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 3guy_1_H DATA FIRST_RESID 1 DATA SEQUENCE LIVITGASSG LGAELAKLYD AEGKATYLTG RSESKLSTVT NCLSNNVGYR DATA SEQUENCE ARDLASHQEV EQLFEQLDSI PSTVVHSAGS GYFGLLQEQD PEQIQTLIEN DATA SEQUENCE NLSSAINVLR ELVKRYKDQP VNVVMIMSTA AQQPKAQEST YCAVKWAVKG DATA SEQUENCE LIESVRLELK GKPMKIIAVY PGGMATEFWX XXXXXXXXXX FMSAEDAALM DATA SEQUENCE IHGALANIGN GYVSDITVNR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.825 176.870 -0.075 0.000 1.165 1 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 1 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 2 I N 5.823 126.339 120.570 -0.090 0.000 2.312 2 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 2 I C 0.028 176.122 176.117 -0.038 0.000 1.008 2 I CA -0.787 60.415 61.300 -0.164 0.000 1.226 2 I CB 1.344 39.105 38.000 -0.398 0.000 1.371 2 I HN 0.271 nan 8.210 nan 0.000 0.468 3 V N 7.692 127.616 119.914 0.017 0.000 2.407 3 V HA 0.448 4.568 4.120 -0.000 0.000 0.278 3 V C 0.326 176.483 176.094 0.105 0.000 1.037 3 V CA -0.431 61.938 62.300 0.115 0.000 0.900 3 V CB 1.642 33.570 31.823 0.175 0.000 0.983 3 V HN 0.442 nan 8.190 nan 0.000 0.459 4 I N 4.542 125.179 120.570 0.111 0.000 2.436 4 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 4 I C 0.380 176.555 176.117 0.097 0.000 1.010 4 I CA -0.354 61.005 61.300 0.099 0.000 1.098 4 I CB 2.196 40.246 38.000 0.083 0.000 1.266 4 I HN 0.692 nan 8.210 nan 0.000 0.434 5 T N 1.230 115.846 114.554 0.102 0.000 2.943 5 T HA 0.587 4.937 4.350 -0.000 0.000 0.284 5 T C 0.908 175.603 174.700 -0.007 0.000 1.015 5 T CA 0.077 62.220 62.100 0.072 0.000 1.042 5 T CB 1.677 70.640 68.868 0.158 0.000 1.055 5 T HN 1.091 nan 8.240 nan 0.000 0.500 6 G N 0.511 109.300 108.800 -0.018 0.000 2.249 6 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.273 6 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.273 6 G C 0.684 175.577 174.900 -0.012 0.000 1.036 6 G CA 0.069 45.151 45.100 -0.030 0.000 0.824 6 G HN 1.543 nan 8.290 nan 0.000 0.504 7 A N -0.574 122.243 122.820 -0.005 0.000 2.275 7 A HA 0.604 4.924 4.320 -0.000 0.000 0.212 7 A C 2.247 179.811 177.584 -0.033 0.000 1.201 7 A CA 1.568 53.599 52.037 -0.010 0.000 0.843 7 A CB -0.096 18.901 19.000 -0.005 0.000 0.873 7 A HN 0.724 nan 8.150 nan 0.000 0.492 8 S N 0.268 115.948 115.700 -0.033 0.000 2.399 8 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 8 S C 1.032 175.609 174.600 -0.037 0.000 1.022 8 S CA 1.152 59.325 58.200 -0.045 0.000 0.983 8 S CB -0.205 62.976 63.200 -0.030 0.000 0.803 8 S HN 0.974 nan 8.310 nan 0.000 0.480 9 S N -2.025 113.662 115.700 -0.022 0.000 2.636 9 S HA 0.668 5.138 4.470 -0.000 0.000 0.268 9 S C 0.111 174.708 174.600 -0.005 0.000 1.159 9 S CA -0.352 57.839 58.200 -0.014 0.000 0.815 9 S CB 1.000 64.195 63.200 -0.008 0.000 1.130 9 S HN 0.939 nan 8.310 nan 0.000 0.471 10 G N 0.927 109.726 108.800 -0.001 0.000 2.528 10 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.262 10 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.262 10 G C 0.501 175.407 174.900 0.010 0.000 1.200 10 G CA 0.328 45.432 45.100 0.007 0.000 0.951 10 G HN 1.579 nan 8.290 nan 0.000 0.566 11 L N 1.927 123.161 121.223 0.018 0.000 2.012 11 L HA 0.170 4.510 4.340 -0.000 0.000 0.210 11 L C 3.109 179.996 176.870 0.028 0.000 1.073 11 L CA 3.538 58.394 54.840 0.025 0.000 0.748 11 L CB -1.278 40.802 42.059 0.034 0.000 0.891 11 L HN 1.154 nan 8.230 nan 0.000 0.431 12 G N -1.450 107.364 108.800 0.024 0.000 2.402 12 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 12 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 12 G C 1.615 176.534 174.900 0.030 0.000 1.162 12 G CA 0.820 45.940 45.100 0.034 0.000 0.777 12 G HN 0.624 nan 8.290 nan 0.000 0.539 13 A N 0.776 123.601 122.820 0.008 0.000 1.908 13 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 13 A C 2.253 179.835 177.584 -0.004 0.000 1.181 13 A CA 1.985 54.018 52.037 -0.006 0.000 0.627 13 A CB -0.303 18.685 19.000 -0.021 0.000 0.818 13 A HN 0.280 nan 8.150 nan 0.000 0.445 14 E N 0.021 120.219 120.200 -0.004 0.000 2.106 14 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 14 E C 2.060 178.637 176.600 -0.038 0.000 0.984 14 E CA 0.752 57.139 56.400 -0.021 0.000 0.806 14 E CB -0.470 29.219 29.700 -0.017 0.000 0.750 14 E HN 0.677 nan 8.360 nan 0.000 0.458 15 L N 0.523 121.746 121.223 -0.000 0.000 2.046 15 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 15 L C 2.523 179.444 176.870 0.085 0.000 1.077 15 L CA 1.213 56.062 54.840 0.016 0.000 0.747 15 L CB -0.531 41.616 42.059 0.148 0.000 0.896 15 L HN 0.071 nan 8.230 nan 0.000 0.432 16 A N 0.227 123.118 122.820 0.117 0.000 1.883 16 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 16 A C 2.288 179.911 177.584 0.064 0.000 1.186 16 A CA 2.018 54.133 52.037 0.130 0.000 0.624 16 A CB -0.406 18.631 19.000 0.061 0.000 0.822 16 A HN 0.331 nan 8.150 nan 0.000 0.444 17 K N -0.379 120.018 120.400 -0.005 0.000 2.097 17 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 17 K C 1.824 178.372 176.600 -0.087 0.000 1.049 17 K CA 1.366 57.631 56.287 -0.037 0.000 0.933 17 K CB -0.360 32.111 32.500 -0.048 0.000 0.717 17 K HN 0.486 nan 8.250 nan 0.000 0.442 18 L N -0.572 120.533 121.223 -0.198 0.000 2.056 18 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 18 L C 2.167 178.789 176.870 -0.414 0.000 1.078 18 L CA 1.225 55.803 54.840 -0.436 0.000 0.749 18 L CB -0.462 41.114 42.059 -0.805 0.000 0.901 18 L HN 0.154 nan 8.230 nan 0.000 0.433 19 Y N 0.073 120.266 120.300 -0.178 0.000 2.200 19 Y HA -0.281 4.269 4.550 -0.000 0.000 0.290 19 Y C 2.411 178.312 175.900 0.002 0.000 1.137 19 Y CA 1.706 59.802 58.100 -0.006 0.000 1.163 19 Y CB -0.521 37.972 38.460 0.056 0.000 0.988 19 Y HN 0.259 nan 8.280 nan 0.000 0.518 20 D N -0.504 119.980 120.400 0.140 0.000 2.117 20 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 20 D C 2.218 178.544 176.300 0.043 0.000 0.987 20 D CA 1.263 55.311 54.000 0.079 0.000 0.829 20 D CB -0.157 40.672 40.800 0.048 0.000 0.961 20 D HN 0.241 nan 8.370 nan 0.000 0.460 21 A N 0.456 123.279 122.820 0.005 0.000 1.902 21 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 21 A C 2.045 179.638 177.584 0.016 0.000 1.181 21 A CA 1.480 53.512 52.037 -0.008 0.000 0.623 21 A CB -0.679 18.293 19.000 -0.045 0.000 0.818 21 A HN 0.326 nan 8.150 nan 0.000 0.443 22 E N -1.680 118.540 120.200 0.034 0.000 2.333 22 E HA 0.045 4.395 4.350 -0.000 0.000 0.198 22 E C 1.206 177.851 176.600 0.075 0.000 1.007 22 E CA 0.476 56.920 56.400 0.074 0.000 0.845 22 E CB -0.226 29.561 29.700 0.144 0.000 0.766 22 E HN 0.826 nan 8.360 nan 0.000 0.507 23 G N 1.420 110.262 108.800 0.070 0.000 2.144 23 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 23 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 23 G C -0.104 174.838 174.900 0.071 0.000 0.988 23 G CA -0.145 44.991 45.100 0.060 0.000 0.659 23 G HN 0.119 nan 8.290 nan 0.000 0.522 24 K N 0.675 121.136 120.400 0.102 0.000 2.172 24 K HA 0.691 5.011 4.320 -0.000 0.000 0.276 24 K C 0.660 177.304 176.600 0.073 0.000 1.013 24 K CA 0.043 56.387 56.287 0.095 0.000 0.913 24 K CB 1.699 34.283 32.500 0.140 0.000 1.055 24 K HN 0.489 nan 8.250 nan 0.000 0.461 25 A N 2.193 125.042 122.820 0.047 0.000 2.488 25 A HA 0.213 4.533 4.320 -0.000 0.000 0.249 25 A C 0.227 177.835 177.584 0.040 0.000 1.083 25 A CA -0.079 51.985 52.037 0.045 0.000 0.768 25 A CB -0.135 18.889 19.000 0.040 0.000 1.017 25 A HN 0.746 nan 8.150 nan 0.000 0.496 26 T N -0.244 114.346 114.554 0.060 0.000 2.908 26 T HA 0.605 4.955 4.350 -0.000 0.000 0.290 26 T C -0.977 173.798 174.700 0.125 0.000 1.034 26 T CA -0.487 61.652 62.100 0.064 0.000 1.010 26 T CB 1.287 70.188 68.868 0.055 0.000 1.068 26 T HN 0.625 nan 8.240 nan 0.000 0.481 27 Y N 1.783 122.087 120.300 0.006 0.000 2.338 27 Y HA 0.640 5.190 4.550 0.000 0.000 0.333 27 Y C -1.409 174.506 175.900 0.025 0.000 0.968 27 Y CA -1.238 56.873 58.100 0.019 0.000 1.123 27 Y CB 1.217 39.673 38.460 -0.007 0.000 1.165 27 Y HN 0.728 nan 8.280 nan 0.000 0.452 28 L N 5.393 126.481 121.223 -0.226 0.000 2.325 28 L HA 0.662 5.002 4.340 -0.000 0.000 0.278 28 L C -0.175 176.646 176.870 -0.080 0.000 1.023 28 L CA -0.760 54.031 54.840 -0.081 0.000 0.811 28 L CB 2.082 44.093 42.059 -0.080 0.000 1.249 28 L HN 0.618 nan 8.230 nan 0.000 0.431 29 T N 0.894 115.458 114.554 0.016 0.000 2.903 29 T HA 0.855 5.205 4.350 -0.000 0.000 0.299 29 T C -0.523 174.193 174.700 0.026 0.000 1.093 29 T CA -0.182 61.940 62.100 0.036 0.000 1.002 29 T CB 2.059 70.970 68.868 0.071 0.000 1.127 29 T HN 0.917 nan 8.240 nan 0.000 0.488 30 G N 1.799 110.615 108.800 0.026 0.000 2.430 30 G HA2 0.330 4.290 3.960 -0.000 0.000 0.300 30 G HA3 0.330 4.290 3.960 -0.000 0.000 0.300 30 G C 0.170 175.082 174.900 0.020 0.000 1.330 30 G CA -0.645 44.465 45.100 0.016 0.000 0.813 30 G HN 0.582 nan 8.290 nan 0.000 0.487 31 R N -0.273 120.236 120.500 0.014 0.000 2.066 31 R HA 0.021 4.361 4.340 -0.000 0.000 0.232 31 R C 1.385 177.693 176.300 0.013 0.000 1.131 31 R CA 1.424 57.533 56.100 0.015 0.000 0.955 31 R CB -0.509 29.799 30.300 0.012 0.000 0.851 31 R HN 0.435 nan 8.270 nan 0.000 0.432 32 S N 0.812 116.515 115.700 0.006 0.000 2.422 32 S HA 0.109 4.579 4.470 -0.000 0.000 0.308 32 S C 0.753 175.356 174.600 0.005 0.000 1.097 32 S CA -0.531 57.671 58.200 0.004 0.000 1.099 32 S CB 1.968 65.165 63.200 -0.005 0.000 0.976 32 S HN 0.182 nan 8.310 nan 0.000 0.471 33 E N 3.557 123.775 120.200 0.030 0.000 2.130 33 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 33 E C 1.896 178.509 176.600 0.021 0.000 0.998 33 E CA 1.855 58.297 56.400 0.069 0.000 0.806 33 E CB -0.145 29.609 29.700 0.090 0.000 0.738 33 E HN 0.710 nan 8.360 nan 0.000 0.459 34 S N -0.401 115.298 115.700 -0.002 0.000 2.362 34 S HA -0.110 4.360 4.470 -0.000 0.000 0.221 34 S C 1.788 176.349 174.600 -0.065 0.000 1.032 34 S CA 1.186 59.373 58.200 -0.022 0.000 0.973 34 S CB -0.105 63.090 63.200 -0.009 0.000 0.849 34 S HN 0.162 nan 8.310 nan 0.000 0.465 35 K N 0.599 120.963 120.400 -0.060 0.000 2.147 35 K HA 0.061 4.381 4.320 -0.000 0.000 0.205 35 K C 2.067 178.582 176.600 -0.142 0.000 1.049 35 K CA 1.307 57.546 56.287 -0.079 0.000 0.936 35 K CB -0.328 32.141 32.500 -0.052 0.000 0.722 35 K HN 0.371 nan 8.250 nan 0.000 0.446 36 L N 0.235 121.349 121.223 -0.182 0.000 2.046 36 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 36 L C 2.590 179.073 176.870 -0.644 0.000 1.077 36 L CA 1.019 55.652 54.840 -0.346 0.000 0.747 36 L CB -0.434 41.456 42.059 -0.283 0.000 0.896 36 L HN 0.213 nan 8.230 nan 0.000 0.432 37 S N -0.810 114.544 115.700 -0.577 0.000 2.359 37 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 37 S C 1.978 176.401 174.600 -0.295 0.000 1.035 37 S CA 2.112 60.010 58.200 -0.504 0.000 1.018 37 S CB -0.220 62.882 63.200 -0.163 0.000 0.876 37 S HN 0.455 nan 8.310 nan 0.000 0.448 38 T N 1.982 116.418 114.554 -0.197 0.000 2.607 38 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 38 T C 1.867 176.488 174.700 -0.132 0.000 1.049 38 T CA 1.803 63.827 62.100 -0.126 0.000 1.162 38 T CB -0.805 68.008 68.868 -0.090 0.000 0.863 38 T HN 0.292 nan 8.240 nan 0.000 0.424 39 V N 1.490 121.310 119.914 -0.157 0.000 2.231 39 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 39 V C 2.819 178.834 176.094 -0.132 0.000 1.054 39 V CA 2.304 64.527 62.300 -0.129 0.000 1.015 39 V CB -1.423 30.323 31.823 -0.128 0.000 0.638 39 V HN 0.521 nan 8.190 nan 0.000 0.444 40 T N 0.402 114.830 114.554 -0.209 0.000 2.737 40 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 40 T C 1.770 176.424 174.700 -0.078 0.000 1.040 40 T CA 1.698 63.703 62.100 -0.158 0.000 1.142 40 T CB -0.463 68.236 68.868 -0.281 0.000 0.861 40 T HN 0.466 nan 8.240 nan 0.000 0.456 41 N N 0.620 119.269 118.700 -0.085 0.000 2.289 41 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 41 N C 1.793 177.285 175.510 -0.029 0.000 1.016 41 N CA 0.778 53.805 53.050 -0.039 0.000 0.872 41 N CB -0.547 37.917 38.487 -0.039 0.000 0.973 41 N HN 0.463 nan 8.380 nan 0.000 0.433 42 C N 0.583 119.860 119.300 -0.039 0.000 2.481 42 C HA 0.172 4.632 4.460 -0.000 0.000 0.275 42 C C 1.202 176.182 174.990 -0.018 0.000 1.419 42 C CA -0.464 58.537 59.018 -0.027 0.000 1.773 42 C CB -1.138 26.582 27.740 -0.032 0.000 1.862 42 C HN 0.227 nan 8.230 nan 0.000 0.530 43 L N 1.423 122.637 121.223 -0.015 0.000 2.307 43 L HA 0.262 4.602 4.340 -0.000 0.000 0.282 43 L C 1.218 178.093 176.870 0.008 0.000 1.051 43 L CA 0.001 54.840 54.840 -0.002 0.000 0.804 43 L CB 1.293 43.352 42.059 0.000 0.000 1.197 43 L HN 0.152 nan 8.230 nan 0.000 0.431 44 S N -0.106 115.602 115.700 0.013 0.000 2.503 44 S HA 0.066 4.536 4.470 -0.000 0.000 0.217 44 S C 0.852 175.466 174.600 0.024 0.000 0.999 44 S CA -0.083 58.127 58.200 0.016 0.000 0.914 44 S CB 0.047 63.255 63.200 0.014 0.000 0.782 44 S HN 0.717 nan 8.310 nan 0.000 0.520 45 N N 1.707 120.425 118.700 0.030 0.000 2.197 45 N HA 0.144 4.884 4.740 -0.000 0.000 0.228 45 N C -0.535 175.001 175.510 0.044 0.000 1.212 45 N CA -0.124 52.947 53.050 0.037 0.000 0.883 45 N CB 0.151 38.663 38.487 0.041 0.000 1.107 45 N HN 0.449 nan 8.380 nan 0.000 0.519 46 N N 1.552 120.278 118.700 0.042 0.000 2.479 46 N HA 0.019 4.759 4.740 -0.000 0.000 0.257 46 N C 0.607 176.153 175.510 0.060 0.000 1.232 46 N CA 0.312 53.391 53.050 0.049 0.000 0.920 46 N CB 1.276 39.787 38.487 0.040 0.000 1.105 46 N HN -0.108 nan 8.380 nan 0.000 0.444 47 V N -0.483 119.479 119.914 0.081 0.000 2.991 47 V HA 0.619 4.739 4.120 -0.000 0.000 0.355 47 V C 0.410 176.593 176.094 0.149 0.000 1.384 47 V CA 0.086 62.447 62.300 0.102 0.000 1.171 47 V CB -0.253 31.633 31.823 0.105 0.000 1.190 47 V HN 0.869 nan 8.190 nan 0.000 0.540 48 G N 0.389 109.213 108.800 0.040 0.000 2.326 48 G HA2 0.413 4.373 3.960 -0.000 0.000 0.413 48 G HA3 0.413 4.373 3.960 -0.000 0.000 0.413 48 G C -1.374 173.182 174.900 -0.573 0.000 1.444 48 G CA -0.107 44.900 45.100 -0.155 0.000 1.002 48 G HN 1.686 nan 8.290 nan 0.000 0.649 49 Y N -3.267 116.627 120.300 -0.676 0.000 2.689 49 Y HA 1.007 5.557 4.550 -0.000 0.000 0.333 49 Y C -0.307 175.359 175.900 -0.390 0.000 1.208 49 Y CA -0.508 57.166 58.100 -0.710 0.000 1.055 49 Y CB 0.643 38.893 38.460 -0.350 0.000 1.304 49 Y HN 1.857 nan 8.280 nan 0.000 0.455 50 R N 0.559 121.019 120.500 -0.067 0.000 2.644 50 R HA 0.812 5.152 4.340 -0.000 0.000 0.257 50 R C -1.501 174.848 176.300 0.081 0.000 1.082 50 R CA -0.635 55.475 56.100 0.016 0.000 0.927 50 R CB 0.493 30.816 30.300 0.039 0.000 1.258 50 R HN 1.852 nan 8.270 nan 0.000 0.459 51 A N 2.447 125.315 122.820 0.081 0.000 2.388 51 A HA 0.824 5.144 4.320 -0.000 0.000 0.257 51 A C -0.183 177.425 177.584 0.040 0.000 1.095 51 A CA -0.294 51.778 52.037 0.058 0.000 0.791 51 A CB 0.447 19.477 19.000 0.051 0.000 1.029 51 A HN 0.663 nan 8.150 nan 0.000 0.489 52 R N 1.169 121.690 120.500 0.035 0.000 2.626 52 R HA 0.285 4.625 4.340 -0.000 0.000 0.274 52 R C -1.937 174.381 176.300 0.030 0.000 1.031 52 R CA -0.760 55.358 56.100 0.029 0.000 0.898 52 R CB 1.824 32.142 30.300 0.030 0.000 1.222 52 R HN 0.829 nan 8.270 nan 0.000 0.455 53 D N 3.441 123.856 120.400 0.024 0.000 2.396 53 D HA 0.169 4.809 4.640 -0.000 0.000 0.225 53 D C 1.067 177.392 176.300 0.042 0.000 1.121 53 D CA -0.229 53.788 54.000 0.029 0.000 0.853 53 D CB 0.916 41.726 40.800 0.017 0.000 1.043 53 D HN 0.441 nan 8.370 nan 0.000 0.500 54 L N 2.742 124.005 121.223 0.067 0.000 2.376 54 L HA -0.054 4.286 4.340 -0.000 0.000 0.219 54 L C 2.223 179.146 176.870 0.089 0.000 1.133 54 L CA 0.523 55.421 54.840 0.097 0.000 0.816 54 L CB -0.193 41.959 42.059 0.156 0.000 0.933 54 L HN 0.385 nan 8.230 nan 0.000 0.449 55 A N -0.774 122.087 122.820 0.068 0.000 2.168 55 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 55 A C 1.475 179.095 177.584 0.061 0.000 1.152 55 A CA 0.694 52.767 52.037 0.061 0.000 0.716 55 A CB -0.194 18.832 19.000 0.043 0.000 0.794 55 A HN 0.297 nan 8.150 nan 0.000 0.465 56 S N 0.145 115.869 115.700 0.041 0.000 2.422 56 S HA 0.265 4.735 4.470 -0.000 0.000 0.298 56 S C 1.308 175.908 174.600 0.001 0.000 1.118 56 S CA -0.137 58.065 58.200 0.004 0.000 1.083 56 S CB 0.089 63.265 63.200 -0.040 0.000 0.971 56 S HN 0.622 nan 8.310 nan 0.000 0.478 57 H N 4.457 123.542 119.070 0.025 0.000 2.421 57 H HA -0.082 4.474 4.556 -0.000 0.000 0.298 57 H C 1.225 176.572 175.328 0.031 0.000 1.087 57 H CA 1.488 57.553 56.048 0.029 0.000 1.330 57 H CB -0.176 29.596 29.762 0.016 0.000 1.388 57 H HN 0.739 nan 8.280 nan 0.000 0.526 58 Q N 0.713 120.156 119.800 -0.596 0.000 2.124 58 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 58 Q C 2.228 178.159 176.000 -0.115 0.000 0.977 58 Q CA 1.242 56.856 55.803 -0.314 0.000 0.850 58 Q CB 0.094 28.645 28.738 -0.312 0.000 0.901 58 Q HN 0.676 nan 8.270 nan 0.000 0.429 59 E N 0.002 120.148 120.200 -0.090 0.000 2.110 59 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 59 E C 2.114 178.714 176.600 -0.000 0.000 0.988 59 E CA 1.082 57.461 56.400 -0.034 0.000 0.804 59 E CB 0.109 29.797 29.700 -0.020 0.000 0.745 59 E HN 0.161 nan 8.360 nan 0.000 0.458 60 V N 1.753 121.691 119.914 0.040 0.000 2.323 60 V HA -0.222 3.898 4.120 -0.000 0.000 0.244 60 V C 2.516 178.712 176.094 0.171 0.000 1.041 60 V CA 1.808 64.174 62.300 0.110 0.000 1.025 60 V CB -0.502 31.421 31.823 0.165 0.000 0.656 60 V HN 0.320 nan 8.190 nan 0.000 0.451 61 E N -0.066 120.219 120.200 0.141 0.000 2.114 61 E HA -0.330 4.020 4.350 -0.000 0.000 0.199 61 E C 2.139 178.790 176.600 0.086 0.000 1.008 61 E CA 1.841 58.316 56.400 0.126 0.000 0.810 61 E CB -0.105 29.649 29.700 0.089 0.000 0.739 61 E HN 0.556 nan 8.360 nan 0.000 0.456 62 Q N 0.226 120.044 119.800 0.029 0.000 2.187 62 Q HA -0.082 4.258 4.340 -0.000 0.000 0.199 62 Q C 2.388 178.362 176.000 -0.043 0.000 0.957 62 Q CA 0.667 56.468 55.803 -0.004 0.000 0.857 62 Q CB -0.327 28.400 28.738 -0.018 0.000 0.929 62 Q HN 0.344 nan 8.270 nan 0.000 0.453 63 L N 0.080 121.249 121.223 -0.089 0.000 1.990 63 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 63 L C 1.929 178.574 176.870 -0.375 0.000 1.072 63 L CA 1.874 56.564 54.840 -0.251 0.000 0.755 63 L CB -0.642 41.192 42.059 -0.376 0.000 0.889 63 L HN 0.015 nan 8.230 nan 0.000 0.432 64 F N -0.253 119.691 119.950 -0.010 0.000 2.187 64 F HA -0.048 4.479 4.527 0.000 0.000 0.295 64 F C 2.538 178.329 175.800 -0.016 0.000 1.091 64 F CA 1.206 59.210 58.000 0.006 0.000 1.308 64 F CB -0.806 38.231 39.000 0.062 0.000 1.030 64 F HN 0.159 nan 8.300 nan 0.000 0.487 65 E N 0.471 120.741 120.200 0.117 0.000 2.097 65 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 65 E C 1.759 178.363 176.600 0.007 0.000 1.000 65 E CA 1.487 57.918 56.400 0.051 0.000 0.804 65 E CB -0.291 29.424 29.700 0.026 0.000 0.740 65 E HN 0.295 nan 8.360 nan 0.000 0.454 66 Q N -0.229 119.546 119.800 -0.041 0.000 2.415 66 Q HA 0.097 4.437 4.340 -0.000 0.000 0.206 66 Q C 0.086 176.010 176.000 -0.127 0.000 0.946 66 Q CA 0.097 55.858 55.803 -0.071 0.000 0.951 66 Q CB 0.153 28.849 28.738 -0.070 0.000 1.026 66 Q HN 0.350 nan 8.270 nan 0.000 0.510 67 L N 2.191 123.332 121.223 -0.138 0.000 2.417 67 L HA -0.001 4.339 4.340 -0.000 0.000 0.268 67 L C 1.626 178.448 176.870 -0.080 0.000 1.158 67 L CA -0.463 54.262 54.840 -0.191 0.000 0.819 67 L CB 0.647 42.618 42.059 -0.147 0.000 1.112 67 L HN 0.134 nan 8.230 nan 0.000 0.458 68 D N 0.517 120.869 120.400 -0.080 0.000 2.084 68 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 68 D C 0.696 176.988 176.300 -0.013 0.000 0.990 68 D CA 1.284 55.266 54.000 -0.031 0.000 0.826 68 D CB -0.014 40.776 40.800 -0.016 0.000 0.971 68 D HN 0.525 nan 8.370 nan 0.000 0.453 69 S N -0.756 114.933 115.700 -0.019 0.000 2.806 69 S HA 0.570 5.040 4.470 -0.000 0.000 0.306 69 S C -0.208 174.378 174.600 -0.024 0.000 1.167 69 S CA -1.070 57.123 58.200 -0.012 0.000 0.847 69 S CB 1.300 64.487 63.200 -0.020 0.000 1.216 69 S HN 0.097 nan 8.310 nan 0.000 0.532 70 I N 2.569 123.109 120.570 -0.050 0.000 2.452 70 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 70 I C -2.259 173.714 176.117 -0.240 0.000 1.079 70 I CA -1.931 59.269 61.300 -0.167 0.000 1.387 70 I CB 0.450 38.376 38.000 -0.124 0.000 1.404 70 I HN 0.432 nan 8.210 nan 0.000 0.522 71 P HA 0.027 nan 4.420 nan 0.000 0.269 71 P C 0.376 177.531 177.300 -0.242 0.000 1.209 71 P CA -0.094 62.853 63.100 -0.255 0.000 0.776 71 P CB 0.711 32.263 31.700 -0.246 0.000 0.876 72 S N -0.062 115.546 115.700 -0.152 0.000 2.475 72 S HA 0.095 4.565 4.470 -0.000 0.000 0.224 72 S C 0.527 175.059 174.600 -0.113 0.000 1.042 72 S CA 0.443 58.569 58.200 -0.124 0.000 0.935 72 S CB -0.278 62.871 63.200 -0.085 0.000 0.801 72 S HN 0.463 nan 8.310 nan 0.000 0.509 73 T N 1.806 116.289 114.554 -0.118 0.000 2.886 73 T HA 0.652 5.002 4.350 -0.000 0.000 0.292 73 T C -1.313 173.346 174.700 -0.067 0.000 1.012 73 T CA -0.564 61.478 62.100 -0.098 0.000 0.982 73 T CB 2.170 70.956 68.868 -0.137 0.000 1.018 73 T HN 0.037 nan 8.240 nan 0.000 0.451 74 V N 3.154 123.062 119.914 -0.010 0.000 2.407 74 V HA 0.448 4.567 4.120 -0.000 0.000 0.291 74 V C -0.318 175.831 176.094 0.093 0.000 1.018 74 V CA -0.796 61.547 62.300 0.071 0.000 0.842 74 V CB 1.692 33.592 31.823 0.129 0.000 0.996 74 V HN 0.757 nan 8.190 nan 0.000 0.426 75 V N 4.227 124.206 119.914 0.108 0.000 2.350 75 V HA 0.318 4.438 4.120 -0.000 0.000 0.276 75 V C -0.251 175.947 176.094 0.174 0.000 1.028 75 V CA -0.598 61.783 62.300 0.135 0.000 0.860 75 V CB 1.013 32.919 31.823 0.138 0.000 0.990 75 V HN 0.924 nan 8.190 nan 0.000 0.453 76 H N 3.791 122.910 119.070 0.082 0.000 2.724 76 H HA 0.397 4.953 4.556 -0.000 0.000 0.278 76 H C 0.874 176.242 175.328 0.065 0.000 1.159 76 H CA 0.031 56.129 56.048 0.082 0.000 1.254 76 H CB 1.078 30.887 29.762 0.079 0.000 1.412 76 H HN 0.660 nan 8.280 nan 0.000 0.488 77 S N 2.852 118.394 115.700 -0.263 0.000 2.650 77 S HA 0.393 4.863 4.470 -0.000 0.000 0.240 77 S C 0.787 175.238 174.600 -0.247 0.000 1.007 77 S CA -0.174 57.908 58.200 -0.197 0.000 0.984 77 S CB 0.177 63.347 63.200 -0.050 0.000 0.910 77 S HN 0.661 nan 8.310 nan 0.000 0.509 78 A N 0.907 123.453 122.820 -0.457 0.000 2.520 78 A HA 0.674 4.994 4.320 -0.000 0.000 0.245 78 A C 0.774 178.272 177.584 -0.144 0.000 1.072 78 A CA 0.428 52.316 52.037 -0.247 0.000 0.761 78 A CB -0.369 18.523 19.000 -0.181 0.000 1.004 78 A HN 1.090 nan 8.150 nan 0.000 0.499 79 G N 0.130 108.916 108.800 -0.023 0.000 2.495 79 G HA2 0.705 4.665 3.960 -0.000 0.000 0.294 79 G HA3 0.705 4.665 3.960 -0.000 0.000 0.294 79 G C -0.822 174.120 174.900 0.071 0.000 1.397 79 G CA 0.207 45.335 45.100 0.047 0.000 0.790 79 G HN 1.924 nan 8.290 nan 0.000 0.486 80 S N -1.716 114.050 115.700 0.110 0.000 2.565 80 S HA 0.831 5.301 4.470 -0.000 0.000 0.269 80 S C -0.206 174.463 174.600 0.115 0.000 1.153 80 S CA -0.136 58.120 58.200 0.094 0.000 0.835 80 S CB 1.515 64.741 63.200 0.044 0.000 1.122 80 S HN 1.961 nan 8.310 nan 0.000 0.462 81 G N -0.044 108.750 108.800 -0.011 0.000 2.389 81 G HA2 0.655 4.615 3.960 -0.000 0.000 0.328 81 G HA3 0.655 4.615 3.960 -0.000 0.000 0.328 81 G C -1.799 172.800 174.900 -0.503 0.000 1.133 81 G CA -0.766 44.086 45.100 -0.413 0.000 0.891 81 G HN 0.956 nan 8.290 nan 0.000 0.485 82 Y N 0.836 120.394 120.300 -1.237 0.000 2.482 82 Y HA 0.657 5.207 4.550 -0.000 0.000 0.334 82 Y C -1.857 173.297 175.900 -1.244 0.000 1.091 82 Y CA -1.395 56.140 58.100 -0.942 0.000 1.027 82 Y CB 1.603 39.799 38.460 -0.440 0.000 1.306 82 Y HN 0.500 nan 8.280 nan 0.000 0.446 83 F N 2.606 121.809 119.950 -1.245 0.000 2.643 83 F HA 0.895 5.422 4.527 -0.000 0.000 0.314 83 F C 0.359 175.224 175.800 -1.558 0.000 1.096 83 F CA -0.645 56.553 58.000 -1.336 0.000 0.953 83 F CB 2.441 40.415 39.000 -1.710 0.000 1.345 83 F HN 0.746 nan 8.300 nan 0.000 0.468 84 G N 0.676 108.969 108.800 -0.845 0.000 2.402 84 G HA2 0.148 4.108 3.960 -0.000 0.000 0.666 84 G HA3 0.148 4.108 3.960 -0.000 0.000 0.666 84 G C -1.524 173.294 174.900 -0.136 0.000 1.402 84 G CA -1.408 43.469 45.100 -0.371 0.000 0.920 84 G HN 0.749 nan 8.290 nan 0.000 0.651 85 L N 1.359 122.583 121.223 0.002 0.000 2.573 85 L HA 0.004 4.344 4.340 -0.000 0.000 0.290 85 L C 2.217 179.081 176.870 -0.011 0.000 1.247 85 L CA -0.490 54.358 54.840 0.013 0.000 0.876 85 L CB 0.219 42.303 42.059 0.041 0.000 1.123 85 L HN 0.685 nan 8.230 nan 0.000 0.505 86 L N 3.172 124.391 121.223 -0.006 0.000 2.012 86 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 86 L C 2.592 179.467 176.870 0.008 0.000 1.073 86 L CA 1.913 56.750 54.840 -0.005 0.000 0.748 86 L CB -0.652 41.402 42.059 -0.008 0.000 0.891 86 L HN 0.807 nan 8.230 nan 0.000 0.431 87 Q N -0.880 118.926 119.800 0.010 0.000 2.242 87 Q HA -0.247 4.093 4.340 -0.000 0.000 0.211 87 Q C 1.217 177.230 176.000 0.022 0.000 0.992 87 Q CA 2.043 57.855 55.803 0.015 0.000 0.889 87 Q CB -0.634 28.113 28.738 0.016 0.000 0.913 87 Q HN 0.599 nan 8.270 nan 0.000 0.422 88 E N 0.345 120.559 120.200 0.024 0.000 2.501 88 E HA 0.117 4.467 4.350 -0.000 0.000 0.201 88 E C -0.132 176.493 176.600 0.041 0.000 1.016 88 E CA -0.035 56.386 56.400 0.033 0.000 0.920 88 E CB 0.479 30.201 29.700 0.037 0.000 1.023 88 E HN 0.491 nan 8.360 nan 0.000 0.474 89 Q N 1.195 121.026 119.800 0.051 0.000 2.230 89 Q HA 0.138 4.478 4.340 -0.000 0.000 0.248 89 Q C -0.476 175.611 176.000 0.145 0.000 0.915 89 Q CA -0.394 55.494 55.803 0.141 0.000 0.900 89 Q CB 1.176 30.015 28.738 0.169 0.000 1.229 89 Q HN -0.087 nan 8.270 nan 0.000 0.439 90 D N 2.532 123.053 120.400 0.200 0.000 2.316 90 D HA 0.128 4.768 4.640 -0.000 0.000 0.245 90 D C -1.893 174.382 176.300 -0.042 0.000 1.171 90 D CA -2.167 51.865 54.000 0.054 0.000 0.856 90 D CB 1.352 42.173 40.800 0.037 0.000 1.090 90 D HN 0.137 nan 8.370 nan 0.000 0.476 91 P HA -0.166 nan 4.420 nan 0.000 0.216 91 P C 0.731 177.976 177.300 -0.092 0.000 1.150 91 P CA 1.270 64.339 63.100 -0.052 0.000 0.843 91 P CB 0.243 31.925 31.700 -0.030 0.000 0.787 92 E N -0.668 119.473 120.200 -0.098 0.000 2.106 92 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 92 E C 2.080 178.565 176.600 -0.193 0.000 0.984 92 E CA 0.790 57.121 56.400 -0.114 0.000 0.806 92 E CB -0.357 29.292 29.700 -0.085 0.000 0.750 92 E HN 0.409 nan 8.360 nan 0.000 0.458 93 Q N 0.265 119.875 119.800 -0.317 0.000 2.172 93 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 93 Q C 2.323 177.964 176.000 -0.597 0.000 0.964 93 Q CA 0.706 56.151 55.803 -0.596 0.000 0.855 93 Q CB 0.043 28.081 28.738 -1.167 0.000 0.918 93 Q HN 0.407 nan 8.270 nan 0.000 0.444 94 I N 0.873 121.204 120.570 -0.398 0.000 2.179 94 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 94 I C 2.614 178.647 176.117 -0.140 0.000 1.088 94 I CA 1.176 62.355 61.300 -0.201 0.000 1.357 94 I CB -0.224 37.724 38.000 -0.086 0.000 1.051 94 I HN 0.167 nan 8.210 nan 0.000 0.409 95 Q N 0.971 120.696 119.800 -0.124 0.000 2.061 95 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 95 Q C 2.103 178.051 176.000 -0.086 0.000 0.984 95 Q CA 2.633 58.385 55.803 -0.085 0.000 0.846 95 Q CB -0.541 28.155 28.738 -0.070 0.000 0.902 95 Q HN 0.382 nan 8.270 nan 0.000 0.421 96 T N 0.874 115.354 114.554 -0.123 0.000 2.720 96 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 96 T C 1.597 176.248 174.700 -0.083 0.000 1.037 96 T CA 1.261 63.298 62.100 -0.103 0.000 1.144 96 T CB -0.426 68.363 68.868 -0.133 0.000 0.864 96 T HN 0.283 nan 8.240 nan 0.000 0.444 97 L N 0.874 122.029 121.223 -0.114 0.000 2.079 97 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 97 L C 2.110 178.969 176.870 -0.018 0.000 1.081 97 L CA 1.523 56.329 54.840 -0.056 0.000 0.752 97 L CB -0.506 41.517 42.059 -0.059 0.000 0.896 97 L HN 0.299 nan 8.230 nan 0.000 0.433 98 I N -0.849 119.704 120.570 -0.029 0.000 2.252 98 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 98 I C 2.332 178.452 176.117 0.006 0.000 1.102 98 I CA 1.355 62.650 61.300 -0.008 0.000 1.385 98 I CB -0.351 37.640 38.000 -0.015 0.000 1.064 98 I HN 0.325 nan 8.210 nan 0.000 0.414 99 E N 0.775 120.974 120.200 -0.002 0.000 2.072 99 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 99 E C 1.899 178.518 176.600 0.032 0.000 0.985 99 E CA 1.106 57.514 56.400 0.013 0.000 0.801 99 E CB -0.068 29.634 29.700 0.002 0.000 0.750 99 E HN 0.404 nan 8.360 nan 0.000 0.452 100 N N 0.420 119.136 118.700 0.026 0.000 2.188 100 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 100 N C 1.278 176.831 175.510 0.072 0.000 1.018 100 N CA 0.880 53.956 53.050 0.043 0.000 0.858 100 N CB -0.038 38.466 38.487 0.029 0.000 0.989 100 N HN 0.196 nan 8.380 nan 0.000 0.426 101 N N -0.307 118.433 118.700 0.065 0.000 2.511 101 N HA 0.017 4.757 4.740 -0.000 0.000 0.190 101 N C 1.553 177.117 175.510 0.089 0.000 1.037 101 N CA 0.176 53.274 53.050 0.080 0.000 0.895 101 N CB -0.037 38.479 38.487 0.049 0.000 1.149 101 N HN 0.070 nan 8.380 nan 0.000 0.437 102 L N 1.389 122.647 121.223 0.057 0.000 2.130 102 L HA 0.190 4.530 4.340 -0.000 0.000 0.200 102 L C 2.107 179.005 176.870 0.046 0.000 1.075 102 L CA 1.555 56.424 54.840 0.048 0.000 0.768 102 L CB -0.788 41.290 42.059 0.032 0.000 0.933 102 L HN -0.062 nan 8.230 nan 0.000 0.451 103 S N -0.364 115.363 115.700 0.044 0.000 2.382 103 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 103 S C 2.088 176.723 174.600 0.058 0.000 1.027 103 S CA 1.353 59.580 58.200 0.044 0.000 0.991 103 S CB -0.560 62.666 63.200 0.042 0.000 0.823 103 S HN 0.751 nan 8.310 nan 0.000 0.469 104 S N 2.666 118.418 115.700 0.087 0.000 2.356 104 S HA -0.065 4.405 4.470 -0.000 0.000 0.223 104 S C 2.091 176.727 174.600 0.059 0.000 1.032 104 S CA 1.034 59.312 58.200 0.130 0.000 1.005 104 S CB -0.744 62.581 63.200 0.208 0.000 0.867 104 S HN 0.501 nan 8.310 nan 0.000 0.449 105 A N 2.036 124.887 122.820 0.053 0.000 1.877 105 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 105 A C 2.290 179.794 177.584 -0.133 0.000 1.186 105 A CA 1.519 53.465 52.037 -0.152 0.000 0.620 105 A CB -0.947 18.063 19.000 0.017 0.000 0.822 105 A HN 0.591 nan 8.150 nan 0.000 0.443 106 I N 0.133 120.679 120.570 -0.041 0.000 2.163 106 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 106 I C 2.274 178.373 176.117 -0.030 0.000 1.085 106 I CA 1.439 62.721 61.300 -0.030 0.000 1.347 106 I CB -0.533 37.463 38.000 -0.008 0.000 1.044 106 I HN 0.339 nan 8.210 nan 0.000 0.408 107 N N 0.614 119.315 118.700 0.000 0.000 2.043 107 N HA -0.147 4.593 4.740 -0.000 0.000 0.193 107 N C 1.932 177.459 175.510 0.030 0.000 1.037 107 N CA 1.339 54.412 53.050 0.038 0.000 0.851 107 N CB -0.729 37.812 38.487 0.090 0.000 1.027 107 N HN 0.156 nan 8.380 nan 0.000 0.422 108 V N 1.432 121.345 119.914 -0.001 0.000 2.287 108 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 108 V C 2.375 178.426 176.094 -0.071 0.000 1.053 108 V CA 1.157 63.469 62.300 0.021 0.000 1.027 108 V CB -0.523 31.245 31.823 -0.091 0.000 0.646 108 V HN 0.189 nan 8.190 nan 0.000 0.447 109 L N 0.229 121.378 121.223 -0.124 0.000 2.056 109 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 109 L C 2.558 179.372 176.870 -0.094 0.000 1.078 109 L CA 2.030 56.806 54.840 -0.106 0.000 0.749 109 L CB -0.911 41.093 42.059 -0.093 0.000 0.901 109 L HN 0.233 nan 8.230 nan 0.000 0.433 110 R N -0.673 119.782 120.500 -0.075 0.000 2.091 110 R HA -0.241 4.099 4.340 -0.000 0.000 0.238 110 R C 2.229 178.467 176.300 -0.104 0.000 1.136 110 R CA 1.801 57.856 56.100 -0.074 0.000 0.959 110 R CB -0.180 30.088 30.300 -0.053 0.000 0.856 110 R HN 0.389 nan 8.270 nan 0.000 0.437 111 E N 0.480 120.619 120.200 -0.102 0.000 2.106 111 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 111 E C 1.969 178.357 176.600 -0.353 0.000 0.984 111 E CA 1.140 57.441 56.400 -0.165 0.000 0.806 111 E CB -0.163 29.507 29.700 -0.051 0.000 0.750 111 E HN 0.388 nan 8.360 nan 0.000 0.458 112 L N -0.639 120.372 121.223 -0.352 0.000 2.017 112 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 112 L C 2.377 179.138 176.870 -0.180 0.000 1.073 112 L CA 1.003 55.666 54.840 -0.294 0.000 0.745 112 L CB -0.489 41.457 42.059 -0.189 0.000 0.894 112 L HN 0.100 nan 8.230 nan 0.000 0.432 113 V N -0.047 119.783 119.914 -0.141 0.000 2.295 113 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 113 V C 2.550 178.561 176.094 -0.138 0.000 1.049 113 V CA 1.926 64.163 62.300 -0.106 0.000 1.024 113 V CB -0.549 31.227 31.823 -0.078 0.000 0.648 113 V HN 0.427 nan 8.190 nan 0.000 0.447 114 K N -0.225 120.074 120.400 -0.168 0.000 2.044 114 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 114 K C 2.364 178.813 176.600 -0.252 0.000 1.049 114 K CA 1.877 58.058 56.287 -0.176 0.000 0.927 114 K CB -0.069 32.337 32.500 -0.157 0.000 0.713 114 K HN 0.378 nan 8.250 nan 0.000 0.443 115 R N -1.757 118.474 120.500 -0.448 0.000 2.128 115 R HA -0.003 4.336 4.340 -0.000 0.000 0.211 115 R C 0.792 176.770 176.300 -0.536 0.000 1.067 115 R CA 0.890 56.578 56.100 -0.687 0.000 1.010 115 R CB 0.310 29.750 30.300 -1.432 0.000 0.922 115 R HN 0.222 nan 8.270 nan 0.000 0.457 116 Y N 0.162 120.389 120.300 -0.121 0.000 2.717 116 Y HA 0.184 4.733 4.550 -0.000 0.000 0.250 116 Y C 1.144 176.989 175.900 -0.092 0.000 1.149 116 Y CA -0.949 57.087 58.100 -0.107 0.000 1.211 116 Y CB 0.128 38.506 38.460 -0.136 0.000 1.289 116 Y HN -0.058 nan 8.280 nan 0.000 0.552 117 K N -0.371 120.040 120.400 0.019 0.000 2.211 117 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 117 K C 0.094 176.693 176.600 -0.002 0.000 1.047 117 K CA 2.028 58.313 56.287 -0.004 0.000 0.935 117 K CB -0.022 32.459 32.500 -0.031 0.000 0.728 117 K HN 0.065 nan 8.250 nan 0.000 0.452 118 D N 0.864 121.268 120.400 0.006 0.000 2.342 118 D HA 0.058 4.698 4.640 -0.000 0.000 0.221 118 D C -0.096 176.209 176.300 0.007 0.000 1.101 118 D CA 0.350 54.350 54.000 0.000 0.000 0.837 118 D CB 0.400 41.197 40.800 -0.004 0.000 0.938 118 D HN 0.270 nan 8.370 nan 0.000 0.508 119 Q N 0.662 120.474 119.800 0.020 0.000 2.348 119 Q HA 0.324 4.664 4.340 -0.000 0.000 0.271 119 Q C -2.454 173.526 176.000 -0.033 0.000 1.067 119 Q CA -2.002 53.801 55.803 0.001 0.000 0.839 119 Q CB 2.179 30.927 28.738 0.016 0.000 1.354 119 Q HN -0.043 nan 8.270 nan 0.000 0.447 120 P HA 0.133 nan 4.420 nan 0.000 0.238 120 P C -0.584 176.664 177.300 -0.087 0.000 1.794 120 P CA -0.051 63.007 63.100 -0.069 0.000 1.088 120 P CB -0.004 31.659 31.700 -0.062 0.000 1.923 121 V N 3.406 123.265 119.914 -0.091 0.000 2.427 121 V HA 0.271 4.391 4.120 -0.000 0.000 0.286 121 V C 0.507 176.549 176.094 -0.087 0.000 1.034 121 V CA -0.627 61.608 62.300 -0.108 0.000 0.893 121 V CB 1.391 33.133 31.823 -0.136 0.000 0.982 121 V HN 0.299 nan 8.190 nan 0.000 0.452 122 N N 3.276 121.931 118.700 -0.074 0.000 2.414 122 N HA 0.338 5.078 4.740 -0.000 0.000 0.256 122 N C -0.671 174.828 175.510 -0.018 0.000 1.029 122 N CA -0.191 52.830 53.050 -0.048 0.000 0.948 122 N CB 1.925 40.398 38.487 -0.023 0.000 1.102 122 N HN 0.412 nan 8.380 nan 0.000 0.496 123 V N 3.160 123.072 119.914 -0.003 0.000 2.318 123 V HA 0.204 4.324 4.120 -0.000 0.000 0.271 123 V C 0.237 176.359 176.094 0.047 0.000 1.030 123 V CA -0.755 61.557 62.300 0.021 0.000 0.844 123 V CB 1.198 33.025 31.823 0.006 0.000 1.015 123 V HN 0.273 nan 8.190 nan 0.000 0.460 124 V N 6.574 126.529 119.914 0.069 0.000 2.368 124 V HA 0.383 4.503 4.120 -0.000 0.000 0.266 124 V C 0.236 176.383 176.094 0.088 0.000 1.045 124 V CA -0.285 62.060 62.300 0.075 0.000 0.899 124 V CB 1.181 33.061 31.823 0.096 0.000 1.006 124 V HN 0.698 nan 8.190 nan 0.000 0.470 125 M N 6.434 126.065 119.600 0.051 0.000 2.047 125 M HA 0.502 4.982 4.480 -0.000 0.000 0.342 125 M C -0.514 175.779 176.300 -0.011 0.000 1.058 125 M CA -0.235 55.105 55.300 0.068 0.000 0.991 125 M CB 1.164 33.785 32.600 0.036 0.000 1.474 125 M HN 0.400 nan 8.290 nan 0.000 0.419 126 I N 4.366 124.949 120.570 0.022 0.000 2.325 126 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 126 I C 0.534 176.638 176.117 -0.023 0.000 1.019 126 I CA 0.027 61.309 61.300 -0.032 0.000 1.302 126 I CB 0.874 38.873 38.000 -0.001 0.000 1.401 126 I HN 0.734 nan 8.210 nan 0.000 0.485 127 M N 3.433 122.986 119.600 -0.078 0.000 2.315 127 M HA 0.427 4.907 4.480 -0.000 0.000 0.212 127 M C 0.164 176.510 176.300 0.076 0.000 1.408 127 M CA -0.229 55.067 55.300 -0.006 0.000 1.875 127 M CB 0.812 33.402 32.600 -0.016 0.000 1.110 127 M HN 0.580 nan 8.290 nan 0.000 0.905 128 S N -1.059 114.745 115.700 0.174 0.000 2.586 128 S HA 0.166 4.636 4.470 -0.000 0.000 0.277 128 S C 0.263 175.038 174.600 0.292 0.000 1.131 128 S CA -0.098 58.240 58.200 0.230 0.000 0.848 128 S CB 0.694 64.031 63.200 0.228 0.000 1.091 128 S HN 0.685 nan 8.310 nan 0.000 0.453 129 T N 0.960 115.666 114.554 0.253 0.000 2.946 129 T HA -0.018 4.332 4.350 -0.000 0.000 0.271 129 T C 1.893 176.694 174.700 0.168 0.000 1.104 129 T CA 1.472 63.674 62.100 0.171 0.000 1.114 129 T CB -0.722 68.231 68.868 0.143 0.000 0.867 129 T HN 1.160 nan 8.240 nan 0.000 0.513 130 A N 1.203 124.167 122.820 0.240 0.000 2.172 130 A HA 0.460 4.780 4.320 -0.000 0.000 0.216 130 A C 2.621 180.381 177.584 0.292 0.000 1.154 130 A CA 1.173 53.379 52.037 0.282 0.000 0.701 130 A CB -0.988 18.215 19.000 0.338 0.000 0.789 130 A HN 0.726 nan 8.150 nan 0.000 0.465 131 A N -0.907 122.002 122.820 0.149 0.000 2.119 131 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 131 A C 1.944 179.250 177.584 -0.464 0.000 1.153 131 A CA 1.169 53.198 52.037 -0.014 0.000 0.692 131 A CB -0.198 18.869 19.000 0.112 0.000 0.799 131 A HN 0.633 nan 8.150 nan 0.000 0.458 132 Q N -0.953 118.681 119.800 -0.277 0.000 2.352 132 Q HA 0.108 4.448 4.340 -0.000 0.000 0.212 132 Q C -0.489 175.390 176.000 -0.201 0.000 0.888 132 Q CA 0.303 55.864 55.803 -0.402 0.000 0.934 132 Q CB 0.467 28.983 28.738 -0.369 0.000 1.093 132 Q HN 0.862 nan 8.270 nan 0.000 0.523 133 Q N 0.354 120.235 119.800 0.135 0.000 2.462 133 Q HA 0.461 4.801 4.340 -0.000 0.000 0.285 133 Q C -2.831 173.507 176.000 0.564 0.000 1.035 133 Q CA -2.229 53.769 55.803 0.325 0.000 0.799 133 Q CB 1.815 30.662 28.738 0.181 0.000 1.452 133 Q HN -0.173 nan 8.270 nan 0.000 0.404 134 P HA 0.267 nan 4.420 nan 0.000 0.279 134 P C -1.334 176.062 177.300 0.161 0.000 1.252 134 P CA -0.451 62.762 63.100 0.188 0.000 0.811 134 P CB 0.882 32.618 31.700 0.060 0.000 1.035 135 K N 0.676 121.150 120.400 0.123 0.000 2.553 135 K HA 0.602 4.922 4.320 -0.000 0.000 0.250 135 K C -0.687 175.973 176.600 0.100 0.000 0.953 135 K CA -0.815 55.551 56.287 0.131 0.000 0.800 135 K CB 2.517 35.128 32.500 0.185 0.000 1.243 135 K HN 0.490 nan 8.250 nan 0.000 0.435 136 A N 2.215 125.087 122.820 0.085 0.000 2.498 136 A HA 0.046 4.366 4.320 -0.000 0.000 0.239 136 A C 0.411 178.054 177.584 0.098 0.000 1.068 136 A CA 0.611 52.691 52.037 0.073 0.000 0.766 136 A CB -0.016 19.023 19.000 0.065 0.000 1.003 136 A HN 0.975 nan 8.150 nan 0.000 0.497 137 Q N -0.641 119.207 119.800 0.080 0.000 2.362 137 Q HA -0.211 4.129 4.340 -0.000 0.000 0.220 137 Q C -0.232 175.792 176.000 0.040 0.000 0.713 137 Q CA 1.889 57.733 55.803 0.068 0.000 1.345 137 Q CB -1.317 27.540 28.738 0.197 0.000 1.570 137 Q HN 0.969 nan 8.270 nan 0.000 0.701 138 E N -0.819 119.446 120.200 0.108 0.000 3.191 138 E HA 0.101 4.450 4.350 -0.000 0.000 0.192 138 E C 0.897 177.572 176.600 0.126 0.000 0.972 138 E CA 0.628 57.149 56.400 0.202 0.000 1.266 138 E CB 0.683 30.625 29.700 0.404 0.000 1.076 138 E HN 0.333 nan 8.360 nan 0.000 0.462 139 S N 0.562 116.282 115.700 0.032 0.000 2.356 139 S HA -0.230 4.240 4.470 -0.000 0.000 0.223 139 S C 2.215 176.794 174.600 -0.036 0.000 1.032 139 S CA 1.996 60.181 58.200 -0.025 0.000 1.005 139 S CB -0.750 62.425 63.200 -0.043 0.000 0.867 139 S HN 0.365 nan 8.310 nan 0.000 0.449 140 T N -2.297 112.254 114.554 -0.006 0.000 2.951 140 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 140 T C 1.663 176.387 174.700 0.040 0.000 1.073 140 T CA 0.917 63.018 62.100 0.002 0.000 1.134 140 T CB -0.746 68.135 68.868 0.020 0.000 0.884 140 T HN 0.480 nan 8.240 nan 0.000 0.479 141 Y N 1.127 121.378 120.300 -0.082 0.000 2.184 141 Y HA 0.039 4.589 4.550 0.000 0.000 0.290 141 Y C 2.643 178.572 175.900 0.049 0.000 1.129 141 Y CA 0.125 58.188 58.100 -0.062 0.000 1.144 141 Y CB -0.847 37.544 38.460 -0.114 0.000 0.995 141 Y HN 0.296 nan 8.280 nan 0.000 0.513 142 C N 0.421 119.774 119.300 0.089 0.000 2.413 142 C HA -0.205 4.255 4.460 -0.000 0.000 0.276 142 C C 3.059 178.008 174.990 -0.069 0.000 1.236 142 C CA 1.333 60.367 59.018 0.027 0.000 1.735 142 C CB -1.757 25.939 27.740 -0.074 0.000 2.031 142 C HN 0.730 nan 8.230 nan 0.000 0.474 143 A N 0.849 123.590 122.820 -0.131 0.000 1.892 143 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 143 A C 2.275 179.864 177.584 0.009 0.000 1.188 143 A CA 2.734 54.708 52.037 -0.106 0.000 0.631 143 A CB -0.882 18.063 19.000 -0.091 0.000 0.822 143 A HN 0.730 nan 8.150 nan 0.000 0.447 144 V N -3.558 116.351 119.914 -0.008 0.000 2.719 144 V HA -0.033 4.087 4.120 -0.000 0.000 0.252 144 V C 1.909 178.011 176.094 0.013 0.000 1.065 144 V CA 1.795 64.097 62.300 0.003 0.000 1.086 144 V CB -0.556 31.259 31.823 -0.013 0.000 0.700 144 V HN 0.273 nan 8.190 nan 0.000 0.467 145 K N -0.323 120.068 120.400 -0.015 0.000 2.076 145 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 145 K C 1.761 178.469 176.600 0.179 0.000 1.051 145 K CA 1.451 57.754 56.287 0.027 0.000 0.949 145 K CB -0.653 31.793 32.500 -0.092 0.000 0.726 145 K HN 0.652 nan 8.250 nan 0.000 0.443 146 W N 1.656 122.938 121.300 -0.029 0.000 2.338 146 W HA -0.138 4.522 4.660 0.000 0.000 0.304 146 W C 2.430 178.954 176.519 0.008 0.000 1.212 146 W CA 1.629 58.975 57.345 0.002 0.000 1.264 146 W CB -0.948 28.511 29.460 -0.002 0.000 1.142 146 W HN 0.134 nan 8.180 nan 0.000 0.512 147 A N -0.256 122.701 122.820 0.228 0.000 1.877 147 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 147 A C 2.094 179.733 177.584 0.091 0.000 1.186 147 A CA 2.371 54.486 52.037 0.130 0.000 0.620 147 A CB -1.135 17.915 19.000 0.083 0.000 0.822 147 A HN 0.078 nan 8.150 nan 0.000 0.443 148 V N 0.258 120.221 119.914 0.082 0.000 2.407 148 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 148 V C 2.518 178.648 176.094 0.061 0.000 1.055 148 V CA 2.342 64.680 62.300 0.062 0.000 1.049 148 V CB -0.670 31.191 31.823 0.063 0.000 0.662 148 V HN 0.659 nan 8.190 nan 0.000 0.455 149 K N 0.303 120.748 120.400 0.075 0.000 2.057 149 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 149 K C 2.190 178.814 176.600 0.040 0.000 1.049 149 K CA 1.636 57.962 56.287 0.065 0.000 0.931 149 K CB -0.583 31.938 32.500 0.035 0.000 0.714 149 K HN 0.502 nan 8.250 nan 0.000 0.440 150 G N 1.583 110.411 108.800 0.046 0.000 2.422 150 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 150 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 150 G C 1.430 176.350 174.900 0.034 0.000 1.146 150 G CA 0.821 45.946 45.100 0.042 0.000 0.769 150 G HN 0.315 nan 8.290 nan 0.000 0.547 151 L N 1.125 122.369 121.223 0.035 0.000 1.994 151 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 151 L C 2.645 179.524 176.870 0.015 0.000 1.071 151 L CA 2.183 57.035 54.840 0.021 0.000 0.745 151 L CB -0.403 41.666 42.059 0.017 0.000 0.892 151 L HN 0.389 nan 8.230 nan 0.000 0.431 152 I N -2.841 117.741 120.570 0.020 0.000 2.439 152 I HA -0.066 4.104 4.170 -0.000 0.000 0.251 152 I C 2.038 178.169 176.117 0.023 0.000 1.139 152 I CA 1.236 62.546 61.300 0.017 0.000 1.438 152 I CB -0.917 37.094 38.000 0.018 0.000 1.085 152 I HN 0.155 nan 8.210 nan 0.000 0.427 153 E N 1.408 121.624 120.200 0.027 0.000 2.150 153 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 153 E C 2.290 178.900 176.600 0.018 0.000 0.985 153 E CA 1.416 57.831 56.400 0.025 0.000 0.814 153 E CB -0.281 29.431 29.700 0.019 0.000 0.752 153 E HN 0.606 nan 8.360 nan 0.000 0.466 154 S N 0.620 116.329 115.700 0.014 0.000 2.357 154 S HA -0.086 4.384 4.470 -0.000 0.000 0.221 154 S C 2.306 176.909 174.600 0.006 0.000 1.031 154 S CA 0.957 59.163 58.200 0.010 0.000 0.982 154 S CB -0.161 63.045 63.200 0.009 0.000 0.853 154 S HN 0.053 nan 8.310 nan 0.000 0.458 155 V N 2.160 122.076 119.914 0.003 0.000 2.407 155 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 155 V C 2.400 178.495 176.094 0.002 0.000 1.055 155 V CA 1.589 63.886 62.300 -0.004 0.000 1.049 155 V CB -0.719 31.097 31.823 -0.011 0.000 0.662 155 V HN 0.349 nan 8.190 nan 0.000 0.455 156 R N -0.241 120.267 120.500 0.013 0.000 2.103 156 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 156 R C 2.293 178.604 176.300 0.018 0.000 1.142 156 R CA 1.656 57.769 56.100 0.022 0.000 0.960 156 R CB -0.506 29.817 30.300 0.038 0.000 0.858 156 R HN 0.444 nan 8.270 nan 0.000 0.439 157 L N 0.447 121.679 121.223 0.014 0.000 2.046 157 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 157 L C 2.124 178.996 176.870 0.004 0.000 1.077 157 L CA 1.496 56.342 54.840 0.010 0.000 0.747 157 L CB -0.463 41.601 42.059 0.008 0.000 0.896 157 L HN 0.253 nan 8.230 nan 0.000 0.432 158 E N 0.106 120.305 120.200 -0.001 0.000 2.268 158 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 158 E C 1.909 178.504 176.600 -0.009 0.000 0.995 158 E CA 0.775 57.171 56.400 -0.007 0.000 0.836 158 E CB -0.015 29.678 29.700 -0.012 0.000 0.763 158 E HN 0.506 nan 8.360 nan 0.000 0.491 159 L N 0.899 122.118 121.223 -0.007 0.000 2.611 159 L HA 0.084 4.424 4.340 -0.000 0.000 0.229 159 L C 0.425 177.291 176.870 -0.007 0.000 1.137 159 L CA -0.102 54.731 54.840 -0.011 0.000 0.901 159 L CB 0.003 42.054 42.059 -0.013 0.000 1.098 159 L HN -0.112 nan 8.230 nan 0.000 0.456 160 K N 0.935 121.335 120.400 -0.000 0.000 2.484 160 K HA 0.111 4.431 4.320 -0.000 0.000 0.280 160 K C 1.180 177.778 176.600 -0.002 0.000 1.013 160 K CA 0.769 57.058 56.287 0.004 0.000 1.029 160 K CB 0.382 32.887 32.500 0.008 0.000 0.902 160 K HN 0.270 nan 8.250 nan 0.000 0.481 161 G N 2.698 111.496 108.800 -0.003 0.000 2.179 161 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 161 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 161 G C -0.232 174.659 174.900 -0.015 0.000 1.010 161 G CA 0.448 45.543 45.100 -0.008 0.000 0.736 161 G HN 0.549 nan 8.290 nan 0.000 0.513 162 K N -0.321 120.067 120.400 -0.021 0.000 2.166 162 K HA 0.490 4.810 4.320 -0.000 0.000 0.245 162 K C -1.339 175.237 176.600 -0.041 0.000 0.967 162 K CA -1.675 54.596 56.287 -0.027 0.000 0.863 162 K CB 2.098 34.583 32.500 -0.024 0.000 1.107 162 K HN -0.062 nan 8.250 nan 0.000 0.436 163 P HA -0.085 nan 4.420 nan 0.000 0.227 163 P C 0.256 177.506 177.300 -0.083 0.000 1.161 163 P CA 0.796 63.858 63.100 -0.062 0.000 0.788 163 P CB 0.303 31.974 31.700 -0.048 0.000 0.822 164 M N 0.646 120.208 119.600 -0.063 0.000 2.228 164 M HA 0.136 4.616 4.480 -0.000 0.000 0.351 164 M C -0.438 175.808 176.300 -0.089 0.000 1.233 164 M CA 0.541 55.801 55.300 -0.067 0.000 1.129 164 M CB 0.361 32.941 32.600 -0.033 0.000 1.604 164 M HN -0.243 nan 8.290 nan 0.000 0.457 165 K N 5.371 125.702 120.400 -0.115 0.000 2.318 165 K HA 0.620 4.940 4.320 -0.000 0.000 0.249 165 K C -1.383 175.194 176.600 -0.038 0.000 0.942 165 K CA -0.708 55.501 56.287 -0.130 0.000 0.808 165 K CB 2.331 34.621 32.500 -0.350 0.000 1.189 165 K HN 0.680 nan 8.250 nan 0.000 0.428 166 I N 3.481 124.069 120.570 0.030 0.000 2.362 166 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 166 I C -0.763 175.427 176.117 0.121 0.000 0.994 166 I CA -0.978 60.355 61.300 0.056 0.000 1.158 166 I CB 1.127 39.151 38.000 0.039 0.000 1.315 166 I HN 0.280 nan 8.210 nan 0.000 0.451 167 I N 5.731 126.362 120.570 0.101 0.000 2.354 167 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 167 I C 0.474 176.602 176.117 0.018 0.000 0.989 167 I CA -1.012 60.353 61.300 0.108 0.000 1.188 167 I CB 1.287 39.361 38.000 0.124 0.000 1.342 167 I HN 0.504 nan 8.210 nan 0.000 0.457 168 A N 6.688 129.493 122.820 -0.025 0.000 2.290 168 A HA 0.777 5.097 4.320 -0.000 0.000 0.310 168 A C -0.549 176.847 177.584 -0.313 0.000 1.202 168 A CA -0.441 51.476 52.037 -0.200 0.000 0.837 168 A CB 0.834 19.740 19.000 -0.156 0.000 1.139 168 A HN 0.451 nan 8.150 nan 0.000 0.509 169 V N 2.897 122.536 119.914 -0.458 0.000 2.531 169 V HA 0.359 4.479 4.120 -0.000 0.000 0.301 169 V C -1.516 174.316 176.094 -0.437 0.000 1.034 169 V CA -0.319 61.801 62.300 -0.299 0.000 0.865 169 V CB 1.259 33.025 31.823 -0.096 0.000 0.995 169 V HN 0.769 nan 8.190 nan 0.000 0.424 170 Y N 5.672 125.997 120.300 0.040 0.000 2.686 170 Y HA 0.492 5.042 4.550 -0.000 0.000 0.331 170 Y C -2.524 173.411 175.900 0.059 0.000 0.996 170 Y CA -2.843 55.283 58.100 0.043 0.000 1.293 170 Y CB 1.410 39.883 38.460 0.022 0.000 1.092 170 Y HN 0.461 nan 8.280 nan 0.000 0.524 171 P HA 0.412 nan 4.420 nan 0.000 0.286 171 P C 0.088 177.492 177.300 0.173 0.000 1.261 171 P CA -0.316 62.872 63.100 0.147 0.000 0.821 171 P CB 1.719 33.488 31.700 0.115 0.000 1.013 172 G N -0.229 108.663 108.800 0.153 0.000 2.563 172 G HA2 0.514 4.474 3.960 -0.000 0.000 0.302 172 G HA3 0.514 4.474 3.960 -0.000 0.000 0.302 172 G C 0.168 175.160 174.900 0.155 0.000 1.301 172 G CA -0.677 44.520 45.100 0.161 0.000 0.965 172 G HN 0.746 nan 8.290 nan 0.000 0.480 173 G N -0.112 108.796 108.800 0.180 0.000 2.176 173 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.252 173 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.252 173 G C 0.452 175.506 174.900 0.256 0.000 1.024 173 G CA 0.695 45.934 45.100 0.232 0.000 0.755 173 G HN 0.645 nan 8.290 nan 0.000 0.507 174 M N -0.390 119.289 119.600 0.131 0.000 2.359 174 M HA 0.551 5.031 4.480 -0.000 0.000 0.322 174 M C 1.780 177.922 176.300 -0.264 0.000 1.166 174 M CA 0.099 55.410 55.300 0.020 0.000 1.067 174 M CB 1.297 33.921 32.600 0.040 0.000 1.523 174 M HN 0.272 nan 8.290 nan 0.000 0.467 175 A N 0.417 122.948 122.820 -0.482 0.000 2.015 175 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 175 A C 1.987 179.410 177.584 -0.268 0.000 1.163 175 A CA 1.957 53.518 52.037 -0.794 0.000 0.646 175 A CB -1.106 17.534 19.000 -0.600 0.000 0.806 175 A HN 0.964 nan 8.150 nan 0.000 0.448 176 T N -1.690 112.799 114.554 -0.109 0.000 3.098 176 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 176 T C 0.826 175.568 174.700 0.070 0.000 1.145 176 T CA 1.458 63.565 62.100 0.011 0.000 1.092 176 T CB -0.369 68.526 68.868 0.045 0.000 0.908 176 T HN 0.674 nan 8.240 nan 0.000 0.526 177 E N -0.170 120.041 120.200 0.018 0.000 2.624 177 E HA 0.260 4.610 4.350 -0.000 0.000 0.210 177 E C -0.567 175.907 176.600 -0.210 0.000 0.997 177 E CA -0.690 55.706 56.400 -0.008 0.000 0.999 177 E CB 0.241 30.004 29.700 0.106 0.000 1.040 177 E HN 0.488 nan 8.360 nan 0.000 0.469 178 F N 2.627 122.383 119.950 -0.322 0.000 2.438 178 F HA 0.320 4.847 4.527 -0.000 0.000 0.356 178 F C -0.321 175.352 175.800 -0.211 0.000 1.099 178 F CA -0.837 56.990 58.000 -0.287 0.000 1.185 178 F CB 0.409 39.160 39.000 -0.415 0.000 1.115 178 F HN 0.055 nan 8.300 nan 0.000 0.526 192 M N 2.889 122.608 119.600 0.199 0.000 2.188 192 M HA 0.368 4.848 4.480 -0.000 0.000 0.354 192 M C 0.044 176.409 176.300 0.108 0.000 1.342 192 M CA -0.089 55.280 55.300 0.114 0.000 1.117 192 M CB 0.776 33.435 32.600 0.098 0.000 1.670 192 M HN 0.678 nan 8.290 nan 0.000 0.466 193 S N 4.152 119.895 115.700 0.073 0.000 2.603 193 S HA 0.439 4.909 4.470 -0.000 0.000 0.268 193 S C 1.030 175.653 174.600 0.038 0.000 1.317 193 S CA -0.361 57.870 58.200 0.051 0.000 1.012 193 S CB 1.354 64.575 63.200 0.035 0.000 0.926 193 S HN 0.839 nan 8.310 nan 0.000 0.539 194 A N 0.657 123.493 122.820 0.027 0.000 1.972 194 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 194 A C 2.112 179.705 177.584 0.014 0.000 1.169 194 A CA 1.648 53.699 52.037 0.022 0.000 0.635 194 A CB -1.035 17.974 19.000 0.015 0.000 0.810 194 A HN 0.999 nan 8.150 nan 0.000 0.446 195 E N -0.361 119.844 120.200 0.008 0.000 2.077 195 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 195 E C 1.146 177.746 176.600 -0.000 0.000 0.989 195 E CA 1.416 57.813 56.400 -0.004 0.000 0.800 195 E CB -0.070 29.626 29.700 -0.007 0.000 0.746 195 E HN 0.559 nan 8.360 nan 0.000 0.452 196 D N -0.067 120.340 120.400 0.012 0.000 2.137 196 D HA -0.051 4.589 4.640 -0.000 0.000 0.202 196 D C 1.831 178.145 176.300 0.023 0.000 0.970 196 D CA 1.093 55.102 54.000 0.015 0.000 0.837 196 D CB -0.332 40.480 40.800 0.020 0.000 0.981 196 D HN 0.231 nan 8.370 nan 0.000 0.475 197 A N 1.427 124.266 122.820 0.032 0.000 1.892 197 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 197 A C 2.332 179.938 177.584 0.036 0.000 1.188 197 A CA 2.669 54.730 52.037 0.040 0.000 0.631 197 A CB -0.850 18.179 19.000 0.048 0.000 0.822 197 A HN 0.250 nan 8.150 nan 0.000 0.447 198 A N -0.853 121.981 122.820 0.023 0.000 1.933 198 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 198 A C 2.223 179.816 177.584 0.015 0.000 1.175 198 A CA 1.468 53.513 52.037 0.014 0.000 0.628 198 A CB -0.536 18.455 19.000 -0.015 0.000 0.814 198 A HN 0.491 nan 8.150 nan 0.000 0.444 199 L N -1.154 120.073 121.223 0.006 0.000 2.017 199 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 199 L C 2.898 179.798 176.870 0.050 0.000 1.073 199 L CA 1.683 56.533 54.840 0.017 0.000 0.745 199 L CB -0.274 41.788 42.059 0.004 0.000 0.894 199 L HN 0.437 nan 8.230 nan 0.000 0.432 200 M N -1.033 118.590 119.600 0.037 0.000 2.132 200 M HA -0.221 4.259 4.480 -0.000 0.000 0.263 200 M C 2.228 178.550 176.300 0.037 0.000 1.065 200 M CA 1.742 57.063 55.300 0.035 0.000 1.122 200 M CB -0.309 32.310 32.600 0.032 0.000 1.365 200 M HN 0.213 nan 8.290 nan 0.000 0.411 201 I N -0.814 119.784 120.570 0.047 0.000 2.179 201 I HA -0.344 3.826 4.170 -0.000 0.000 0.242 201 I C 2.728 178.869 176.117 0.040 0.000 1.088 201 I CA 1.347 62.676 61.300 0.048 0.000 1.357 201 I CB -0.744 37.292 38.000 0.059 0.000 1.051 201 I HN 0.393 nan 8.210 nan 0.000 0.409 202 H N 0.986 120.019 119.070 -0.061 0.000 2.352 202 H HA -0.148 4.408 4.556 0.000 0.000 0.299 202 H C 2.155 177.435 175.328 -0.080 0.000 1.097 202 H CA 1.920 57.888 56.048 -0.133 0.000 1.311 202 H CB -0.058 29.553 29.762 -0.251 0.000 1.377 202 H HN 0.369 nan 8.280 nan 0.000 0.504 203 G N -0.263 108.511 108.800 -0.044 0.000 2.403 203 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 203 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 203 G C 1.861 176.716 174.900 -0.075 0.000 1.154 203 G CA 0.662 45.722 45.100 -0.068 0.000 0.784 203 G HN 0.531 nan 8.290 nan 0.000 0.538 204 A N -0.088 122.708 122.820 -0.041 0.000 2.067 204 A HA 0.376 4.696 4.320 -0.000 0.000 0.217 204 A C 1.223 178.794 177.584 -0.022 0.000 1.156 204 A CA -0.010 52.014 52.037 -0.021 0.000 0.683 204 A CB -0.152 18.848 19.000 0.001 0.000 0.808 204 A HN 0.291 nan 8.150 nan 0.000 0.455 205 L N 1.161 122.362 121.223 -0.037 0.000 2.407 205 L HA 0.430 4.770 4.340 -0.000 0.000 0.282 205 L C 0.176 177.041 176.870 -0.009 0.000 1.110 205 L CA -0.294 54.546 54.840 -0.000 0.000 0.863 205 L CB 0.617 42.693 42.059 0.029 0.000 1.207 205 L HN 0.321 nan 8.230 nan 0.000 0.454 206 A N 4.828 127.666 122.820 0.029 0.000 2.449 206 A HA 0.599 4.919 4.320 -0.000 0.000 0.302 206 A C -0.943 176.691 177.584 0.083 0.000 1.048 206 A CA -0.738 51.318 52.037 0.032 0.000 0.708 206 A CB 1.355 20.363 19.000 0.012 0.000 1.274 206 A HN 0.684 nan 8.150 nan 0.000 0.410 207 N N 1.614 120.357 118.700 0.071 0.000 2.442 207 N HA 0.601 5.341 4.740 -0.000 0.000 0.274 207 N C -1.638 173.904 175.510 0.052 0.000 1.002 207 N CA -0.188 52.913 53.050 0.085 0.000 0.910 207 N CB 1.542 40.059 38.487 0.050 0.000 1.244 207 N HN 0.544 nan 8.380 nan 0.000 0.492 208 I N 1.354 121.958 120.570 0.057 0.000 2.610 208 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 208 I C 0.813 176.953 176.117 0.038 0.000 1.163 208 I CA -0.434 60.888 61.300 0.036 0.000 1.044 208 I CB 1.789 39.805 38.000 0.027 0.000 1.251 208 I HN 0.699 nan 8.210 nan 0.000 0.424 209 G N 6.064 114.881 108.800 0.028 0.000 2.574 209 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.282 209 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.282 209 G C 0.251 175.172 174.900 0.035 0.000 1.257 209 G CA 0.212 45.327 45.100 0.026 0.000 0.956 209 G HN 0.699 nan 8.290 nan 0.000 0.560 210 N N 2.478 121.200 118.700 0.036 0.000 2.416 210 N HA 0.370 5.110 4.740 -0.000 0.000 0.215 210 N C 0.617 176.176 175.510 0.081 0.000 1.208 210 N CA 1.131 54.208 53.050 0.046 0.000 0.834 210 N CB 0.189 38.698 38.487 0.035 0.000 1.072 210 N HN 1.017 nan 8.380 nan 0.000 0.472 211 G N -0.318 108.541 108.800 0.099 0.000 2.642 211 G HA2 0.628 4.588 3.960 -0.000 0.000 0.293 211 G HA3 0.628 4.588 3.960 -0.000 0.000 0.293 211 G C -1.640 173.401 174.900 0.234 0.000 1.341 211 G CA -0.741 44.449 45.100 0.150 0.000 0.916 211 G HN 0.193 nan 8.290 nan 0.000 0.474 212 Y N -1.972 118.330 120.300 0.002 0.000 2.638 212 Y HA 0.691 5.241 4.550 -0.000 0.000 0.335 212 Y C -1.126 174.777 175.900 0.005 0.000 1.155 212 Y CA -1.584 56.518 58.100 0.003 0.000 1.046 212 Y CB 1.459 39.921 38.460 0.003 0.000 1.303 212 Y HN 0.420 nan 8.280 nan 0.000 0.460 213 V N 3.173 123.064 119.914 -0.039 0.000 2.408 213 V HA 0.131 4.251 4.120 -0.000 0.000 0.267 213 V C 0.677 176.667 176.094 -0.173 0.000 1.047 213 V CA 0.735 62.957 62.300 -0.130 0.000 0.937 213 V CB 0.609 32.415 31.823 -0.029 0.000 0.999 213 V HN 0.990 nan 8.190 nan 0.000 0.472 214 S N 2.676 118.162 115.700 -0.355 0.000 2.483 214 S HA 0.181 4.651 4.470 -0.000 0.000 0.221 214 S C 0.133 174.709 174.600 -0.040 0.000 1.030 214 S CA -0.193 57.847 58.200 -0.267 0.000 0.925 214 S CB 0.200 63.129 63.200 -0.452 0.000 0.795 214 S HN 0.746 nan 8.310 nan 0.000 0.511 215 D N 0.329 120.710 120.400 -0.031 0.000 2.964 215 D HA 0.617 5.257 4.640 -0.000 0.000 0.234 215 D C -1.398 174.943 176.300 0.068 0.000 1.223 215 D CA -0.358 53.677 54.000 0.059 0.000 0.889 215 D CB 2.331 43.202 40.800 0.119 0.000 1.609 215 D HN 0.347 nan 8.370 nan 0.000 0.523 216 I N 0.601 121.235 120.570 0.106 0.000 2.607 216 I HA 0.520 4.690 4.170 -0.000 0.000 0.290 216 I C -1.548 174.673 176.117 0.174 0.000 1.129 216 I CA -0.249 61.109 61.300 0.097 0.000 1.042 216 I CB 1.899 39.930 38.000 0.052 0.000 1.242 216 I HN 0.288 nan 8.210 nan 0.000 0.421 217 T N 6.574 121.218 114.554 0.151 0.000 2.792 217 T HA 0.549 4.899 4.350 -0.000 0.000 0.280 217 T C -0.717 174.044 174.700 0.101 0.000 0.990 217 T CA -0.416 61.780 62.100 0.161 0.000 0.960 217 T CB 1.819 70.757 68.868 0.117 0.000 0.939 217 T HN 0.327 nan 8.240 nan 0.000 0.439 218 V N 4.248 124.226 119.914 0.106 0.000 2.487 218 V HA 0.527 4.647 4.120 -0.000 0.000 0.298 218 V C -0.381 175.766 176.094 0.089 0.000 1.028 218 V CA -0.803 61.545 62.300 0.081 0.000 0.860 218 V CB 1.918 33.784 31.823 0.072 0.000 0.991 218 V HN 0.860 nan 8.190 nan 0.000 0.427 219 N N 2.213 120.957 118.700 0.073 0.000 2.405 219 N HA 0.590 5.330 4.740 -0.000 0.000 0.285 219 N C -0.425 175.123 175.510 0.065 0.000 1.262 219 N CA -0.969 52.126 53.050 0.076 0.000 0.773 219 N CB 2.053 40.578 38.487 0.064 0.000 1.490 219 N HN 0.612 nan 8.380 nan 0.000 0.486 220 R N 0.000 120.542 120.500 0.071 0.000 2.786 220 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 220 R CA 0.000 56.131 56.100 0.052 0.000 0.921 220 R CB 0.000 30.338 30.300 0.063 0.000 0.687 220 R HN 0.000 nan 8.270 nan 0.000 0.535