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 3hjz_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXKSILEQLS SXTVVVADTG DLDSIKKFQP RDATTNPSLI LAAAKNPDYV DATA SEQUENCE KLIDKAIESS ENTLPNGFSE IELIKETVDQ VSVFFGKEIL KIISGRVSTE DATA SEQUENCE VDARLSFDTE ATVKKARKLI NLYKNFGIEK ERILIKIAAT WEGIKAAEIL DATA SEQUENCE EKEGIKCNLT LLFNFCQAVT CANANITLIS PFVGRILDWH KAKTGKTSFI DATA SEQUENCE GAEDPGVISV TQIYKYFKEK GFKTEVXGAS FRNLDEIKEL AGCDLLTIAP DATA SEQUENCE KFLEELKREK GVLIRKLDAS TKINNSIDYK FEEKDFRLSX LEDQXASEKL DATA SEQUENCE SEGITGFSKA IEELEELLIE RLSEXKNHKL ISA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.937 3.960 -0.039 0.000 0.244 0 G C 0.000 174.903 174.900 0.004 0.000 0.946 0 G CA 0.000 45.102 45.100 0.004 0.000 0.502 3 S N 2.286 117.986 115.700 0.000 0.000 2.580 3 S HA 0.165 4.612 4.470 -0.039 0.000 0.266 3 S C 1.602 176.197 174.600 -0.008 0.000 1.354 3 S CA -0.676 57.523 58.200 -0.002 0.000 1.008 3 S CB 0.480 63.681 63.200 0.003 0.000 0.898 3 S HN 0.452 nan 8.310 nan 0.000 0.555 4 I N 0.660 121.221 120.570 -0.014 0.000 2.208 4 I HA -0.127 4.020 4.170 -0.039 0.000 0.245 4 I C 2.319 178.421 176.117 -0.025 0.000 1.097 4 I CA 1.136 62.421 61.300 -0.025 0.000 1.363 4 I CB -1.731 36.247 38.000 -0.037 0.000 1.051 4 I HN 0.706 nan 8.210 nan 0.000 0.413 5 L N 1.078 122.291 121.223 -0.016 0.000 2.042 5 L HA -0.211 4.105 4.340 -0.039 0.000 0.210 5 L C 2.549 179.416 176.870 -0.006 0.000 1.076 5 L CA 1.972 56.805 54.840 -0.011 0.000 0.749 5 L CB -0.747 41.314 42.059 0.003 0.000 0.893 5 L HN 0.311 nan 8.230 nan 0.000 0.432 6 E N -1.211 118.988 120.200 -0.002 0.000 2.072 6 E HA -0.261 4.066 4.350 -0.039 0.000 0.191 6 E C 2.095 178.694 176.600 -0.003 0.000 0.985 6 E CA 1.212 57.613 56.400 0.002 0.000 0.801 6 E CB -0.103 29.600 29.700 0.004 0.000 0.750 6 E HN 0.682 nan 8.360 nan 0.000 0.452 7 Q N 0.217 120.012 119.800 -0.008 0.000 2.030 7 Q HA -0.204 4.113 4.340 -0.039 0.000 0.204 7 Q C 2.384 178.374 176.000 -0.016 0.000 0.986 7 Q CA 1.555 57.351 55.803 -0.012 0.000 0.843 7 Q CB -0.240 28.488 28.738 -0.017 0.000 0.904 7 Q HN 0.276 nan 8.270 nan 0.000 0.420 8 L N 0.463 121.671 121.223 -0.025 0.000 2.042 8 L HA -0.185 4.131 4.340 -0.039 0.000 0.210 8 L C 2.066 178.926 176.870 -0.017 0.000 1.076 8 L CA 1.877 56.698 54.840 -0.032 0.000 0.749 8 L CB -0.534 41.496 42.059 -0.048 0.000 0.893 8 L HN 0.017 nan 8.230 nan 0.000 0.432 9 S N -0.800 114.896 115.700 -0.006 0.000 2.447 9 S HA -0.039 4.407 4.470 -0.039 0.000 0.233 9 S C 1.118 175.724 174.600 0.010 0.000 1.006 9 S CA 0.636 58.840 58.200 0.006 0.000 0.957 9 S CB -0.538 62.668 63.200 0.011 0.000 0.773 9 S HN 0.787 nan 8.310 nan 0.000 0.507 13 V N 3.391 123.334 119.914 0.048 0.000 2.403 13 V HA 0.186 4.283 4.120 -0.039 0.000 0.265 13 V C 0.506 176.629 176.094 0.048 0.000 1.034 13 V CA -0.189 62.139 62.300 0.048 0.000 1.036 13 V CB 0.365 32.221 31.823 0.054 0.000 1.032 13 V HN 0.679 nan 8.190 nan 0.000 0.478 14 V N 6.543 126.480 119.914 0.039 0.000 2.465 14 V HA 0.395 4.492 4.120 -0.039 0.000 0.279 14 V C 0.058 176.180 176.094 0.047 0.000 1.045 14 V CA -0.288 62.035 62.300 0.038 0.000 0.938 14 V CB 1.730 33.566 31.823 0.022 0.000 0.986 14 V HN 0.607 nan 8.190 nan 0.000 0.467 15 V N 4.005 123.952 119.914 0.056 0.000 2.483 15 V HA 0.636 4.732 4.120 -0.039 0.000 0.297 15 V C 0.389 176.508 176.094 0.042 0.000 1.027 15 V CA -0.903 61.431 62.300 0.056 0.000 0.855 15 V CB 1.647 33.509 31.823 0.066 0.000 0.995 15 V HN 0.985 nan 8.190 nan 0.000 0.424 16 A N 2.869 125.702 122.820 0.022 0.000 2.520 16 A HA 0.249 4.545 4.320 -0.039 0.000 0.245 16 A C 0.242 177.807 177.584 -0.033 0.000 1.072 16 A CA 0.089 52.095 52.037 -0.052 0.000 0.761 16 A CB 0.016 18.960 19.000 -0.093 0.000 1.004 16 A HN 0.845 nan 8.150 nan 0.000 0.499 17 D N 1.965 122.329 120.400 -0.061 0.000 2.339 17 D HA 0.347 4.964 4.640 -0.039 0.000 0.256 17 D C 0.152 176.415 176.300 -0.060 0.000 1.214 17 D CA 0.704 54.683 54.000 -0.035 0.000 0.877 17 D CB 0.574 41.357 40.800 -0.027 0.000 1.111 17 D HN 0.647 nan 8.370 nan 0.000 0.478 18 T N -0.173 114.378 114.554 -0.006 0.000 2.893 18 T HA 0.658 4.985 4.350 -0.039 0.000 0.291 18 T C 0.628 175.338 174.700 0.017 0.000 1.028 18 T CA -0.938 61.179 62.100 0.029 0.000 0.995 18 T CB 1.857 70.778 68.868 0.087 0.000 1.051 18 T HN 0.156 nan 8.240 nan 0.000 0.470 19 G N 1.165 109.977 108.800 0.019 0.000 3.528 19 G HA2 0.492 4.428 3.960 -0.039 0.000 0.266 19 G HA3 0.492 4.428 3.960 -0.039 0.000 0.266 19 G C -0.493 174.406 174.900 -0.000 0.000 1.004 19 G CA -0.203 44.897 45.100 -0.001 0.000 0.853 19 G HN 1.068 nan 8.290 nan 0.000 0.501 20 D N -1.796 118.618 120.400 0.023 0.000 2.622 20 D HA 0.284 4.901 4.640 -0.039 0.000 0.255 20 D C 0.668 176.979 176.300 0.019 0.000 1.246 20 D CA -0.863 53.145 54.000 0.013 0.000 0.795 20 D CB 0.763 41.588 40.800 0.042 0.000 1.369 20 D HN -0.217 nan 8.370 nan 0.000 0.425 21 L N 0.694 121.891 121.223 -0.045 0.000 2.083 21 L HA -0.014 4.303 4.340 -0.039 0.000 0.209 21 L C 1.296 178.178 176.870 0.021 0.000 1.083 21 L CA 1.862 56.636 54.840 -0.110 0.000 0.752 21 L CB -0.959 40.789 42.059 -0.518 0.000 0.899 21 L HN 0.547 nan 8.230 nan 0.000 0.433 22 D N -1.168 119.311 120.400 0.131 0.000 2.123 22 D HA -0.146 4.471 4.640 -0.039 0.000 0.196 22 D C 2.259 178.607 176.300 0.080 0.000 0.992 22 D CA 1.510 55.601 54.000 0.152 0.000 0.833 22 D CB 0.024 40.924 40.800 0.166 0.000 0.954 22 D HN 0.268 nan 8.370 nan 0.000 0.455 23 S N 0.113 115.885 115.700 0.119 0.000 2.402 23 S HA -0.042 4.404 4.470 -0.039 0.000 0.229 23 S C 2.193 176.927 174.600 0.224 0.000 1.021 23 S CA 0.338 58.669 58.200 0.218 0.000 0.974 23 S CB -0.016 63.359 63.200 0.293 0.000 0.800 23 S HN 0.281 nan 8.310 nan 0.000 0.484 24 I N 1.404 122.055 120.570 0.135 0.000 2.179 24 I HA -0.210 3.937 4.170 -0.039 0.000 0.242 24 I C 2.403 178.563 176.117 0.071 0.000 1.088 24 I CA 1.216 62.582 61.300 0.109 0.000 1.357 24 I CB -0.284 37.754 38.000 0.064 0.000 1.051 24 I HN 0.202 nan 8.210 nan 0.000 0.409 25 K N 0.839 121.263 120.400 0.040 0.000 2.057 25 K HA -0.240 4.056 4.320 -0.039 0.000 0.207 25 K C 2.196 178.765 176.600 -0.051 0.000 1.049 25 K CA 1.521 57.815 56.287 0.012 0.000 0.931 25 K CB -0.141 32.380 32.500 0.034 0.000 0.714 25 K HN 0.216 nan 8.250 nan 0.000 0.440 26 K N 0.249 120.564 120.400 -0.142 0.000 2.025 26 K HA -0.110 4.187 4.320 -0.039 0.000 0.207 26 K C 1.644 177.976 176.600 -0.447 0.000 1.049 26 K CA 1.440 57.498 56.287 -0.382 0.000 0.933 26 K CB -0.018 32.084 32.500 -0.663 0.000 0.714 26 K HN -0.009 nan 8.250 nan 0.000 0.438 27 F N 1.186 121.151 119.950 0.025 0.000 2.664 27 F HA 0.177 4.684 4.527 -0.032 0.000 0.296 27 F C 0.248 176.062 175.800 0.024 0.000 1.125 27 F CA 0.256 58.270 58.000 0.023 0.000 1.444 27 F CB -0.108 38.905 39.000 0.023 0.000 1.114 27 F HN 0.091 nan 8.300 nan 0.000 0.576 28 Q N 0.861 120.745 119.800 0.140 0.000 2.443 28 Q HA -0.176 4.141 4.340 -0.039 0.000 0.337 28 Q C -2.309 173.754 176.000 0.106 0.000 1.401 28 Q CA -0.335 55.526 55.803 0.095 0.000 0.943 28 Q CB -1.596 27.177 28.738 0.058 0.000 1.177 28 Q HN 0.209 nan 8.270 nan 0.000 0.394 29 P HA -0.049 nan 4.420 nan 0.000 0.272 29 P C 0.268 177.607 177.300 0.066 0.000 1.223 29 P CA 0.029 63.184 63.100 0.092 0.000 0.784 29 P CB 0.760 32.513 31.700 0.088 0.000 0.923 30 R N 1.143 121.677 120.500 0.056 0.000 2.081 30 R HA -0.061 4.256 4.340 -0.039 0.000 0.235 30 R C 0.058 176.381 176.300 0.038 0.000 1.131 30 R CA 1.520 57.646 56.100 0.043 0.000 0.960 30 R CB 0.020 30.344 30.300 0.040 0.000 0.856 30 R HN 0.485 nan 8.270 nan 0.000 0.436 31 D N -1.407 119.018 120.400 0.042 0.000 2.419 31 D HA 0.619 5.236 4.640 -0.039 0.000 0.234 31 D C -1.102 175.223 176.300 0.042 0.000 1.014 31 D CA -0.093 53.928 54.000 0.035 0.000 0.919 31 D CB 2.103 42.924 40.800 0.034 0.000 1.366 31 D HN 0.337 nan 8.370 nan 0.000 0.490 32 A N 0.052 122.894 122.820 0.036 0.000 2.524 32 A HA 0.811 5.108 4.320 -0.039 0.000 0.303 32 A C -1.234 176.371 177.584 0.034 0.000 1.195 32 A CA -0.544 51.517 52.037 0.040 0.000 0.651 32 A CB 1.573 20.602 19.000 0.047 0.000 1.323 32 A HN 0.341 nan 8.150 nan 0.000 0.479 33 T N 0.740 115.313 114.554 0.032 0.000 2.921 33 T HA 0.575 4.901 4.350 -0.039 0.000 0.297 33 T C -0.761 173.956 174.700 0.028 0.000 1.013 33 T CA -0.129 61.984 62.100 0.022 0.000 0.990 33 T CB 1.528 70.397 68.868 0.002 0.000 1.023 33 T HN 0.821 nan 8.240 nan 0.000 0.447 34 T N 4.030 118.614 114.554 0.051 0.000 2.744 34 T HA 0.611 4.938 4.350 -0.039 0.000 0.291 34 T C -0.535 174.157 174.700 -0.012 0.000 0.957 34 T CA -0.605 61.527 62.100 0.054 0.000 1.002 34 T CB -0.298 68.662 68.868 0.152 0.000 0.919 34 T HN 0.782 nan 8.240 nan 0.000 0.468 35 N N 4.092 122.752 118.700 -0.067 0.000 2.825 35 N HA 0.471 5.188 4.740 -0.039 0.000 0.253 35 N C -2.746 172.684 175.510 -0.133 0.000 1.426 35 N CA -1.929 51.050 53.050 -0.118 0.000 0.851 35 N CB 0.695 39.073 38.487 -0.181 0.000 1.470 35 N HN 0.095 nan 8.380 nan 0.000 0.517 36 P HA -0.135 nan 4.420 nan 0.000 0.216 36 P C 0.923 178.150 177.300 -0.123 0.000 1.154 36 P CA 1.952 64.981 63.100 -0.118 0.000 0.865 36 P CB 0.155 31.807 31.700 -0.080 0.000 0.789 37 S N -0.729 114.909 115.700 -0.105 0.000 2.368 37 S HA -0.138 4.309 4.470 -0.039 0.000 0.225 37 S C 1.836 176.373 174.600 -0.105 0.000 1.030 37 S CA 0.943 59.094 58.200 -0.082 0.000 0.999 37 S CB -1.168 62.000 63.200 -0.052 0.000 0.844 37 S HN 0.128 nan 8.310 nan 0.000 0.459 38 L N 1.432 122.577 121.223 -0.129 0.000 2.046 38 L HA -0.066 4.250 4.340 -0.039 0.000 0.208 38 L C 1.951 178.650 176.870 -0.284 0.000 1.077 38 L CA 1.519 56.267 54.840 -0.154 0.000 0.747 38 L CB -0.282 41.702 42.059 -0.125 0.000 0.896 38 L HN 0.267 nan 8.230 nan 0.000 0.432 39 I N -0.681 119.651 120.570 -0.397 0.000 2.315 39 I HA -0.289 3.857 4.170 -0.039 0.000 0.248 39 I C 2.353 178.271 176.117 -0.332 0.000 1.117 39 I CA 1.072 62.000 61.300 -0.620 0.000 1.404 39 I CB -0.310 37.315 38.000 -0.624 0.000 1.071 39 I HN 0.266 nan 8.210 nan 0.000 0.419 40 L N 0.764 121.872 121.223 -0.192 0.000 2.042 40 L HA -0.231 4.086 4.340 -0.039 0.000 0.210 40 L C 2.909 179.739 176.870 -0.067 0.000 1.076 40 L CA 1.504 56.283 54.840 -0.102 0.000 0.749 40 L CB -0.789 41.230 42.059 -0.066 0.000 0.893 40 L HN 0.250 nan 8.230 nan 0.000 0.432 41 A N 0.035 122.814 122.820 -0.068 0.000 1.883 41 A HA -0.231 4.066 4.320 -0.039 0.000 0.217 41 A C 2.508 180.107 177.584 0.026 0.000 1.186 41 A CA 1.980 54.007 52.037 -0.018 0.000 0.624 41 A CB -0.828 18.163 19.000 -0.015 0.000 0.822 41 A HN 0.422 nan 8.150 nan 0.000 0.444 42 A N -0.387 122.427 122.820 -0.010 0.000 2.015 42 A HA 0.229 4.526 4.320 -0.039 0.000 0.219 42 A C 2.395 180.078 177.584 0.166 0.000 1.163 42 A CA 1.733 53.859 52.037 0.149 0.000 0.646 42 A CB -0.867 18.151 19.000 0.031 0.000 0.806 42 A HN 1.126 nan 8.150 nan 0.000 0.448 43 A N -0.222 122.627 122.820 0.048 0.000 2.076 43 A HA -0.124 4.173 4.320 -0.039 0.000 0.220 43 A C 1.847 179.465 177.584 0.057 0.000 1.160 43 A CA 1.570 53.639 52.037 0.053 0.000 0.653 43 A CB -0.241 18.764 19.000 0.007 0.000 0.801 43 A HN 0.349 nan 8.150 nan 0.000 0.455 44 K N 0.197 120.631 120.400 0.057 0.000 2.459 44 K HA 0.031 4.328 4.320 -0.039 0.000 0.193 44 K C 0.201 176.826 176.600 0.041 0.000 1.030 44 K CA 0.008 56.321 56.287 0.043 0.000 1.026 44 K CB -0.227 32.295 32.500 0.037 0.000 0.809 44 K HN 0.467 nan 8.250 nan 0.000 0.504 45 N N 1.994 120.735 118.700 0.067 0.000 2.424 45 N HA 0.102 4.818 4.740 -0.039 0.000 0.271 45 N C -2.030 173.457 175.510 -0.038 0.000 0.985 45 N CA -1.797 51.256 53.050 0.005 0.000 0.921 45 N CB 1.950 40.460 38.487 0.039 0.000 1.149 45 N HN -0.190 nan 8.380 nan 0.000 0.492 46 P HA -0.094 nan 4.420 nan 0.000 0.222 46 P C 0.599 177.844 177.300 -0.092 0.000 1.147 46 P CA 0.849 63.911 63.100 -0.065 0.000 0.790 46 P CB 0.622 32.284 31.700 -0.064 0.000 0.780 47 D N -0.449 119.831 120.400 -0.200 0.000 2.107 47 D HA -0.151 4.465 4.640 -0.039 0.000 0.204 47 D C 1.818 178.080 176.300 -0.062 0.000 0.978 47 D CA 1.187 55.057 54.000 -0.216 0.000 0.852 47 D CB -0.712 39.825 40.800 -0.439 0.000 1.008 47 D HN 0.018 nan 8.370 nan 0.000 0.458 48 Y N 0.425 120.771 120.300 0.076 0.000 2.293 48 Y HA 0.002 4.528 4.550 -0.039 0.000 0.291 48 Y C 2.480 178.501 175.900 0.203 0.000 1.137 48 Y CA 0.190 58.381 58.100 0.152 0.000 1.202 48 Y CB -1.170 37.452 38.460 0.270 0.000 0.990 48 Y HN -0.081 nan 8.280 nan 0.000 0.537 49 V N 0.767 120.835 119.914 0.257 0.000 2.568 49 V HA -0.316 3.781 4.120 -0.039 0.000 0.253 49 V C 2.015 178.193 176.094 0.140 0.000 1.072 49 V CA 1.922 64.331 62.300 0.183 0.000 1.084 49 V CB -0.329 31.551 31.823 0.094 0.000 0.676 49 V HN 0.410 nan 8.190 nan 0.000 0.469 50 K N -0.644 119.815 120.400 0.100 0.000 2.147 50 K HA -0.168 4.129 4.320 -0.039 0.000 0.205 50 K C 1.948 178.596 176.600 0.081 0.000 1.049 50 K CA 1.566 57.888 56.287 0.058 0.000 0.936 50 K CB -0.266 32.247 32.500 0.021 0.000 0.722 50 K HN 0.411 nan 8.250 nan 0.000 0.446 51 L N 1.393 122.683 121.223 0.111 0.000 2.156 51 L HA -0.055 4.262 4.340 -0.039 0.000 0.208 51 L C 1.814 178.807 176.870 0.205 0.000 1.095 51 L CA 1.253 56.144 54.840 0.085 0.000 0.770 51 L CB -0.115 41.845 42.059 -0.165 0.000 0.914 51 L HN 0.097 nan 8.230 nan 0.000 0.439 52 I N -0.352 120.391 120.570 0.288 0.000 2.127 52 I HA -0.305 3.842 4.170 -0.039 0.000 0.241 52 I C 1.973 178.141 176.117 0.084 0.000 1.075 52 I CA 1.514 62.941 61.300 0.213 0.000 1.334 52 I CB -0.630 37.476 38.000 0.177 0.000 1.040 52 I HN 0.234 nan 8.210 nan 0.000 0.405 53 D N 0.805 121.251 120.400 0.075 0.000 2.149 53 D HA -0.211 4.406 4.640 -0.039 0.000 0.198 53 D C 2.033 178.358 176.300 0.041 0.000 0.990 53 D CA 1.171 55.195 54.000 0.040 0.000 0.839 53 D CB -0.255 40.561 40.800 0.027 0.000 0.948 53 D HN 0.125 nan 8.370 nan 0.000 0.460 54 K N 1.041 121.488 120.400 0.079 0.000 2.057 54 K HA -0.038 4.258 4.320 -0.039 0.000 0.207 54 K C 1.826 178.502 176.600 0.127 0.000 1.049 54 K CA 1.392 57.756 56.287 0.129 0.000 0.931 54 K CB -0.486 32.121 32.500 0.178 0.000 0.714 54 K HN 0.039 nan 8.250 nan 0.000 0.440 55 A N 0.456 123.238 122.820 -0.063 0.000 1.933 55 A HA -0.101 4.196 4.320 -0.039 0.000 0.218 55 A C 2.210 179.643 177.584 -0.251 0.000 1.175 55 A CA 1.619 53.338 52.037 -0.529 0.000 0.628 55 A CB -0.615 17.959 19.000 -0.710 0.000 0.814 55 A HN 0.342 nan 8.150 nan 0.000 0.444 56 I N -0.562 119.937 120.570 -0.118 0.000 2.142 56 I HA -0.272 3.875 4.170 -0.039 0.000 0.240 56 I C 2.528 178.617 176.117 -0.046 0.000 1.078 56 I CA 1.723 62.980 61.300 -0.072 0.000 1.343 56 I CB -0.506 37.480 38.000 -0.024 0.000 1.046 56 I HN 0.406 nan 8.210 nan 0.000 0.405 57 E N 0.227 120.424 120.200 -0.006 0.000 2.070 57 E HA -0.273 4.054 4.350 -0.039 0.000 0.197 57 E C 2.274 178.882 176.600 0.012 0.000 1.004 57 E CA 1.826 58.237 56.400 0.019 0.000 0.805 57 E CB -0.192 29.532 29.700 0.039 0.000 0.744 57 E HN 0.333 nan 8.360 nan 0.000 0.451 58 S N -0.053 115.665 115.700 0.029 0.000 2.382 58 S HA -0.150 4.296 4.470 -0.039 0.000 0.228 58 S C 2.087 176.683 174.600 -0.007 0.000 1.027 58 S CA 1.547 59.786 58.200 0.065 0.000 0.991 58 S CB -0.092 63.240 63.200 0.219 0.000 0.823 58 S HN 0.118 nan 8.310 nan 0.000 0.469 59 S N 1.037 116.683 115.700 -0.089 0.000 2.383 59 S HA -0.022 4.425 4.470 -0.039 0.000 0.227 59 S C 1.748 176.183 174.600 -0.275 0.000 1.026 59 S CA 0.995 59.096 58.200 -0.165 0.000 0.981 59 S CB -0.369 62.715 63.200 -0.192 0.000 0.818 59 S HN 0.616 nan 8.310 nan 0.000 0.472 60 E N 1.302 121.364 120.200 -0.230 0.000 2.085 60 E HA -0.212 4.115 4.350 -0.039 0.000 0.194 60 E C 1.938 178.470 176.600 -0.113 0.000 0.994 60 E CA 1.285 57.540 56.400 -0.241 0.000 0.801 60 E CB -0.219 29.493 29.700 0.019 0.000 0.743 60 E HN 0.490 nan 8.360 nan 0.000 0.453 61 N N -0.166 118.512 118.700 -0.037 0.000 2.244 61 N HA -0.107 4.610 4.740 -0.039 0.000 0.183 61 N C 1.559 177.065 175.510 -0.007 0.000 1.016 61 N CA 1.639 54.696 53.050 0.012 0.000 0.866 61 N CB 0.059 38.565 38.487 0.031 0.000 0.980 61 N HN -0.070 nan 8.380 nan 0.000 0.430 62 T N 0.297 114.818 114.554 -0.055 0.000 2.896 62 T HA 0.131 4.458 4.350 -0.039 0.000 0.263 62 T C 0.614 175.278 174.700 -0.060 0.000 1.050 62 T CA 0.298 62.373 62.100 -0.040 0.000 1.140 62 T CB 0.007 68.852 68.868 -0.040 0.000 0.877 62 T HN 0.090 nan 8.240 nan 0.000 0.457 63 L N 1.869 123.000 121.223 -0.153 0.000 2.436 63 L HA 0.287 4.604 4.340 -0.039 0.000 0.265 63 L C -2.081 174.825 176.870 0.059 0.000 1.168 63 L CA -2.168 52.597 54.840 -0.124 0.000 0.815 63 L CB -0.165 41.650 42.059 -0.407 0.000 1.109 63 L HN -0.038 nan 8.230 nan 0.000 0.462 64 P HA -0.023 nan 4.420 nan 0.000 0.265 64 P C -0.829 176.612 177.300 0.234 0.000 1.187 64 P CA -0.106 63.075 63.100 0.135 0.000 0.766 64 P CB 0.218 31.978 31.700 0.100 0.000 0.820 65 N N 1.674 120.468 118.700 0.158 0.000 2.353 65 N HA 0.132 4.849 4.740 -0.039 0.000 0.248 65 N C 1.512 177.059 175.510 0.061 0.000 1.240 65 N CA 1.712 54.831 53.050 0.116 0.000 0.862 65 N CB -0.092 38.428 38.487 0.055 0.000 1.086 65 N HN 0.757 nan 8.380 nan 0.000 0.453 66 G N 0.943 109.707 108.800 -0.060 0.000 2.157 66 G HA2 -0.263 3.674 3.960 -0.039 0.000 0.248 66 G HA3 -0.263 3.674 3.960 -0.039 0.000 0.248 66 G C 0.162 174.998 174.900 -0.106 0.000 0.979 66 G CA 0.230 45.263 45.100 -0.112 0.000 0.650 66 G HN 0.650 nan 8.290 nan 0.000 0.529 67 F N 2.180 122.133 119.950 0.006 0.000 2.595 67 F HA 0.595 5.099 4.527 -0.039 0.000 0.359 67 F C 0.840 176.643 175.800 0.005 0.000 1.147 67 F CA -0.640 57.363 58.000 0.005 0.000 1.341 67 F CB 0.159 39.162 39.000 0.005 0.000 1.104 67 F HN 0.469 nan 8.300 nan 0.000 0.603 68 S N 1.065 116.870 115.700 0.176 0.000 2.669 68 S HA 0.182 4.628 4.470 -0.039 0.000 0.270 68 S C 0.911 175.653 174.600 0.238 0.000 1.225 68 S CA -0.141 58.124 58.200 0.108 0.000 0.991 68 S CB 1.422 64.667 63.200 0.074 0.000 0.987 68 S HN 0.930 nan 8.310 nan 0.000 0.552 69 E N -0.114 120.168 120.200 0.137 0.000 2.110 69 E HA -0.158 4.169 4.350 -0.039 0.000 0.193 69 E C 1.532 178.200 176.600 0.112 0.000 0.988 69 E CA 1.118 57.603 56.400 0.143 0.000 0.804 69 E CB -0.141 29.606 29.700 0.079 0.000 0.745 69 E HN 0.670 nan 8.360 nan 0.000 0.458 70 I N 1.675 122.295 120.570 0.084 0.000 2.163 70 I HA -0.266 3.881 4.170 -0.039 0.000 0.243 70 I C 2.197 178.349 176.117 0.057 0.000 1.085 70 I CA 1.579 62.914 61.300 0.058 0.000 1.347 70 I CB -1.222 36.806 38.000 0.045 0.000 1.044 70 I HN 0.254 nan 8.210 nan 0.000 0.408 71 E N 0.236 120.488 120.200 0.086 0.000 2.110 71 E HA -0.255 4.072 4.350 -0.039 0.000 0.193 71 E C 2.148 178.752 176.600 0.007 0.000 0.988 71 E CA 0.974 57.412 56.400 0.064 0.000 0.804 71 E CB -0.212 29.558 29.700 0.117 0.000 0.745 71 E HN 0.243 nan 8.360 nan 0.000 0.458 72 L N 1.157 122.405 121.223 0.042 0.000 2.012 72 L HA -0.201 4.116 4.340 -0.039 0.000 0.210 72 L C 2.019 178.855 176.870 -0.057 0.000 1.073 72 L CA 1.594 56.388 54.840 -0.077 0.000 0.748 72 L CB -0.350 41.745 42.059 0.060 0.000 0.891 72 L HN 0.110 nan 8.230 nan 0.000 0.431 73 I N -0.301 120.265 120.570 -0.006 0.000 2.226 73 I HA -0.265 3.882 4.170 -0.039 0.000 0.245 73 I C 2.469 178.567 176.117 -0.032 0.000 1.100 73 I CA 1.299 62.589 61.300 -0.016 0.000 1.374 73 I CB -1.267 36.736 38.000 0.004 0.000 1.057 73 I HN 0.353 nan 8.210 nan 0.000 0.413 74 K N 0.502 120.888 120.400 -0.023 0.000 2.032 74 K HA -0.252 4.045 4.320 -0.039 0.000 0.209 74 K C 2.068 178.638 176.600 -0.050 0.000 1.048 74 K CA 1.774 58.044 56.287 -0.027 0.000 0.927 74 K CB -0.159 32.333 32.500 -0.013 0.000 0.712 74 K HN 0.137 nan 8.250 nan 0.000 0.441 75 E N 0.505 120.663 120.200 -0.070 0.000 2.106 75 E HA -0.124 4.203 4.350 -0.039 0.000 0.192 75 E C 1.679 178.213 176.600 -0.110 0.000 0.984 75 E CA 1.758 58.102 56.400 -0.092 0.000 0.806 75 E CB -0.165 29.459 29.700 -0.127 0.000 0.750 75 E HN 0.161 nan 8.360 nan 0.000 0.458 76 T N -0.122 114.362 114.554 -0.117 0.000 2.821 76 T HA -0.105 4.222 4.350 -0.039 0.000 0.267 76 T C 1.876 176.499 174.700 -0.129 0.000 1.046 76 T CA 1.241 63.256 62.100 -0.142 0.000 1.139 76 T CB -0.327 68.471 68.868 -0.116 0.000 0.871 76 T HN 0.016 nan 8.240 nan 0.000 0.454 77 V N 2.238 122.100 119.914 -0.087 0.000 2.282 77 V HA -0.224 3.873 4.120 -0.039 0.000 0.249 77 V C 2.382 178.432 176.094 -0.073 0.000 1.057 77 V CA 1.875 64.133 62.300 -0.070 0.000 1.032 77 V CB -0.601 31.194 31.823 -0.046 0.000 0.645 77 V HN 0.440 nan 8.190 nan 0.000 0.447 78 D N -0.460 119.896 120.400 -0.073 0.000 2.078 78 D HA -0.177 4.440 4.640 -0.039 0.000 0.193 78 D C 2.360 178.610 176.300 -0.083 0.000 0.990 78 D CA 1.382 55.342 54.000 -0.067 0.000 0.827 78 D CB -0.347 40.416 40.800 -0.062 0.000 0.975 78 D HN 0.508 nan 8.370 nan 0.000 0.451 79 Q N 0.212 119.936 119.800 -0.127 0.000 2.084 79 Q HA -0.085 4.232 4.340 -0.039 0.000 0.202 79 Q C 2.355 178.158 176.000 -0.329 0.000 0.978 79 Q CA 0.676 56.369 55.803 -0.184 0.000 0.844 79 Q CB -0.200 28.361 28.738 -0.294 0.000 0.898 79 Q HN 0.128 nan 8.270 nan 0.000 0.426 80 V N 0.263 119.994 119.914 -0.306 0.000 2.427 80 V HA -0.239 3.857 4.120 -0.039 0.000 0.248 80 V C 2.373 178.543 176.094 0.127 0.000 1.051 80 V CA 2.011 64.223 62.300 -0.147 0.000 1.048 80 V CB -0.155 31.629 31.823 -0.065 0.000 0.666 80 V HN 0.350 nan 8.190 nan 0.000 0.456 81 S N -0.701 115.022 115.700 0.039 0.000 2.353 81 S HA -0.186 4.260 4.470 -0.039 0.000 0.222 81 S C 1.918 176.591 174.600 0.121 0.000 1.035 81 S CA 2.209 60.453 58.200 0.073 0.000 1.025 81 S CB -0.284 62.923 63.200 0.011 0.000 0.902 81 S HN 0.459 nan 8.310 nan 0.000 0.440 82 V N 1.359 121.285 119.914 0.020 0.000 2.358 82 V HA -0.091 4.006 4.120 -0.039 0.000 0.246 82 V C 2.182 178.377 176.094 0.167 0.000 1.047 82 V CA 1.692 63.895 62.300 -0.162 0.000 1.035 82 V CB -0.949 30.654 31.823 -0.367 0.000 0.658 82 V HN 0.442 nan 8.190 nan 0.000 0.452 83 F N -0.228 119.723 119.950 0.001 0.000 2.095 83 F HA -0.137 4.366 4.527 -0.039 0.000 0.298 83 F C 2.156 177.873 175.800 -0.137 0.000 1.104 83 F CA 1.284 59.223 58.000 -0.102 0.000 1.232 83 F CB -1.142 37.771 39.000 -0.146 0.000 0.987 83 F HN 0.124 nan 8.300 nan 0.000 0.475 84 F N -0.134 119.923 119.950 0.177 0.000 2.234 84 F HA -0.014 4.490 4.527 -0.039 0.000 0.299 84 F C 2.579 178.432 175.800 0.089 0.000 1.087 84 F CA 1.220 59.267 58.000 0.079 0.000 1.340 84 F CB -1.134 37.883 39.000 0.028 0.000 1.031 84 F HN -0.039 nan 8.300 nan 0.000 0.500 85 G N -0.365 108.619 108.800 0.308 0.000 2.418 85 G HA2 -0.298 3.638 3.960 -0.039 0.000 0.217 85 G HA3 -0.298 3.638 3.960 -0.039 0.000 0.217 85 G C 1.684 176.770 174.900 0.310 0.000 1.158 85 G CA 0.885 46.195 45.100 0.351 0.000 0.771 85 G HN 0.281 nan 8.290 nan 0.000 0.545 86 K N 0.106 120.688 120.400 0.303 0.000 2.057 86 K HA -0.129 4.168 4.320 -0.039 0.000 0.207 86 K C 2.366 178.993 176.600 0.045 0.000 1.049 86 K CA 1.570 57.965 56.287 0.181 0.000 0.931 86 K CB -0.109 32.456 32.500 0.108 0.000 0.714 86 K HN 0.214 nan 8.250 nan 0.000 0.440 87 E N 1.024 121.210 120.200 -0.024 0.000 2.051 87 E HA -0.147 4.180 4.350 -0.039 0.000 0.192 87 E C 1.773 178.362 176.600 -0.018 0.000 0.991 87 E CA 1.394 57.746 56.400 -0.079 0.000 0.799 87 E CB -0.168 29.404 29.700 -0.214 0.000 0.748 87 E HN 0.373 nan 8.360 nan 0.000 0.449 88 I N 0.158 120.747 120.570 0.032 0.000 2.151 88 I HA -0.315 3.832 4.170 -0.039 0.000 0.243 88 I C 2.191 178.329 176.117 0.035 0.000 1.080 88 I CA 1.076 62.402 61.300 0.043 0.000 1.339 88 I CB -0.347 37.696 38.000 0.072 0.000 1.039 88 I HN 0.130 nan 8.210 nan 0.000 0.409 89 L N 0.360 121.609 121.223 0.044 0.000 2.265 89 L HA -0.194 4.123 4.340 -0.039 0.000 0.215 89 L C 2.301 179.180 176.870 0.016 0.000 1.117 89 L CA 1.202 56.058 54.840 0.027 0.000 0.782 89 L CB -0.581 41.496 42.059 0.030 0.000 0.914 89 L HN 0.220 nan 8.230 nan 0.000 0.441 90 K N -0.023 120.384 120.400 0.010 0.000 2.288 90 K HA -0.038 4.259 4.320 -0.039 0.000 0.201 90 K C 1.793 178.396 176.600 0.006 0.000 1.048 90 K CA 0.963 57.251 56.287 0.001 0.000 0.956 90 K CB 0.103 32.596 32.500 -0.012 0.000 0.746 90 K HN 0.319 nan 8.250 nan 0.000 0.461 91 I N 0.633 121.210 120.570 0.011 0.000 2.899 91 I HA 0.030 4.176 4.170 -0.039 0.000 0.257 91 I C 1.147 177.276 176.117 0.021 0.000 1.115 91 I CA -0.158 61.152 61.300 0.017 0.000 1.451 91 I CB 0.155 38.167 38.000 0.021 0.000 1.251 91 I HN 0.027 nan 8.210 nan 0.000 0.456 92 I N -1.191 119.393 120.570 0.024 0.000 2.834 92 I HA 0.257 4.404 4.170 -0.039 0.000 0.305 92 I C 1.308 177.436 176.117 0.018 0.000 1.008 92 I CA -0.243 61.073 61.300 0.027 0.000 1.273 92 I CB 1.340 39.358 38.000 0.031 0.000 1.432 92 I HN 0.053 nan 8.210 nan 0.000 0.557 93 S N 1.682 117.394 115.700 0.019 0.000 2.503 93 S HA 0.342 4.788 4.470 -0.039 0.000 0.215 93 S C 0.903 175.508 174.600 0.008 0.000 1.003 93 S CA 0.051 58.259 58.200 0.013 0.000 0.910 93 S CB -0.075 63.135 63.200 0.016 0.000 0.790 93 S HN 0.968 nan 8.310 nan 0.000 0.514 94 G N 1.226 110.032 108.800 0.010 0.000 3.271 94 G HA2 0.600 4.537 3.960 -0.039 0.000 0.174 94 G HA3 0.600 4.537 3.960 -0.039 0.000 0.174 94 G C -0.642 174.253 174.900 -0.008 0.000 1.385 94 G CA -1.130 43.973 45.100 0.005 0.000 0.979 94 G HN 0.332 nan 8.290 nan 0.000 0.610 95 R N -1.130 119.364 120.500 -0.009 0.000 2.532 95 R HA 0.550 4.866 4.340 -0.039 0.000 0.295 95 R C -1.260 175.026 176.300 -0.023 0.000 0.968 95 R CA -0.560 55.522 56.100 -0.030 0.000 0.916 95 R CB 2.297 32.580 30.300 -0.028 0.000 1.124 95 R HN 0.237 nan 8.270 nan 0.000 0.463 96 V N 2.655 122.539 119.914 -0.049 0.000 2.370 96 V HA 0.247 4.344 4.120 -0.039 0.000 0.279 96 V C -0.418 175.660 176.094 -0.027 0.000 1.029 96 V CA -0.239 62.048 62.300 -0.021 0.000 0.870 96 V CB 1.639 33.467 31.823 0.008 0.000 0.984 96 V HN 0.783 nan 8.190 nan 0.000 0.451 97 S N 4.762 120.463 115.700 0.001 0.000 2.548 97 S HA 0.440 4.887 4.470 -0.039 0.000 0.277 97 S C 0.032 174.646 174.600 0.022 0.000 1.315 97 S CA -0.200 58.000 58.200 0.000 0.000 1.050 97 S CB 0.918 64.119 63.200 0.001 0.000 0.918 97 S HN 0.892 nan 8.310 nan 0.000 0.497 98 T N 2.858 117.430 114.554 0.030 0.000 2.833 98 T HA 0.232 4.558 4.350 -0.039 0.000 0.297 98 T C -0.279 174.432 174.700 0.019 0.000 1.015 98 T CA -0.575 61.571 62.100 0.076 0.000 0.963 98 T CB 0.943 69.935 68.868 0.205 0.000 0.955 98 T HN 0.657 nan 8.240 nan 0.000 0.449 99 E N 3.175 123.358 120.200 -0.029 0.000 2.366 99 E HA 0.234 4.561 4.350 -0.039 0.000 0.266 99 E C -0.442 176.131 176.600 -0.046 0.000 1.015 99 E CA -0.389 55.961 56.400 -0.084 0.000 0.906 99 E CB 0.561 30.146 29.700 -0.191 0.000 0.979 99 E HN 0.295 nan 8.360 nan 0.000 0.443 100 V N 5.087 124.981 119.914 -0.033 0.000 2.498 100 V HA -0.038 4.059 4.120 -0.039 0.000 0.279 100 V C 0.382 176.469 176.094 -0.012 0.000 1.048 100 V CA -0.537 61.752 62.300 -0.018 0.000 0.967 100 V CB 1.274 33.086 31.823 -0.018 0.000 0.988 100 V HN 0.806 nan 8.190 nan 0.000 0.473 101 D N 4.054 124.450 120.400 -0.007 0.000 2.793 101 D HA -0.092 4.525 4.640 -0.039 0.000 0.230 101 D C 1.085 177.403 176.300 0.030 0.000 1.139 101 D CA 0.805 54.810 54.000 0.009 0.000 0.838 101 D CB 1.099 41.903 40.800 0.006 0.000 1.149 101 D HN 0.707 nan 8.370 nan 0.000 0.526 102 A N 5.340 128.204 122.820 0.074 0.000 2.119 102 A HA -0.125 4.172 4.320 -0.039 0.000 0.217 102 A C 2.095 179.712 177.584 0.054 0.000 1.153 102 A CA 0.695 52.795 52.037 0.104 0.000 0.692 102 A CB -0.046 19.107 19.000 0.256 0.000 0.799 102 A HN 0.672 nan 8.150 nan 0.000 0.458 103 R N -0.469 120.069 120.500 0.063 0.000 2.237 103 R HA 0.048 4.365 4.340 -0.039 0.000 0.219 103 R C 0.726 177.066 176.300 0.065 0.000 1.080 103 R CA 0.791 56.935 56.100 0.074 0.000 0.995 103 R CB -0.293 30.047 30.300 0.067 0.000 0.875 103 R HN 0.509 nan 8.270 nan 0.000 0.462 104 L N -0.130 121.109 121.223 0.026 0.000 2.653 104 L HA 0.152 4.469 4.340 -0.039 0.000 0.231 104 L C 1.379 178.221 176.870 -0.047 0.000 1.153 104 L CA -0.042 54.806 54.840 0.013 0.000 0.933 104 L CB 0.341 42.401 42.059 0.003 0.000 1.175 104 L HN 0.004 nan 8.230 nan 0.000 0.473 105 S N 0.315 115.925 115.700 -0.150 0.000 2.442 105 S HA -0.049 4.397 4.470 -0.039 0.000 0.236 105 S C 1.104 175.372 174.600 -0.554 0.000 1.007 105 S CA 1.365 59.323 58.200 -0.404 0.000 0.965 105 S CB -0.172 62.655 63.200 -0.622 0.000 0.773 105 S HN 0.403 nan 8.310 nan 0.000 0.504 106 F N 0.782 120.754 119.950 0.035 0.000 2.668 106 F HA 0.373 4.876 4.527 -0.039 0.000 0.301 106 F C 0.343 176.163 175.800 0.034 0.000 1.106 106 F CA -0.751 57.275 58.000 0.043 0.000 1.289 106 F CB 0.518 39.548 39.000 0.049 0.000 1.006 106 F HN -0.035 nan 8.300 nan 0.000 0.535 107 D N -0.196 120.268 120.400 0.107 0.000 2.420 107 D HA 0.162 4.779 4.640 -0.039 0.000 0.255 107 D C 0.972 177.281 176.300 0.016 0.000 1.185 107 D CA 0.113 54.157 54.000 0.073 0.000 0.904 107 D CB 1.357 42.197 40.800 0.067 0.000 1.102 107 D HN -0.085 nan 8.370 nan 0.000 0.534 108 T N 2.138 116.696 114.554 0.007 0.000 2.652 108 T HA -0.194 4.133 4.350 -0.039 0.000 0.267 108 T C 1.541 176.223 174.700 -0.031 0.000 1.039 108 T CA 1.395 63.472 62.100 -0.038 0.000 1.153 108 T CB 0.077 68.914 68.868 -0.052 0.000 0.863 108 T HN 0.557 nan 8.240 nan 0.000 0.428 109 E N 0.750 120.944 120.200 -0.010 0.000 2.077 109 E HA -0.134 4.192 4.350 -0.039 0.000 0.193 109 E C 2.375 178.969 176.600 -0.009 0.000 0.989 109 E CA 1.066 57.461 56.400 -0.009 0.000 0.800 109 E CB -0.215 29.486 29.700 0.002 0.000 0.746 109 E HN 0.475 nan 8.360 nan 0.000 0.452 110 A N 0.183 123.002 122.820 -0.001 0.000 1.930 110 A HA -0.132 4.165 4.320 -0.039 0.000 0.217 110 A C 2.358 179.935 177.584 -0.012 0.000 1.175 110 A CA 1.843 53.879 52.037 -0.001 0.000 0.627 110 A CB -0.792 18.214 19.000 0.011 0.000 0.815 110 A HN 0.322 nan 8.150 nan 0.000 0.443 111 T N -0.313 114.228 114.554 -0.022 0.000 2.708 111 T HA -0.114 4.213 4.350 -0.039 0.000 0.266 111 T C 1.909 176.587 174.700 -0.036 0.000 1.037 111 T CA 1.605 63.684 62.100 -0.035 0.000 1.146 111 T CB -0.424 68.410 68.868 -0.057 0.000 0.865 111 T HN 0.149 nan 8.240 nan 0.000 0.435 112 V N 1.707 121.597 119.914 -0.040 0.000 2.287 112 V HA -0.203 3.894 4.120 -0.039 0.000 0.248 112 V C 2.540 178.618 176.094 -0.027 0.000 1.053 112 V CA 1.697 63.974 62.300 -0.038 0.000 1.027 112 V CB -0.571 31.228 31.823 -0.041 0.000 0.646 112 V HN 0.444 nan 8.190 nan 0.000 0.447 113 K N 0.307 120.694 120.400 -0.021 0.000 2.020 113 K HA -0.326 3.971 4.320 -0.039 0.000 0.212 113 K C 2.294 178.884 176.600 -0.016 0.000 1.050 113 K CA 2.376 58.653 56.287 -0.017 0.000 0.929 113 K CB -0.198 32.295 32.500 -0.012 0.000 0.714 113 K HN 0.289 nan 8.250 nan 0.000 0.443 114 K N 0.514 120.905 120.400 -0.016 0.000 2.026 114 K HA -0.091 4.206 4.320 -0.039 0.000 0.208 114 K C 1.792 178.386 176.600 -0.010 0.000 1.048 114 K CA 1.664 57.942 56.287 -0.014 0.000 0.929 114 K CB -0.530 31.962 32.500 -0.013 0.000 0.713 114 K HN 0.273 nan 8.250 nan 0.000 0.439 115 A N 1.074 123.887 122.820 -0.010 0.000 1.883 115 A HA -0.210 4.087 4.320 -0.039 0.000 0.217 115 A C 2.170 179.756 177.584 0.003 0.000 1.186 115 A CA 1.936 53.972 52.037 -0.001 0.000 0.624 115 A CB -0.595 18.396 19.000 -0.016 0.000 0.822 115 A HN 0.387 nan 8.150 nan 0.000 0.444 116 R N -0.599 119.895 120.500 -0.009 0.000 2.091 116 R HA -0.182 4.135 4.340 -0.039 0.000 0.238 116 R C 2.412 178.704 176.300 -0.013 0.000 1.136 116 R CA 1.796 57.890 56.100 -0.011 0.000 0.959 116 R CB -0.345 29.945 30.300 -0.018 0.000 0.856 116 R HN 0.639 nan 8.270 nan 0.000 0.437 117 K N 1.068 121.457 120.400 -0.019 0.000 2.057 117 K HA -0.129 4.168 4.320 -0.039 0.000 0.207 117 K C 2.091 178.667 176.600 -0.040 0.000 1.049 117 K CA 1.206 57.473 56.287 -0.034 0.000 0.931 117 K CB -0.043 32.437 32.500 -0.034 0.000 0.714 117 K HN 0.098 nan 8.250 nan 0.000 0.440 118 L N 0.778 121.995 121.223 -0.010 0.000 2.056 118 L HA -0.168 4.149 4.340 -0.039 0.000 0.207 118 L C 2.385 179.313 176.870 0.097 0.000 1.078 118 L CA 0.496 55.339 54.840 0.006 0.000 0.749 118 L CB -0.391 41.706 42.059 0.065 0.000 0.901 118 L HN 0.216 nan 8.230 nan 0.000 0.433 119 I N 0.468 121.107 120.570 0.115 0.000 2.208 119 I HA -0.291 3.856 4.170 -0.039 0.000 0.245 119 I C 2.027 178.183 176.117 0.065 0.000 1.097 119 I CA 1.798 63.180 61.300 0.136 0.000 1.363 119 I CB -1.273 36.759 38.000 0.053 0.000 1.051 119 I HN 0.392 nan 8.210 nan 0.000 0.413 120 N N 0.489 119.181 118.700 -0.014 0.000 2.244 120 N HA -0.108 4.609 4.740 -0.039 0.000 0.183 120 N C 1.989 177.396 175.510 -0.172 0.000 1.016 120 N CA 0.603 53.612 53.050 -0.069 0.000 0.866 120 N CB -0.026 38.420 38.487 -0.069 0.000 0.980 120 N HN 0.248 nan 8.380 nan 0.000 0.430 121 L N -0.283 120.799 121.223 -0.234 0.000 2.017 121 L HA -0.196 4.120 4.340 -0.039 0.000 0.208 121 L C 1.816 178.282 176.870 -0.673 0.000 1.073 121 L CA 1.199 55.719 54.840 -0.534 0.000 0.745 121 L CB -0.491 41.313 42.059 -0.425 0.000 0.894 121 L HN 0.217 nan 8.230 nan 0.000 0.432 122 Y N 0.276 120.421 120.300 -0.257 0.000 2.128 122 Y HA -0.332 4.195 4.550 -0.039 0.000 0.284 122 Y C 2.719 178.542 175.900 -0.127 0.000 1.154 122 Y CA 1.681 59.712 58.100 -0.115 0.000 1.149 122 Y CB -0.399 38.043 38.460 -0.029 0.000 0.976 122 Y HN 0.083 nan 8.280 nan 0.000 0.505 123 K N 0.110 120.525 120.400 0.025 0.000 2.032 123 K HA -0.230 4.067 4.320 -0.039 0.000 0.209 123 K C 1.732 178.296 176.600 -0.060 0.000 1.048 123 K CA 1.729 58.009 56.287 -0.011 0.000 0.927 123 K CB -0.185 32.300 32.500 -0.025 0.000 0.712 123 K HN 0.250 nan 8.250 nan 0.000 0.441 124 N N 0.055 118.631 118.700 -0.206 0.000 2.258 124 N HA -0.162 4.555 4.740 -0.039 0.000 0.187 124 N C 0.739 176.268 175.510 0.031 0.000 1.012 124 N CA 1.066 53.995 53.050 -0.201 0.000 0.870 124 N CB -0.119 38.092 38.487 -0.460 0.000 0.977 124 N HN 0.177 nan 8.380 nan 0.000 0.434 125 F N -0.999 118.956 119.950 0.009 0.000 2.641 125 F HA 0.409 4.912 4.527 -0.039 0.000 0.302 125 F C 1.644 177.445 175.800 0.001 0.000 1.098 125 F CA -0.608 57.379 58.000 -0.022 0.000 1.318 125 F CB -0.313 38.652 39.000 -0.060 0.000 1.035 125 F HN 0.012 nan 8.300 nan 0.000 0.551 126 G N 0.730 109.627 108.800 0.162 0.000 2.132 126 G HA2 -0.226 3.711 3.960 -0.039 0.000 0.234 126 G HA3 -0.226 3.711 3.960 -0.039 0.000 0.234 126 G C -0.115 174.840 174.900 0.091 0.000 0.989 126 G CA -0.318 44.840 45.100 0.098 0.000 0.676 126 G HN 0.104 nan 8.290 nan 0.000 0.522 127 I N 1.027 121.672 120.570 0.126 0.000 2.362 127 I HA 0.441 4.588 4.170 -0.039 0.000 0.289 127 I C 0.141 176.283 176.117 0.043 0.000 0.994 127 I CA -1.390 59.969 61.300 0.099 0.000 1.158 127 I CB 1.413 39.528 38.000 0.191 0.000 1.315 127 I HN -0.033 nan 8.210 nan 0.000 0.451 128 E N 5.163 125.361 120.200 -0.004 0.000 2.374 128 E HA 0.122 4.449 4.350 -0.039 0.000 0.260 128 E C 1.060 177.621 176.600 -0.066 0.000 1.101 128 E CA -0.289 56.097 56.400 -0.023 0.000 0.907 128 E CB 1.120 30.807 29.700 -0.021 0.000 1.014 128 E HN 0.472 nan 8.360 nan 0.000 0.427 129 K N 1.398 121.764 120.400 -0.057 0.000 2.280 129 K HA -0.174 4.123 4.320 -0.039 0.000 0.202 129 K C 0.972 177.517 176.600 -0.093 0.000 1.047 129 K CA 1.443 57.680 56.287 -0.083 0.000 0.942 129 K CB -0.122 32.348 32.500 -0.051 0.000 0.739 129 K HN 0.384 nan 8.250 nan 0.000 0.457 130 E N 1.352 121.511 120.200 -0.069 0.000 2.187 130 E HA -0.179 4.147 4.350 -0.039 0.000 0.199 130 E C 1.741 178.296 176.600 -0.075 0.000 1.004 130 E CA 1.077 57.441 56.400 -0.059 0.000 0.813 130 E CB -0.217 29.457 29.700 -0.042 0.000 0.736 130 E HN 0.355 nan 8.360 nan 0.000 0.468 131 R N 0.226 120.663 120.500 -0.105 0.000 2.317 131 R HA 0.148 4.465 4.340 -0.039 0.000 0.208 131 R C 0.033 176.229 176.300 -0.173 0.000 0.914 131 R CA 0.210 56.240 56.100 -0.118 0.000 1.060 131 R CB 0.455 30.687 30.300 -0.114 0.000 1.015 131 R HN 0.144 nan 8.270 nan 0.000 0.498 132 I N 1.491 121.940 120.570 -0.202 0.000 2.530 132 I HA 0.333 4.480 4.170 -0.039 0.000 0.297 132 I C -0.146 175.893 176.117 -0.130 0.000 1.011 132 I CA -1.134 60.018 61.300 -0.246 0.000 1.107 132 I CB 1.832 39.606 38.000 -0.378 0.000 1.285 132 I HN -0.111 nan 8.210 nan 0.000 0.436 133 L N 5.569 126.737 121.223 -0.092 0.000 2.305 133 L HA 0.474 4.790 4.340 -0.039 0.000 0.284 133 L C -0.226 176.621 176.870 -0.038 0.000 1.013 133 L CA -0.698 54.109 54.840 -0.055 0.000 0.819 133 L CB 1.841 43.879 42.059 -0.035 0.000 1.227 133 L HN 0.299 nan 8.230 nan 0.000 0.417 134 I N 3.761 124.311 120.570 -0.033 0.000 2.396 134 I HA 0.120 4.267 4.170 -0.039 0.000 0.289 134 I C 0.341 176.441 176.117 -0.028 0.000 1.056 134 I CA 0.102 61.391 61.300 -0.018 0.000 1.365 134 I CB 0.915 38.905 38.000 -0.017 0.000 1.407 134 I HN 0.604 nan 8.210 nan 0.000 0.509 135 K N 7.830 128.216 120.400 -0.023 0.000 2.263 135 K HA 0.639 4.936 4.320 -0.039 0.000 0.272 135 K C -1.132 175.451 176.600 -0.028 0.000 1.033 135 K CA -0.425 55.843 56.287 -0.032 0.000 0.884 135 K CB 0.945 33.424 32.500 -0.036 0.000 1.107 135 K HN 0.513 nan 8.250 nan 0.000 0.460 136 I N 3.147 123.699 120.570 -0.031 0.000 2.582 136 I HA 0.302 4.448 4.170 -0.039 0.000 0.292 136 I C -0.232 175.865 176.117 -0.032 0.000 1.066 136 I CA -1.094 60.185 61.300 -0.035 0.000 1.053 136 I CB 2.074 40.032 38.000 -0.069 0.000 1.241 136 I HN 0.677 nan 8.210 nan 0.000 0.421 137 A N 4.019 126.831 122.820 -0.013 0.000 2.477 137 A HA 0.518 4.815 4.320 -0.039 0.000 0.246 137 A C 0.746 178.269 177.584 -0.103 0.000 1.078 137 A CA -0.043 51.962 52.037 -0.053 0.000 0.770 137 A CB 0.345 19.300 19.000 -0.075 0.000 1.011 137 A HN 0.899 nan 8.150 nan 0.000 0.494 138 A N 3.272 126.034 122.820 -0.097 0.000 3.033 138 A HA 0.447 4.744 4.320 -0.039 0.000 0.250 138 A C 1.102 178.728 177.584 0.069 0.000 1.633 138 A CA 0.368 52.374 52.037 -0.051 0.000 1.290 138 A CB -1.553 17.403 19.000 -0.072 0.000 1.048 138 A HN 1.219 nan 8.150 nan 0.000 0.648 139 T N -3.741 110.820 114.554 0.013 0.000 2.766 139 T HA 0.034 4.361 4.350 -0.039 0.000 0.295 139 T C 1.097 175.822 174.700 0.042 0.000 1.024 139 T CA -0.318 61.858 62.100 0.126 0.000 1.018 139 T CB 0.472 69.313 68.868 -0.045 0.000 1.002 139 T HN 0.599 nan 8.240 nan 0.000 0.532 140 W N 1.441 122.649 121.300 -0.154 0.000 2.318 140 W HA -0.222 4.414 4.660 -0.040 0.000 0.313 140 W C 1.581 177.923 176.519 -0.294 0.000 1.221 140 W CA 2.071 59.061 57.345 -0.592 0.000 1.266 140 W CB -0.326 28.834 29.460 -0.500 0.000 1.150 140 W HN 0.869 nan 8.180 nan 0.000 0.496 141 E N -0.243 119.900 120.200 -0.094 0.000 2.106 141 E HA -0.102 4.225 4.350 -0.039 0.000 0.192 141 E C 2.461 178.914 176.600 -0.244 0.000 0.984 141 E CA 1.724 58.028 56.400 -0.160 0.000 0.806 141 E CB -1.093 28.634 29.700 0.045 0.000 0.750 141 E HN 0.356 nan 8.360 nan 0.000 0.458 142 G N 0.632 109.301 108.800 -0.219 0.000 2.408 142 G HA2 -0.205 3.732 3.960 -0.039 0.000 0.217 142 G HA3 -0.205 3.732 3.960 -0.039 0.000 0.217 142 G C 1.599 176.354 174.900 -0.243 0.000 1.150 142 G CA 0.649 45.628 45.100 -0.202 0.000 0.776 142 G HN 0.167 nan 8.290 nan 0.000 0.542 143 I N 0.270 120.642 120.570 -0.331 0.000 2.202 143 I HA -0.106 4.041 4.170 -0.039 0.000 0.242 143 I C 2.675 178.524 176.117 -0.447 0.000 1.091 143 I CA 0.829 61.905 61.300 -0.374 0.000 1.368 143 I CB -0.122 37.618 38.000 -0.435 0.000 1.058 143 I HN -0.036 nan 8.210 nan 0.000 0.410 144 K N 1.216 121.238 120.400 -0.631 0.000 2.074 144 K HA -0.166 4.131 4.320 -0.039 0.000 0.209 144 K C 2.197 178.625 176.600 -0.287 0.000 1.048 144 K CA 1.746 57.723 56.287 -0.517 0.000 0.926 144 K CB -0.700 31.440 32.500 -0.600 0.000 0.713 144 K HN 0.361 nan 8.250 nan 0.000 0.444 145 A N 1.315 123.994 122.820 -0.235 0.000 1.877 145 A HA -0.065 4.232 4.320 -0.039 0.000 0.216 145 A C 2.444 179.945 177.584 -0.138 0.000 1.186 145 A CA 2.106 54.051 52.037 -0.153 0.000 0.620 145 A CB -0.651 18.273 19.000 -0.126 0.000 0.822 145 A HN 0.304 nan 8.150 nan 0.000 0.443 146 A N -0.426 122.301 122.820 -0.156 0.000 1.902 146 A HA -0.201 4.096 4.320 -0.039 0.000 0.217 146 A C 2.006 179.513 177.584 -0.129 0.000 1.181 146 A CA 1.853 53.811 52.037 -0.131 0.000 0.623 146 A CB -0.579 18.340 19.000 -0.136 0.000 0.818 146 A HN 0.673 nan 8.150 nan 0.000 0.443 147 E N -0.242 119.860 120.200 -0.163 0.000 2.085 147 E HA -0.201 4.126 4.350 -0.039 0.000 0.194 147 E C 1.844 178.381 176.600 -0.104 0.000 0.994 147 E CA 1.458 57.773 56.400 -0.141 0.000 0.801 147 E CB -0.229 29.365 29.700 -0.177 0.000 0.743 147 E HN 0.697 nan 8.360 nan 0.000 0.453 148 I N 0.583 121.090 120.570 -0.105 0.000 2.202 148 I HA -0.297 3.850 4.170 -0.039 0.000 0.242 148 I C 2.388 178.467 176.117 -0.063 0.000 1.091 148 I CA 0.876 62.131 61.300 -0.076 0.000 1.368 148 I CB -0.209 37.747 38.000 -0.073 0.000 1.058 148 I HN 0.178 nan 8.210 nan 0.000 0.410 149 L N 0.181 121.364 121.223 -0.067 0.000 2.042 149 L HA -0.212 4.104 4.340 -0.039 0.000 0.210 149 L C 2.655 179.494 176.870 -0.052 0.000 1.076 149 L CA 1.278 56.084 54.840 -0.055 0.000 0.749 149 L CB -0.682 41.343 42.059 -0.057 0.000 0.893 149 L HN 0.254 nan 8.230 nan 0.000 0.432 150 E N 0.490 120.655 120.200 -0.060 0.000 2.110 150 E HA -0.219 4.108 4.350 -0.039 0.000 0.193 150 E C 2.117 178.691 176.600 -0.045 0.000 0.988 150 E CA 1.100 57.468 56.400 -0.053 0.000 0.804 150 E CB -0.124 29.539 29.700 -0.061 0.000 0.745 150 E HN 0.498 nan 8.360 nan 0.000 0.458 151 K N 0.743 121.116 120.400 -0.045 0.000 2.280 151 K HA -0.138 4.158 4.320 -0.039 0.000 0.202 151 K C 1.636 178.217 176.600 -0.032 0.000 1.047 151 K CA 1.137 57.402 56.287 -0.037 0.000 0.942 151 K CB -0.011 32.467 32.500 -0.037 0.000 0.739 151 K HN 0.277 nan 8.250 nan 0.000 0.457 152 E N -0.422 119.759 120.200 -0.033 0.000 2.451 152 E HA 0.122 4.448 4.350 -0.039 0.000 0.194 152 E C 0.544 177.127 176.600 -0.028 0.000 1.027 152 E CA 0.270 56.653 56.400 -0.028 0.000 0.914 152 E CB 0.459 30.142 29.700 -0.027 0.000 1.054 152 E HN 0.219 nan 8.360 nan 0.000 0.461 153 G N 1.683 110.465 108.800 -0.031 0.000 2.143 153 G HA2 -0.290 3.647 3.960 -0.039 0.000 0.249 153 G HA3 -0.290 3.647 3.960 -0.039 0.000 0.249 153 G C 0.171 175.051 174.900 -0.034 0.000 0.981 153 G CA 0.159 45.240 45.100 -0.031 0.000 0.665 153 G HN 0.393 nan 8.290 nan 0.000 0.528 154 I N 1.798 122.346 120.570 -0.036 0.000 2.308 154 I HA 0.215 4.362 4.170 -0.039 0.000 0.293 154 I C 0.297 176.388 176.117 -0.044 0.000 1.078 154 I CA -0.668 60.609 61.300 -0.038 0.000 1.292 154 I CB 0.752 38.732 38.000 -0.033 0.000 1.423 154 I HN -0.127 nan 8.210 nan 0.000 0.493 155 K N 5.667 126.040 120.400 -0.046 0.000 2.322 155 K HA 0.349 4.646 4.320 -0.039 0.000 0.283 155 K C -0.694 175.878 176.600 -0.047 0.000 1.042 155 K CA -0.290 55.970 56.287 -0.046 0.000 0.958 155 K CB 1.174 33.648 32.500 -0.043 0.000 0.984 155 K HN 0.515 nan 8.250 nan 0.000 0.473 156 C N 2.164 121.435 119.300 -0.048 0.000 2.493 156 C HA 0.349 4.786 4.460 -0.039 0.000 0.326 156 C C 0.332 175.295 174.990 -0.045 0.000 1.200 156 C CA -0.980 58.007 59.018 -0.050 0.000 1.739 156 C CB 1.113 28.814 27.740 -0.064 0.000 2.300 156 C HN 0.777 nan 8.230 nan 0.000 0.500 157 N N 2.524 121.198 118.700 -0.043 0.000 2.469 157 N HA 0.341 5.057 4.740 -0.039 0.000 0.253 157 N C -1.177 174.297 175.510 -0.060 0.000 0.970 157 N CA -0.318 52.708 53.050 -0.040 0.000 0.940 157 N CB 0.439 38.911 38.487 -0.025 0.000 1.128 157 N HN 0.544 nan 8.380 nan 0.000 0.503 158 L N 2.814 123.991 121.223 -0.076 0.000 2.260 158 L HA 0.341 4.658 4.340 -0.039 0.000 0.289 158 L C 0.910 177.685 176.870 -0.159 0.000 1.057 158 L CA 0.059 54.835 54.840 -0.105 0.000 0.811 158 L CB 0.469 42.465 42.059 -0.105 0.000 1.184 158 L HN 0.575 nan 8.230 nan 0.000 0.429 159 T N 3.318 117.765 114.554 -0.179 0.000 2.841 159 T HA 0.558 4.884 4.350 -0.039 0.000 0.276 159 T C 0.621 175.072 174.700 -0.415 0.000 1.003 159 T CA -0.557 61.346 62.100 -0.329 0.000 0.995 159 T CB 0.786 69.529 68.868 -0.207 0.000 1.260 159 T HN 0.527 nan 8.240 nan 0.000 0.581 160 L N 0.510 121.309 121.223 -0.707 0.000 3.762 160 L HA -0.152 4.164 4.340 -0.039 0.000 0.460 160 L C -0.443 175.905 176.870 -0.871 0.000 1.255 160 L CA 0.063 54.472 54.840 -0.718 0.000 0.783 160 L CB -1.539 40.394 42.059 -0.210 0.000 1.600 160 L HN 0.406 nan 8.230 nan 0.000 0.862 161 L N -0.726 119.800 121.223 -1.161 0.000 2.305 161 L HA 0.472 4.789 4.340 -0.039 0.000 0.284 161 L C 0.396 176.694 176.870 -0.953 0.000 1.013 161 L CA -0.231 54.153 54.840 -0.760 0.000 0.819 161 L CB 0.940 42.726 42.059 -0.454 0.000 1.227 161 L HN 0.057 nan 8.230 nan 0.000 0.417 162 F N 2.272 122.120 119.950 -0.169 0.000 2.819 162 F HA 0.304 4.805 4.527 -0.043 0.000 0.325 162 F C 0.397 176.107 175.800 -0.150 0.000 1.041 162 F CA -0.685 57.221 58.000 -0.157 0.000 1.184 162 F CB 0.149 39.039 39.000 -0.182 0.000 1.019 162 F HN 0.562 nan 8.300 nan 0.000 0.590 163 N N -1.781 116.894 118.700 -0.041 0.000 2.902 163 N HA 0.148 4.865 4.740 -0.039 0.000 0.268 163 N C 0.172 175.630 175.510 -0.086 0.000 1.450 163 N CA -0.794 52.219 53.050 -0.061 0.000 0.819 163 N CB -0.037 38.390 38.487 -0.100 0.000 1.540 163 N HN -0.137 nan 8.380 nan 0.000 0.545 164 F N 0.187 120.004 119.950 -0.222 0.000 2.146 164 F HA -0.068 4.435 4.527 -0.040 0.000 0.298 164 F C 2.451 178.030 175.800 -0.368 0.000 1.096 164 F CA 1.141 59.000 58.000 -0.235 0.000 1.275 164 F CB -0.346 38.529 39.000 -0.208 0.000 1.008 164 F HN 0.690 nan 8.300 nan 0.000 0.480 165 C N 0.892 119.868 119.300 -0.539 0.000 2.393 165 C HA -0.270 4.166 4.460 -0.039 0.000 0.276 165 C C 2.745 177.265 174.990 -0.784 0.000 1.215 165 C CA 2.119 60.380 59.018 -1.262 0.000 1.743 165 C CB -1.331 25.723 27.740 -1.143 0.000 2.044 165 C HN 0.638 nan 8.230 nan 0.000 0.464 166 Q N 0.341 119.871 119.800 -0.450 0.000 2.084 166 Q HA -0.093 4.224 4.340 -0.039 0.000 0.202 166 Q C 2.625 178.551 176.000 -0.122 0.000 0.978 166 Q CA 1.864 57.579 55.803 -0.146 0.000 0.844 166 Q CB -0.384 28.291 28.738 -0.105 0.000 0.898 166 Q HN 0.829 nan 8.270 nan 0.000 0.426 167 A N 0.374 123.081 122.820 -0.189 0.000 1.883 167 A HA -0.169 4.128 4.320 -0.039 0.000 0.217 167 A C 2.345 179.933 177.584 0.006 0.000 1.186 167 A CA 1.594 53.599 52.037 -0.054 0.000 0.624 167 A CB -0.851 18.035 19.000 -0.191 0.000 0.822 167 A HN 0.223 nan 8.150 nan 0.000 0.444 168 V N -0.166 119.588 119.914 -0.267 0.000 2.358 168 V HA -0.220 3.877 4.120 -0.039 0.000 0.246 168 V C 2.751 178.784 176.094 -0.102 0.000 1.047 168 V CA 2.434 64.606 62.300 -0.213 0.000 1.035 168 V CB -1.272 30.392 31.823 -0.264 0.000 0.658 168 V HN 0.635 nan 8.190 nan 0.000 0.452 169 T N -1.052 113.485 114.554 -0.030 0.000 2.720 169 T HA -0.251 4.075 4.350 -0.039 0.000 0.268 169 T C 1.951 176.608 174.700 -0.072 0.000 1.037 169 T CA 1.941 64.085 62.100 0.072 0.000 1.144 169 T CB -0.554 68.481 68.868 0.279 0.000 0.864 169 T HN 0.536 nan 8.240 nan 0.000 0.444 170 C N 1.519 120.758 119.300 -0.101 0.000 2.446 170 C HA 0.126 4.563 4.460 -0.039 0.000 0.277 170 C C 3.258 178.089 174.990 -0.265 0.000 1.275 170 C CA 0.275 59.204 59.018 -0.148 0.000 1.727 170 C CB -1.443 26.247 27.740 -0.084 0.000 2.010 170 C HN 0.667 nan 8.230 nan 0.000 0.486 171 A N 1.235 123.776 122.820 -0.465 0.000 1.877 171 A HA -0.226 4.071 4.320 -0.039 0.000 0.216 171 A C 1.825 179.051 177.584 -0.596 0.000 1.186 171 A CA 2.084 53.557 52.037 -0.941 0.000 0.620 171 A CB -0.915 16.878 19.000 -2.012 0.000 0.822 171 A HN 0.777 nan 8.150 nan 0.000 0.443 172 N N -0.031 118.447 118.700 -0.370 0.000 2.289 172 N HA -0.004 4.713 4.740 -0.039 0.000 0.184 172 N C 1.397 176.887 175.510 -0.033 0.000 1.016 172 N CA 0.810 53.833 53.050 -0.044 0.000 0.872 172 N CB -0.177 38.346 38.487 0.060 0.000 0.973 172 N HN 0.492 nan 8.380 nan 0.000 0.433 173 A N 0.541 123.298 122.820 -0.105 0.000 2.278 173 A HA 0.076 4.373 4.320 -0.039 0.000 0.212 173 A C 0.188 177.713 177.584 -0.098 0.000 1.213 173 A CA -0.153 51.820 52.037 -0.106 0.000 0.840 173 A CB -0.032 18.871 19.000 -0.161 0.000 0.866 173 A HN 0.257 nan 8.150 nan 0.000 0.489 174 N N -0.769 117.876 118.700 -0.092 0.000 2.727 174 N HA -0.157 4.560 4.740 -0.039 0.000 0.249 174 N C -0.582 174.876 175.510 -0.088 0.000 1.048 174 N CA 0.709 53.716 53.050 -0.072 0.000 0.714 174 N CB -1.156 37.312 38.487 -0.033 0.000 0.959 174 N HN 0.375 nan 8.380 nan 0.000 0.544 175 I N 0.775 121.273 120.570 -0.119 0.000 2.648 175 I HA -0.042 4.105 4.170 -0.039 0.000 0.284 175 I C 2.184 178.255 176.117 -0.075 0.000 1.153 175 I CA 0.536 61.776 61.300 -0.100 0.000 1.426 175 I CB 0.545 38.479 38.000 -0.110 0.000 1.381 175 I HN 0.089 nan 8.210 nan 0.000 0.571 176 T N 5.561 120.083 114.554 -0.053 0.000 2.746 176 T HA -0.025 4.302 4.350 -0.039 0.000 0.267 176 T C 0.494 175.189 174.700 -0.007 0.000 1.039 176 T CA 1.183 63.265 62.100 -0.030 0.000 1.142 176 T CB -0.116 68.735 68.868 -0.028 0.000 0.866 176 T HN 0.502 nan 8.240 nan 0.000 0.444 177 L N 0.477 121.696 121.223 -0.006 0.000 2.505 177 L HA 0.579 4.896 4.340 -0.039 0.000 0.259 177 L C -1.807 175.070 176.870 0.011 0.000 0.952 177 L CA -1.160 53.694 54.840 0.023 0.000 0.840 177 L CB 1.777 43.849 42.059 0.021 0.000 1.358 177 L HN 0.202 nan 8.230 nan 0.000 0.409 178 I N 1.057 121.651 120.570 0.039 0.000 2.603 178 I HA 0.712 4.858 4.170 -0.039 0.000 0.300 178 I C -0.403 175.690 176.117 -0.041 0.000 1.017 178 I CA -0.437 60.855 61.300 -0.013 0.000 1.098 178 I CB 2.273 40.281 38.000 0.013 0.000 1.279 178 I HN 0.632 nan 8.210 nan 0.000 0.437 179 S N 3.822 119.446 115.700 -0.127 0.000 2.060 179 S HA 0.478 4.925 4.470 -0.039 0.000 0.156 179 S C -2.560 171.860 174.600 -0.299 0.000 1.690 179 S CA -1.247 56.877 58.200 -0.126 0.000 1.238 179 S CB 0.074 63.245 63.200 -0.048 0.000 1.150 179 S HN 0.594 nan 8.310 nan 0.000 0.437 180 P HA 0.153 nan 4.420 nan 0.000 0.268 180 P C -0.955 176.268 177.300 -0.130 0.000 1.204 180 P CA -0.197 62.701 63.100 -0.336 0.000 0.768 180 P CB 0.202 31.779 31.700 -0.205 0.000 0.842 181 F N 2.986 122.754 119.950 -0.302 0.000 2.451 181 F HA 0.064 4.568 4.527 -0.038 0.000 0.356 181 F C 1.707 177.457 175.800 -0.082 0.000 1.178 181 F CA -1.110 56.786 58.000 -0.175 0.000 1.210 181 F CB -0.375 38.611 39.000 -0.023 0.000 1.504 181 F HN 0.044 nan 8.300 nan 0.000 0.598 182 V N 2.819 122.706 119.914 -0.045 0.000 2.255 182 V HA -0.272 3.825 4.120 -0.039 0.000 0.247 182 V C 2.421 178.544 176.094 0.049 0.000 1.051 182 V CA 2.474 64.756 62.300 -0.029 0.000 1.018 182 V CB -1.016 30.727 31.823 -0.134 0.000 0.641 182 V HN 0.816 nan 8.190 nan 0.000 0.445 183 G N -0.635 108.160 108.800 -0.009 0.000 2.432 183 G HA2 -0.216 3.721 3.960 -0.039 0.000 0.219 183 G HA3 -0.216 3.721 3.960 -0.039 0.000 0.219 183 G C 1.728 176.689 174.900 0.102 0.000 1.135 183 G CA 0.497 45.636 45.100 0.065 0.000 0.767 183 G HN 0.436 nan 8.290 nan 0.000 0.550 184 R N -0.229 120.360 120.500 0.149 0.000 2.115 184 R HA 0.078 4.395 4.340 -0.039 0.000 0.230 184 R C 2.509 178.902 176.300 0.155 0.000 1.111 184 R CA 0.826 57.034 56.100 0.179 0.000 0.976 184 R CB -0.333 30.162 30.300 0.324 0.000 0.870 184 R HN 0.404 nan 8.270 nan 0.000 0.445 185 I N 0.747 121.434 120.570 0.194 0.000 2.179 185 I HA -0.288 3.859 4.170 -0.039 0.000 0.242 185 I C 2.407 178.649 176.117 0.209 0.000 1.088 185 I CA 0.857 62.258 61.300 0.168 0.000 1.357 185 I CB -0.320 37.786 38.000 0.178 0.000 1.051 185 I HN 0.120 nan 8.210 nan 0.000 0.409 186 L N 1.058 122.357 121.223 0.128 0.000 2.012 186 L HA -0.269 4.048 4.340 -0.039 0.000 0.210 186 L C 1.965 178.898 176.870 0.104 0.000 1.073 186 L CA 2.097 56.974 54.840 0.061 0.000 0.748 186 L CB -0.805 41.300 42.059 0.076 0.000 0.891 186 L HN 0.170 nan 8.230 nan 0.000 0.431 187 D N -1.146 119.324 120.400 0.117 0.000 2.104 187 D HA -0.273 4.343 4.640 -0.039 0.000 0.194 187 D C 1.743 178.091 176.300 0.080 0.000 0.994 187 D CA 1.718 55.775 54.000 0.095 0.000 0.830 187 D CB -0.565 40.283 40.800 0.080 0.000 0.959 187 D HN 0.616 nan 8.370 nan 0.000 0.452 188 W N 1.351 122.592 121.300 -0.099 0.000 2.335 188 W HA -0.216 4.417 4.660 -0.045 0.000 0.311 188 W C 2.515 178.903 176.519 -0.219 0.000 1.213 188 W CA 1.712 58.938 57.345 -0.198 0.000 1.274 188 W CB -0.282 28.982 29.460 -0.327 0.000 1.148 188 W HN 0.134 nan 8.180 nan 0.000 0.498 189 H N 0.112 119.288 119.070 0.177 0.000 2.357 189 H HA -0.097 4.436 4.556 -0.039 0.000 0.301 189 H C 2.049 177.393 175.328 0.026 0.000 1.082 189 H CA 1.915 57.975 56.048 0.021 0.000 1.342 189 H CB -0.332 29.273 29.762 -0.262 0.000 1.389 189 H HN 0.256 nan 8.280 nan 0.000 0.511 190 K N 0.621 121.144 120.400 0.205 0.000 2.032 190 K HA -0.083 4.213 4.320 -0.039 0.000 0.209 190 K C 2.466 179.079 176.600 0.021 0.000 1.048 190 K CA 1.140 57.558 56.287 0.219 0.000 0.927 190 K CB -0.058 32.560 32.500 0.197 0.000 0.712 190 K HN 0.140 nan 8.250 nan 0.000 0.441 191 A N 1.561 124.321 122.820 -0.099 0.000 1.933 191 A HA -0.198 4.098 4.320 -0.039 0.000 0.218 191 A C 2.057 179.459 177.584 -0.304 0.000 1.175 191 A CA 1.703 53.624 52.037 -0.193 0.000 0.628 191 A CB -0.300 18.562 19.000 -0.230 0.000 0.814 191 A HN 0.111 nan 8.150 nan 0.000 0.444 192 K N -0.252 119.840 120.400 -0.513 0.000 2.097 192 K HA -0.097 4.200 4.320 -0.039 0.000 0.205 192 K C 1.888 178.347 176.600 -0.235 0.000 1.050 192 K CA 2.205 58.162 56.287 -0.551 0.000 0.938 192 K CB -0.273 31.607 32.500 -1.034 0.000 0.718 192 K HN 0.610 nan 8.250 nan 0.000 0.442 193 T N -5.539 108.950 114.554 -0.107 0.000 2.955 193 T HA 0.244 4.571 4.350 -0.039 0.000 0.251 193 T C 1.392 176.091 174.700 -0.003 0.000 1.002 193 T CA 0.437 62.533 62.100 -0.007 0.000 0.970 193 T CB 0.331 69.266 68.868 0.111 0.000 1.091 193 T HN 0.248 nan 8.240 nan 0.000 0.495 194 G N 1.858 110.657 108.800 -0.002 0.000 2.168 194 G HA2 -0.317 3.620 3.960 -0.039 0.000 0.263 194 G HA3 -0.317 3.620 3.960 -0.039 0.000 0.263 194 G C 0.005 174.903 174.900 -0.003 0.000 0.977 194 G CA 0.492 45.590 45.100 -0.004 0.000 0.659 194 G HN 0.860 nan 8.290 nan 0.000 0.533 195 K N 0.968 121.374 120.400 0.010 0.000 2.451 195 K HA 0.365 4.661 4.320 -0.039 0.000 0.280 195 K C 1.977 178.556 176.600 -0.036 0.000 1.020 195 K CA 0.765 56.994 56.287 -0.097 0.000 1.008 195 K CB 0.362 32.675 32.500 -0.312 0.000 0.917 195 K HN 0.324 nan 8.250 nan 0.000 0.478 196 T N -0.690 113.820 114.554 -0.074 0.000 3.054 196 T HA 0.024 4.351 4.350 -0.039 0.000 0.259 196 T C 0.455 175.166 174.700 0.018 0.000 1.092 196 T CA 0.453 62.548 62.100 -0.008 0.000 1.121 196 T CB -0.056 68.800 68.868 -0.019 0.000 0.912 196 T HN 0.500 nan 8.240 nan 0.000 0.489 197 S N -0.293 115.370 115.700 -0.063 0.000 2.565 197 S HA 0.680 5.127 4.470 -0.039 0.000 0.269 197 S C -1.866 172.650 174.600 -0.140 0.000 1.153 197 S CA -1.116 57.095 58.200 0.018 0.000 0.835 197 S CB 0.978 64.188 63.200 0.017 0.000 1.122 197 S HN 0.124 nan 8.310 nan 0.000 0.462 198 F N 1.216 121.180 119.950 0.023 0.000 2.646 198 F HA 0.517 5.009 4.527 -0.057 0.000 0.364 198 F C -0.198 175.608 175.800 0.010 0.000 1.137 198 F CA -0.709 57.298 58.000 0.012 0.000 1.085 198 F CB 1.126 40.133 39.000 0.011 0.000 1.331 198 F HN 0.515 nan 8.300 nan 0.000 0.472 199 I N 2.783 123.420 120.570 0.112 0.000 2.474 199 I HA 0.457 4.604 4.170 -0.039 0.000 0.287 199 I C 1.208 177.361 176.117 0.060 0.000 1.048 199 I CA 0.293 61.633 61.300 0.067 0.000 1.383 199 I CB 0.734 38.747 38.000 0.022 0.000 1.412 199 I HN 0.794 nan 8.210 nan 0.000 0.531 200 G N 4.740 113.565 108.800 0.041 0.000 2.622 200 G HA2 -0.399 3.538 3.960 -0.039 0.000 0.307 200 G HA3 -0.399 3.538 3.960 -0.039 0.000 0.307 200 G C 0.998 175.917 174.900 0.032 0.000 1.226 200 G CA 0.550 45.662 45.100 0.020 0.000 0.997 200 G HN 0.882 nan 8.290 nan 0.000 0.551 201 A N -0.249 122.584 122.820 0.023 0.000 2.121 201 A HA 0.182 4.479 4.320 -0.039 0.000 0.218 201 A C 2.046 179.652 177.584 0.037 0.000 1.154 201 A CA 2.160 54.211 52.037 0.022 0.000 0.679 201 A CB -0.365 18.642 19.000 0.013 0.000 0.795 201 A HN 0.700 nan 8.150 nan 0.000 0.458 202 E N 0.163 120.400 120.200 0.062 0.000 2.435 202 E HA -0.062 4.265 4.350 -0.039 0.000 0.195 202 E C -0.043 176.639 176.600 0.136 0.000 1.029 202 E CA -0.188 56.272 56.400 0.100 0.000 0.865 202 E CB 0.016 29.787 29.700 0.119 0.000 0.833 202 E HN 0.558 nan 8.360 nan 0.000 0.510 203 D N 1.627 122.093 120.400 0.110 0.000 2.451 203 D HA -0.047 4.570 4.640 -0.039 0.000 0.254 203 D C -1.769 174.503 176.300 -0.047 0.000 1.204 203 D CA -1.399 52.638 54.000 0.061 0.000 0.896 203 D CB 1.235 42.083 40.800 0.079 0.000 1.136 203 D HN -0.089 nan 8.370 nan 0.000 0.499 204 P HA -0.068 nan 4.420 nan 0.000 0.218 204 P C 1.295 178.547 177.300 -0.081 0.000 1.148 204 P CA 1.059 64.013 63.100 -0.243 0.000 0.822 204 P CB 0.138 31.460 31.700 -0.629 0.000 0.784 205 G N -0.259 108.529 108.800 -0.020 0.000 2.418 205 G HA2 -0.222 3.715 3.960 -0.039 0.000 0.217 205 G HA3 -0.222 3.715 3.960 -0.039 0.000 0.217 205 G C 1.642 176.571 174.900 0.049 0.000 1.158 205 G CA 0.634 45.761 45.100 0.045 0.000 0.771 205 G HN 0.151 nan 8.290 nan 0.000 0.545 206 V N 1.204 121.152 119.914 0.056 0.000 2.295 206 V HA -0.159 3.938 4.120 -0.039 0.000 0.246 206 V C 2.811 178.921 176.094 0.028 0.000 1.049 206 V CA 1.569 63.905 62.300 0.059 0.000 1.024 206 V CB -0.403 31.454 31.823 0.057 0.000 0.648 206 V HN 0.401 nan 8.190 nan 0.000 0.447 207 I N -0.088 120.486 120.570 0.007 0.000 2.118 207 I HA -0.288 3.859 4.170 -0.039 0.000 0.241 207 I C 2.612 178.726 176.117 -0.005 0.000 1.070 207 I CA 1.940 63.237 61.300 -0.006 0.000 1.327 207 I CB -0.530 37.453 38.000 -0.029 0.000 1.034 207 I HN 0.257 nan 8.210 nan 0.000 0.405 208 S N 0.221 115.917 115.700 -0.006 0.000 2.356 208 S HA -0.133 4.314 4.470 -0.039 0.000 0.223 208 S C 2.051 176.661 174.600 0.015 0.000 1.032 208 S CA 1.304 59.505 58.200 0.002 0.000 1.005 208 S CB -0.257 62.946 63.200 0.006 0.000 0.867 208 S HN 0.228 nan 8.310 nan 0.000 0.449 209 V N 1.602 121.527 119.914 0.019 0.000 2.453 209 V HA -0.133 3.963 4.120 -0.039 0.000 0.247 209 V C 2.455 178.579 176.094 0.050 0.000 1.048 209 V CA 1.809 64.120 62.300 0.018 0.000 1.049 209 V CB -1.265 30.579 31.823 0.035 0.000 0.672 209 V HN 0.496 nan 8.190 nan 0.000 0.457 210 T N -0.442 114.141 114.554 0.049 0.000 2.635 210 T HA -0.343 3.984 4.350 -0.039 0.000 0.267 210 T C 1.898 176.667 174.700 0.116 0.000 1.040 210 T CA 2.216 64.356 62.100 0.067 0.000 1.156 210 T CB -0.256 68.633 68.868 0.035 0.000 0.863 210 T HN 0.552 nan 8.240 nan 0.000 0.430 211 Q N 0.169 120.014 119.800 0.076 0.000 2.050 211 Q HA -0.094 4.223 4.340 -0.039 0.000 0.202 211 Q C 2.385 178.500 176.000 0.192 0.000 0.980 211 Q CA 1.415 57.270 55.803 0.085 0.000 0.840 211 Q CB -0.296 28.422 28.738 -0.032 0.000 0.898 211 Q HN 0.541 nan 8.270 nan 0.000 0.424 212 I N -0.089 120.561 120.570 0.133 0.000 2.127 212 I HA -0.316 3.831 4.170 -0.039 0.000 0.241 212 I C 2.291 178.304 176.117 -0.174 0.000 1.075 212 I CA 1.559 62.834 61.300 -0.041 0.000 1.334 212 I CB -0.463 37.361 38.000 -0.293 0.000 1.040 212 I HN 0.331 nan 8.210 nan 0.000 0.405 213 Y N 1.739 121.949 120.300 -0.150 0.000 2.097 213 Y HA -0.360 4.170 4.550 -0.033 0.000 0.282 213 Y C 2.683 178.658 175.900 0.124 0.000 1.152 213 Y CA 2.145 60.224 58.100 -0.034 0.000 1.136 213 Y CB -0.198 38.267 38.460 0.010 0.000 0.975 213 Y HN -0.022 nan 8.280 nan 0.000 0.498 214 K N -1.001 119.601 120.400 0.336 0.000 2.032 214 K HA -0.303 3.994 4.320 -0.039 0.000 0.209 214 K C 2.174 178.940 176.600 0.277 0.000 1.048 214 K CA 1.949 58.406 56.287 0.283 0.000 0.927 214 K CB -0.695 31.959 32.500 0.257 0.000 0.712 214 K HN 0.531 nan 8.250 nan 0.000 0.441 215 Y N -0.128 120.333 120.300 0.268 0.000 2.145 215 Y HA -0.246 4.280 4.550 -0.040 0.000 0.286 215 Y C 1.817 178.017 175.900 0.500 0.000 1.145 215 Y CA 1.575 59.925 58.100 0.416 0.000 1.148 215 Y CB -0.111 38.737 38.460 0.646 0.000 0.981 215 Y HN 0.011 nan 8.280 nan 0.000 0.507 216 F N 0.897 120.977 119.950 0.217 0.000 2.095 216 F HA -0.235 4.271 4.527 -0.035 0.000 0.298 216 F C 2.202 177.999 175.800 -0.006 0.000 1.104 216 F CA 1.419 59.513 58.000 0.156 0.000 1.232 216 F CB -0.907 38.122 39.000 0.049 0.000 0.987 216 F HN 0.033 nan 8.300 nan 0.000 0.475 217 K N 0.492 120.920 120.400 0.046 0.000 2.025 217 K HA -0.127 4.169 4.320 -0.039 0.000 0.207 217 K C 1.971 178.538 176.600 -0.054 0.000 1.049 217 K CA 1.142 57.379 56.287 -0.083 0.000 0.933 217 K CB -0.828 31.539 32.500 -0.221 0.000 0.714 217 K HN 0.358 nan 8.250 nan 0.000 0.438 218 E N 0.784 120.969 120.200 -0.026 0.000 2.085 218 E HA -0.145 4.182 4.350 -0.039 0.000 0.194 218 E C 1.685 178.202 176.600 -0.139 0.000 0.994 218 E CA 0.939 57.311 56.400 -0.046 0.000 0.801 218 E CB 0.087 29.793 29.700 0.010 0.000 0.743 218 E HN 0.124 nan 8.360 nan 0.000 0.453 219 K N -0.654 119.603 120.400 -0.239 0.000 2.432 219 K HA 0.007 4.303 4.320 -0.039 0.000 0.196 219 K C 1.197 177.501 176.600 -0.494 0.000 1.038 219 K CA 0.788 56.819 56.287 -0.427 0.000 0.986 219 K CB 0.648 32.757 32.500 -0.650 0.000 0.782 219 K HN 0.305 nan 8.250 nan 0.000 0.485 220 G N 1.635 110.252 108.800 -0.305 0.000 2.136 220 G HA2 -0.265 3.672 3.960 -0.039 0.000 0.242 220 G HA3 -0.265 3.672 3.960 -0.039 0.000 0.242 220 G C 0.063 174.798 174.900 -0.276 0.000 0.989 220 G CA -0.238 44.708 45.100 -0.256 0.000 0.682 220 G HN 0.225 nan 8.290 nan 0.000 0.522 221 F N 0.603 120.439 119.950 -0.191 0.000 2.563 221 F HA 0.277 4.781 4.527 -0.039 0.000 0.363 221 F C 1.961 177.643 175.800 -0.198 0.000 1.123 221 F CA 0.692 58.538 58.000 -0.257 0.000 1.307 221 F CB 0.765 39.470 39.000 -0.491 0.000 1.115 221 F HN 0.200 nan 8.300 nan 0.000 0.592 222 K N -0.227 120.197 120.400 0.039 0.000 2.361 222 K HA 0.053 4.350 4.320 -0.039 0.000 0.196 222 K C 0.332 176.932 176.600 0.001 0.000 1.039 222 K CA 0.370 56.660 56.287 0.005 0.000 1.001 222 K CB -0.289 32.207 32.500 -0.006 0.000 0.795 222 K HN 0.490 nan 8.250 nan 0.000 0.495 223 T N 3.190 117.705 114.554 -0.064 0.000 2.871 223 T HA -0.012 4.315 4.350 -0.039 0.000 0.296 223 T C -0.353 174.417 174.700 0.117 0.000 0.998 223 T CA 0.332 62.406 62.100 -0.043 0.000 1.162 223 T CB 0.588 69.317 68.868 -0.232 0.000 0.947 223 T HN 0.240 nan 8.240 nan 0.000 0.536 224 E N 1.898 122.166 120.200 0.113 0.000 2.331 224 E HA 0.391 4.718 4.350 -0.039 0.000 0.272 224 E C -0.080 176.635 176.600 0.191 0.000 1.036 224 E CA -0.656 55.834 56.400 0.149 0.000 0.864 224 E CB 0.989 30.749 29.700 0.100 0.000 1.035 224 E HN 0.278 nan 8.360 nan 0.000 0.408 228 A N 0.782 123.465 122.820 -0.228 0.000 2.569 228 A HA 0.999 5.296 4.320 -0.039 0.000 0.290 228 A C 0.656 177.872 177.584 -0.613 0.000 1.136 228 A CA 0.271 52.169 52.037 -0.231 0.000 0.710 228 A CB 1.295 20.384 19.000 0.148 0.000 1.303 228 A HN 2.516 nan 8.150 nan 0.000 0.413 229 S N -1.119 114.307 115.700 -0.458 0.000 3.886 229 S HA -0.130 4.316 4.470 -0.039 0.000 0.398 229 S C -0.626 173.769 174.600 -0.340 0.000 0.931 229 S CA 0.498 58.441 58.200 -0.428 0.000 1.217 229 S CB -1.950 60.872 63.200 -0.631 0.000 0.874 229 S HN 1.060 nan 8.310 nan 0.000 0.521 230 F N 1.988 121.977 119.950 0.064 0.000 2.385 230 F HA 0.568 5.071 4.527 -0.040 0.000 0.336 230 F C 1.664 177.561 175.800 0.163 0.000 1.100 230 F CA -0.957 57.113 58.000 0.117 0.000 1.116 230 F CB 0.696 39.779 39.000 0.139 0.000 1.166 230 F HN 0.134 nan 8.300 nan 0.000 0.511 231 R N 1.475 122.170 120.500 0.325 0.000 2.173 231 R HA 0.118 4.435 4.340 -0.039 0.000 0.208 231 R C -0.154 176.323 176.300 0.294 0.000 1.035 231 R CA 0.497 56.750 56.100 0.254 0.000 1.004 231 R CB -0.358 30.046 30.300 0.173 0.000 0.917 231 R HN 0.832 nan 8.270 nan 0.000 0.462 232 N N -1.567 117.265 118.700 0.221 0.000 2.825 232 N HA 0.008 4.724 4.740 -0.039 0.000 0.253 232 N C 0.066 175.351 175.510 -0.375 0.000 1.426 232 N CA -0.603 52.455 53.050 0.014 0.000 0.851 232 N CB 0.987 39.492 38.487 0.031 0.000 1.470 232 N HN -0.223 nan 8.380 nan 0.000 0.517 233 L N 0.794 121.622 121.223 -0.659 0.000 2.240 233 L HA 0.042 4.359 4.340 -0.039 0.000 0.211 233 L C 1.442 178.065 176.870 -0.411 0.000 1.106 233 L CA 1.638 56.011 54.840 -0.779 0.000 0.793 233 L CB -0.778 40.850 42.059 -0.719 0.000 0.927 233 L HN 0.555 nan 8.230 nan 0.000 0.446 234 D N -0.240 120.014 120.400 -0.243 0.000 2.144 234 D HA -0.199 4.418 4.640 -0.039 0.000 0.199 234 D C 1.955 178.175 176.300 -0.134 0.000 0.984 234 D CA 1.174 55.084 54.000 -0.149 0.000 0.834 234 D CB 0.071 40.827 40.800 -0.073 0.000 0.955 234 D HN 0.481 nan 8.370 nan 0.000 0.465 235 E N 0.304 120.443 120.200 -0.102 0.000 2.070 235 E HA -0.164 4.162 4.350 -0.039 0.000 0.197 235 E C 2.340 178.822 176.600 -0.197 0.000 1.004 235 E CA 0.627 57.015 56.400 -0.020 0.000 0.805 235 E CB -0.094 29.735 29.700 0.215 0.000 0.744 235 E HN 0.304 nan 8.360 nan 0.000 0.451 236 I N 1.041 121.296 120.570 -0.526 0.000 2.179 236 I HA -0.293 3.854 4.170 -0.039 0.000 0.242 236 I C 2.323 178.227 176.117 -0.354 0.000 1.088 236 I CA 1.269 62.142 61.300 -0.712 0.000 1.357 236 I CB -0.136 37.386 38.000 -0.796 0.000 1.051 236 I HN 0.014 nan 8.210 nan 0.000 0.409 237 K N 0.352 120.589 120.400 -0.272 0.000 2.057 237 K HA -0.175 4.122 4.320 -0.039 0.000 0.207 237 K C 2.015 178.537 176.600 -0.130 0.000 1.049 237 K CA 1.139 57.319 56.287 -0.178 0.000 0.931 237 K CB -0.135 32.274 32.500 -0.151 0.000 0.714 237 K HN 0.233 nan 8.250 nan 0.000 0.440 238 E N 0.733 120.867 120.200 -0.109 0.000 2.209 238 E HA -0.162 4.165 4.350 -0.039 0.000 0.196 238 E C 1.584 178.140 176.600 -0.072 0.000 0.993 238 E CA 1.033 57.393 56.400 -0.068 0.000 0.819 238 E CB 0.011 29.692 29.700 -0.032 0.000 0.745 238 E HN 0.362 nan 8.360 nan 0.000 0.477 239 L N 0.461 121.630 121.223 -0.090 0.000 2.700 239 L HA 0.253 4.570 4.340 -0.039 0.000 0.234 239 L C 0.667 177.452 176.870 -0.143 0.000 1.156 239 L CA -0.535 54.249 54.840 -0.094 0.000 0.946 239 L CB 0.110 42.163 42.059 -0.011 0.000 1.216 239 L HN -0.156 nan 8.230 nan 0.000 0.493 240 A N 0.400 123.138 122.820 -0.136 0.000 2.566 240 A HA 0.355 4.652 4.320 -0.039 0.000 0.245 240 A C 1.430 178.925 177.584 -0.149 0.000 1.056 240 A CA 1.025 52.986 52.037 -0.126 0.000 0.757 240 A CB -0.238 18.702 19.000 -0.100 0.000 0.979 240 A HN 0.642 nan 8.150 nan 0.000 0.508 241 G N 0.674 109.391 108.800 -0.138 0.000 2.213 241 G HA2 -0.229 3.708 3.960 -0.039 0.000 0.226 241 G HA3 -0.229 3.708 3.960 -0.039 0.000 0.226 241 G C 0.734 175.460 174.900 -0.291 0.000 0.992 241 G CA 0.142 45.142 45.100 -0.167 0.000 0.632 241 G HN 1.463 nan 8.290 nan 0.000 0.511 242 C N 1.560 120.666 119.300 -0.323 0.000 2.702 242 C HA 0.352 4.789 4.460 -0.039 0.000 0.411 242 C C 2.145 177.177 174.990 0.071 0.000 1.286 242 C CA 0.616 59.506 59.018 -0.214 0.000 1.979 242 C CB -0.110 27.586 27.740 -0.073 0.000 2.728 242 C HN 0.544 nan 8.230 nan 0.000 0.652 243 D N 1.284 121.839 120.400 0.259 0.000 2.106 243 D HA -0.081 4.535 4.640 -0.039 0.000 0.191 243 D C 0.088 176.466 176.300 0.130 0.000 0.997 243 D CA 1.745 55.873 54.000 0.214 0.000 0.834 243 D CB -0.014 40.919 40.800 0.220 0.000 0.956 243 D HN 0.401 nan 8.370 nan 0.000 0.448 244 L N -0.763 120.535 121.223 0.125 0.000 2.393 244 L HA 0.473 4.790 4.340 -0.039 0.000 0.260 244 L C -0.790 176.153 176.870 0.122 0.000 1.002 244 L CA -0.496 54.407 54.840 0.104 0.000 0.818 244 L CB 2.543 44.661 42.059 0.099 0.000 1.369 244 L HN -0.216 nan 8.230 nan 0.000 0.412 245 L N 0.726 122.022 121.223 0.122 0.000 2.438 245 L HA 0.559 4.876 4.340 -0.039 0.000 0.270 245 L C -0.808 176.179 176.870 0.195 0.000 0.972 245 L CA -0.402 54.555 54.840 0.194 0.000 0.831 245 L CB 2.417 44.536 42.059 0.101 0.000 1.273 245 L HN 0.548 nan 8.230 nan 0.000 0.405 246 T N 4.486 119.205 114.554 0.275 0.000 2.743 246 T HA 0.633 4.960 4.350 -0.039 0.000 0.293 246 T C -0.175 174.697 174.700 0.286 0.000 0.945 246 T CA -0.019 62.205 62.100 0.206 0.000 1.030 246 T CB 0.558 69.513 68.868 0.146 0.000 0.912 246 T HN 0.257 nan 8.240 nan 0.000 0.483 247 I N 2.347 123.020 120.570 0.172 0.000 2.533 247 I HA 0.501 4.647 4.170 -0.039 0.000 0.290 247 I C 0.480 176.638 176.117 0.067 0.000 1.056 247 I CA -1.340 60.069 61.300 0.182 0.000 1.057 247 I CB 1.751 39.810 38.000 0.098 0.000 1.240 247 I HN 0.636 nan 8.210 nan 0.000 0.423 248 A N 7.490 130.349 122.820 0.065 0.000 2.565 248 A HA 0.169 4.466 4.320 -0.039 0.000 0.237 248 A C -1.718 175.732 177.584 -0.224 0.000 1.053 248 A CA -0.505 51.435 52.037 -0.162 0.000 0.755 248 A CB -0.355 18.427 19.000 -0.364 0.000 0.980 248 A HN 0.597 nan 8.150 nan 0.000 0.506 249 P HA -0.260 nan 4.420 nan 0.000 0.217 249 P C 1.389 178.554 177.300 -0.224 0.000 1.151 249 P CA 2.173 64.964 63.100 -0.516 0.000 0.849 249 P CB 0.048 31.104 31.700 -1.073 0.000 0.787 250 K N -1.743 118.521 120.400 -0.227 0.000 2.148 250 K HA -0.115 4.182 4.320 -0.039 0.000 0.204 250 K C 1.668 178.275 176.600 0.011 0.000 1.050 250 K CA 1.404 57.613 56.287 -0.130 0.000 0.942 250 K CB -0.953 31.424 32.500 -0.205 0.000 0.724 250 K HN 0.022 nan 8.250 nan 0.000 0.446 251 F N 1.540 121.454 119.950 -0.059 0.000 2.206 251 F HA -0.010 4.528 4.527 0.019 0.000 0.298 251 F C 2.062 177.827 175.800 -0.059 0.000 1.090 251 F CA 0.098 58.064 58.000 -0.056 0.000 1.323 251 F CB -0.718 38.243 39.000 -0.065 0.000 1.028 251 F HN -0.088 nan 8.300 nan 0.000 0.492 252 L N 0.482 121.777 121.223 0.120 0.000 1.990 252 L HA -0.233 4.084 4.340 -0.039 0.000 0.213 252 L C 2.298 179.201 176.870 0.055 0.000 1.072 252 L CA 1.742 56.613 54.840 0.051 0.000 0.755 252 L CB -1.332 40.728 42.059 0.001 0.000 0.889 252 L HN 0.204 nan 8.230 nan 0.000 0.432 253 E N -1.052 119.183 120.200 0.058 0.000 2.085 253 E HA -0.283 4.044 4.350 -0.039 0.000 0.194 253 E C 2.042 178.679 176.600 0.061 0.000 0.994 253 E CA 1.256 57.693 56.400 0.062 0.000 0.801 253 E CB -0.099 29.639 29.700 0.064 0.000 0.743 253 E HN 0.430 nan 8.360 nan 0.000 0.453 254 E N 1.385 121.636 120.200 0.084 0.000 2.072 254 E HA -0.146 4.181 4.350 -0.039 0.000 0.191 254 E C 1.979 178.600 176.600 0.035 0.000 0.985 254 E CA 0.921 57.366 56.400 0.074 0.000 0.801 254 E CB -0.242 29.532 29.700 0.124 0.000 0.750 254 E HN 0.211 nan 8.360 nan 0.000 0.452 255 L N 0.356 121.595 121.223 0.026 0.000 2.079 255 L HA -0.168 4.149 4.340 -0.039 0.000 0.210 255 L C 2.705 179.577 176.870 0.002 0.000 1.081 255 L CA 1.698 56.534 54.840 -0.006 0.000 0.752 255 L CB -0.461 41.586 42.059 -0.021 0.000 0.896 255 L HN 0.151 nan 8.230 nan 0.000 0.433 256 K N 0.289 120.700 120.400 0.018 0.000 2.097 256 K HA -0.203 4.094 4.320 -0.039 0.000 0.205 256 K C 2.352 178.962 176.600 0.017 0.000 1.050 256 K CA 1.077 57.376 56.287 0.019 0.000 0.938 256 K CB -0.000 32.518 32.500 0.030 0.000 0.718 256 K HN 0.113 nan 8.250 nan 0.000 0.442 257 R N 1.062 121.574 120.500 0.021 0.000 2.115 257 R HA -0.051 4.266 4.340 -0.039 0.000 0.230 257 R C -0.150 176.156 176.300 0.010 0.000 1.111 257 R CA 0.853 56.964 56.100 0.018 0.000 0.976 257 R CB 0.119 30.433 30.300 0.024 0.000 0.870 257 R HN 0.260 nan 8.270 nan 0.000 0.445 258 E N 1.194 121.396 120.200 0.004 0.000 2.366 258 E HA 0.035 4.362 4.350 -0.039 0.000 0.266 258 E C -0.533 176.064 176.600 -0.006 0.000 1.051 258 E CA -0.059 56.339 56.400 -0.004 0.000 0.884 258 E CB 1.192 30.883 29.700 -0.015 0.000 1.006 258 E HN 0.239 nan 8.360 nan 0.000 0.417 259 K N 0.454 120.850 120.400 -0.007 0.000 2.313 259 K HA 0.823 5.119 4.320 -0.039 0.000 0.235 259 K C 0.193 176.787 176.600 -0.012 0.000 1.035 259 K CA -0.550 55.733 56.287 -0.008 0.000 0.868 259 K CB 2.022 34.520 32.500 -0.004 0.000 1.232 259 K HN 0.622 nan 8.250 nan 0.000 0.459 260 G N -0.534 108.259 108.800 -0.011 0.000 2.265 260 G HA2 0.032 3.969 3.960 -0.039 0.000 0.246 260 G HA3 0.032 3.969 3.960 -0.039 0.000 0.246 260 G C -1.683 173.208 174.900 -0.015 0.000 1.299 260 G CA -0.441 44.651 45.100 -0.013 0.000 1.117 260 G HN 0.561 nan 8.290 nan 0.000 0.485 261 V N 0.672 120.576 119.914 -0.017 0.000 2.448 261 V HA 0.673 4.770 4.120 -0.039 0.000 0.295 261 V C -0.330 175.749 176.094 -0.025 0.000 1.025 261 V CA -0.559 61.731 62.300 -0.018 0.000 0.859 261 V CB 1.354 33.169 31.823 -0.014 0.000 0.988 261 V HN 0.949 nan 8.190 nan 0.000 0.431 262 L N 6.536 127.742 121.223 -0.028 0.000 2.287 262 L HA 0.580 4.897 4.340 -0.039 0.000 0.287 262 L C -0.373 176.477 176.870 -0.033 0.000 1.022 262 L CA -0.019 54.798 54.840 -0.037 0.000 0.814 262 L CB 0.984 43.016 42.059 -0.045 0.000 1.217 262 L HN 0.406 nan 8.230 nan 0.000 0.420 263 I N 4.892 125.442 120.570 -0.034 0.000 2.441 263 I HA 0.219 4.365 4.170 -0.039 0.000 0.287 263 I C 0.814 176.909 176.117 -0.038 0.000 1.049 263 I CA -0.106 61.177 61.300 -0.029 0.000 1.381 263 I CB 0.752 38.737 38.000 -0.025 0.000 1.409 263 I HN 0.667 nan 8.210 nan 0.000 0.523 264 R N 6.303 126.785 120.500 -0.031 0.000 2.459 264 R HA 0.031 4.348 4.340 -0.039 0.000 0.301 264 R C 0.917 177.193 176.300 -0.040 0.000 1.286 264 R CA 0.087 56.163 56.100 -0.039 0.000 1.046 264 R CB 0.216 30.503 30.300 -0.022 0.000 1.071 264 R HN 0.560 nan 8.270 nan 0.000 0.512 265 K N 2.379 122.743 120.400 -0.060 0.000 2.116 265 K HA -0.038 4.259 4.320 -0.039 0.000 0.203 265 K C 0.225 176.788 176.600 -0.061 0.000 1.052 265 K CA 0.763 57.020 56.287 -0.048 0.000 0.952 265 K CB 0.176 32.646 32.500 -0.051 0.000 0.729 265 K HN 0.283 nan 8.250 nan 0.000 0.446 266 L N 2.958 124.083 121.223 -0.163 0.000 2.375 266 L HA 0.025 4.342 4.340 -0.039 0.000 0.276 266 L C -0.012 176.785 176.870 -0.121 0.000 1.162 266 L CA 0.499 55.143 54.840 -0.327 0.000 0.991 266 L CB 0.449 41.967 42.059 -0.902 0.000 1.315 266 L HN 0.173 nan 8.230 nan 0.000 0.431 267 D N 0.342 120.815 120.400 0.122 0.000 2.582 267 D HA 0.201 4.817 4.640 -0.039 0.000 0.246 267 D C 0.428 176.854 176.300 0.209 0.000 1.334 267 D CA -0.277 53.818 54.000 0.157 0.000 0.805 267 D CB 0.273 41.118 40.800 0.074 0.000 1.087 267 D HN 0.241 nan 8.370 nan 0.000 0.499 268 A N 0.580 123.590 122.820 0.316 0.000 2.386 268 A HA 0.607 4.904 4.320 -0.039 0.000 0.248 268 A C 0.593 178.247 177.584 0.118 0.000 1.082 268 A CA 0.057 52.206 52.037 0.187 0.000 0.789 268 A CB 0.447 19.553 19.000 0.177 0.000 1.025 268 A HN 0.430 nan 8.150 nan 0.000 0.490 269 S N -0.099 115.638 115.700 0.063 0.000 2.697 269 S HA 0.684 5.131 4.470 -0.039 0.000 0.289 269 S C -0.177 174.423 174.600 -0.001 0.000 1.149 269 S CA -0.502 57.714 58.200 0.027 0.000 0.850 269 S CB 0.617 63.835 63.200 0.031 0.000 1.151 269 S HN 0.789 nan 8.310 nan 0.000 0.491 270 T N 2.020 116.560 114.554 -0.024 0.000 2.933 270 T HA 0.222 4.548 4.350 -0.039 0.000 0.306 270 T C -0.229 174.449 174.700 -0.036 0.000 1.045 270 T CA 0.262 62.333 62.100 -0.049 0.000 1.143 270 T CB -0.268 68.561 68.868 -0.065 0.000 1.003 270 T HN 0.511 nan 8.240 nan 0.000 0.540 271 K N 2.002 122.373 120.400 -0.048 0.000 2.371 271 K HA 0.590 4.886 4.320 -0.039 0.000 0.251 271 K C -0.766 175.804 176.600 -0.051 0.000 0.934 271 K CA -0.714 55.553 56.287 -0.033 0.000 0.798 271 K CB 2.087 34.580 32.500 -0.012 0.000 1.204 271 K HN 0.472 nan 8.250 nan 0.000 0.427 272 I N 3.722 124.269 120.570 -0.039 0.000 2.382 272 I HA 0.280 4.427 4.170 -0.039 0.000 0.285 272 I C -0.690 175.409 176.117 -0.030 0.000 1.007 272 I CA -0.465 60.809 61.300 -0.044 0.000 1.142 272 I CB 1.005 38.979 38.000 -0.043 0.000 1.289 272 I HN 0.753 nan 8.210 nan 0.000 0.453 273 N N 3.693 122.375 118.700 -0.030 0.000 3.308 273 N HA 0.173 4.890 4.740 -0.039 0.000 0.276 273 N C -0.522 174.977 175.510 -0.019 0.000 1.533 273 N CA -0.910 52.130 53.050 -0.017 0.000 0.878 273 N CB 0.194 38.678 38.487 -0.004 0.000 1.566 273 N HN 0.319 nan 8.380 nan 0.000 0.546 274 N N -1.041 117.653 118.700 -0.011 0.000 2.314 274 N HA 0.045 4.762 4.740 -0.039 0.000 0.200 274 N C -0.633 174.869 175.510 -0.014 0.000 1.135 274 N CA -0.173 52.869 53.050 -0.013 0.000 0.835 274 N CB -0.617 37.865 38.487 -0.009 0.000 0.989 274 N HN 0.651 nan 8.380 nan 0.000 0.478 275 S N 0.557 116.253 115.700 -0.006 0.000 2.573 275 S HA 0.178 4.625 4.470 -0.039 0.000 0.277 275 S C 0.626 175.194 174.600 -0.052 0.000 1.346 275 S CA -0.758 57.441 58.200 -0.002 0.000 1.034 275 S CB 0.627 63.858 63.200 0.050 0.000 0.879 275 S HN 0.085 nan 8.310 nan 0.000 0.528 276 I N 2.117 122.610 120.570 -0.128 0.000 2.692 276 I HA 0.072 4.219 4.170 -0.039 0.000 0.284 276 I C 0.338 176.277 176.117 -0.297 0.000 1.159 276 I CA 0.123 61.269 61.300 -0.257 0.000 1.423 276 I CB -0.099 37.650 38.000 -0.419 0.000 1.380 276 I HN 0.680 nan 8.210 nan 0.000 0.580 277 D N 6.924 127.232 120.400 -0.153 0.000 2.380 277 D HA 0.173 4.790 4.640 -0.039 0.000 0.230 277 D C -0.357 175.959 176.300 0.027 0.000 1.154 277 D CA -0.167 53.843 54.000 0.017 0.000 0.859 277 D CB 0.378 41.214 40.800 0.059 0.000 1.045 277 D HN 0.170 nan 8.370 nan 0.000 0.495 278 Y N 1.881 122.381 120.300 0.334 0.000 2.411 278 Y HA 0.131 4.658 4.550 -0.038 0.000 0.333 278 Y C 1.198 177.182 175.900 0.140 0.000 1.186 278 Y CA 0.039 58.232 58.100 0.155 0.000 1.381 278 Y CB 0.738 39.297 38.460 0.165 0.000 1.273 278 Y HN -0.077 nan 8.280 nan 0.000 0.546 279 K N 3.469 123.948 120.400 0.132 0.000 2.422 279 K HA 0.484 4.781 4.320 -0.039 0.000 0.251 279 K C -1.731 174.843 176.600 -0.043 0.000 0.933 279 K CA -0.845 55.529 56.287 0.144 0.000 0.798 279 K CB 2.190 34.763 32.500 0.121 0.000 1.238 279 K HN 0.453 nan 8.250 nan 0.000 0.428 280 F N 1.606 121.675 119.950 0.198 0.000 2.532 280 F HA 0.247 4.751 4.527 -0.038 0.000 0.365 280 F C 0.756 176.716 175.800 0.265 0.000 1.112 280 F CA -0.769 57.361 58.000 0.217 0.000 1.082 280 F CB 1.284 40.445 39.000 0.269 0.000 1.319 280 F HN 0.227 nan 8.300 nan 0.000 0.457 281 E N 1.456 121.822 120.200 0.278 0.000 2.385 281 E HA 0.051 4.378 4.350 -0.039 0.000 0.254 281 E C 1.386 177.923 176.600 -0.104 0.000 1.228 281 E CA -0.160 56.359 56.400 0.198 0.000 0.956 281 E CB 0.572 30.346 29.700 0.124 0.000 1.116 281 E HN 0.716 nan 8.360 nan 0.000 0.507 282 E N 1.042 120.934 120.200 -0.514 0.000 2.065 282 E HA -0.294 4.032 4.350 -0.039 0.000 0.201 282 E C 1.780 178.056 176.600 -0.539 0.000 1.016 282 E CA 1.937 57.606 56.400 -1.218 0.000 0.818 282 E CB 0.070 29.140 29.700 -1.051 0.000 0.749 282 E HN 0.340 nan 8.360 nan 0.000 0.453 283 K N 0.126 120.373 120.400 -0.255 0.000 2.026 283 K HA -0.193 4.103 4.320 -0.039 0.000 0.208 283 K C 1.921 178.504 176.600 -0.028 0.000 1.048 283 K CA 1.871 58.087 56.287 -0.119 0.000 0.929 283 K CB -0.024 32.432 32.500 -0.073 0.000 0.713 283 K HN 0.141 nan 8.250 nan 0.000 0.439 284 D N -0.124 120.293 120.400 0.028 0.000 2.144 284 D HA -0.173 4.443 4.640 -0.039 0.000 0.199 284 D C 1.702 178.154 176.300 0.254 0.000 0.984 284 D CA 0.933 55.008 54.000 0.125 0.000 0.834 284 D CB -0.157 40.716 40.800 0.121 0.000 0.955 284 D HN 0.199 nan 8.370 nan 0.000 0.465 285 F N 1.983 121.991 119.950 0.096 0.000 2.069 285 F HA -0.187 4.317 4.527 -0.038 0.000 0.298 285 F C 2.508 178.304 175.800 -0.006 0.000 1.113 285 F CA 1.511 59.556 58.000 0.076 0.000 1.214 285 F CB 0.061 39.076 39.000 0.024 0.000 0.978 285 F HN -0.205 nan 8.300 nan 0.000 0.474 286 R N 0.242 120.857 120.500 0.192 0.000 2.073 286 R HA -0.166 4.150 4.340 -0.039 0.000 0.234 286 R C 2.276 178.578 176.300 0.003 0.000 1.134 286 R CA 1.897 58.051 56.100 0.090 0.000 0.952 286 R CB -0.787 29.526 30.300 0.022 0.000 0.850 286 R HN 0.380 nan 8.270 nan 0.000 0.433 287 L N 0.498 121.724 121.223 0.005 0.000 2.017 287 L HA -0.127 4.190 4.340 -0.039 0.000 0.208 287 L C 1.388 178.247 176.870 -0.019 0.000 1.073 287 L CA 0.762 55.600 54.840 -0.004 0.000 0.745 287 L CB -0.417 41.648 42.059 0.011 0.000 0.894 287 L HN 0.093 nan 8.230 nan 0.000 0.432 291 E N 0.448 120.611 120.200 -0.060 0.000 2.285 291 E HA 0.010 4.337 4.350 -0.039 0.000 0.194 291 E C 0.000 176.552 176.600 -0.080 0.000 0.997 291 E CA 0.647 57.017 56.400 -0.051 0.000 0.845 291 E CB -0.025 29.653 29.700 -0.036 0.000 0.782 291 E HN 0.434 nan 8.360 nan 0.000 0.491 292 D N 1.614 121.938 120.400 -0.127 0.000 2.485 292 D HA 0.039 4.656 4.640 -0.039 0.000 0.221 292 D C -0.001 176.144 176.300 -0.258 0.000 1.112 292 D CA -0.139 53.744 54.000 -0.195 0.000 0.911 292 D CB 0.190 40.864 40.800 -0.211 0.000 1.019 292 D HN -0.043 nan 8.370 nan 0.000 0.516 296 S N 0.807 116.354 115.700 -0.255 0.000 2.351 296 S HA -0.190 4.257 4.470 -0.039 0.000 0.220 296 S C 1.710 176.226 174.600 -0.139 0.000 1.035 296 S CA 1.952 60.068 58.200 -0.139 0.000 1.031 296 S CB -0.357 62.781 63.200 -0.104 0.000 0.928 296 S HN 0.649 nan 8.310 nan 0.000 0.433 297 E N 0.671 120.760 120.200 -0.185 0.000 2.077 297 E HA -0.114 4.213 4.350 -0.039 0.000 0.193 297 E C 2.149 178.637 176.600 -0.187 0.000 0.989 297 E CA 0.758 57.092 56.400 -0.110 0.000 0.800 297 E CB -0.042 29.678 29.700 0.032 0.000 0.746 297 E HN 0.209 nan 8.360 nan 0.000 0.452 298 K N 0.699 120.841 120.400 -0.430 0.000 2.097 298 K HA -0.106 4.191 4.320 -0.039 0.000 0.205 298 K C 2.201 178.551 176.600 -0.416 0.000 1.050 298 K CA 0.445 56.356 56.287 -0.626 0.000 0.938 298 K CB -0.398 31.287 32.500 -1.359 0.000 0.718 298 K HN 0.101 nan 8.250 nan 0.000 0.442 299 L N 1.706 122.786 121.223 -0.239 0.000 2.017 299 L HA -0.194 4.123 4.340 -0.039 0.000 0.208 299 L C 2.231 179.113 176.870 0.020 0.000 1.073 299 L CA 2.191 57.079 54.840 0.080 0.000 0.745 299 L CB -0.967 41.172 42.059 0.133 0.000 0.894 299 L HN 0.222 nan 8.230 nan 0.000 0.432 300 S N -1.353 114.357 115.700 0.016 0.000 2.355 300 S HA -0.234 4.212 4.470 -0.039 0.000 0.222 300 S C 1.935 176.543 174.600 0.012 0.000 1.031 300 S CA 1.005 59.242 58.200 0.062 0.000 0.993 300 S CB -0.894 62.344 63.200 0.065 0.000 0.859 300 S HN 0.640 nan 8.310 nan 0.000 0.453 301 E N 2.020 122.204 120.200 -0.026 0.000 2.070 301 E HA -0.167 4.159 4.350 -0.039 0.000 0.197 301 E C 2.188 178.748 176.600 -0.066 0.000 1.004 301 E CA 1.500 57.881 56.400 -0.032 0.000 0.805 301 E CB -0.914 28.764 29.700 -0.037 0.000 0.744 301 E HN 0.623 nan 8.360 nan 0.000 0.451 302 G N 1.217 109.948 108.800 -0.116 0.000 2.418 302 G HA2 -0.231 3.705 3.960 -0.039 0.000 0.217 302 G HA3 -0.231 3.705 3.960 -0.039 0.000 0.217 302 G C 1.663 176.247 174.900 -0.527 0.000 1.158 302 G CA 0.910 45.829 45.100 -0.302 0.000 0.771 302 G HN 0.273 nan 8.290 nan 0.000 0.545 303 I N 0.843 121.234 120.570 -0.300 0.000 2.179 303 I HA -0.185 3.962 4.170 -0.039 0.000 0.242 303 I C 3.025 179.125 176.117 -0.028 0.000 1.088 303 I CA 1.547 62.745 61.300 -0.170 0.000 1.357 303 I CB -0.438 37.532 38.000 -0.050 0.000 1.051 303 I HN 0.101 nan 8.210 nan 0.000 0.409 304 T N 0.321 114.875 114.554 -0.000 0.000 2.720 304 T HA -0.156 4.171 4.350 -0.039 0.000 0.268 304 T C 1.903 176.638 174.700 0.058 0.000 1.037 304 T CA 1.562 63.687 62.100 0.043 0.000 1.144 304 T CB -0.800 68.090 68.868 0.036 0.000 0.864 304 T HN 0.600 nan 8.240 nan 0.000 0.444 305 G N 0.828 109.648 108.800 0.034 0.000 2.418 305 G HA2 -0.153 3.783 3.960 -0.039 0.000 0.217 305 G HA3 -0.153 3.783 3.960 -0.039 0.000 0.217 305 G C 1.255 176.303 174.900 0.248 0.000 1.158 305 G CA 0.381 45.542 45.100 0.102 0.000 0.771 305 G HN 0.371 nan 8.290 nan 0.000 0.545 306 F N 1.897 121.881 119.950 0.056 0.000 2.134 306 F HA -0.010 4.493 4.527 -0.041 0.000 0.299 306 F C 3.029 178.846 175.800 0.028 0.000 1.097 306 F CA 0.891 58.916 58.000 0.042 0.000 1.264 306 F CB -0.923 38.100 39.000 0.038 0.000 1.001 306 F HN 0.114 nan 8.300 nan 0.000 0.479 307 S N -0.321 115.514 115.700 0.225 0.000 2.368 307 S HA -0.186 4.261 4.470 -0.039 0.000 0.224 307 S C 2.092 176.752 174.600 0.100 0.000 1.029 307 S CA 1.079 59.359 58.200 0.134 0.000 0.988 307 S CB -0.251 63.014 63.200 0.110 0.000 0.838 307 S HN 0.317 nan 8.310 nan 0.000 0.462 308 K N 1.479 121.938 120.400 0.099 0.000 2.032 308 K HA -0.115 4.182 4.320 -0.039 0.000 0.209 308 K C 2.203 178.840 176.600 0.062 0.000 1.048 308 K CA 1.345 57.675 56.287 0.071 0.000 0.927 308 K CB -0.355 32.185 32.500 0.067 0.000 0.712 308 K HN 0.310 nan 8.250 nan 0.000 0.441 309 A N 1.293 124.161 122.820 0.079 0.000 1.930 309 A HA -0.128 4.169 4.320 -0.039 0.000 0.217 309 A C 2.099 179.695 177.584 0.019 0.000 1.175 309 A CA 1.272 53.336 52.037 0.045 0.000 0.627 309 A CB -0.471 18.557 19.000 0.048 0.000 0.815 309 A HN 0.489 nan 8.150 nan 0.000 0.443 310 I N -0.542 120.046 120.570 0.029 0.000 2.394 310 I HA -0.211 3.936 4.170 -0.039 0.000 0.251 310 I C 2.242 178.365 176.117 0.009 0.000 1.136 310 I CA 1.414 62.719 61.300 0.008 0.000 1.425 310 I CB -0.130 37.876 38.000 0.011 0.000 1.079 310 I HN 0.437 nan 8.210 nan 0.000 0.425 311 E N 0.481 120.695 120.200 0.024 0.000 2.077 311 E HA -0.259 4.068 4.350 -0.039 0.000 0.193 311 E C 1.958 178.565 176.600 0.011 0.000 0.989 311 E CA 1.443 57.855 56.400 0.020 0.000 0.800 311 E CB -0.037 29.680 29.700 0.028 0.000 0.746 311 E HN 0.573 nan 8.360 nan 0.000 0.452 312 E N 0.524 120.730 120.200 0.011 0.000 2.110 312 E HA -0.193 4.134 4.350 -0.039 0.000 0.193 312 E C 2.088 178.682 176.600 -0.009 0.000 0.988 312 E CA 0.556 56.958 56.400 0.003 0.000 0.804 312 E CB -0.060 29.643 29.700 0.005 0.000 0.745 312 E HN 0.107 nan 8.360 nan 0.000 0.458 313 L N 1.809 123.021 121.223 -0.019 0.000 2.012 313 L HA -0.218 4.099 4.340 -0.039 0.000 0.210 313 L C 1.873 178.728 176.870 -0.026 0.000 1.073 313 L CA 1.901 56.719 54.840 -0.036 0.000 0.748 313 L CB -0.311 41.717 42.059 -0.051 0.000 0.891 313 L HN 0.030 nan 8.230 nan 0.000 0.431 314 E N -0.724 119.467 120.200 -0.015 0.000 2.085 314 E HA -0.229 4.098 4.350 -0.039 0.000 0.194 314 E C 2.053 178.651 176.600 -0.003 0.000 0.994 314 E CA 1.311 57.706 56.400 -0.009 0.000 0.801 314 E CB -0.121 29.579 29.700 -0.001 0.000 0.743 314 E HN 0.510 nan 8.360 nan 0.000 0.453 315 E N 0.618 120.818 120.200 -0.000 0.000 2.077 315 E HA -0.180 4.147 4.350 -0.039 0.000 0.193 315 E C 2.169 178.770 176.600 0.001 0.000 0.989 315 E CA 0.575 56.977 56.400 0.003 0.000 0.800 315 E CB -0.252 29.452 29.700 0.006 0.000 0.746 315 E HN 0.175 nan 8.360 nan 0.000 0.452 316 L N 0.786 122.006 121.223 -0.005 0.000 2.046 316 L HA -0.123 4.193 4.340 -0.039 0.000 0.208 316 L C 2.218 179.086 176.870 -0.004 0.000 1.077 316 L CA 1.425 56.261 54.840 -0.006 0.000 0.747 316 L CB -0.572 41.478 42.059 -0.016 0.000 0.896 316 L HN 0.058 nan 8.230 nan 0.000 0.432 317 L N -0.903 120.314 121.223 -0.009 0.000 2.046 317 L HA -0.242 4.075 4.340 -0.039 0.000 0.208 317 L C 2.572 179.444 176.870 0.004 0.000 1.077 317 L CA 1.503 56.339 54.840 -0.007 0.000 0.747 317 L CB -0.569 41.479 42.059 -0.019 0.000 0.896 317 L HN 0.299 nan 8.230 nan 0.000 0.432 318 I N -0.184 120.390 120.570 0.007 0.000 2.163 318 I HA -0.303 3.843 4.170 -0.039 0.000 0.243 318 I C 2.476 178.604 176.117 0.017 0.000 1.085 318 I CA 1.474 62.783 61.300 0.015 0.000 1.347 318 I CB -0.328 37.681 38.000 0.015 0.000 1.044 318 I HN 0.316 nan 8.210 nan 0.000 0.408 319 E N 0.284 120.492 120.200 0.014 0.000 2.106 319 E HA -0.189 4.138 4.350 -0.039 0.000 0.192 319 E C 2.335 178.947 176.600 0.018 0.000 0.984 319 E CA 0.730 57.140 56.400 0.015 0.000 0.806 319 E CB 0.024 29.731 29.700 0.012 0.000 0.750 319 E HN 0.314 nan 8.360 nan 0.000 0.458 320 R N 0.571 121.081 120.500 0.017 0.000 2.075 320 R HA -0.099 4.218 4.340 -0.039 0.000 0.232 320 R C 2.356 178.671 176.300 0.025 0.000 1.126 320 R CA 0.565 56.676 56.100 0.019 0.000 0.963 320 R CB -0.962 29.349 30.300 0.018 0.000 0.858 320 R HN 0.181 nan 8.270 nan 0.000 0.435 321 L N 0.804 122.043 121.223 0.027 0.000 2.012 321 L HA -0.141 4.176 4.340 -0.039 0.000 0.210 321 L C 2.389 179.283 176.870 0.040 0.000 1.073 321 L CA 2.012 56.874 54.840 0.036 0.000 0.748 321 L CB -0.998 41.086 42.059 0.040 0.000 0.891 321 L HN 0.144 nan 8.230 nan 0.000 0.431 322 S N -1.023 114.697 115.700 0.035 0.000 2.353 322 S HA -0.129 4.318 4.470 -0.039 0.000 0.222 322 S C 1.160 175.784 174.600 0.041 0.000 1.035 322 S CA 0.612 58.833 58.200 0.034 0.000 1.025 322 S CB -0.402 62.815 63.200 0.027 0.000 0.902 322 S HN 0.493 nan 8.310 nan 0.000 0.440 326 N N 1.583 120.320 118.700 0.061 0.000 2.069 326 N HA -0.249 4.467 4.740 -0.039 0.000 0.191 326 N C 1.777 177.323 175.510 0.060 0.000 1.031 326 N CA 2.170 55.251 53.050 0.051 0.000 0.852 326 N CB -0.053 38.465 38.487 0.051 0.000 1.018 326 N HN 0.285 nan 8.380 nan 0.000 0.423 327 H N 0.931 120.008 119.070 0.012 0.000 2.319 327 H HA -0.063 4.470 4.556 -0.039 0.000 0.297 327 H C 2.078 177.412 175.328 0.011 0.000 1.097 327 H CA 2.152 58.207 56.048 0.011 0.000 1.285 327 H CB 0.063 29.832 29.762 0.013 0.000 1.368 327 H HN 0.216 nan 8.280 nan 0.000 0.495 328 K N -0.101 120.313 120.400 0.022 0.000 2.063 328 K HA -0.127 4.169 4.320 -0.039 0.000 0.208 328 K C 2.333 178.891 176.600 -0.071 0.000 1.048 328 K CA 1.579 57.850 56.287 -0.026 0.000 0.928 328 K CB -0.144 32.381 32.500 0.041 0.000 0.713 328 K HN 0.332 nan 8.250 nan 0.000 0.442 329 L N 0.910 122.109 121.223 -0.041 0.000 2.201 329 L HA -0.095 4.222 4.340 -0.039 0.000 0.212 329 L C 2.183 179.018 176.870 -0.058 0.000 1.105 329 L CA 0.852 55.670 54.840 -0.037 0.000 0.775 329 L CB -0.338 41.713 42.059 -0.014 0.000 0.913 329 L HN 0.284 nan 8.230 nan 0.000 0.440 330 I N -5.260 115.255 120.570 -0.091 0.000 3.956 330 I HA 0.213 4.359 4.170 -0.039 0.000 0.333 330 I C 0.368 176.404 176.117 -0.135 0.000 1.302 330 I CA -0.146 61.100 61.300 -0.089 0.000 1.122 330 I CB 0.340 38.304 38.000 -0.060 0.000 1.013 330 I HN -0.102 nan 8.210 nan 0.000 0.405 331 S N 1.559 117.139 115.700 -0.200 0.000 2.509 331 S HA 0.868 5.315 4.470 -0.039 0.000 0.297 331 S C -0.015 174.518 174.600 -0.113 0.000 1.118 331 S CA -0.452 57.621 58.200 -0.211 0.000 1.074 331 S CB 1.997 64.953 63.200 -0.407 0.000 1.038 331 S HN 0.482 nan 8.310 nan 0.000 0.498 332 A N 0.000 122.776 122.820 -0.074 0.000 2.254 332 A HA 0.000 4.297 4.320 -0.039 0.000 0.244 332 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 332 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 332 A HN 0.000 nan 8.150 nan 0.000 0.486