.310 nan 0.000 0.478 89 E N 1.074 121.318 120.200 0.073 0.000 2.338 89 E HA -0.080 4.270 4.350 -0.000 0.000 0.197 89 E C 0.888 177.566 176.600 0.131 0.000 1.007 89 E CA 0.895 57.345 56.400 0.084 0.000 0.849 89 E CB -0.149 29.587 29.700 0.060 0.000 0.774 89 E HN 0.620 nan 8.360 nan 0.000 0.506 90 D N 0.529 121.021 120.400 0.154 0.000 2.355 90 D HA 0.013 4.653 4.640 -0.000 0.000 0.218 90 D C 0.063 176.531 176.300 0.281 0.000 1.004 90 D CA 0.303 54.450 54.000 0.245 0.000 0.880 90 D CB 0.259 41.180 40.800 0.202 0.000 0.911 90 D HN -0.091 nan 8.370 nan 0.000 0.528 91 S N 0.657 116.470 115.700 0.187 0.000 2.498 91 S HA 0.480 4.950 4.470 -0.000 0.000 0.281 91 S C 0.331 174.996 174.600 0.109 0.000 1.265 91 S CA -0.298 58.005 58.200 0.171 0.000 1.071 91 S CB 1.219 64.504 63.200 0.141 0.000 0.894 91 S HN 0.357 nan 8.310 nan 0.000 0.491 92 A N 3.057 125.915 122.820 0.063 0.000 2.410 92 A HA 0.582 4.902 4.320 -0.000 0.000 0.300 92 A C -1.531 175.920 177.584 -0.221 0.000 1.077 92 A CA -0.722 51.230 52.037 -0.141 0.000 0.610 92 A CB 0.493 19.285 19.000 -0.346 0.000 1.371 92 A HN 0.525 nan 8.150 nan 0.000 0.510 93 V N 0.974 120.705 119.914 -0.305 0.000 2.394 93 V HA 0.524 4.644 4.120 -0.000 0.000 0.282 93 V C -1.191 174.607 176.094 -0.494 0.000 1.031 93 V CA -0.080 62.041 62.300 -0.299 0.000 0.881 93 V CB 0.675 32.338 31.823 -0.267 0.000 0.982 93 V HN 0.649 nan 8.190 nan 0.000 0.451 94 Y N 4.185 124.384 120.300 -0.169 0.000 2.377 94 Y HA 0.674 5.224 4.550 -0.000 0.000 0.339 94 Y C -0.435 175.418 175.900 -0.078 0.000 1.011 94 Y CA -0.576 57.516 58.100 -0.015 0.000 1.093 94 Y CB 1.627 40.163 38.460 0.127 0.000 1.201 94 Y HN 0.528 nan 8.280 nan 0.000 0.455 95 Y N 1.015 121.560 120.300 0.408 0.000 2.536 95 Y HA 0.588 5.138 4.550 -0.000 0.000 0.347 95 Y C -0.164 175.724 175.900 -0.020 0.000 1.000 95 Y CA -1.521 56.738 58.100 0.264 0.000 1.051 95 Y CB 1.505 40.216 38.460 0.418 0.000 1.259 95 Y HN 0.708 nan 8.280 nan 0.000 0.468 96 c N -0.112 118.367 118.600 -0.201 0.000 2.391 96 c HA 0.979 5.549 4.570 -0.000 0.000 0.339 96 c C 0.168 173.976 174.090 -0.471 0.000 1.205 96 c CA -0.377 55.456 56.329 -0.825 0.000 1.937 96 c CB 0.854 42.611 42.510 -1.256 0.000 2.341 96 c HN 1.004 nan 8.230 nan 0.000 0.516 97 T N 0.625 114.851 114.554 -0.547 0.000 2.663 97 T HA 0.508 4.858 4.350 -0.000 0.000 0.297 97 T C -1.014 173.435 174.700 -0.418 0.000 1.505 97 T CA -0.537 61.173 62.100 -0.650 0.000 1.024 97 T CB 0.992 68.945 68.868 -1.524 0.000 1.865 97 T HN 0.914 nan 8.240 nan 0.000 0.453 98 R N -0.276 119.926 120.500 -0.496 0.000 3.084 98 R HA 0.579 4.919 4.340 -0.000 0.000 0.234 98 R C 1.491 177.322 176.300 -0.781 0.000 1.433 98 R CA -0.923 54.936 56.100 -0.402 0.000 1.053 98 R CB 0.524 30.698 30.300 -0.211 0.000 1.449 98 R HN 0.578 nan 8.270 nan 0.000 0.505 99 R N 0.995 120.937 120.500 -0.930 0.000 2.097 99 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 99 R C -0.346 175.722 176.300 -0.387 0.000 1.135 99 R CA 2.409 58.043 56.100 -0.776 0.000 0.934 99 R CB -0.113 29.944 30.300 -0.405 0.000 0.846 99 R HN 0.706 nan 8.270 nan 0.000 0.431 100 D N -0.300 119.942 120.400 -0.263 0.000 2.328 100 D HA 0.140 4.780 4.640 -0.000 0.000 0.243 100 D C -1.457 174.760 176.300 -0.138 0.000 1.324 100 D CA -0.372 53.543 54.000 -0.142 0.000 0.966 100 D CB 1.185 41.923 40.800 -0.104 0.000 1.324 100 D HN 0.077 nan 8.370 nan 0.000 0.549 101 S N 0.792 116.414 115.700 -0.131 0.000 2.661 101 S HA 0.386 4.856 4.470 -0.000 0.000 0.285 101 S C -0.410 174.159 174.600 -0.052 0.000 1.138 101 S CA -0.492 57.591 58.200 -0.195 0.000 0.855 101 S CB 2.178 65.203 63.200 -0.291 0.000 1.136 101 S HN 0.234 nan 8.310 nan 0.000 0.484 102 D N -0.135 120.076 120.400 -0.314 0.000 2.349 102 D HA 0.205 4.845 4.640 -0.000 0.000 0.214 102 D C -0.851 175.449 176.300 0.001 0.000 1.063 102 D CA 0.320 54.226 54.000 -0.158 0.000 0.847 102 D CB 0.082 40.694 40.800 -0.313 0.000 0.933 102 D HN 0.425 nan 8.370 nan 0.000 0.513 103 Y N -0.012 120.342 120.300 0.091 0.000 2.404 103 Y HA 0.454 5.004 4.550 -0.000 0.000 0.344 103 Y C -0.542 175.336 175.900 -0.036 0.000 0.970 103 Y CA -1.065 57.045 58.100 0.017 0.000 1.180 103 Y CB -0.013 38.359 38.460 -0.146 0.000 1.138 103 Y HN -0.124 nan 8.280 nan 0.000 0.510 104 W N 0.617 121.950 121.300 0.055 0.000 3.033 104 W HA 0.676 5.336 4.660 -0.000 0.000 0.336 104 W C 0.318 176.868 176.519 0.052 0.000 1.173 104 W CA -1.475 55.870 57.345 -0.001 0.000 1.185 104 W CB 1.590 30.986 29.460 -0.107 0.000 1.425 104 W HN 0.674 nan 8.180 nan 0.000 0.536 105 G N 0.324 109.313 108.800 0.315 0.000 2.599 105 G HA2 0.433 4.393 3.960 -0.000 0.000 0.264 105 G HA3 0.433 4.393 3.960 -0.000 0.000 0.264 105 G C 0.665 175.795 174.900 0.383 0.000 1.200 105 G CA -0.017 45.237 45.100 0.255 0.000 0.896 105 G HN 0.757 nan 8.290 nan 0.000 0.536 106 A N -0.591 122.387 122.820 0.264 0.000 2.168 106 A HA 0.503 4.823 4.320 -0.000 0.000 0.215 106 A C 1.506 179.267 177.584 0.295 0.000 1.152 106 A CA 1.439 53.630 52.037 0.257 0.000 0.716 106 A CB -0.839 18.248 19.000 0.145 0.000 0.794 106 A HN 2.572 nan 8.150 nan 0.000 0.465 107 G N -2.009 106.916 108.800 0.208 0.000 2.907 107 G HA2 0.083 4.043 3.960 -0.000 0.000 0.686 107 G HA3 0.083 4.043 3.960 -0.000 0.000 0.686 107 G C -0.487 174.371 174.900 -0.070 0.000 1.115 107 G CA -0.348 44.639 45.100 -0.188 0.000 0.760 107 G HN 0.599 nan 8.290 nan 0.000 0.620 108 T N 2.276 116.807 114.554 -0.038 0.000 2.779 108 T HA 0.666 5.016 4.350 -0.000 0.000 0.280 108 T C 0.373 175.115 174.700 0.069 0.000 0.987 108 T CA -0.162 61.973 62.100 0.058 0.000 0.966 108 T CB 1.533 70.482 68.868 0.135 0.000 0.933 108 T HN 0.743 nan 8.240 nan 0.000 0.442 109 T N 3.276 117.862 114.554 0.054 0.000 2.733 109 T HA 0.423 4.773 4.350 -0.000 0.000 0.294 109 T C 0.098 174.866 174.700 0.113 0.000 0.956 109 T CA -0.473 61.666 62.100 0.064 0.000 0.987 109 T CB 0.507 69.391 68.868 0.028 0.000 0.920 109 T HN 0.309 nan 8.240 nan 0.000 0.470 110 V N 4.354 124.379 119.914 0.185 0.000 2.394 110 V HA 0.431 4.551 4.120 -0.000 0.000 0.282 110 V C 0.392 176.587 176.094 0.169 0.000 1.031 110 V CA -0.610 61.803 62.300 0.189 0.000 0.881 110 V CB 1.648 33.632 31.823 0.267 0.000 0.982 110 V HN 0.909 nan 8.190 nan 0.000 0.451 111 T N 4.573 119.215 114.554 0.146 0.000 2.791 111 T HA 0.455 4.805 4.350 -0.000 0.000 0.288 111 T C -0.343 174.467 174.700 0.183 0.000 0.999 111 T CA -0.321 61.881 62.100 0.170 0.000 0.952 111 T CB 1.371 70.343 68.868 0.173 0.000 0.938 111 T HN 0.331 nan 8.240 nan 0.000 0.444 112 V N 3.555 123.572 119.914 0.171 0.000 2.364 112 V HA 0.744 4.864 4.120 -0.000 0.000 0.272 112 V C 0.201 176.380 176.094 0.142 0.000 1.036 112 V CA -0.322 62.063 62.300 0.142 0.000 0.880 112 V CB 1.084 32.974 31.823 0.111 0.000 0.991 112 V HN 0.908 nan 8.190 nan 0.000 0.460 113 S N 2.802 118.587 115.700 0.143 0.000 2.547 113 S HA 0.396 4.866 4.470 -0.000 0.000 0.270 113 S C 0.584 175.182 174.600 -0.002 0.000 1.150 113 S CA 0.115 58.359 58.200 0.073 0.000 0.850 113 S CB 2.169 65.460 63.200 0.152 0.000 1.118 113 S HN 0.899 nan 8.310 nan 0.000 0.461 114 S N 2.031 117.672 115.700 -0.097 0.000 2.556 114 S HA 0.490 4.960 4.470 -0.000 0.000 0.216 114 S C 0.858 175.340 174.600 -0.196 0.000 0.970 114 S CA 0.213 58.354 58.200 -0.099 0.000 0.912 114 S CB -0.146 63.007 63.200 -0.079 0.000 0.790 114 S HN 1.151 nan 8.310 nan 0.000 0.504 115 A N 1.583 124.140 122.820 -0.439 0.000 2.425 115 A HA 0.611 4.931 4.320 -0.000 0.000 0.242 115 A C 0.422 177.746 177.584 -0.434 0.000 1.077 115 A CA -0.243 51.388 52.037 -0.676 0.000 0.781 115 A CB 0.211 18.337 19.000 -1.457 0.000 1.020 115 A HN 0.383 nan 8.150 nan 0.000 0.494 116 S N -0.291 115.297 115.700 -0.187 0.000 2.638 116 S HA 0.486 4.956 4.470 -0.000 0.000 0.298 116 S C 0.171 174.942 174.600 0.285 0.000 1.111 116 S CA -0.480 57.767 58.200 0.078 0.000 1.027 116 S CB 1.274 64.502 63.200 0.047 0.000 1.064 116 S HN 0.771 nan 8.310 nan 0.000 0.525 117 T N 3.210 117.964 114.554 0.332 0.000 2.866 117 T HA 0.130 4.480 4.350 -0.000 0.000 0.293 117 T C -0.016 174.854 174.700 0.282 0.000 1.005 117 T CA 0.608 62.920 62.100 0.353 0.000 1.162 117 T CB -0.210 68.789 68.868 0.218 0.000 0.968 117 T HN 0.443 nan 8.240 nan 0.000 0.530 118 K N 1.909 122.512 120.400 0.338 0.000 2.565 118 K HA 0.504 4.824 4.320 -0.000 0.000 0.251 118 K C 0.086 176.801 176.600 0.192 0.000 0.956 118 K CA -0.699 55.725 56.287 0.228 0.000 0.809 118 K CB 1.552 34.160 32.500 0.179 0.000 1.267 118 K HN 0.728 nan 8.250 nan 0.000 0.438 119 G N 3.639 112.525 108.800 0.143 0.000 2.569 119 G HA2 0.334 4.294 3.960 -0.000 0.000 0.249 119 G HA3 0.334 4.294 3.960 -0.000 0.000 0.249 119 G C -2.406 172.478 174.900 -0.027 0.000 1.216 119 G CA -0.916 44.221 45.100 0.062 0.000 0.845 119 G HN 0.433 nan 8.290 nan 0.000 0.568 120 P HA 0.275 nan 4.420 nan 0.000 0.278 120 P C -0.536 176.702 177.300 -0.102 0.000 1.258 120 P CA -0.434 62.640 63.100 -0.043 0.000 0.811 120 P CB 1.587 33.231 31.700 -0.093 0.000 1.063 121 S N 0.117 115.726 115.700 -0.152 0.000 2.462 121 S HA 0.386 4.856 4.470 -0.000 0.000 0.294 121 S C -0.154 174.097 174.600 -0.581 0.000 1.144 121 S CA -0.579 57.388 58.200 -0.388 0.000 1.088 121 S CB 0.722 63.666 63.200 -0.427 0.000 1.009 121 S HN 0.193 nan 8.310 nan 0.000 0.484 122 V N 4.771 124.322 119.914 -0.606 0.000 2.357 122 V HA 0.504 4.624 4.120 -0.000 0.000 0.284 122 V C -1.071 174.734 176.094 -0.482 0.000 1.018 122 V CA -0.546 61.493 62.300 -0.434 0.000 0.841 122 V CB 0.301 31.991 31.823 -0.221 0.000 0.991 122 V HN 0.709 nan 8.190 nan 0.000 0.437 123 F N 6.203 126.181 119.950 0.047 0.000 2.492 123 F HA 0.663 5.190 4.527 -0.000 0.000 0.327 123 F C -2.053 173.789 175.800 0.069 0.000 1.079 123 F CA -2.946 55.085 58.000 0.052 0.000 0.967 123 F CB 1.735 40.766 39.000 0.051 0.000 1.169 123 F HN 0.273 nan 8.300 nan 0.000 0.472 124 P HA 0.273 nan 4.420 nan 0.000 0.284 124 P C -0.964 176.447 177.300 0.186 0.000 1.253 124 P CA -0.204 63.018 63.100 0.202 0.000 0.800 124 P CB 1.491 33.292 31.700 0.167 0.000 0.961 125 L N 2.356 123.688 121.223 0.183 0.000 2.371 125 L HA 0.415 4.755 4.340 -0.000 0.000 0.262 125 L C 0.822 177.763 176.870 0.118 0.000 1.054 125 L CA -0.836 54.089 54.840 0.141 0.000 0.924 125 L CB 0.693 42.844 42.059 0.153 0.000 1.295 125 L HN 0.386 nan 8.230 nan 0.000 0.441 126 A N 4.874 127.752 122.820 0.097 0.000 2.477 126 A HA 0.389 4.709 4.320 -0.000 0.000 0.246 126 A C -2.030 175.583 177.584 0.050 0.000 1.078 126 A CA -0.888 51.197 52.037 0.080 0.000 0.770 126 A CB -0.410 18.633 19.000 0.072 0.000 1.011 126 A HN 0.407 nan 8.150 nan 0.000 0.494 127 P HA 0.000 nan 4.420 nan 0.000 0.262 127 P C 0.938 178.247 177.300 0.015 0.000 1.199 127 P CA 0.600 63.705 63.100 0.007 0.000 0.763 127 P CB 0.960 32.657 31.700 -0.005 0.000 0.790 128 S N 3.528 119.232 115.700 0.008 0.000 2.174 128 S HA -0.262 4.208 4.470 -0.000 0.000 0.538 128 S C 0.742 175.351 174.600 0.014 0.000 0.914 128 S CA 2.020 60.226 58.200 0.009 0.000 3.388 128 S CB -0.997 62.205 63.200 0.003 0.000 2.356 128 S HN 0.946 nan 8.310 nan 0.000 0.577 129 S N -1.679 114.029 115.700 0.013 0.000 2.631 129 S HA 0.402 4.872 4.470 -0.000 0.000 0.267 129 S C -0.480 174.127 174.600 0.012 0.000 1.096 129 S CA 0.643 58.852 58.200 0.015 0.000 0.911 129 S CB -0.399 62.810 63.200 0.015 0.000 1.175 129 S HN 1.409 nan 8.310 nan 0.000 0.478 130 K N 0.003 120.411 120.400 0.013 0.000 2.076 130 K HA -0.232 4.088 4.320 -0.000 0.000 0.110 130 K C 0.344 176.950 176.600 0.011 0.000 1.313 130 K CA 1.417 57.711 56.287 0.011 0.000 0.536 130 K CB -1.936 30.569 32.500 0.008 0.000 0.519 130 K HN 0.775 nan 8.250 nan 0.000 0.982 131 S N -0.253 115.452 115.700 0.008 0.000 2.722 131 S HA 0.325 4.795 4.470 -0.000 0.000 0.292 131 S C -0.373 174.230 174.600 0.005 0.000 1.135 131 S CA -0.019 58.186 58.200 0.007 0.000 1.003 131 S CB 1.729 64.933 63.200 0.006 0.000 1.067 131 S HN 0.591 nan 8.310 nan 0.000 0.546 132 T N 1.001 115.557 114.554 0.004 0.000 2.882 132 T HA 0.336 4.686 4.350 -0.000 0.000 0.287 132 T C 0.820 175.520 174.700 -0.000 0.000 1.014 132 T CA -0.392 61.708 62.100 0.000 0.000 1.049 132 T CB 0.674 69.542 68.868 -0.001 0.000 1.001 132 T HN 0.547 nan 8.240 nan 0.000 0.525 133 S N 1.613 117.312 115.700 -0.002 0.000 2.511 133 S HA 0.303 4.773 4.470 -0.000 0.000 0.214 133 S C 1.257 175.856 174.600 -0.002 0.000 0.997 133 S CA 0.103 58.302 58.200 -0.001 0.000 0.908 133 S CB 0.806 64.005 63.200 -0.002 0.000 0.803 133 S HN 0.920 nan 8.310 nan 0.000 0.504 134 G N -0.222 108.576 108.800 -0.004 0.000 4.956 134 G HA2 0.457 4.417 3.960 -0.000 0.000 0.263 134 G HA3 0.457 4.417 3.960 -0.000 0.000 0.263 134 G C 0.760 175.657 174.900 -0.006 0.000 0.958 134 G CA 0.192 45.289 45.100 -0.004 0.000 0.749 134 G HN 0.541 nan 8.290 nan 0.000 0.356 135 G N 0.106 108.903 108.800 -0.005 0.000 2.228 135 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.270 135 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.270 135 G C 0.400 175.293 174.900 -0.011 0.000 0.976 135 G CA 0.995 46.092 45.100 -0.005 0.000 0.636 135 G HN 0.927 nan 8.290 nan 0.000 0.542 136 T N 0.870 115.415 114.554 -0.016 0.000 2.797 136 T HA 0.741 5.091 4.350 -0.000 0.000 0.279 136 T C 0.229 174.907 174.700 -0.036 0.000 0.991 136 T CA 0.417 62.499 62.100 -0.029 0.000 0.979 136 T CB 1.813 70.665 68.868 -0.027 0.000 0.943 136 T HN 1.243 nan 8.240 nan 0.000 0.444 137 A N 2.224 125.009 122.820 -0.058 0.000 2.330 137 A HA 0.959 5.279 4.320 -0.000 0.000 0.329 137 A C -0.492 177.028 177.584 -0.106 0.000 1.135 137 A CA -0.890 51.106 52.037 -0.068 0.000 0.817 137 A CB 1.147 20.107 19.000 -0.067 0.000 1.269 137 A HN 1.029 nan 8.150 nan 0.000 0.469 138 A N 0.570 123.336 122.820 -0.090 0.000 2.371 138 A HA 0.783 5.103 4.320 -0.000 0.000 0.311 138 A C -0.804 176.717 177.584 -0.104 0.000 1.068 138 A CA -0.426 51.548 52.037 -0.105 0.000 0.744 138 A CB 0.738 19.713 19.000 -0.042 0.000 1.239 138 A HN 1.985 nan 8.150 nan 0.000 0.435 139 L N -0.489 120.637 121.223 -0.162 0.000 2.491 139 L HA 1.098 5.438 4.340 -0.000 0.000 0.254 139 L C 0.043 176.873 176.870 -0.067 0.000 1.048 139 L CA -0.003 54.781 54.840 -0.094 0.000 0.855 139 L CB 1.340 43.323 42.059 -0.126 0.000 1.466 139 L HN 1.465 nan 8.230 nan 0.000 0.409 140 G N -1.485 107.406 108.800 0.152 0.000 2.427 140 G HA2 0.543 4.503 3.960 -0.000 0.000 0.306 140 G HA3 0.543 4.503 3.960 -0.000 0.000 0.306 140 G C -2.047 173.140 174.900 0.479 0.000 1.280 140 G CA -0.232 45.104 45.100 0.393 0.000 0.837 140 G HN 0.819 nan 8.290 nan 0.000 0.482 141 c N -0.342 118.519 118.600 0.436 0.000 2.535 141 c HA 0.659 5.229 4.570 -0.000 0.000 0.319 141 c C -0.496 173.721 174.090 0.213 0.000 1.171 141 c CA -0.551 55.924 56.329 0.244 0.000 1.394 141 c CB 0.625 43.180 42.510 0.075 0.000 1.990 141 c HN 0.783 nan 8.230 nan 0.000 0.466 142 L N 4.968 126.313 121.223 0.202 0.000 2.255 142 L HA 0.591 4.931 4.340 -0.000 0.000 0.289 142 L C -0.451 176.512 176.870 0.154 0.000 1.046 142 L CA 0.293 55.261 54.840 0.215 0.000 0.816 142 L CB 0.807 43.032 42.059 0.277 0.000 1.197 142 L HN 0.526 nan 8.230 nan 0.000 0.427 143 V N 6.512 126.511 119.914 0.142 0.000 2.304 143 V HA 0.373 4.493 4.120 -0.000 0.000 0.262 143 V C 0.157 176.390 176.094 0.232 0.000 1.061 143 V CA -0.534 61.823 62.300 0.095 0.000 0.872 143 V CB 0.064 31.912 31.823 0.043 0.000 1.077 143 V HN 0.838 nan 8.190 nan 0.000 0.480 144 K N 1.796 122.302 120.400 0.175 0.000 2.350 144 K HA 0.706 5.026 4.320 -0.000 0.000 0.241 144 K C -0.840 175.863 176.600 0.171 0.000 0.994 144 K CA -0.854 55.562 56.287 0.214 0.000 0.839 144 K CB 1.759 34.390 32.500 0.218 0.000 1.244 144 K HN 0.220 nan 8.250 nan 0.000 0.443 145 D N 0.455 120.910 120.400 0.092 0.000 2.760 145 D HA -0.171 4.469 4.640 -0.000 0.000 0.244 145 D C -1.311 175.045 176.300 0.093 0.000 1.123 145 D CA 1.366 55.395 54.000 0.050 0.000 0.719 145 D CB -1.572 39.275 40.800 0.078 0.000 1.045 145 D HN 0.607 nan 8.370 nan 0.000 0.426 146 Y N -1.527 118.807 120.300 0.056 0.000 2.602 146 Y HA 0.823 5.373 4.550 -0.000 0.000 0.342 146 Y C -1.022 175.021 175.900 0.239 0.000 1.029 146 Y CA -1.833 56.252 58.100 -0.025 0.000 1.080 146 Y CB 1.624 39.878 38.460 -0.344 0.000 1.284 146 Y HN -0.040 nan 8.280 nan 0.000 0.485 147 F N 3.240 123.342 119.950 0.254 0.000 2.669 147 F HA 0.620 5.147 4.527 -0.000 0.000 0.315 147 F C -3.104 172.948 175.800 0.419 0.000 1.109 147 F CA -1.888 56.317 58.000 0.340 0.000 1.028 147 F CB 2.247 41.368 39.000 0.202 0.000 1.287 147 F HN 0.473 nan 8.300 nan 0.000 0.452 148 P HA 0.291 nan 4.420 nan 0.000 0.310 148 P C -1.069 176.160 177.300 -0.119 0.000 1.309 148 P CA -0.282 62.288 63.100 -0.884 0.000 0.769 148 P CB 1.339 32.459 31.700 -0.968 0.000 1.327 149 E N 0.169 120.180 120.200 -0.316 0.000 2.392 149 E HA 0.252 4.602 4.350 -0.000 0.000 0.256 149 E C -1.771 174.770 176.600 -0.097 0.000 1.145 149 E CA -1.211 55.093 56.400 -0.161 0.000 0.929 149 E CB -0.170 29.294 29.700 -0.393 0.000 0.998 149 E HN 0.463 nan 8.360 nan 0.000 0.442 150 P HA 0.392 nan 4.420 nan 0.000 0.295 150 P C -1.143 176.136 177.300 -0.035 0.000 1.303 150 P CA -0.575 62.509 63.100 -0.027 0.000 0.907 150 P CB 1.480 33.148 31.700 -0.053 0.000 1.322 151 V N -0.335 119.504 119.914 -0.126 0.000 2.876 151 V HA 0.582 4.702 4.120 -0.000 0.000 0.312 151 V C 0.121 176.139 176.094 -0.127 0.000 1.085 151 V CA -0.406 61.766 62.300 -0.214 0.000 0.945 151 V CB 2.079 33.561 31.823 -0.568 0.000 1.017 151 V HN 0.888 nan 8.190 nan 0.000 0.428 152 T N 0.505 114.992 114.554 -0.112 0.000 2.908 152 T HA 0.873 5.223 4.350 -0.000 0.000 0.290 152 T C -1.032 173.611 174.700 -0.095 0.000 1.034 152 T CA -0.753 61.300 62.100 -0.078 0.000 1.010 152 T CB 1.857 70.686 68.868 -0.065 0.000 1.068 152 T HN 0.425 nan 8.240 nan 0.000 0.481 153 V N 2.259 122.129 119.914 -0.073 0.000 2.686 153 V HA 0.774 4.894 4.120 -0.000 0.000 0.306 153 V C -0.081 175.954 176.094 -0.097 0.000 1.065 153 V CA -0.777 61.450 62.300 -0.121 0.000 0.894 153 V CB 1.770 33.536 31.823 -0.095 0.000 1.004 153 V HN 1.325 nan 8.190 nan 0.000 0.424 154 S N 2.465 118.055 115.700 -0.184 0.000 2.671 154 S HA 0.858 5.328 4.470 -0.000 0.000 0.299 154 S C -1.754 172.693 174.600 -0.255 0.000 1.116 154 S CA -0.775 57.375 58.200 -0.084 0.000 0.912 154 S CB 2.072 65.247 63.200 -0.042 0.000 1.130 154 S HN 0.539 nan 8.310 nan 0.000 0.501 155 W N 0.627 121.932 121.300 0.009 0.000 2.785 155 W HA 0.544 5.204 4.660 -0.000 0.000 0.333 155 W C -0.287 176.253 176.519 0.035 0.000 1.062 155 W CA -0.239 57.127 57.345 0.035 0.000 1.233 155 W CB 0.974 30.465 29.460 0.051 0.000 1.413 155 W HN 0.839 nan 8.180 nan 0.000 0.489 156 N N 1.831 120.667 118.700 0.227 0.000 2.725 156 N HA -0.235 4.505 4.740 -0.000 0.000 0.251 156 N C 0.180 175.730 175.510 0.068 0.000 1.031 156 N CA 1.616 54.746 53.050 0.134 0.000 0.720 156 N CB -1.664 36.916 38.487 0.156 0.000 0.930 156 N HN 0.527 nan 8.380 nan 0.000 0.543 157 S N -2.670 113.046 115.700 0.027 0.000 3.533 157 S HA -0.155 4.315 4.470 -0.000 0.000 0.347 157 S C 1.386 175.998 174.600 0.021 0.000 1.101 157 S CA 1.856 60.059 58.200 0.005 0.000 1.009 157 S CB -1.530 61.669 63.200 -0.001 0.000 0.916 157 S HN 1.652 nan 8.310 nan 0.000 0.496 158 G N -0.571 108.258 108.800 0.048 0.000 2.195 158 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.246 158 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.246 158 G C 0.811 175.746 174.900 0.058 0.000 0.984 158 G CA 0.823 45.953 45.100 0.051 0.000 0.633 158 G HN 1.676 nan 8.290 nan 0.000 0.525 159 A N -0.962 121.897 122.820 0.065 0.000 2.119 159 A HA 0.573 4.893 4.320 -0.000 0.000 0.217 159 A C 1.078 178.707 177.584 0.075 0.000 1.153 159 A CA 1.676 53.746 52.037 0.056 0.000 0.692 159 A CB 0.083 19.109 19.000 0.044 0.000 0.799 159 A HN 1.323 nan 8.150 nan 0.000 0.458 160 L N 0.401 121.697 121.223 0.123 0.000 2.319 160 L HA 0.526 4.866 4.340 -0.000 0.000 0.281 160 L C 0.728 177.660 176.870 0.104 0.000 1.005 160 L CA 0.807 55.722 54.840 0.125 0.000 0.828 160 L CB 1.631 43.814 42.059 0.206 0.000 1.227 160 L HN 0.252 nan 8.230 nan 0.000 0.415 161 T N -0.927 113.646 114.554 0.032 0.000 3.048 161 T HA 0.172 4.522 4.350 -0.000 0.000 0.254 161 T C 0.758 175.418 174.700 -0.068 0.000 0.942 161 T CA 0.437 62.538 62.100 0.001 0.000 0.931 161 T CB -0.156 68.716 68.868 0.007 0.000 1.220 161 T HN 0.467 nan 8.240 nan 0.000 0.503 162 S N 0.921 116.581 115.700 -0.067 0.000 2.533 162 S HA 0.447 4.917 4.470 -0.000 0.000 0.282 162 S C 1.599 176.101 174.600 -0.162 0.000 1.304 162 S CA 0.816 58.957 58.200 -0.098 0.000 1.063 162 S CB -0.423 62.740 63.200 -0.062 0.000 0.881 162 S HN 1.490 nan 8.310 nan 0.000 0.493 163 G N 2.975 111.641 108.800 -0.224 0.000 2.179 163 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 163 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 163 G C 0.084 174.708 174.900 -0.460 0.000 0.977 163 G CA 0.129 45.049 45.100 -0.301 0.000 0.641 163 G HN 0.958 nan 8.290 nan 0.000 0.533 164 V N 2.247 121.895 119.914 -0.443 0.000 2.583 164 V HA 0.533 4.653 4.120 -0.000 0.000 0.287 164 V C 0.161 175.936 176.094 -0.533 0.000 1.051 164 V CA -0.448 61.607 62.300 -0.407 0.000 1.010 164 V CB 1.379 33.090 31.823 -0.188 0.000 0.988 164 V HN 0.352 nan 8.190 nan 0.000 0.478 165 H N 2.195 121.154 119.070 -0.186 0.000 2.970 165 H HA 0.353 4.909 4.556 -0.000 0.000 0.315 165 H C -0.491 174.583 175.328 -0.424 0.000 0.992 165 H CA -0.428 55.410 56.048 -0.352 0.000 1.363 165 H CB 1.834 31.304 29.762 -0.487 0.000 1.532 165 H HN 0.541 nan 8.280 nan 0.000 0.514 166 T N 5.164 119.604 114.554 -0.189 0.000 2.770 166 T HA 0.275 4.625 4.350 -0.000 0.000 0.297 166 T C 0.400 175.001 174.700 -0.165 0.000 0.997 166 T CA -0.476 61.577 62.100 -0.078 0.000 0.949 166 T CB -0.092 68.802 68.868 0.044 0.000 0.941 166 T HN 0.152 nan 8.240 nan 0.000 0.457 167 F N 3.653 123.682 119.950 0.131 0.000 2.450 167 F HA 0.358 4.885 4.527 -0.000 0.000 0.339 167 F C -1.576 174.283 175.800 0.100 0.000 1.146 167 F CA -2.227 55.834 58.000 0.102 0.000 1.267 167 F CB -0.207 38.849 39.000 0.093 0.000 1.178 167 F HN 0.332 nan 8.300 nan 0.000 0.585 168 P HA 0.170 nan 4.420 nan 0.000 0.268 168 P C -0.892 176.540 177.300 0.220 0.000 1.205 168 P CA -0.207 63.011 63.100 0.196 0.000 0.771 168 P CB 0.496 32.294 31.700 0.163 0.000 0.858 169 A N 2.652 125.594 122.820 0.203 0.000 2.366 169 A HA 0.418 4.738 4.320 -0.000 0.000 0.249 169 A C -0.226 177.499 177.584 0.235 0.000 1.084 169 A CA -0.065 52.120 52.037 0.247 0.000 0.794 169 A CB 0.176 19.339 19.000 0.272 0.000 1.034 169 A HN 0.380 nan 8.150 nan 0.000 0.491 170 V N 1.563 121.615 119.914 0.229 0.000 2.680 170 V HA 0.377 4.497 4.120 -0.000 0.000 0.309 170 V C -0.576 175.592 176.094 0.123 0.000 1.052 170 V CA -0.642 61.755 62.300 0.163 0.000 0.908 170 V CB 1.638 33.512 31.823 0.085 0.000 1.001 170 V HN 0.830 nan 8.190 nan 0.000 0.431 171 L N 4.356 125.593 121.223 0.024 0.000 2.260 171 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 171 L C 0.213 176.978 176.870 -0.176 0.000 1.057 171 L CA 0.549 55.232 54.840 -0.262 0.000 0.811 171 L CB 0.834 42.739 42.059 -0.256 0.000 1.184 171 L HN 0.727 nan 8.230 nan 0.000 0.429 172 Q N 1.970 121.646 119.800 -0.207 0.000 2.317 172 Q HA 0.200 4.540 4.340 -0.000 0.000 0.229 172 Q C 1.310 177.234 176.000 -0.127 0.000 0.984 172 Q CA 0.333 56.061 55.803 -0.126 0.000 0.911 172 Q CB 0.959 29.635 28.738 -0.103 0.000 1.217 172 Q HN 0.847 nan 8.270 nan 0.000 0.501 173 S N -0.540 115.109 115.700 -0.084 0.000 2.440 173 S HA -0.191 4.279 4.470 -0.000 0.000 0.238 173 S C 1.755 176.302 174.600 -0.088 0.000 1.010 173 S CA 1.334 59.489 58.200 -0.075 0.000 0.972 173 S CB -0.359 62.810 63.200 -0.051 0.000 0.774 173 S HN 0.675 nan 8.310 nan 0.000 0.501 174 S N 0.699 116.342 115.700 -0.096 0.000 2.515 174 S HA 0.361 4.831 4.470 -0.000 0.000 0.231 174 S C 1.722 176.236 174.600 -0.143 0.000 0.987 174 S CA 0.626 58.766 58.200 -0.100 0.000 0.936 174 S CB -0.740 62.412 63.200 -0.081 0.000 0.766 174 S HN 1.475 nan 8.310 nan 0.000 0.528 175 G N 0.374 109.062 108.800 -0.187 0.000 2.176 175 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.232 175 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.232 175 G C -0.132 174.576 174.900 -0.320 0.000 0.986 175 G CA 0.158 45.106 45.100 -0.253 0.000 0.643 175 G HN 0.522 nan 8.290 nan 0.000 0.522 176 L N -0.170 120.893 121.223 -0.267 0.000 2.334 176 L HA 0.720 5.060 4.340 -0.000 0.000 0.272 176 L C 0.483 177.128 176.870 -0.373 0.000 1.020 176 L CA -1.537 53.173 54.840 -0.217 0.000 0.812 176 L CB 1.022 43.019 42.059 -0.103 0.000 1.264 176 L HN 0.070 nan 8.230 nan 0.000 0.439 177 Y N 0.129 120.225 120.300 -0.340 0.000 2.374 177 Y HA 0.503 5.053 4.550 -0.000 0.000 0.322 177 Y C 0.525 176.077 175.900 -0.581 0.000 1.275 177 Y CA -0.276 57.503 58.100 -0.535 0.000 1.307 177 Y CB 1.833 39.782 38.460 -0.851 0.000 1.282 177 Y HN 0.575 nan 8.280 nan 0.000 0.509 178 S N 1.908 117.567 115.700 -0.068 0.000 2.535 178 S HA 0.798 5.268 4.470 -0.000 0.000 0.272 178 S C -1.745 173.002 174.600 0.245 0.000 1.149 178 S CA -0.855 57.422 58.200 0.127 0.000 0.888 178 S CB 1.530 64.786 63.200 0.093 0.000 1.110 178 S HN 0.774 nan 8.310 nan 0.000 0.463 179 L N -1.220 120.195 121.223 0.318 0.000 2.540 179 L HA 0.981 5.321 4.340 -0.000 0.000 0.256 179 L C -0.954 176.074 176.870 0.264 0.000 1.001 179 L CA -0.592 54.419 54.840 0.287 0.000 0.843 179 L CB 1.427 43.675 42.059 0.315 0.000 1.436 179 L HN 0.641 nan 8.230 nan 0.000 0.410 180 S N 0.368 116.250 115.700 0.304 0.000 2.536 180 S HA 0.834 5.304 4.470 -0.000 0.000 0.298 180 S C -0.853 174.013 174.600 0.443 0.000 1.083 180 S CA -0.628 57.770 58.200 0.330 0.000 0.995 180 S CB 1.680 65.045 63.200 0.274 0.000 1.058 180 S HN 0.861 nan 8.310 nan 0.000 0.488 181 S N 1.765 117.698 115.700 0.388 0.000 2.561 181 S HA 0.757 5.227 4.470 -0.000 0.000 0.303 181 S C -0.621 174.260 174.600 0.468 0.000 1.110 181 S CA -0.595 57.848 58.200 0.406 0.000 1.034 181 S CB 0.400 63.844 63.200 0.407 0.000 1.010 181 S HN 0.749 nan 8.310 nan 0.000 0.482 182 V N 2.331 122.423 119.914 0.297 0.000 3.126 182 V HA 1.024 5.144 4.120 -0.000 0.000 0.314 182 V C -0.684 175.283 176.094 -0.212 0.000 1.138 182 V CA -0.722 61.641 62.300 0.105 0.000 1.034 182 V CB 1.510 33.458 31.823 0.208 0.000 1.075 182 V HN 0.817 nan 8.190 nan 0.000 0.442 183 V N 1.319 120.992 119.914 -0.402 0.000 3.000 183 V HA 0.769 4.889 4.120 -0.000 0.000 0.300 183 V C -0.306 175.560 176.094 -0.379 0.000 1.251 183 V CA 0.541 62.535 62.300 -0.510 0.000 0.972 183 V CB 2.570 33.846 31.823 -0.912 0.000 1.065 183 V HN 1.554 nan 8.190 nan 0.000 0.431 184 T N 3.489 117.880 114.554 -0.273 0.000 2.829 184 T HA 0.850 5.200 4.350 -0.000 0.000 0.282 184 T C -0.373 174.185 174.700 -0.236 0.000 0.990 184 T CA -0.134 61.843 62.100 -0.205 0.000 1.028 184 T CB 1.377 70.185 68.868 -0.101 0.000 0.951 184 T HN 1.744 nan 8.240 nan 0.000 0.460 185 V N -1.080 118.694 119.914 -0.232 0.000 3.159 185 V HA 0.803 4.923 4.120 -0.000 0.000 0.308 185 V C -3.296 172.737 176.094 -0.101 0.000 1.190 185 V CA -3.259 58.927 62.300 -0.190 0.000 1.037 185 V CB 1.498 33.113 31.823 -0.347 0.000 1.060 185 V HN 0.645 nan 8.190 nan 0.000 0.437 186 P HA 0.314 nan 4.420 nan 0.000 0.271 186 P C 0.720 178.020 177.300 -0.000 0.000 1.216 186 P CA 0.261 63.355 63.100 -0.010 0.000 0.771 186 P CB 1.078 32.786 31.700 0.013 0.000 0.864 187 S N 1.606 117.303 115.700 -0.005 0.000 2.400 187 S HA -0.155 4.315 4.470 -0.000 0.000 0.232 187 S C 1.771 176.387 174.600 0.026 0.000 1.025 187 S CA 1.818 60.021 58.200 0.005 0.000 0.993 187 S CB -0.769 62.432 63.200 0.001 0.000 0.808 187 S HN 0.674 nan 8.310 nan 0.000 0.478 188 S N 1.558 117.273 115.700 0.025 0.000 2.547 188 S HA -0.030 4.440 4.470 -0.000 0.000 0.235 188 S C 1.645 176.273 174.600 0.047 0.000 0.980 188 S CA 0.929 59.147 58.200 0.031 0.000 0.941 188 S CB -0.400 62.813 63.200 0.022 0.000 0.763 188 S HN 0.581 nan 8.310 nan 0.000 0.532 189 S N 1.044 116.788 115.700 0.073 0.000 2.517 189 S HA 0.274 4.744 4.470 -0.000 0.000 0.214 189 S C 1.620 176.314 174.600 0.157 0.000 0.991 189 S CA -0.239 58.028 58.200 0.112 0.000 0.906 189 S CB -0.698 62.602 63.200 0.167 0.000 0.789 189 S HN 0.493 nan 8.310 nan 0.000 0.513 190 L N 1.165 122.478 121.223 0.151 0.000 2.187 190 L HA -0.009 4.331 4.340 -0.000 0.000 0.213 190 L C 2.490 179.426 176.870 0.110 0.000 1.100 190 L CA 1.389 56.331 54.840 0.170 0.000 0.765 190 L CB -0.781 41.343 42.059 0.108 0.000 0.904 190 L HN 0.596 nan 8.230 nan 0.000 0.437 191 G N -1.749 107.093 108.800 0.069 0.000 3.088 191 G HA2 0.001 3.961 3.960 -0.000 0.000 0.217 191 G HA3 0.001 3.961 3.960 -0.000 0.000 0.217 191 G C 1.260 176.174 174.900 0.022 0.000 1.159 191 G CA 0.765 45.890 45.100 0.042 0.000 0.760 191 G HN 0.423 nan 8.290 nan 0.000 0.550 192 T N -3.980 110.585 114.554 0.017 0.000 2.986 192 T HA 0.313 4.663 4.350 -0.000 0.000 0.264 192 T C 0.392 175.064 174.700 -0.048 0.000 0.964 192 T CA -0.107 61.988 62.100 -0.007 0.000 0.895 192 T CB 0.608 69.478 68.868 0.002 0.000 1.163 192 T HN 0.121 nan 8.240 nan 0.000 0.517 193 Q N 1.787 121.535 119.800 -0.087 0.000 2.347 193 Q HA 0.579 4.919 4.340 -0.000 0.000 0.271 193 Q C -0.864 174.875 176.000 -0.435 0.000 1.064 193 Q CA -0.340 55.309 55.803 -0.256 0.000 0.800 193 Q CB 2.252 30.800 28.738 -0.316 0.000 1.304 193 Q HN 0.184 nan 8.270 nan 0.000 0.438 194 T N 3.229 117.549 114.554 -0.391 0.000 2.889 194 T HA 0.540 4.890 4.350 -0.000 0.000 0.291 194 T C -1.253 173.160 174.700 -0.478 0.000 0.995 194 T CA 0.049 61.973 62.100 -0.294 0.000 1.092 194 T CB 0.176 68.975 68.868 -0.116 0.000 0.954 194 T HN 0.447 nan 8.240 nan 0.000 0.506 195 Y N 4.453 124.831 120.300 0.130 0.000 2.326 195 Y HA 0.598 5.148 4.550 -0.000 0.000 0.331 195 Y C 0.141 176.214 175.900 0.289 0.000 0.962 195 Y CA -1.068 57.175 58.100 0.239 0.000 1.167 195 Y CB 1.176 39.767 38.460 0.219 0.000 1.148 195 Y HN 0.496 nan 8.280 nan 0.000 0.463 196 I N 3.884 124.681 120.570 0.378 0.000 2.466 196 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 196 I C -0.608 175.404 176.117 -0.175 0.000 1.026 196 I CA -0.952 60.416 61.300 0.114 0.000 1.078 196 I CB 1.413 39.431 38.000 0.029 0.000 1.249 196 I HN 0.634 nan 8.210 nan 0.000 0.429 197 c N 2.712 120.962 118.600 -0.582 0.000 2.369 197 c HA 0.561 5.131 4.570 -0.000 0.000 0.358 197 c C -0.071 173.697 174.090 -0.537 0.000 1.274 197 c CA -0.833 54.827 56.329 -1.115 0.000 1.935 197 c CB -0.532 41.142 42.510 -1.395 0.000 2.431 197 c HN 0.790 nan 8.230 nan 0.000 0.545 198 N N 2.008 120.430 118.700 -0.463 0.000 2.485 198 N HA 0.525 5.265 4.740 -0.000 0.000 0.243 198 N C -0.876 174.488 175.510 -0.243 0.000 0.987 198 N CA -0.399 52.494 53.050 -0.261 0.000 0.940 198 N CB 1.511 39.892 38.487 -0.176 0.000 1.122 198 N HN 0.648 nan 8.380 nan 0.000 0.509 199 V N 2.070 121.862 119.914 -0.203 0.000 2.435 199 V HA 0.404 4.524 4.120 -0.000 0.000 0.290 199 V C -0.193 175.825 176.094 -0.128 0.000 1.030 199 V CA -0.750 61.446 62.300 -0.174 0.000 0.881 199 V CB 1.262 32.978 31.823 -0.178 0.000 0.983 199 V HN 0.664 nan 8.190 nan 0.000 0.445 200 N N 1.958 120.589 118.700 -0.115 0.000 2.346 200 N HA 0.384 5.124 4.740 -0.000 0.000 0.289 200 N C -1.084 174.390 175.510 -0.060 0.000 1.027 200 N CA -0.543 52.459 53.050 -0.081 0.000 0.864 200 N CB 1.308 39.748 38.487 -0.079 0.000 1.370 200 N HN 0.761 nan 8.380 nan 0.000 0.481 201 H N 2.577 121.554 119.070 -0.156 0.000 2.530 201 H HA 0.381 4.937 4.556 -0.000 0.000 0.246 201 H C 0.457 175.722 175.328 -0.104 0.000 1.346 201 H CA -0.353 55.592 56.048 -0.171 0.000 1.424 201 H CB 0.477 30.133 29.762 -0.177 0.000 1.445 201 H HN 0.567 nan 8.280 nan 0.000 0.511 202 K N 2.877 123.115 120.400 -0.271 0.000 2.113 202 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 202 K C -0.911 175.490 176.600 -0.331 0.000 1.047 202 K CA 1.528 57.669 56.287 -0.243 0.000 0.928 202 K CB -0.588 31.813 32.500 -0.164 0.000 0.716 202 K HN 0.479 nan 8.250 nan 0.000 0.446 203 P HA -0.148 nan 4.420 nan 0.000 0.219 203 P C 0.928 178.049 177.300 -0.298 0.000 1.146 203 P CA 1.445 64.296 63.100 -0.415 0.000 0.808 203 P CB 0.116 31.537 31.700 -0.466 0.000 0.779 204 S N -2.909 112.573 115.700 -0.362 0.000 2.578 204 S HA 0.118 4.588 4.470 -0.000 0.000 0.231 204 S C 0.730 175.305 174.600 -0.042 0.000 0.994 204 S CA -0.246 57.919 58.200 -0.057 0.000 0.956 204 S CB -1.255 62.056 63.200 0.186 0.000 0.870 204 S HN 0.158 nan 8.310 nan 0.000 0.494 205 N N 0.647 119.285 118.700 -0.104 0.000 2.721 205 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 205 N C -1.155 174.338 175.510 -0.029 0.000 1.072 205 N CA 0.838 53.849 53.050 -0.065 0.000 0.710 205 N CB -1.126 37.335 38.487 -0.044 0.000 0.993 205 N HN 0.491 nan 8.380 nan 0.000 0.547 206 T N 1.054 115.605 114.554 -0.005 0.000 2.795 206 T HA 0.419 4.769 4.350 -0.000 0.000 0.282 206 T C -0.186 174.512 174.700 -0.003 0.000 0.980 206 T CA -0.334 61.778 62.100 0.019 0.000 1.012 206 T CB 2.178 71.090 68.868 0.074 0.000 0.936 206 T HN 0.215 nan 8.240 nan 0.000 0.457 207 K N 1.821 122.206 120.400 -0.024 0.000 2.464 207 K HA 0.776 5.096 4.320 -0.000 0.000 0.253 207 K C -1.972 174.595 176.600 -0.054 0.000 0.933 207 K CA -0.816 55.443 56.287 -0.046 0.000 0.801 207 K CB 2.310 34.781 32.500 -0.048 0.000 1.271 207 K HN 0.411 nan 8.250 nan 0.000 0.430 208 V N 3.033 122.901 119.914 -0.076 0.000 2.852 208 V HA 0.332 4.452 4.120 -0.000 0.000 0.300 208 V C -2.071 173.961 176.094 -0.103 0.000 1.205 208 V CA -0.700 61.552 62.300 -0.080 0.000 0.940 208 V CB 2.093 33.866 31.823 -0.083 0.000 1.047 208 V HN 0.849 nan 8.190 nan 0.000 0.429 209 D N 4.905 125.251 120.400 -0.089 0.000 2.329 209 D HA 0.471 5.111 4.640 -0.000 0.000 0.232 209 D C -0.558 175.690 176.300 -0.086 0.000 1.088 209 D CA -0.228 53.710 54.000 -0.103 0.000 0.835 209 D CB 1.910 42.665 40.800 -0.076 0.000 1.078 209 D HN 0.468 nan 8.370 nan 0.000 0.495 210 K N 1.886 122.220 120.400 -0.110 0.000 2.307 210 K HA 0.225 4.545 4.320 -0.000 0.000 0.263 210 K C -0.567 176.019 176.600 -0.023 0.000 0.973 210 K CA -0.752 55.497 56.287 -0.063 0.000 0.846 210 K CB 1.060 33.517 32.500 -0.072 0.000 1.100 210 K HN 0.091 nan 8.250 nan 0.000 0.438 211 K N 3.473 123.888 120.400 0.024 0.000 2.276 211 K HA 0.271 4.591 4.320 -0.000 0.000 0.283 211 K C -1.047 175.626 176.600 0.122 0.000 1.044 211 K CA -0.574 55.759 56.287 0.077 0.000 0.944 211 K CB 0.725 33.261 32.500 0.060 0.000 1.012 211 K HN 0.385 nan 8.250 nan 0.000 0.472 212 V N 4.937 124.973 119.914 0.204 0.000 2.357 212 V HA 0.306 4.426 4.120 -0.000 0.000 0.284 212 V C -0.400 175.820 176.094 0.210 0.000 1.018 212 V CA -0.608 61.826 62.300 0.223 0.000 0.841 212 V CB 1.155 33.171 31.823 0.322 0.000 0.991 212 V HN 0.867 nan 8.190 nan 0.000 0.437 213 E N 4.680 124.970 120.200 0.151 0.000 2.359 213 E HA 0.523 4.873 4.350 -0.000 0.000 0.266 213 E C -2.706 173.954 176.600 0.101 0.000 0.920 213 E CA -2.159 54.318 56.400 0.129 0.000 0.788 213 E CB 2.327 32.087 29.700 0.100 0.000 1.279 213 E HN 0.418 nan 8.360 nan 0.000 0.438 214 P HA 0.004 nan 4.420 nan 0.000 0.269 214 P C -0.958 176.375 177.300 0.055 0.000 1.209 214 P CA -0.007 63.132 63.100 0.064 0.000 0.776 214 P CB 0.465 32.198 31.700 0.056 0.000 0.876 215 K N 1.638 122.066 120.400 0.047 0.000 2.322 215 K HA 0.349 4.669 4.320 -0.000 0.000 0.283 215 K C -0.402 176.217 176.600 0.033 0.000 1.042 215 K CA -0.161 56.150 56.287 0.040 0.000 0.958 215 K CB 0.253 32.774 32.500 0.035 0.000 0.984 215 K HN 0.328 nan 8.250 nan 0.000 0.473 216 S N 3.715 119.433 115.700 0.031 0.000 2.519 216 S HA 0.123 4.593 4.470 -0.000 0.000 0.309 216 S C 0.745 175.358 174.600 0.021 0.000 1.100 216 S CA -0.991 57.224 58.200 0.025 0.000 1.059 216 S CB 1.114 64.330 63.200 0.026 0.000 1.008 216 S HN 0.874 nan 8.310 nan 0.000 0.478 217 C N 3.699 123.010 119.300 0.018 0.000 2.419 217 C HA -0.009 4.451 4.460 -0.000 0.000 0.281 217 C C 1.777 176.776 174.990 0.014 0.000 1.336 217 C CA 1.134 60.161 59.018 0.015 0.000 1.770 217 C CB -1.319 26.428 27.740 0.012 0.000 1.929 217 C HN 0.924 nan 8.230 nan 0.000 0.509 218 D N 0.568 120.977 120.400 0.015 0.000 2.183 218 D HA -0.009 4.631 4.640 -0.000 0.000 0.203 218 D C 0.931 177.240 176.300 0.016 0.000 0.969 218 D CA 0.942 54.951 54.000 0.014 0.000 0.842 218 D CB -0.128 40.680 40.800 0.014 0.000 0.957 218 D HN 0.627 nan 8.370 nan 0.000 0.484 219 K N 0.790 121.201 120.400 0.018 0.000 2.126 219 K HA 0.248 4.568 4.320 -0.000 0.000 0.257 219 K C 0.705 177.317 176.600 0.020 0.000 1.007 219 K CA -0.246 56.053 56.287 0.020 0.000 0.928 219 K CB 1.188 33.703 32.500 0.024 0.000 1.013 219 K HN 0.019 nan 8.250 nan 0.000 0.473 220 T N 0.000 114.566 114.554 0.020 0.000 3.816 220 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 220 T CA 0.000 62.112 62.100 0.020 0.000 1.349 220 T CB 0.000 68.879 68.868 0.018 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658