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 1yau_1_Q DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGSDHMVS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.606 176.600 0.010 0.000 0.988 4 K CA 0.000 56.292 56.287 0.009 0.000 0.838 4 K CB 0.000 32.505 32.500 0.008 0.000 1.064 5 R N 1.531 122.037 120.500 0.010 0.000 2.075 5 R HA -0.038 4.301 4.340 -0.001 0.000 0.232 5 R C 1.839 178.146 176.300 0.012 0.000 1.126 5 R CA 1.620 57.726 56.100 0.011 0.000 0.963 5 R CB -0.250 30.056 30.300 0.010 0.000 0.858 5 R HN 0.636 nan 8.270 nan 0.000 0.435 6 A N 1.554 124.381 122.820 0.011 0.000 1.933 6 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 6 A C 2.396 179.989 177.584 0.014 0.000 1.175 6 A CA 1.600 53.644 52.037 0.012 0.000 0.628 6 A CB -0.613 18.393 19.000 0.009 0.000 0.814 6 A HN 0.388 nan 8.150 nan 0.000 0.444 7 A N -0.142 122.685 122.820 0.013 0.000 1.898 7 A HA -0.018 4.301 4.320 -0.001 0.000 0.216 7 A C 2.149 179.744 177.584 0.019 0.000 1.181 7 A CA 1.401 53.447 52.037 0.015 0.000 0.620 7 A CB -0.585 18.423 19.000 0.013 0.000 0.819 7 A HN 0.473 nan 8.150 nan 0.000 0.442 8 L N -0.618 120.616 121.223 0.018 0.000 2.012 8 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 8 L C 2.523 179.408 176.870 0.025 0.000 1.073 8 L CA 1.507 56.360 54.840 0.021 0.000 0.748 8 L CB -0.618 41.452 42.059 0.018 0.000 0.891 8 L HN 0.389 nan 8.230 nan 0.000 0.431 9 I N -0.880 119.704 120.570 0.022 0.000 2.142 9 I HA -0.291 3.878 4.170 -0.001 0.000 0.240 9 I C 2.720 178.856 176.117 0.031 0.000 1.078 9 I CA 0.983 62.298 61.300 0.025 0.000 1.343 9 I CB -0.305 37.707 38.000 0.020 0.000 1.046 9 I HN 0.265 nan 8.210 nan 0.000 0.405 10 Q N 1.264 121.080 119.800 0.026 0.000 2.077 10 Q HA -0.226 4.113 4.340 -0.001 0.000 0.206 10 Q C 1.920 177.941 176.000 0.035 0.000 0.989 10 Q CA 1.889 57.709 55.803 0.028 0.000 0.853 10 Q CB -0.447 28.303 28.738 0.021 0.000 0.907 10 Q HN 0.431 nan 8.270 nan 0.000 0.418 11 N N -0.264 118.456 118.700 0.034 0.000 2.104 11 N HA -0.152 4.587 4.740 -0.001 0.000 0.190 11 N C 1.778 177.326 175.510 0.064 0.000 1.024 11 N CA 1.041 54.115 53.050 0.040 0.000 0.853 11 N CB -0.444 38.064 38.487 0.035 0.000 1.008 11 N HN 0.269 nan 8.380 nan 0.000 0.424 12 L N 0.989 122.254 121.223 0.070 0.000 1.989 12 L HA -0.173 4.167 4.340 -0.001 0.000 0.211 12 L C 2.430 179.378 176.870 0.130 0.000 1.071 12 L CA 1.433 56.333 54.840 0.101 0.000 0.749 12 L CB -0.219 41.878 42.059 0.063 0.000 0.890 12 L HN 0.218 nan 8.230 nan 0.000 0.431 13 R N -0.481 120.072 120.500 0.088 0.000 2.090 13 R HA -0.118 4.221 4.340 -0.001 0.000 0.228 13 R C 1.774 178.124 176.300 0.083 0.000 1.110 13 R CA 1.222 57.376 56.100 0.091 0.000 0.973 13 R CB -0.386 29.951 30.300 0.061 0.000 0.869 13 R HN 0.402 nan 8.270 nan 0.000 0.440 14 D N 0.556 120.991 120.400 0.058 0.000 2.178 14 D HA -0.085 4.554 4.640 -0.001 0.000 0.201 14 D C 1.784 178.091 176.300 0.011 0.000 0.980 14 D CA 1.222 55.241 54.000 0.031 0.000 0.842 14 D CB -0.092 40.719 40.800 0.019 0.000 0.948 14 D HN 0.063 nan 8.370 nan 0.000 0.472 15 S N -0.599 115.123 115.700 0.036 0.000 2.387 15 S HA -0.093 4.376 4.470 -0.001 0.000 0.226 15 S C 0.272 174.731 174.600 -0.235 0.000 1.026 15 S CA 0.617 58.778 58.200 -0.065 0.000 0.972 15 S CB -0.020 63.200 63.200 0.034 0.000 0.814 15 S HN 0.263 nan 8.310 nan 0.000 0.477 16 Y N 2.010 122.315 120.300 0.008 0.000 2.555 16 Y HA 0.374 4.923 4.550 -0.001 0.000 0.326 16 Y C 0.586 176.497 175.900 0.018 0.000 0.984 16 Y CA -1.119 56.986 58.100 0.008 0.000 1.298 16 Y CB 0.610 39.075 38.460 0.007 0.000 1.094 16 Y HN 0.037 nan 8.280 nan 0.000 0.500 17 T N -2.719 111.889 114.554 0.091 0.000 2.923 17 T HA 0.199 4.549 4.350 -0.001 0.000 0.281 17 T C 1.103 175.861 174.700 0.096 0.000 0.995 17 T CA -0.721 61.426 62.100 0.079 0.000 0.985 17 T CB 1.586 70.473 68.868 0.031 0.000 1.114 17 T HN 0.498 nan 8.240 nan 0.000 0.548 18 E N 0.221 120.483 120.200 0.103 0.000 2.209 18 E HA -0.141 4.208 4.350 -0.001 0.000 0.196 18 E C 1.818 178.468 176.600 0.084 0.000 0.993 18 E CA 1.432 57.911 56.400 0.132 0.000 0.819 18 E CB -0.658 29.120 29.700 0.130 0.000 0.745 18 E HN 0.779 nan 8.360 nan 0.000 0.477 19 T N 0.324 114.900 114.554 0.036 0.000 2.708 19 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 19 T C 2.011 176.720 174.700 0.014 0.000 1.037 19 T CA 1.557 63.678 62.100 0.035 0.000 1.146 19 T CB -0.213 68.657 68.868 0.002 0.000 0.865 19 T HN 0.163 nan 8.240 nan 0.000 0.435 20 S N 1.926 117.619 115.700 -0.013 0.000 2.374 20 S HA -0.171 4.298 4.470 -0.001 0.000 0.227 20 S C 2.492 177.037 174.600 -0.091 0.000 1.037 20 S CA 1.668 59.838 58.200 -0.051 0.000 1.024 20 S CB -0.502 62.681 63.200 -0.028 0.000 0.861 20 S HN 0.755 nan 8.310 nan 0.000 0.456 21 S N 1.106 116.769 115.700 -0.061 0.000 2.406 21 S HA 0.057 4.527 4.470 -0.001 0.000 0.224 21 S C 1.610 175.962 174.600 -0.413 0.000 1.030 21 S CA 0.361 58.428 58.200 -0.222 0.000 0.958 21 S CB -0.761 62.390 63.200 -0.082 0.000 0.811 21 S HN 0.377 nan 8.310 nan 0.000 0.489 22 F N 3.488 123.220 119.950 -0.364 0.000 2.126 22 F HA -0.014 4.513 4.527 -0.001 0.000 0.299 22 F C 2.561 178.168 175.800 -0.322 0.000 1.096 22 F CA 0.647 58.430 58.000 -0.362 0.000 1.255 22 F CB -1.059 37.801 39.000 -0.233 0.000 0.997 22 F HN 0.280 nan 8.300 nan 0.000 0.479 23 A N -0.196 122.432 122.820 -0.320 0.000 1.883 23 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 23 A C 2.387 179.711 177.584 -0.433 0.000 1.186 23 A CA 2.248 54.072 52.037 -0.356 0.000 0.624 23 A CB -1.447 17.433 19.000 -0.200 0.000 0.822 23 A HN 0.262 nan 8.150 nan 0.000 0.444 24 V N 0.691 120.316 119.914 -0.481 0.000 2.287 24 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 24 V C 2.459 178.063 176.094 -0.818 0.000 1.053 24 V CA 1.971 63.866 62.300 -0.675 0.000 1.027 24 V CB -0.688 30.628 31.823 -0.844 0.000 0.646 24 V HN 0.544 nan 8.190 nan 0.000 0.447 25 I N -0.198 119.908 120.570 -0.772 0.000 2.226 25 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 25 I C 2.523 178.413 176.117 -0.378 0.000 1.100 25 I CA 1.565 62.532 61.300 -0.556 0.000 1.374 25 I CB -1.197 36.492 38.000 -0.518 0.000 1.057 25 I HN 0.482 nan 8.210 nan 0.000 0.413 26 E N 0.581 120.440 120.200 -0.568 0.000 2.038 26 E HA -0.289 4.061 4.350 -0.001 0.000 0.195 26 E C 2.047 178.515 176.600 -0.220 0.000 1.000 26 E CA 1.581 57.715 56.400 -0.442 0.000 0.803 26 E CB -0.066 29.286 29.700 -0.579 0.000 0.750 26 E HN 0.356 nan 8.360 nan 0.000 0.448 27 E N 0.488 120.563 120.200 -0.208 0.000 2.049 27 E HA -0.215 4.134 4.350 -0.001 0.000 0.198 27 E C 1.656 178.319 176.600 0.104 0.000 1.007 27 E CA 1.503 57.864 56.400 -0.064 0.000 0.809 27 E CB -0.345 29.312 29.700 -0.073 0.000 0.749 27 E HN 0.274 nan 8.360 nan 0.000 0.450 28 W N 0.605 121.823 121.300 -0.136 0.000 2.318 28 W HA -0.060 4.599 4.660 -0.001 0.000 0.313 28 W C 2.541 179.010 176.519 -0.084 0.000 1.221 28 W CA 1.492 58.777 57.345 -0.101 0.000 1.266 28 W CB -1.415 27.983 29.460 -0.104 0.000 1.150 28 W HN 0.286 nan 8.180 nan 0.000 0.496 29 A N -0.639 122.263 122.820 0.136 0.000 2.070 29 A HA 0.153 4.472 4.320 -0.001 0.000 0.220 29 A C 1.920 179.519 177.584 0.025 0.000 1.159 29 A CA 2.372 54.443 52.037 0.057 0.000 0.656 29 A CB -0.658 18.350 19.000 0.013 0.000 0.800 29 A HN 0.156 nan 8.150 nan 0.000 0.453 30 A N -1.642 121.189 122.820 0.018 0.000 2.195 30 A HA 0.520 4.839 4.320 -0.001 0.000 0.212 30 A C 2.213 179.802 177.584 0.008 0.000 2.368 30 A CA 0.897 52.936 52.037 0.002 0.000 1.424 30 A CB -1.176 17.813 19.000 -0.019 0.000 1.095 30 A HN 0.667 nan 8.150 nan 0.000 0.516 31 G N -0.461 108.344 108.800 0.007 0.000 2.469 31 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.219 31 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.219 31 G C 1.456 176.364 174.900 0.013 0.000 1.150 31 G CA 2.096 47.201 45.100 0.008 0.000 0.763 31 G HN 0.476 nan 8.290 nan 0.000 0.561 32 T N 1.233 115.807 114.554 0.033 0.000 2.652 32 T HA -0.066 4.283 4.350 -0.001 0.000 0.267 32 T C 2.404 177.084 174.700 -0.033 0.000 1.039 32 T CA 1.093 63.195 62.100 0.004 0.000 1.153 32 T CB -0.253 68.623 68.868 0.013 0.000 0.863 32 T HN 0.150 nan 8.240 nan 0.000 0.428 33 L N 0.519 121.727 121.223 -0.025 0.000 2.141 33 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 33 L C 2.862 179.722 176.870 -0.017 0.000 1.094 33 L CA 1.271 56.092 54.840 -0.032 0.000 0.763 33 L CB -0.476 41.570 42.059 -0.021 0.000 0.908 33 L HN 0.350 nan 8.230 nan 0.000 0.437 34 Q N -0.440 119.355 119.800 -0.008 0.000 2.046 34 Q HA -0.256 4.084 4.340 -0.001 0.000 0.200 34 Q C 2.085 178.084 176.000 -0.002 0.000 0.975 34 Q CA 1.648 57.448 55.803 -0.004 0.000 0.836 34 Q CB -0.040 28.697 28.738 -0.002 0.000 0.896 34 Q HN 0.300 nan 8.270 nan 0.000 0.428 35 E N 1.170 121.370 120.200 -0.001 0.000 2.077 35 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 35 E C 1.645 178.254 176.600 0.015 0.000 0.989 35 E CA 1.157 57.561 56.400 0.005 0.000 0.800 35 E CB -0.270 29.432 29.700 0.003 0.000 0.746 35 E HN 0.340 nan 8.360 nan 0.000 0.452 36 I N 0.787 121.362 120.570 0.008 0.000 2.151 36 I HA -0.291 3.878 4.170 -0.001 0.000 0.243 36 I C 2.662 178.788 176.117 0.016 0.000 1.080 36 I CA 1.893 63.208 61.300 0.025 0.000 1.339 36 I CB -0.356 37.642 38.000 -0.002 0.000 1.039 36 I HN 0.298 nan 8.210 nan 0.000 0.409 37 E N 0.800 121.000 120.200 0.001 0.000 2.077 37 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 37 E C 2.260 178.860 176.600 -0.001 0.000 0.989 37 E CA 1.286 57.684 56.400 -0.004 0.000 0.800 37 E CB -0.287 29.409 29.700 -0.007 0.000 0.746 37 E HN 0.527 nan 8.360 nan 0.000 0.452 38 G N 1.852 110.655 108.800 0.004 0.000 2.631 38 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.219 38 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.219 38 G C 1.588 176.494 174.900 0.010 0.000 1.214 38 G CA 1.477 46.581 45.100 0.007 0.000 0.785 38 G HN 0.311 nan 8.290 nan 0.000 0.596 39 I N 1.590 122.174 120.570 0.023 0.000 2.248 39 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 39 I C 3.284 179.396 176.117 -0.008 0.000 1.107 39 I CA 1.052 62.369 61.300 0.030 0.000 1.373 39 I CB -0.280 37.776 38.000 0.094 0.000 1.055 39 I HN 0.278 nan 8.210 nan 0.000 0.418 40 A N 0.623 123.433 122.820 -0.017 0.000 1.902 40 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 40 A C 2.346 179.910 177.584 -0.033 0.000 1.181 40 A CA 1.640 53.652 52.037 -0.043 0.000 0.623 40 A CB -0.384 18.593 19.000 -0.038 0.000 0.818 40 A HN 0.309 nan 8.150 nan 0.000 0.443 41 K N -0.474 119.916 120.400 -0.018 0.000 2.001 41 K HA 0.010 4.329 4.320 -0.001 0.000 0.208 41 K C 2.372 178.969 176.600 -0.005 0.000 1.048 41 K CA 1.011 57.292 56.287 -0.011 0.000 0.932 41 K CB -0.346 32.151 32.500 -0.005 0.000 0.715 41 K HN 0.406 nan 8.250 nan 0.000 0.437 42 A N 1.484 124.302 122.820 -0.002 0.000 1.903 42 A HA -0.255 4.064 4.320 -0.001 0.000 0.219 42 A C 2.346 179.931 177.584 0.001 0.000 1.191 42 A CA 2.307 54.345 52.037 0.002 0.000 0.638 42 A CB -0.951 18.052 19.000 0.005 0.000 0.823 42 A HN 0.398 nan 8.150 nan 0.000 0.451 43 A N -0.538 122.274 122.820 -0.013 0.000 1.933 43 A HA 0.186 4.505 4.320 -0.001 0.000 0.218 43 A C 2.499 180.091 177.584 0.014 0.000 1.175 43 A CA 2.090 54.119 52.037 -0.014 0.000 0.628 43 A CB -0.956 18.009 19.000 -0.058 0.000 0.814 43 A HN 1.117 nan 8.150 nan 0.000 0.444 44 A N 0.869 123.689 122.820 -0.001 0.000 1.898 44 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 44 A C 2.006 179.620 177.584 0.050 0.000 1.181 44 A CA 1.633 53.677 52.037 0.012 0.000 0.620 44 A CB -0.601 18.390 19.000 -0.015 0.000 0.819 44 A HN 0.755 nan 8.150 nan 0.000 0.442 45 E N 0.160 120.380 120.200 0.033 0.000 2.077 45 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 45 E C 2.040 178.667 176.600 0.045 0.000 0.989 45 E CA 1.178 57.599 56.400 0.035 0.000 0.800 45 E CB -0.558 29.155 29.700 0.021 0.000 0.746 45 E HN 0.467 nan 8.360 nan 0.000 0.452 46 A N 1.778 124.624 122.820 0.043 0.000 2.070 46 A HA -0.213 4.107 4.320 -0.001 0.000 0.220 46 A C 2.129 179.751 177.584 0.063 0.000 1.159 46 A CA 1.550 53.612 52.037 0.042 0.000 0.656 46 A CB -0.929 18.086 19.000 0.026 0.000 0.800 46 A HN 0.433 nan 8.150 nan 0.000 0.453 47 H N -0.397 118.671 119.070 -0.003 0.000 2.403 47 H HA -0.051 4.505 4.556 -0.000 0.000 0.298 47 H C 2.285 177.615 175.328 0.005 0.000 1.059 47 H CA 1.512 57.560 56.048 -0.001 0.000 1.363 47 H CB -0.258 29.494 29.762 -0.016 0.000 1.410 47 H HN 0.432 nan 8.280 nan 0.000 0.528 48 G N 0.352 109.219 108.800 0.112 0.000 2.422 48 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.218 48 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.218 48 G C 1.895 176.800 174.900 0.008 0.000 1.146 48 G CA 0.894 46.029 45.100 0.059 0.000 0.769 48 G HN 0.322 nan 8.290 nan 0.000 0.547 49 V N 1.117 121.038 119.914 0.011 0.000 2.343 49 V HA -0.138 3.981 4.120 -0.001 0.000 0.247 49 V C 2.746 178.846 176.094 0.010 0.000 1.051 49 V CA 1.590 63.899 62.300 0.014 0.000 1.036 49 V CB -0.312 31.525 31.823 0.024 0.000 0.654 49 V HN 0.403 nan 8.190 nan 0.000 0.451 50 I N -0.648 119.907 120.570 -0.025 0.000 2.546 50 I HA -0.147 4.023 4.170 -0.001 0.000 0.255 50 I C 2.623 178.677 176.117 -0.105 0.000 1.163 50 I CA 1.059 62.341 61.300 -0.029 0.000 1.457 50 I CB -0.406 37.551 38.000 -0.071 0.000 1.092 50 I HN 0.212 nan 8.210 nan 0.000 0.434 51 R N 2.186 122.589 120.500 -0.162 0.000 2.082 51 R HA -0.133 4.206 4.340 -0.001 0.000 0.228 51 R C 0.704 176.972 176.300 -0.054 0.000 1.140 51 R CA 1.758 57.777 56.100 -0.135 0.000 0.920 51 R CB -0.293 29.951 30.300 -0.093 0.000 0.828 51 R HN 0.408 nan 8.270 nan 0.000 0.430 52 N N 1.203 119.891 118.700 -0.019 0.000 3.050 52 N HA -0.005 4.735 4.740 -0.001 0.000 0.289 52 N C -1.168 174.355 175.510 0.022 0.000 1.209 52 N CA 0.184 53.236 53.050 0.003 0.000 1.154 52 N CB 1.036 39.528 38.487 0.008 0.000 1.444 52 N HN 0.120 nan 8.380 nan 0.000 0.529 53 S N 0.324 116.045 115.700 0.035 0.000 2.570 53 S HA 0.296 4.765 4.470 -0.001 0.000 0.286 53 S C -1.179 173.501 174.600 0.134 0.000 1.143 53 S CA -0.589 57.667 58.200 0.093 0.000 0.921 53 S CB 1.217 64.502 63.200 0.143 0.000 1.108 53 S HN 0.243 nan 8.310 nan 0.000 0.456 54 T N 4.485 119.134 114.554 0.158 0.000 2.859 54 T HA 0.602 4.951 4.350 -0.001 0.000 0.281 54 T C -1.529 173.355 174.700 0.306 0.000 1.005 54 T CA -0.206 61.999 62.100 0.174 0.000 1.025 54 T CB 0.601 69.521 68.868 0.087 0.000 0.977 54 T HN 0.541 nan 8.240 nan 0.000 0.458 55 Y N 0.776 121.074 120.300 -0.003 0.000 2.393 55 Y HA 0.672 5.220 4.550 -0.003 0.000 0.341 55 Y C 0.660 176.559 175.900 -0.001 0.000 0.988 55 Y CA -0.859 57.241 58.100 -0.001 0.000 1.078 55 Y CB 1.945 40.405 38.460 0.000 0.000 1.203 55 Y HN 0.881 nan 8.280 nan 0.000 0.453 56 G N 1.699 110.529 108.800 0.050 0.000 3.140 56 G HA2 0.399 4.358 3.960 -0.001 0.000 0.271 56 G HA3 0.399 4.358 3.960 -0.001 0.000 0.271 56 G C -0.124 174.773 174.900 -0.005 0.000 1.370 56 G CA -1.123 43.993 45.100 0.027 0.000 1.014 56 G HN 0.632 nan 8.290 nan 0.000 0.541 57 R N -0.490 120.007 120.500 -0.005 0.000 2.339 57 R HA 0.214 4.554 4.340 -0.001 0.000 0.199 57 R C 1.858 178.132 176.300 -0.042 0.000 1.018 57 R CA 0.952 57.043 56.100 -0.014 0.000 1.036 57 R CB -0.135 30.163 30.300 -0.003 0.000 0.899 57 R HN 0.322 nan 8.270 nan 0.000 0.473 58 A N 1.516 124.298 122.820 -0.063 0.000 2.067 58 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 58 A C 1.624 179.135 177.584 -0.123 0.000 1.158 58 A CA 0.742 52.730 52.037 -0.080 0.000 0.661 58 A CB -0.034 18.919 19.000 -0.078 0.000 0.801 58 A HN 0.246 nan 8.150 nan 0.000 0.452 59 Q N -0.519 119.167 119.800 -0.189 0.000 2.389 59 Q HA 0.197 4.537 4.340 -0.001 0.000 0.204 59 Q C 1.752 177.683 176.000 -0.114 0.000 0.944 59 Q CA 1.121 56.763 55.803 -0.268 0.000 0.908 59 Q CB -0.806 27.501 28.738 -0.718 0.000 1.002 59 Q HN 0.602 nan 8.270 nan 0.000 0.493 60 A N 0.780 123.564 122.820 -0.060 0.000 2.251 60 A HA 0.000 4.319 4.320 -0.001 0.000 0.209 60 A C 1.498 179.063 177.584 -0.033 0.000 1.187 60 A CA 0.323 52.345 52.037 -0.024 0.000 0.823 60 A CB 0.028 19.025 19.000 -0.004 0.000 0.846 60 A HN 0.266 nan 8.150 nan 0.000 0.486 61 E N -0.862 119.312 120.200 -0.043 0.000 2.460 61 E HA 0.142 4.491 4.350 -0.001 0.000 0.200 61 E C 0.314 176.893 176.600 -0.035 0.000 1.011 61 E CA 0.137 56.515 56.400 -0.036 0.000 0.912 61 E CB 0.448 30.127 29.700 -0.035 0.000 0.953 61 E HN 0.333 nan 8.360 nan 0.000 0.494 62 K N 0.392 120.769 120.400 -0.040 0.000 2.477 62 K HA 0.377 4.696 4.320 -0.001 0.000 0.255 62 K C -1.256 175.334 176.600 -0.017 0.000 0.952 62 K CA -0.509 55.761 56.287 -0.028 0.000 0.826 62 K CB 2.229 34.712 32.500 -0.029 0.000 1.331 62 K HN -0.181 nan 8.250 nan 0.000 0.437 63 S N 3.427 119.128 115.700 0.001 0.000 2.452 63 S HA 0.330 4.799 4.470 -0.001 0.000 0.284 63 S C -2.523 172.115 174.600 0.064 0.000 1.171 63 S CA -1.211 57.011 58.200 0.038 0.000 1.064 63 S CB 1.002 64.224 63.200 0.037 0.000 0.967 63 S HN 0.355 nan 8.310 nan 0.000 0.484 64 P HA 0.183 nan 4.420 nan 0.000 0.266 64 P C 0.142 177.479 177.300 0.062 0.000 1.215 64 P CA -0.030 63.113 63.100 0.071 0.000 0.763 64 P CB 0.570 32.327 31.700 0.095 0.000 0.806 65 E N 1.602 121.823 120.200 0.035 0.000 2.216 65 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 65 E C 1.806 178.416 176.600 0.016 0.000 0.988 65 E CA 0.816 57.232 56.400 0.027 0.000 0.834 65 E CB -0.156 29.556 29.700 0.019 0.000 0.772 65 E HN 0.525 nan 8.360 nan 0.000 0.479 66 Q N 0.203 120.011 119.800 0.014 0.000 2.096 66 Q HA -0.187 4.152 4.340 -0.001 0.000 0.204 66 Q C 1.940 177.934 176.000 -0.010 0.000 0.982 66 Q CA 1.173 56.980 55.803 0.006 0.000 0.850 66 Q CB 0.021 28.766 28.738 0.011 0.000 0.901 66 Q HN 0.337 nan 8.270 nan 0.000 0.422 67 L N 0.059 121.268 121.223 -0.023 0.000 2.044 67 L HA -0.161 4.178 4.340 -0.001 0.000 0.205 67 L C 2.477 179.267 176.870 -0.134 0.000 1.075 67 L CA 0.729 55.508 54.840 -0.102 0.000 0.747 67 L CB -0.677 41.283 42.059 -0.165 0.000 0.903 67 L HN 0.270 nan 8.230 nan 0.000 0.435 68 L N 0.280 121.468 121.223 -0.058 0.000 2.127 68 L HA -0.148 4.191 4.340 -0.001 0.000 0.211 68 L C 2.679 179.544 176.870 -0.008 0.000 1.089 68 L CA 1.386 56.215 54.840 -0.018 0.000 0.757 68 L CB -1.200 40.886 42.059 0.046 0.000 0.899 68 L HN 0.336 nan 8.230 nan 0.000 0.434 69 G N -0.499 108.299 108.800 -0.004 0.000 2.408 69 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.217 69 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.217 69 G C 1.601 176.509 174.900 0.013 0.000 1.150 69 G CA 0.694 45.799 45.100 0.009 0.000 0.776 69 G HN 0.170 nan 8.290 nan 0.000 0.542 70 V N 0.952 120.864 119.914 -0.003 0.000 2.270 70 V HA -0.119 4.000 4.120 -0.001 0.000 0.245 70 V C 2.919 179.037 176.094 0.039 0.000 1.043 70 V CA 1.517 63.821 62.300 0.007 0.000 1.014 70 V CB -0.491 31.318 31.823 -0.022 0.000 0.645 70 V HN 0.328 nan 8.190 nan 0.000 0.447 71 L N -0.415 120.814 121.223 0.010 0.000 2.017 71 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 71 L C 2.660 179.595 176.870 0.107 0.000 1.073 71 L CA 1.868 56.748 54.840 0.067 0.000 0.745 71 L CB -0.658 41.398 42.059 -0.005 0.000 0.894 71 L HN 0.351 nan 8.230 nan 0.000 0.432 72 Q N 0.439 120.277 119.800 0.063 0.000 2.096 72 Q HA -0.254 4.086 4.340 -0.001 0.000 0.204 72 Q C 2.290 178.327 176.000 0.061 0.000 0.982 72 Q CA 1.774 57.611 55.803 0.058 0.000 0.850 72 Q CB -0.182 28.582 28.738 0.042 0.000 0.901 72 Q HN 0.226 nan 8.270 nan 0.000 0.422 73 R N -1.437 119.105 120.500 0.069 0.000 2.115 73 R HA -0.165 4.175 4.340 -0.001 0.000 0.230 73 R C 2.005 178.364 176.300 0.100 0.000 1.111 73 R CA 1.293 57.434 56.100 0.068 0.000 0.976 73 R CB -0.316 30.021 30.300 0.061 0.000 0.870 73 R HN 0.406 nan 8.270 nan 0.000 0.445 74 Y N 1.183 121.480 120.300 -0.005 0.000 2.200 74 Y HA -0.197 4.352 4.550 -0.001 0.000 0.290 74 Y C 2.319 178.213 175.900 -0.010 0.000 1.137 74 Y CA 1.749 59.843 58.100 -0.009 0.000 1.163 74 Y CB -0.284 38.171 38.460 -0.008 0.000 0.988 74 Y HN 0.104 nan 8.280 nan 0.000 0.518 75 Q N -0.106 119.657 119.800 -0.061 0.000 2.096 75 Q HA -0.219 4.120 4.340 -0.001 0.000 0.204 75 Q C 1.455 177.395 176.000 -0.099 0.000 0.982 75 Q CA 2.030 57.752 55.803 -0.135 0.000 0.850 75 Q CB -0.098 28.620 28.738 -0.033 0.000 0.901 75 Q HN 0.470 nan 8.270 nan 0.000 0.422 76 D N 0.357 120.741 120.400 -0.026 0.000 2.144 76 D HA -0.140 4.499 4.640 -0.001 0.000 0.200 76 D C 1.882 178.162 176.300 -0.032 0.000 0.978 76 D CA 0.605 54.617 54.000 0.020 0.000 0.833 76 D CB -0.172 40.640 40.800 0.020 0.000 0.961 76 D HN 0.241 nan 8.370 nan 0.000 0.470 77 L N 0.401 121.573 121.223 -0.084 0.000 1.994 77 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 77 L C 2.191 178.972 176.870 -0.149 0.000 1.071 77 L CA 1.598 56.372 54.840 -0.110 0.000 0.745 77 L CB -0.430 41.565 42.059 -0.107 0.000 0.892 77 L HN 0.017 nan 8.230 nan 0.000 0.431 78 C N -0.430 118.702 119.300 -0.280 0.000 2.413 78 C HA -0.235 4.225 4.460 -0.001 0.000 0.277 78 C C 2.692 177.666 174.990 -0.027 0.000 1.265 78 C CA 1.266 60.138 59.018 -0.245 0.000 1.752 78 C CB -1.632 25.857 27.740 -0.419 0.000 1.998 78 C HN 0.731 nan 8.230 nan 0.000 0.489 79 H N 0.884 119.880 119.070 -0.124 0.000 2.357 79 H HA -0.116 4.439 4.556 -0.001 0.000 0.301 79 H C 1.945 177.302 175.328 0.049 0.000 1.082 79 H CA 1.491 57.509 56.048 -0.050 0.000 1.342 79 H CB -0.051 29.673 29.762 -0.064 0.000 1.389 79 H HN 0.427 nan 8.280 nan 0.000 0.511 80 N N 0.597 119.278 118.700 -0.032 0.000 2.084 80 N HA -0.135 4.604 4.740 -0.001 0.000 0.190 80 N C 2.189 177.776 175.510 0.129 0.000 1.030 80 N CA 1.272 54.301 53.050 -0.035 0.000 0.849 80 N CB -0.558 37.903 38.487 -0.044 0.000 1.012 80 N HN 0.194 nan 8.380 nan 0.000 0.423 81 V N 0.965 120.951 119.914 0.119 0.000 2.295 81 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 81 V C 2.061 178.317 176.094 0.271 0.000 1.049 81 V CA 1.517 63.918 62.300 0.168 0.000 1.024 81 V CB -0.846 30.907 31.823 -0.116 0.000 0.648 81 V HN 0.245 nan 8.190 nan 0.000 0.447 82 Y N 0.369 120.728 120.300 0.097 0.000 2.040 82 Y HA -0.375 4.175 4.550 -0.001 0.000 0.275 82 Y C 2.674 178.663 175.900 0.148 0.000 1.171 82 Y CA 2.379 60.548 58.100 0.116 0.000 1.123 82 Y CB -0.637 37.874 38.460 0.085 0.000 0.963 82 Y HN 0.240 nan 8.280 nan 0.000 0.493 83 C N 0.285 119.820 119.300 0.391 0.000 2.422 83 C HA -0.188 4.271 4.460 -0.001 0.000 0.279 83 C C 2.598 177.661 174.990 0.121 0.000 1.305 83 C CA 1.401 60.579 59.018 0.265 0.000 1.757 83 C CB -1.136 26.747 27.740 0.238 0.000 1.962 83 C HN 0.655 nan 8.230 nan 0.000 0.499 84 Q N 0.350 120.234 119.800 0.139 0.000 2.123 84 Q HA -0.049 4.290 4.340 -0.001 0.000 0.199 84 Q C 2.529 178.518 176.000 -0.018 0.000 0.966 84 Q CA 1.481 57.316 55.803 0.054 0.000 0.845 84 Q CB -0.280 28.553 28.738 0.158 0.000 0.907 84 Q HN 0.720 nan 8.270 nan 0.000 0.439 85 A N 1.400 124.313 122.820 0.156 0.000 1.883 85 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 85 A C 1.894 179.443 177.584 -0.057 0.000 1.186 85 A CA 1.350 53.450 52.037 0.105 0.000 0.624 85 A CB -0.406 18.691 19.000 0.162 0.000 0.822 85 A HN 0.202 nan 8.150 nan 0.000 0.444 86 E N -0.262 119.862 120.200 -0.127 0.000 2.219 86 E HA -0.154 4.195 4.350 -0.001 0.000 0.198 86 E C 2.048 178.607 176.600 -0.069 0.000 0.998 86 E CA 1.682 58.011 56.400 -0.119 0.000 0.818 86 E CB -0.716 28.925 29.700 -0.099 0.000 0.741 86 E HN 0.653 nan 8.360 nan 0.000 0.477 87 T N 1.240 115.773 114.554 -0.035 0.000 2.770 87 T HA -0.035 4.314 4.350 -0.001 0.000 0.263 87 T C 2.132 176.822 174.700 -0.017 0.000 1.039 87 T CA 0.791 62.901 62.100 0.018 0.000 1.142 87 T CB -0.156 68.725 68.868 0.022 0.000 0.868 87 T HN 0.133 nan 8.240 nan 0.000 0.435 88 I N 0.960 121.477 120.570 -0.088 0.000 2.264 88 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 88 I C 2.721 178.843 176.117 0.009 0.000 1.111 88 I CA 1.343 62.609 61.300 -0.056 0.000 1.382 88 I CB -0.396 37.527 38.000 -0.128 0.000 1.060 88 I HN 0.149 nan 8.210 nan 0.000 0.418 89 R N 0.036 120.523 120.500 -0.021 0.000 2.092 89 R HA -0.077 4.262 4.340 -0.001 0.000 0.231 89 R C 2.298 178.569 176.300 -0.047 0.000 1.119 89 R CA 1.672 57.761 56.100 -0.019 0.000 0.970 89 R CB -0.651 29.629 30.300 -0.034 0.000 0.864 89 R HN 0.318 nan 8.270 nan 0.000 0.440 90 T N 0.992 115.482 114.554 -0.107 0.000 2.777 90 T HA -0.076 4.274 4.350 -0.001 0.000 0.266 90 T C 2.039 176.675 174.700 -0.108 0.000 1.040 90 T CA 1.146 63.124 62.100 -0.204 0.000 1.141 90 T CB -0.099 68.452 68.868 -0.529 0.000 0.868 90 T HN -0.016 nan 8.240 nan 0.000 0.444 91 V N 1.357 121.267 119.914 -0.007 0.000 2.295 91 V HA -0.151 3.968 4.120 -0.001 0.000 0.246 91 V C 2.312 178.443 176.094 0.062 0.000 1.049 91 V CA 1.574 63.924 62.300 0.084 0.000 1.024 91 V CB -0.580 31.331 31.823 0.147 0.000 0.648 91 V HN 0.483 nan 8.190 nan 0.000 0.447 92 I N 0.403 121.002 120.570 0.049 0.000 2.193 92 I HA -0.137 4.033 4.170 -0.001 0.000 0.240 92 I C 2.704 178.813 176.117 -0.012 0.000 1.084 92 I CA 1.360 62.674 61.300 0.023 0.000 1.365 92 I CB -0.748 37.267 38.000 0.026 0.000 1.064 92 I HN 0.235 nan 8.210 nan 0.000 0.410 93 A N 1.582 124.391 122.820 -0.018 0.000 1.986 93 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 93 A C 2.213 179.785 177.584 -0.019 0.000 1.171 93 A CA 1.963 53.987 52.037 -0.022 0.000 0.640 93 A CB -1.070 17.917 19.000 -0.021 0.000 0.811 93 A HN 0.666 nan 8.150 nan 0.000 0.451 94 I N -5.021 115.537 120.570 -0.020 0.000 3.684 94 I HA 0.203 4.372 4.170 -0.001 0.000 0.304 94 I C 1.351 177.471 176.117 0.005 0.000 1.278 94 I CA 0.416 61.711 61.300 -0.008 0.000 1.272 94 I CB 0.030 38.025 38.000 -0.009 0.000 1.029 94 I HN 0.066 nan 8.210 nan 0.000 0.458 95 R N 0.729 121.227 120.500 -0.002 0.000 2.543 95 R HA 0.467 4.806 4.340 -0.001 0.000 0.323 95 R C 0.069 176.352 176.300 -0.028 0.000 1.002 95 R CA -0.360 55.737 56.100 -0.005 0.000 1.106 95 R CB 0.707 31.010 30.300 0.006 0.000 1.280 95 R HN 0.299 nan 8.270 nan 0.000 0.549 96 I N 4.105 124.654 120.570 -0.035 0.000 2.517 96 I HA 0.081 4.250 4.170 -0.001 0.000 0.285 96 I C -1.631 174.476 176.117 -0.017 0.000 1.106 96 I CA -1.519 59.749 61.300 -0.054 0.000 1.402 96 I CB 0.637 38.605 38.000 -0.053 0.000 1.399 96 I HN -0.097 nan 8.210 nan 0.000 0.535 97 P HA 0.128 nan 4.420 nan 0.000 0.282 97 P C -0.446 176.865 177.300 0.018 0.000 1.287 97 P CA -0.695 62.401 63.100 -0.006 0.000 0.792 97 P CB 0.506 32.193 31.700 -0.022 0.000 1.163 98 E N 0.182 120.395 120.200 0.022 0.000 2.829 98 E HA -0.173 4.176 4.350 -0.001 0.000 0.264 98 E C 0.169 176.803 176.600 0.055 0.000 0.922 98 E CA 0.394 56.820 56.400 0.044 0.000 0.960 98 E CB 0.043 29.759 29.700 0.027 0.000 0.918 98 E HN 0.379 nan 8.360 nan 0.000 0.497 99 H N 5.323 124.402 119.070 0.015 0.000 2.899 99 H HA 0.170 4.725 4.556 -0.001 0.000 0.303 99 H C -0.659 174.678 175.328 0.015 0.000 1.042 99 H CA 0.620 56.681 56.048 0.022 0.000 1.479 99 H CB 0.301 30.077 29.762 0.024 0.000 1.493 99 H HN 0.390 nan 8.280 nan 0.000 0.534 100 K N 3.355 123.542 120.400 -0.356 0.000 2.512 100 K HA 0.137 4.456 4.320 -0.001 0.000 0.263 100 K C 0.213 176.675 176.600 -0.230 0.000 0.966 100 K CA -0.893 55.296 56.287 -0.163 0.000 0.851 100 K CB 1.718 34.167 32.500 -0.086 0.000 1.395 100 K HN 0.518 nan 8.250 nan 0.000 0.440 101 E N 1.529 121.679 120.200 -0.083 0.000 2.465 101 E HA -0.012 4.337 4.350 -0.001 0.000 0.191 101 E C -0.269 176.302 176.600 -0.049 0.000 1.053 101 E CA 0.462 56.830 56.400 -0.054 0.000 0.869 101 E CB 0.310 30.010 29.700 0.000 0.000 0.977 101 E HN 0.592 nan 8.360 nan 0.000 0.483 102 E N -0.338 119.827 120.200 -0.058 0.000 2.433 102 E HA 0.312 4.661 4.350 -0.001 0.000 0.278 102 E C -0.875 175.695 176.600 -0.050 0.000 0.976 102 E CA -0.706 55.669 56.400 -0.042 0.000 0.793 102 E CB 1.274 30.957 29.700 -0.028 0.000 1.311 102 E HN -0.221 nan 8.360 nan 0.000 0.460 103 D N 0.446 120.822 120.400 -0.040 0.000 2.739 103 D HA -0.132 4.508 4.640 -0.001 0.000 0.240 103 D C -0.787 175.485 176.300 -0.047 0.000 1.114 103 D CA 0.646 54.623 54.000 -0.040 0.000 0.695 103 D CB -1.386 39.391 40.800 -0.037 0.000 1.078 103 D HN 0.552 nan 8.370 nan 0.000 0.434 104 N N -0.147 118.527 118.700 -0.043 0.000 2.238 104 N HA 0.206 4.945 4.740 -0.001 0.000 0.235 104 N C 1.703 177.197 175.510 -0.027 0.000 1.209 104 N CA -0.207 52.819 53.050 -0.041 0.000 0.879 104 N CB 0.208 38.668 38.487 -0.045 0.000 1.136 104 N HN 0.351 nan 8.380 nan 0.000 0.517 105 L N -0.468 120.736 121.223 -0.032 0.000 2.093 105 L HA 0.023 4.363 4.340 -0.001 0.000 0.208 105 L C 2.380 179.226 176.870 -0.040 0.000 1.085 105 L CA 1.559 56.381 54.840 -0.030 0.000 0.755 105 L CB -0.456 41.582 42.059 -0.034 0.000 0.904 105 L HN 0.163 nan 8.230 nan 0.000 0.435 106 G N -0.360 108.408 108.800 -0.054 0.000 2.394 106 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.215 106 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.215 106 G C 1.607 176.461 174.900 -0.075 0.000 1.165 106 G CA 0.700 45.757 45.100 -0.071 0.000 0.784 106 G HN 0.142 nan 8.290 nan 0.000 0.535 107 V N 1.901 121.773 119.914 -0.071 0.000 2.317 107 V HA -0.257 3.863 4.120 -0.001 0.000 0.251 107 V C 3.353 179.421 176.094 -0.043 0.000 1.065 107 V CA 2.212 64.458 62.300 -0.090 0.000 1.049 107 V CB -1.021 30.775 31.823 -0.046 0.000 0.651 107 V HN 0.476 nan 8.190 nan 0.000 0.450 108 A N -0.390 122.443 122.820 0.022 0.000 1.940 108 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 108 A C 2.388 179.993 177.584 0.035 0.000 1.176 108 A CA 2.120 54.197 52.037 0.067 0.000 0.631 108 A CB -0.666 18.357 19.000 0.038 0.000 0.814 108 A HN 0.369 nan 8.150 nan 0.000 0.446 109 V N -0.127 119.777 119.914 -0.016 0.000 2.295 109 V HA -0.336 3.783 4.120 -0.001 0.000 0.246 109 V C 2.630 178.704 176.094 -0.034 0.000 1.049 109 V CA 2.254 64.538 62.300 -0.027 0.000 1.024 109 V CB -0.997 30.790 31.823 -0.060 0.000 0.648 109 V HN 0.641 nan 8.190 nan 0.000 0.447 110 Q N -0.841 118.905 119.800 -0.089 0.000 2.045 110 Q HA -0.244 4.096 4.340 -0.001 0.000 0.206 110 Q C 2.342 178.277 176.000 -0.108 0.000 0.991 110 Q CA 1.975 57.694 55.803 -0.139 0.000 0.851 110 Q CB -0.307 28.280 28.738 -0.250 0.000 0.911 110 Q HN 0.701 nan 8.270 nan 0.000 0.418 111 H N -0.450 118.626 119.070 0.010 0.000 2.421 111 H HA -0.024 4.531 4.556 -0.001 0.000 0.298 111 H C 1.985 177.326 175.328 0.022 0.000 1.087 111 H CA 1.351 57.410 56.048 0.017 0.000 1.330 111 H CB -0.173 29.597 29.762 0.014 0.000 1.388 111 H HN 0.335 nan 8.280 nan 0.000 0.526 112 A N 0.550 123.443 122.820 0.123 0.000 1.897 112 A HA -0.066 4.253 4.320 -0.001 0.000 0.215 112 A C 2.809 180.439 177.584 0.077 0.000 1.181 112 A CA 1.332 53.420 52.037 0.085 0.000 0.620 112 A CB -0.650 18.385 19.000 0.057 0.000 0.821 112 A HN 0.202 nan 8.150 nan 0.000 0.443 113 V N 0.118 120.073 119.914 0.068 0.000 2.323 113 V HA -0.219 3.901 4.120 -0.001 0.000 0.244 113 V C 2.522 178.673 176.094 0.094 0.000 1.041 113 V CA 1.713 64.063 62.300 0.083 0.000 1.025 113 V CB -0.841 31.029 31.823 0.080 0.000 0.656 113 V HN 0.558 nan 8.190 nan 0.000 0.451 114 L N -0.032 121.242 121.223 0.084 0.000 2.089 114 L HA -0.305 4.034 4.340 -0.001 0.000 0.213 114 L C 2.593 179.516 176.870 0.089 0.000 1.079 114 L CA 2.179 57.072 54.840 0.088 0.000 0.758 114 L CB -0.550 41.571 42.059 0.103 0.000 0.891 114 L HN 0.355 nan 8.230 nan 0.000 0.433 115 K N 0.553 121.009 120.400 0.093 0.000 2.001 115 K HA -0.205 4.114 4.320 -0.001 0.000 0.208 115 K C 2.149 178.791 176.600 0.070 0.000 1.048 115 K CA 1.397 57.730 56.287 0.076 0.000 0.932 115 K CB -0.149 32.393 32.500 0.071 0.000 0.715 115 K HN 0.196 nan 8.250 nan 0.000 0.437 116 I N 1.005 121.619 120.570 0.075 0.000 2.264 116 I HA -0.298 3.871 4.170 -0.001 0.000 0.248 116 I C 1.839 178.005 176.117 0.082 0.000 1.111 116 I CA 1.369 62.713 61.300 0.074 0.000 1.382 116 I CB 0.012 38.059 38.000 0.079 0.000 1.060 116 I HN 0.263 nan 8.210 nan 0.000 0.418 117 I N 0.738 121.365 120.570 0.096 0.000 2.179 117 I HA -0.311 3.858 4.170 -0.001 0.000 0.242 117 I C 1.986 178.141 176.117 0.062 0.000 1.088 117 I CA 1.410 62.769 61.300 0.098 0.000 1.357 117 I CB -0.697 37.363 38.000 0.101 0.000 1.051 117 I HN 0.246 nan 8.210 nan 0.000 0.409 118 D N 0.572 121.005 120.400 0.055 0.000 2.182 118 D HA -0.240 4.399 4.640 -0.001 0.000 0.201 118 D C 1.982 178.316 176.300 0.058 0.000 0.986 118 D CA 1.242 55.272 54.000 0.049 0.000 0.847 118 D CB -0.267 40.565 40.800 0.053 0.000 0.942 118 D HN 0.501 nan 8.370 nan 0.000 0.467 119 E N 0.229 120.464 120.200 0.058 0.000 2.072 119 E HA -0.141 4.208 4.350 -0.001 0.000 0.190 119 E C 2.186 178.820 176.600 0.057 0.000 0.982 119 E CA 0.181 56.618 56.400 0.060 0.000 0.803 119 E CB -0.067 29.667 29.700 0.057 0.000 0.755 119 E HN 0.086 nan 8.360 nan 0.000 0.453 120 L N 1.818 123.066 121.223 0.041 0.000 1.971 120 L HA -0.253 4.086 4.340 -0.001 0.000 0.215 120 L C 2.052 178.948 176.870 0.044 0.000 1.072 120 L CA 2.161 57.011 54.840 0.017 0.000 0.758 120 L CB -0.439 41.619 42.059 -0.001 0.000 0.889 120 L HN 0.157 nan 8.230 nan 0.000 0.433 121 E N -0.574 119.657 120.200 0.052 0.000 2.047 121 E HA -0.201 4.149 4.350 -0.001 0.000 0.191 121 E C 2.151 178.847 176.600 0.161 0.000 0.987 121 E CA 1.467 57.922 56.400 0.092 0.000 0.799 121 E CB -0.107 29.574 29.700 -0.031 0.000 0.752 121 E HN 0.472 nan 8.360 nan 0.000 0.449 122 I N 1.095 121.738 120.570 0.121 0.000 2.385 122 I HA -0.122 4.047 4.170 -0.001 0.000 0.244 122 I C 2.100 178.280 176.117 0.105 0.000 1.089 122 I CA 1.253 62.627 61.300 0.123 0.000 1.410 122 I CB -0.665 37.395 38.000 0.100 0.000 1.117 122 I HN 0.020 nan 8.210 nan 0.000 0.429 123 K N 0.050 120.505 120.400 0.093 0.000 2.202 123 K HA 0.055 4.375 4.320 -0.001 0.000 0.201 123 K C 2.011 178.677 176.600 0.111 0.000 1.051 123 K CA 1.079 57.422 56.287 0.092 0.000 0.977 123 K CB -0.073 32.479 32.500 0.086 0.000 0.792 123 K HN 0.216 nan 8.250 nan 0.000 0.469 124 T N 2.149 116.772 114.554 0.116 0.000 2.770 124 T HA 0.017 4.366 4.350 -0.001 0.000 0.258 124 T C 1.710 176.477 174.700 0.110 0.000 1.039 124 T CA 0.834 63.020 62.100 0.143 0.000 1.143 124 T CB -0.055 68.853 68.868 0.067 0.000 0.866 124 T HN 0.057 nan 8.240 nan 0.000 0.428 125 L N 1.152 122.419 121.223 0.073 0.000 2.612 125 L HA 0.274 4.614 4.340 -0.001 0.000 0.230 125 L C 1.543 178.425 176.870 0.019 0.000 1.140 125 L CA -0.259 54.601 54.840 0.033 0.000 0.896 125 L CB -0.895 41.194 42.059 0.051 0.000 1.065 125 L HN 0.413 nan 8.230 nan 0.000 0.447 126 G N 1.335 110.174 108.800 0.064 0.000 2.293 126 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.271 126 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.271 126 G C 1.060 175.999 174.900 0.065 0.000 0.857 126 G CA 0.801 45.947 45.100 0.076 0.000 1.221 126 G HN 0.586 nan 8.290 nan 0.000 0.445 127 S N -0.282 115.476 115.700 0.096 0.000 2.458 127 S HA 0.317 4.787 4.470 -0.001 0.000 0.223 127 S C 1.618 176.357 174.600 0.232 0.000 1.019 127 S CA 0.669 58.926 58.200 0.095 0.000 0.937 127 S CB 0.367 63.631 63.200 0.107 0.000 0.788 127 S HN 1.441 nan 8.310 nan 0.000 0.511 128 G N 1.980 110.894 108.800 0.191 0.000 2.441 128 G HA2 0.321 4.280 3.960 -0.001 0.000 0.243 128 G HA3 0.321 4.280 3.960 -0.001 0.000 0.243 128 G C 0.572 175.553 174.900 0.136 0.000 1.281 128 G CA -0.160 45.029 45.100 0.148 0.000 0.854 128 G HN 0.612 nan 8.290 nan 0.000 0.560 129 E N 0.637 120.870 120.200 0.055 0.000 2.274 129 E HA 0.020 4.369 4.350 -0.001 0.000 0.194 129 E C 0.790 177.392 176.600 0.005 0.000 0.996 129 E CA 0.632 57.019 56.400 -0.021 0.000 0.840 129 E CB 0.340 29.997 29.700 -0.072 0.000 0.772 129 E HN 0.346 nan 8.360 nan 0.000 0.491 130 K N 1.488 121.905 120.400 0.029 0.000 2.581 130 K HA 0.189 4.509 4.320 -0.001 0.000 0.249 130 K C -1.208 175.419 176.600 0.044 0.000 0.966 130 K CA -0.443 55.862 56.287 0.030 0.000 0.811 130 K CB 1.909 34.419 32.500 0.017 0.000 1.223 130 K HN 0.147 nan 8.250 nan 0.000 0.438 131 S N 1.518 117.246 115.700 0.048 0.000 2.652 131 S HA 0.522 4.991 4.470 -0.001 0.000 0.270 131 S C 0.748 175.371 174.600 0.038 0.000 1.243 131 S CA -0.741 57.489 58.200 0.050 0.000 0.999 131 S CB 1.366 64.599 63.200 0.055 0.000 0.973 131 S HN 0.663 nan 8.310 nan 0.000 0.544 132 G N 0.494 109.317 108.800 0.037 0.000 2.683 132 G HA2 0.291 4.250 3.960 -0.001 0.000 0.260 132 G HA3 0.291 4.250 3.960 -0.001 0.000 0.260 132 G C 1.111 176.025 174.900 0.024 0.000 1.238 132 G CA -0.138 44.980 45.100 0.030 0.000 0.934 132 G HN 1.111 nan 8.290 nan 0.000 0.534 133 S N -1.053 114.659 115.700 0.020 0.000 2.399 133 S HA -0.075 4.394 4.470 -0.001 0.000 0.231 133 S C 2.415 177.024 174.600 0.015 0.000 1.022 133 S CA 1.406 59.616 58.200 0.016 0.000 0.983 133 S CB -0.682 62.526 63.200 0.013 0.000 0.803 133 S HN 1.008 nan 8.310 nan 0.000 0.480 134 G N 1.410 110.221 108.800 0.018 0.000 2.516 134 G HA2 0.314 4.273 3.960 -0.001 0.000 0.221 134 G HA3 0.314 4.273 3.960 -0.001 0.000 0.221 134 G C 1.001 175.911 174.900 0.016 0.000 1.107 134 G CA 0.498 45.608 45.100 0.017 0.000 0.747 134 G HN 1.323 nan 8.290 nan 0.000 0.567 135 G N -1.036 107.775 108.800 0.019 0.000 2.484 135 G HA2 0.343 4.303 3.960 -0.001 0.000 0.225 135 G HA3 0.343 4.303 3.960 -0.001 0.000 0.225 135 G C -0.032 174.882 174.900 0.023 0.000 1.250 135 G CA 0.135 45.246 45.100 0.018 0.000 0.926 135 G HN 1.532 nan 8.290 nan 0.000 0.581 136 A N 0.781 123.611 122.820 0.017 0.000 2.483 136 A HA 0.784 5.103 4.320 -0.001 0.000 0.308 136 A C -0.683 176.898 177.584 -0.005 0.000 1.291 136 A CA -0.047 52.002 52.037 0.019 0.000 0.774 136 A CB 1.323 20.342 19.000 0.033 0.000 1.134 136 A HN 0.768 nan 8.150 nan 0.000 0.471 137 P HA 0.014 nan 4.420 nan 0.000 0.236 137 P C 0.662 177.889 177.300 -0.122 0.000 1.177 137 P CA 0.755 63.822 63.100 -0.053 0.000 0.773 137 P CB 0.164 31.846 31.700 -0.029 0.000 0.878 138 T N 1.121 115.631 114.554 -0.074 0.000 2.910 138 T HA 0.264 4.613 4.350 -0.001 0.000 0.293 138 T C -1.566 173.086 174.700 -0.080 0.000 1.015 138 T CA -1.631 60.410 62.100 -0.097 0.000 1.094 138 T CB 0.954 69.844 68.868 0.035 0.000 0.968 138 T HN -0.143 nan 8.240 nan 0.000 0.521 139 P HA 0.165 nan 4.420 nan 0.000 0.217 139 P C -0.121 177.127 177.300 -0.087 0.000 1.150 139 P CA 0.517 63.551 63.100 -0.111 0.000 0.832 139 P CB 0.208 31.828 31.700 -0.133 0.000 0.787 140 I N -2.641 117.915 120.570 -0.023 0.000 2.841 140 I HA 0.601 4.770 4.170 -0.001 0.000 0.298 140 I C -0.045 176.159 176.117 0.144 0.000 1.304 140 I CA -1.076 60.251 61.300 0.046 0.000 1.019 140 I CB 1.757 39.770 38.000 0.021 0.000 1.282 140 I HN -0.113 nan 8.210 nan 0.000 0.432 141 G N 3.929 112.818 108.800 0.148 0.000 2.828 141 G HA2 0.380 4.339 3.960 -0.001 0.000 0.244 141 G HA3 0.380 4.339 3.960 -0.001 0.000 0.244 141 G C 0.357 175.260 174.900 0.005 0.000 1.365 141 G CA -0.161 44.997 45.100 0.096 0.000 1.041 141 G HN 0.676 nan 8.290 nan 0.000 0.560 142 M N -1.017 118.426 119.600 -0.262 0.000 2.279 142 M HA 0.089 4.568 4.480 -0.001 0.000 0.264 142 M C 0.543 176.472 176.300 -0.619 0.000 1.062 142 M CA 1.431 56.374 55.300 -0.596 0.000 1.099 142 M CB -0.192 31.800 32.600 -1.013 0.000 1.394 142 M HN 0.434 nan 8.290 nan 0.000 0.426 143 Y N -0.641 119.691 120.300 0.052 0.000 2.839 143 Y HA 0.551 5.100 4.550 -0.002 0.000 0.361 143 Y C 1.425 177.395 175.900 0.117 0.000 1.008 143 Y CA -0.292 57.842 58.100 0.057 0.000 1.534 143 Y CB -0.855 37.623 38.460 0.030 0.000 1.395 143 Y HN 0.215 nan 8.280 nan 0.000 0.534 144 A N 0.221 123.165 122.820 0.207 0.000 1.898 144 A HA -0.107 4.212 4.320 -0.001 0.000 0.214 144 A C 2.039 179.772 177.584 0.249 0.000 1.183 144 A CA 1.017 53.228 52.037 0.290 0.000 0.622 144 A CB -0.426 18.762 19.000 0.313 0.000 0.824 144 A HN 0.494 nan 8.150 nan 0.000 0.444 145 L N 0.340 121.669 121.223 0.176 0.000 1.990 145 L HA -0.194 4.145 4.340 -0.001 0.000 0.213 145 L C 2.446 179.393 176.870 0.129 0.000 1.072 145 L CA 2.639 57.560 54.840 0.136 0.000 0.755 145 L CB -1.013 41.110 42.059 0.108 0.000 0.889 145 L HN 0.510 nan 8.230 nan 0.000 0.432 146 R N -0.181 120.398 120.500 0.133 0.000 2.081 146 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 146 R C 2.150 178.494 176.300 0.073 0.000 1.131 146 R CA 1.725 57.881 56.100 0.094 0.000 0.960 146 R CB -0.354 30.011 30.300 0.107 0.000 0.856 146 R HN 0.542 nan 8.270 nan 0.000 0.436 147 E N -0.890 119.393 120.200 0.138 0.000 2.038 147 E HA -0.262 4.087 4.350 -0.001 0.000 0.195 147 E C 1.713 178.297 176.600 -0.028 0.000 1.000 147 E CA 1.619 58.116 56.400 0.162 0.000 0.803 147 E CB -0.401 29.522 29.700 0.373 0.000 0.750 147 E HN 0.371 nan 8.360 nan 0.000 0.448 148 Y N 1.657 121.678 120.300 -0.464 0.000 2.053 148 Y HA -0.288 4.262 4.550 0.000 0.000 0.277 148 Y C 2.049 177.690 175.900 -0.432 0.000 1.159 148 Y CA 1.780 59.291 58.100 -0.982 0.000 1.125 148 Y CB -0.533 37.390 38.460 -0.895 0.000 0.969 148 Y HN -0.044 nan 8.280 nan 0.000 0.492 149 L N -0.857 120.158 121.223 -0.347 0.000 2.012 149 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 149 L C 2.847 179.568 176.870 -0.248 0.000 1.073 149 L CA 1.717 56.363 54.840 -0.324 0.000 0.748 149 L CB -1.098 40.895 42.059 -0.111 0.000 0.891 149 L HN 0.261 nan 8.230 nan 0.000 0.431 150 S N -0.290 115.320 115.700 -0.150 0.000 2.359 150 S HA -0.236 4.234 4.470 -0.001 0.000 0.224 150 S C 2.108 176.647 174.600 -0.102 0.000 1.035 150 S CA 1.461 59.606 58.200 -0.091 0.000 1.018 150 S CB -0.150 63.032 63.200 -0.030 0.000 0.876 150 S HN 0.450 nan 8.310 nan 0.000 0.448 151 A N 1.170 123.913 122.820 -0.127 0.000 1.897 151 A HA 0.041 4.360 4.320 -0.001 0.000 0.215 151 A C 2.262 179.769 177.584 -0.129 0.000 1.181 151 A CA 1.297 53.292 52.037 -0.070 0.000 0.620 151 A CB -0.591 18.436 19.000 0.044 0.000 0.821 151 A HN 0.570 nan 8.150 nan 0.000 0.443 152 R N -0.727 119.597 120.500 -0.294 0.000 2.093 152 R HA -0.063 4.277 4.340 -0.001 0.000 0.224 152 R C 2.537 178.730 176.300 -0.178 0.000 1.101 152 R CA 1.314 57.243 56.100 -0.285 0.000 0.979 152 R CB -0.278 29.684 30.300 -0.563 0.000 0.877 152 R HN 0.520 nan 8.270 nan 0.000 0.441 153 S N -0.295 115.297 115.700 -0.180 0.000 2.365 153 S HA -0.169 4.300 4.470 -0.001 0.000 0.225 153 S C 1.716 176.275 174.600 -0.069 0.000 1.039 153 S CA 2.156 60.290 58.200 -0.110 0.000 1.033 153 S CB -0.355 62.786 63.200 -0.099 0.000 0.887 153 S HN 0.439 nan 8.310 nan 0.000 0.447 154 T N 1.289 115.807 114.554 -0.060 0.000 2.685 154 T HA -0.100 4.249 4.350 -0.001 0.000 0.268 154 T C 1.739 176.423 174.700 -0.026 0.000 1.034 154 T CA 1.686 63.766 62.100 -0.034 0.000 1.149 154 T CB -0.450 68.405 68.868 -0.022 0.000 0.860 154 T HN 0.286 nan 8.240 nan 0.000 0.449 155 V N 0.732 120.628 119.914 -0.030 0.000 2.788 155 V HA -0.037 4.082 4.120 -0.001 0.000 0.251 155 V C 2.339 178.425 176.094 -0.013 0.000 1.068 155 V CA 1.260 63.551 62.300 -0.014 0.000 1.090 155 V CB -0.375 31.444 31.823 -0.006 0.000 0.710 155 V HN 0.505 nan 8.190 nan 0.000 0.467 156 E N -0.167 120.016 120.200 -0.029 0.000 2.028 156 E HA -0.208 4.142 4.350 -0.001 0.000 0.191 156 E C 1.999 178.587 176.600 -0.020 0.000 0.988 156 E CA 1.371 57.755 56.400 -0.026 0.000 0.799 156 E CB -0.139 29.535 29.700 -0.043 0.000 0.755 156 E HN 0.512 nan 8.360 nan 0.000 0.447 157 D N 0.639 121.025 120.400 -0.024 0.000 2.149 157 D HA -0.158 4.482 4.640 -0.001 0.000 0.198 157 D C 1.748 178.041 176.300 -0.012 0.000 0.990 157 D CA 1.053 55.043 54.000 -0.018 0.000 0.839 157 D CB 0.062 40.851 40.800 -0.019 0.000 0.948 157 D HN 0.110 nan 8.370 nan 0.000 0.460 158 K N 0.157 120.551 120.400 -0.009 0.000 2.097 158 K HA -0.063 4.257 4.320 -0.001 0.000 0.205 158 K C 2.349 178.949 176.600 -0.001 0.000 1.050 158 K CA 0.505 56.789 56.287 -0.004 0.000 0.938 158 K CB 0.025 32.524 32.500 -0.002 0.000 0.718 158 K HN 0.178 nan 8.250 nan 0.000 0.442 159 L N 0.605 121.828 121.223 0.000 0.000 2.095 159 L HA -0.098 4.241 4.340 -0.001 0.000 0.204 159 L C 2.234 179.104 176.870 -0.000 0.000 1.080 159 L CA 0.783 55.626 54.840 0.004 0.000 0.759 159 L CB -0.191 41.874 42.059 0.011 0.000 0.914 159 L HN 0.138 nan 8.230 nan 0.000 0.439 160 L N -0.740 120.480 121.223 -0.005 0.000 2.217 160 L HA 0.097 4.436 4.340 -0.001 0.000 0.211 160 L C 1.094 177.960 176.870 -0.007 0.000 1.107 160 L CA 0.567 55.403 54.840 -0.008 0.000 0.783 160 L CB -0.632 41.419 42.059 -0.012 0.000 0.919 160 L HN 0.449 nan 8.230 nan 0.000 0.442 173 G N 0.586 109.386 108.800 -0.001 0.000 2.466 173 G HA2 0.485 4.444 3.960 -0.001 0.000 0.279 173 G HA3 0.485 4.444 3.960 -0.001 0.000 0.279 173 G C 0.457 175.358 174.900 0.002 0.000 1.410 173 G CA 0.609 45.709 45.100 0.000 0.000 1.065 173 G HN 1.394 nan 8.290 nan 0.000 0.547 174 S N -1.768 113.935 115.700 0.004 0.000 2.537 174 S HA 0.394 4.863 4.470 -0.001 0.000 0.301 174 S C 0.334 174.938 174.600 0.007 0.000 1.092 174 S CA -0.609 57.594 58.200 0.005 0.000 1.048 174 S CB 1.690 64.894 63.200 0.005 0.000 1.053 174 S HN 0.382 nan 8.310 nan 0.000 0.501 175 Q N 1.845 121.648 119.800 0.006 0.000 2.220 175 Q HA 0.183 4.522 4.340 -0.001 0.000 0.205 175 Q C 0.303 176.308 176.000 0.008 0.000 0.865 175 Q CA 0.029 55.836 55.803 0.007 0.000 0.960 175 Q CB 0.344 29.085 28.738 0.005 0.000 1.097 175 Q HN 0.604 nan 8.270 nan 0.000 0.493 176 S N 3.038 118.742 115.700 0.008 0.000 2.465 176 S HA 0.134 4.603 4.470 -0.001 0.000 0.280 176 S C -1.192 173.414 174.600 0.010 0.000 1.232 176 S CA -1.111 57.094 58.200 0.008 0.000 1.066 176 S CB 0.841 64.046 63.200 0.007 0.000 0.929 176 S HN 0.044 nan 8.310 nan 0.000 0.494 177 P HA -0.028 nan 4.420 nan 0.000 0.219 177 P C 1.242 178.547 177.300 0.009 0.000 1.150 177 P CA 0.839 63.946 63.100 0.011 0.000 0.814 177 P CB -0.023 31.682 31.700 0.008 0.000 0.787 178 S N -0.035 115.669 115.700 0.005 0.000 2.428 178 S HA -0.064 4.405 4.470 -0.001 0.000 0.230 178 S C 1.817 176.419 174.600 0.003 0.000 1.014 178 S CA 0.520 58.721 58.200 0.001 0.000 0.957 178 S CB -0.885 62.315 63.200 0.001 0.000 0.784 178 S HN 0.082 nan 8.310 nan 0.000 0.499 179 L N 1.234 122.462 121.223 0.009 0.000 2.156 179 L HA 0.130 4.469 4.340 -0.001 0.000 0.208 179 L C 1.871 178.754 176.870 0.022 0.000 1.095 179 L CA 1.251 56.099 54.840 0.013 0.000 0.770 179 L CB -0.457 41.610 42.059 0.013 0.000 0.914 179 L HN 0.250 nan 8.230 nan 0.000 0.439 180 L N -1.012 120.228 121.223 0.028 0.000 2.072 180 L HA -0.075 4.264 4.340 -0.001 0.000 0.205 180 L C 2.220 179.112 176.870 0.036 0.000 1.079 180 L CA 1.601 56.474 54.840 0.055 0.000 0.752 180 L CB -0.501 41.595 42.059 0.062 0.000 0.906 180 L HN 0.255 nan 8.230 nan 0.000 0.436 181 L N -0.540 120.680 121.223 -0.005 0.000 2.079 181 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 181 L C 2.571 179.392 176.870 -0.081 0.000 1.081 181 L CA 1.543 56.346 54.840 -0.062 0.000 0.752 181 L CB -0.550 41.483 42.059 -0.043 0.000 0.896 181 L HN 0.425 nan 8.230 nan 0.000 0.433 182 E N 0.218 120.400 120.200 -0.030 0.000 2.153 182 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 182 E C 2.222 178.823 176.600 0.001 0.000 0.988 182 E CA 0.916 57.309 56.400 -0.012 0.000 0.811 182 E CB 0.037 29.742 29.700 0.008 0.000 0.746 182 E HN 0.304 nan 8.360 nan 0.000 0.466 183 L N 1.247 122.481 121.223 0.019 0.000 2.046 183 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 183 L C 2.523 179.406 176.870 0.021 0.000 1.077 183 L CA 1.684 56.567 54.840 0.071 0.000 0.747 183 L CB -0.326 41.831 42.059 0.163 0.000 0.896 183 L HN -0.009 nan 8.230 nan 0.000 0.432 184 R N -1.163 119.173 120.500 -0.274 0.000 2.083 184 R HA -0.245 4.094 4.340 -0.001 0.000 0.237 184 R C 2.373 178.523 176.300 -0.251 0.000 1.137 184 R CA 1.862 57.549 56.100 -0.690 0.000 0.951 184 R CB -0.245 29.505 30.300 -0.917 0.000 0.851 184 R HN 0.372 nan 8.270 nan 0.000 0.434 185 Q N 0.566 120.289 119.800 -0.129 0.000 2.119 185 Q HA -0.055 4.285 4.340 -0.001 0.000 0.201 185 Q C 1.905 177.953 176.000 0.080 0.000 0.972 185 Q CA 1.550 57.334 55.803 -0.032 0.000 0.847 185 Q CB -0.098 28.628 28.738 -0.020 0.000 0.903 185 Q HN 0.459 nan 8.270 nan 0.000 0.433 186 I N 0.469 121.122 120.570 0.139 0.000 2.226 186 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 186 I C 1.468 177.864 176.117 0.465 0.000 1.100 186 I CA 1.274 62.768 61.300 0.323 0.000 1.374 186 I CB -0.324 37.807 38.000 0.219 0.000 1.057 186 I HN 0.206 nan 8.210 nan 0.000 0.413 187 D N 1.175 121.764 120.400 0.315 0.000 2.084 187 D HA -0.154 4.485 4.640 -0.001 0.000 0.194 187 D C 2.267 178.679 176.300 0.188 0.000 0.990 187 D CA 1.695 55.878 54.000 0.305 0.000 0.826 187 D CB -0.342 40.606 40.800 0.247 0.000 0.971 187 D HN 0.335 nan 8.370 nan 0.000 0.453 188 A N 1.550 124.415 122.820 0.075 0.000 1.841 188 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 188 A C 1.881 179.585 177.584 0.199 0.000 1.199 188 A CA 2.145 54.190 52.037 0.014 0.000 0.621 188 A CB -0.781 18.137 19.000 -0.137 0.000 0.835 188 A HN 0.043 nan 8.150 nan 0.000 0.445 189 D N -1.033 119.454 120.400 0.145 0.000 2.190 189 D HA -0.145 4.494 4.640 -0.001 0.000 0.200 189 D C 1.483 177.758 176.300 -0.042 0.000 0.992 189 D CA 1.126 55.154 54.000 0.047 0.000 0.854 189 D CB -0.402 40.388 40.800 -0.017 0.000 0.936 189 D HN 0.502 nan 8.370 nan 0.000 0.462 190 F N -0.125 119.859 119.950 0.058 0.000 2.325 190 F HA -0.041 4.485 4.527 -0.001 0.000 0.299 190 F C 2.315 178.078 175.800 -0.062 0.000 1.090 190 F CA 0.565 58.565 58.000 -0.001 0.000 1.392 190 F CB -0.021 38.975 39.000 -0.007 0.000 1.053 190 F HN -0.088 nan 8.300 nan 0.000 0.521 191 M N -1.016 118.654 119.600 0.116 0.000 2.193 191 M HA -0.066 4.413 4.480 -0.001 0.000 0.265 191 M C 2.293 178.590 176.300 -0.005 0.000 1.071 191 M CA 1.012 56.347 55.300 0.059 0.000 1.140 191 M CB -1.286 31.392 32.600 0.130 0.000 1.369 191 M HN 0.210 nan 8.290 nan 0.000 0.423 192 L N 1.233 122.467 121.223 0.018 0.000 1.990 192 L HA -0.203 4.136 4.340 -0.001 0.000 0.213 192 L C 2.208 178.984 176.870 -0.157 0.000 1.072 192 L CA 2.044 56.802 54.840 -0.136 0.000 0.755 192 L CB -0.710 41.281 42.059 -0.113 0.000 0.889 192 L HN 0.209 nan 8.230 nan 0.000 0.432 193 K N -1.220 119.079 120.400 -0.169 0.000 2.152 193 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 193 K C 1.932 178.392 176.600 -0.233 0.000 1.048 193 K CA 1.446 57.608 56.287 -0.209 0.000 0.933 193 K CB -0.279 32.047 32.500 -0.290 0.000 0.721 193 K HN 0.297 nan 8.250 nan 0.000 0.447 194 V N 1.672 121.441 119.914 -0.241 0.000 2.453 194 V HA -0.204 3.915 4.120 -0.001 0.000 0.247 194 V C 1.905 177.808 176.094 -0.317 0.000 1.048 194 V CA 1.645 63.709 62.300 -0.393 0.000 1.049 194 V CB -0.356 31.262 31.823 -0.340 0.000 0.672 194 V HN 0.321 nan 8.190 nan 0.000 0.457 195 E N 0.217 120.295 120.200 -0.203 0.000 2.058 195 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 195 E C 2.239 178.757 176.600 -0.138 0.000 0.997 195 E CA 1.455 57.762 56.400 -0.156 0.000 0.801 195 E CB -0.234 29.375 29.700 -0.151 0.000 0.746 195 E HN 0.490 nan 8.360 nan 0.000 0.450 196 L N 0.523 121.660 121.223 -0.143 0.000 2.017 196 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 196 L C 2.652 179.480 176.870 -0.069 0.000 1.073 196 L CA 1.072 55.849 54.840 -0.105 0.000 0.745 196 L CB -0.550 41.437 42.059 -0.119 0.000 0.894 196 L HN 0.153 nan 8.230 nan 0.000 0.432 197 A N 0.336 123.085 122.820 -0.118 0.000 1.902 197 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 197 A C 2.425 180.026 177.584 0.028 0.000 1.181 197 A CA 2.216 54.228 52.037 -0.041 0.000 0.623 197 A CB -1.002 17.925 19.000 -0.120 0.000 0.818 197 A HN 0.543 nan 8.150 nan 0.000 0.443 198 T N -2.990 111.512 114.554 -0.087 0.000 2.833 198 T HA -0.125 4.224 4.350 -0.001 0.000 0.269 198 T C 1.778 176.487 174.700 0.014 0.000 1.054 198 T CA 1.999 64.108 62.100 0.015 0.000 1.135 198 T CB -0.888 67.958 68.868 -0.037 0.000 0.869 198 T HN 0.342 nan 8.240 nan 0.000 0.466 199 T N 0.743 115.297 114.554 -0.000 0.000 2.770 199 T HA -0.054 4.295 4.350 -0.001 0.000 0.263 199 T C 1.760 176.479 174.700 0.030 0.000 1.039 199 T CA 1.505 63.608 62.100 0.005 0.000 1.142 199 T CB -0.577 68.290 68.868 -0.002 0.000 0.868 199 T HN 0.603 nan 8.240 nan 0.000 0.435 200 H N 0.975 120.025 119.070 -0.032 0.000 2.319 200 H HA -0.049 4.507 4.556 -0.001 0.000 0.297 200 H C 2.025 177.341 175.328 -0.020 0.000 1.097 200 H CA 1.389 57.424 56.048 -0.022 0.000 1.285 200 H CB -0.564 29.188 29.762 -0.018 0.000 1.368 200 H HN 0.155 nan 8.280 nan 0.000 0.495 201 L N -0.242 120.974 121.223 -0.011 0.000 2.131 201 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 201 L C 2.266 179.051 176.870 -0.142 0.000 1.092 201 L CA 1.639 56.431 54.840 -0.080 0.000 0.759 201 L CB -0.757 41.315 42.059 0.022 0.000 0.903 201 L HN 0.199 nan 8.230 nan 0.000 0.435 202 S N -0.928 114.714 115.700 -0.097 0.000 2.348 202 S HA -0.198 4.271 4.470 -0.001 0.000 0.221 202 S C 1.781 176.313 174.600 -0.112 0.000 1.033 202 S CA 1.815 59.956 58.200 -0.098 0.000 1.010 202 S CB -0.608 62.558 63.200 -0.056 0.000 0.891 202 S HN 0.620 nan 8.310 nan 0.000 0.442 203 T N 2.807 117.289 114.554 -0.121 0.000 2.607 203 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 203 T C 1.879 176.496 174.700 -0.138 0.000 1.049 203 T CA 1.337 63.365 62.100 -0.120 0.000 1.162 203 T CB -0.360 68.424 68.868 -0.140 0.000 0.863 203 T HN 0.161 nan 8.240 nan 0.000 0.424 204 M N 0.800 120.272 119.600 -0.214 0.000 2.073 204 M HA -0.088 4.391 4.480 -0.001 0.000 0.258 204 M C 2.535 178.749 176.300 -0.144 0.000 1.070 204 M CA 1.298 56.491 55.300 -0.179 0.000 1.103 204 M CB -1.395 31.077 32.600 -0.214 0.000 1.321 204 M HN 0.138 nan 8.290 nan 0.000 0.405 205 V N 0.047 119.831 119.914 -0.217 0.000 2.332 205 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 205 V C 2.480 178.542 176.094 -0.054 0.000 1.055 205 V CA 1.759 63.899 62.300 -0.265 0.000 1.038 205 V CB -0.647 30.916 31.823 -0.433 0.000 0.651 205 V HN 0.460 nan 8.190 nan 0.000 0.450 206 R N 0.033 120.506 120.500 -0.044 0.000 2.073 206 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 206 R C 2.463 178.790 176.300 0.045 0.000 1.134 206 R CA 1.465 57.573 56.100 0.013 0.000 0.952 206 R CB -0.692 29.605 30.300 -0.005 0.000 0.850 206 R HN 0.529 nan 8.270 nan 0.000 0.433 207 A N 0.802 123.635 122.820 0.022 0.000 1.940 207 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 207 A C 2.315 179.955 177.584 0.093 0.000 1.176 207 A CA 1.540 53.602 52.037 0.043 0.000 0.631 207 A CB -0.428 18.580 19.000 0.013 0.000 0.814 207 A HN 0.139 nan 8.150 nan 0.000 0.446 208 V N -0.416 119.570 119.914 0.120 0.000 2.719 208 V HA -0.153 3.967 4.120 -0.001 0.000 0.252 208 V C 2.288 178.542 176.094 0.267 0.000 1.065 208 V CA 1.520 63.947 62.300 0.213 0.000 1.086 208 V CB -0.552 31.450 31.823 0.298 0.000 0.700 208 V HN 0.548 nan 8.190 nan 0.000 0.467 209 I N 0.702 121.414 120.570 0.237 0.000 2.233 209 I HA -0.202 3.968 4.170 -0.001 0.000 0.243 209 I C 2.441 178.691 176.117 0.220 0.000 1.093 209 I CA 1.789 63.225 61.300 0.227 0.000 1.380 209 I CB -0.411 37.693 38.000 0.174 0.000 1.067 209 I HN 0.381 nan 8.210 nan 0.000 0.413 210 N N 1.290 120.089 118.700 0.166 0.000 2.025 210 N HA -0.218 4.521 4.740 -0.001 0.000 0.194 210 N C 1.867 177.472 175.510 0.158 0.000 1.044 210 N CA 2.108 55.244 53.050 0.143 0.000 0.851 210 N CB -0.222 38.324 38.487 0.098 0.000 1.036 210 N HN 0.312 nan 8.380 nan 0.000 0.422 211 A N -0.764 122.148 122.820 0.154 0.000 1.908 211 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 211 A C 2.278 179.965 177.584 0.171 0.000 1.181 211 A CA 1.654 53.775 52.037 0.140 0.000 0.627 211 A CB -1.375 17.702 19.000 0.128 0.000 0.818 211 A HN 0.647 nan 8.150 nan 0.000 0.445 212 Y N 0.228 120.608 120.300 0.132 0.000 2.163 212 Y HA -0.116 4.433 4.550 -0.001 0.000 0.288 212 Y C 1.966 178.003 175.900 0.228 0.000 1.136 212 Y CA 1.932 60.127 58.100 0.157 0.000 1.147 212 Y CB -0.169 38.368 38.460 0.129 0.000 0.987 212 Y HN 0.208 nan 8.280 nan 0.000 0.509 213 L N -0.423 121.037 121.223 0.394 0.000 2.156 213 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 213 L C 2.208 179.256 176.870 0.296 0.000 1.095 213 L CA 0.685 55.757 54.840 0.387 0.000 0.770 213 L CB -0.406 41.854 42.059 0.335 0.000 0.914 213 L HN 0.306 nan 8.230 nan 0.000 0.439 214 L N -0.376 120.949 121.223 0.169 0.000 2.275 214 L HA -0.115 4.224 4.340 -0.001 0.000 0.215 214 L C 1.430 178.293 176.870 -0.012 0.000 1.119 214 L CA 0.893 55.782 54.840 0.082 0.000 0.790 214 L CB -0.227 41.867 42.059 0.058 0.000 0.919 214 L HN 0.404 nan 8.230 nan 0.000 0.443 215 N N -1.262 117.409 118.700 -0.048 0.000 2.143 215 N HA -0.026 4.714 4.740 -0.001 0.000 0.222 215 N C 1.449 176.805 175.510 -0.256 0.000 1.264 215 N CA -0.027 52.935 53.050 -0.147 0.000 0.897 215 N CB 0.401 38.836 38.487 -0.087 0.000 1.092 215 N HN 0.476 nan 8.380 nan 0.000 0.516 216 W N 2.182 123.265 121.300 -0.362 0.000 2.350 216 W HA -0.032 4.627 4.660 -0.001 0.000 0.289 216 W C 0.968 177.330 176.519 -0.262 0.000 1.215 216 W CA 0.461 57.504 57.345 -0.504 0.000 1.236 216 W CB -0.566 28.512 29.460 -0.638 0.000 1.130 216 W HN -0.073 nan 8.180 nan 0.000 0.541 217 K N 0.801 120.565 120.400 -1.061 0.000 2.025 217 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 217 K C 2.235 178.586 176.600 -0.415 0.000 1.049 217 K CA 1.532 57.256 56.287 -0.938 0.000 0.933 217 K CB -0.211 31.682 32.500 -1.012 0.000 0.714 217 K HN -0.113 nan 8.250 nan 0.000 0.438 218 K N 1.119 121.321 120.400 -0.329 0.000 2.148 218 K HA -0.051 4.268 4.320 -0.001 0.000 0.204 218 K C 2.158 178.670 176.600 -0.147 0.000 1.050 218 K CA 0.909 57.076 56.287 -0.199 0.000 0.942 218 K CB -0.306 32.095 32.500 -0.165 0.000 0.724 218 K HN 0.180 nan 8.250 nan 0.000 0.446 219 L N 0.696 121.831 121.223 -0.147 0.000 2.042 219 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 219 L C 2.232 179.080 176.870 -0.037 0.000 1.076 219 L CA 0.969 55.757 54.840 -0.086 0.000 0.749 219 L CB -0.378 41.626 42.059 -0.092 0.000 0.893 219 L HN 0.098 nan 8.230 nan 0.000 0.432 220 I N -1.173 119.385 120.570 -0.019 0.000 2.494 220 I HA -0.093 4.076 4.170 -0.001 0.000 0.250 220 I C 0.974 177.083 176.117 -0.013 0.000 1.112 220 I CA 0.886 62.205 61.300 0.031 0.000 1.438 220 I CB -0.452 37.622 38.000 0.124 0.000 1.111 220 I HN 0.230 nan 8.210 nan 0.000 0.431 221 Q N 1.183 120.945 119.800 -0.063 0.000 2.907 221 Q HA 0.268 4.608 4.340 -0.001 0.000 0.262 221 Q C -1.787 174.161 176.000 -0.087 0.000 0.997 221 Q CA -1.657 54.106 55.803 -0.067 0.000 0.797 221 Q CB 1.353 30.049 28.738 -0.071 0.000 1.228 221 Q HN 0.038 nan 8.270 nan 0.000 0.466 222 P HA -0.153 nan 4.420 nan 0.000 0.218 222 P C -0.409 176.848 177.300 -0.071 0.000 1.149 222 P CA 0.927 63.979 63.100 -0.080 0.000 0.817 222 P CB 0.543 32.196 31.700 -0.077 0.000 0.785 223 R N -0.175 120.289 120.500 -0.059 0.000 2.534 223 R HA 0.444 4.783 4.340 -0.001 0.000 0.301 223 R C -0.323 175.948 176.300 -0.048 0.000 0.961 223 R CA -0.377 55.693 56.100 -0.051 0.000 0.871 223 R CB 1.719 31.994 30.300 -0.042 0.000 1.170 223 R HN -0.043 nan 8.270 nan 0.000 0.446 224 T N -0.947 113.580 114.554 -0.046 0.000 2.842 224 T HA 0.562 4.911 4.350 -0.001 0.000 0.308 224 T C 0.129 174.811 174.700 -0.030 0.000 1.041 224 T CA -0.907 61.169 62.100 -0.039 0.000 0.964 224 T CB 1.599 70.442 68.868 -0.043 0.000 0.972 224 T HN 0.668 nan 8.240 nan 0.000 0.460 225 G N 0.786 109.569 108.800 -0.027 0.000 2.990 225 G HA2 0.516 4.475 3.960 -0.001 0.000 0.300 225 G HA3 0.516 4.475 3.960 -0.001 0.000 0.300 225 G C -0.779 174.101 174.900 -0.032 0.000 1.498 225 G CA -0.741 44.343 45.100 -0.028 0.000 1.074 225 G HN 0.726 nan 8.290 nan 0.000 0.542 226 S N 1.975 117.655 115.700 -0.034 0.000 2.423 226 S HA 0.291 4.760 4.470 -0.001 0.000 0.213 226 S C -0.558 173.989 174.600 -0.089 0.000 1.131 226 S CA -0.801 57.359 58.200 -0.068 0.000 1.155 226 S CB 0.254 63.416 63.200 -0.064 0.000 1.202 226 S HN 0.873 nan 8.310 nan 0.000 0.441 227 D N 1.575 121.918 120.400 -0.095 0.000 2.362 227 D HA 0.183 4.822 4.640 -0.001 0.000 0.242 227 D C 0.638 176.826 176.300 -0.187 0.000 1.132 227 D CA -0.085 53.876 54.000 -0.066 0.000 0.907 227 D CB 0.446 41.227 40.800 -0.032 0.000 1.195 227 D HN 0.511 nan 8.370 nan 0.000 0.429 228 H N 1.236 120.300 119.070 -0.010 0.000 2.594 228 H HA 0.140 4.695 4.556 -0.001 0.000 0.279 228 H C 1.140 176.463 175.328 -0.008 0.000 1.042 228 H CA 0.077 56.119 56.048 -0.009 0.000 1.177 228 H CB 0.363 30.120 29.762 -0.009 0.000 1.524 228 H HN 0.489 nan 8.280 nan 0.000 0.537 229 M N 0.340 119.976 119.600 0.060 0.000 2.086 229 M HA -0.051 4.429 4.480 -0.001 0.000 0.261 229 M C 0.658 176.967 176.300 0.015 0.000 1.067 229 M CA 1.165 56.484 55.300 0.032 0.000 1.116 229 M CB 0.094 32.704 32.600 0.015 0.000 1.348 229 M HN -0.145 nan 8.290 nan 0.000 0.407 230 V N 1.499 121.408 119.914 -0.007 0.000 2.311 230 V HA 0.310 4.429 4.120 -0.001 0.000 0.275 230 V C 0.050 176.129 176.094 -0.026 0.000 1.022 230 V CA -0.514 61.777 62.300 -0.015 0.000 0.830 230 V CB 0.703 32.513 31.823 -0.023 0.000 1.012 230 V HN 0.393 nan 8.190 nan 0.000 0.452 231 S N 0.000 115.694 115.700 -0.010 0.000 2.498 231 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 231 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 231 S CB 0.000 63.201 63.200 0.002 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517