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 1h2f_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATTLYLTRHG ETKWNVERRM QGWQDSPLTE KGRQDAMRLG KRLEAVELAA DATA SEQUENCE IYTSTSGRAL ETAEIVRGGR LIPIYQDERL REIHLGDWEG KTHDEIRQMD DATA SEQUENCE PIAFDHFWQA PHLYAPQRGE RFCDVQQRAL EAVQSIVDRH EGETVLIVTH DATA SEQUENCE GVVLKTLMAA FKDTPLDHLW SPPYMYGTSV TIIEVDGGTF HVAVEGDVSH DATA SEQUENCE IEEVKEV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 T N 1.514 116.071 114.554 0.005 0.000 2.952 3 T HA 0.648 4.997 4.350 -0.001 0.000 0.305 3 T C -0.376 174.348 174.700 0.040 0.000 1.064 3 T CA -0.311 61.813 62.100 0.041 0.000 1.008 3 T CB 1.838 70.740 68.868 0.056 0.000 1.078 3 T HN 0.468 nan 8.240 nan 0.000 0.459 4 T N 3.646 118.241 114.554 0.069 0.000 2.758 4 T HA 0.580 4.929 4.350 -0.001 0.000 0.285 4 T C -0.417 174.348 174.700 0.110 0.000 0.981 4 T CA -0.522 61.620 62.100 0.071 0.000 0.965 4 T CB 0.218 69.149 68.868 0.106 0.000 0.927 4 T HN 0.310 nan 8.240 nan 0.000 0.448 5 L N 3.943 125.202 121.223 0.060 0.000 2.305 5 L HA 0.490 4.830 4.340 -0.001 0.000 0.284 5 L C -0.996 175.905 176.870 0.051 0.000 1.013 5 L CA -1.038 53.859 54.840 0.094 0.000 0.819 5 L CB 1.007 43.110 42.059 0.073 0.000 1.227 5 L HN 0.598 nan 8.230 nan 0.000 0.417 6 Y N 4.082 124.402 120.300 0.034 0.000 2.326 6 Y HA 0.523 5.072 4.550 -0.001 0.000 0.337 6 Y C -0.036 175.891 175.900 0.045 0.000 1.023 6 Y CA -0.264 57.856 58.100 0.033 0.000 1.143 6 Y CB 1.304 39.775 38.460 0.018 0.000 1.183 6 Y HN 0.356 nan 8.280 nan 0.000 0.485 7 L N 3.282 124.588 121.223 0.138 0.000 2.346 7 L HA 0.731 5.071 4.340 -0.001 0.000 0.276 7 L C 0.045 176.979 176.870 0.107 0.000 1.006 7 L CA -0.565 54.345 54.840 0.116 0.000 0.817 7 L CB 2.238 44.356 42.059 0.098 0.000 1.272 7 L HN 0.566 nan 8.230 nan 0.000 0.421 8 T N 1.592 116.198 114.554 0.087 0.000 2.787 8 T HA 0.486 4.836 4.350 -0.001 0.000 0.297 8 T C -1.342 173.373 174.700 0.025 0.000 1.221 8 T CA -0.629 61.514 62.100 0.072 0.000 1.006 8 T CB 2.279 71.198 68.868 0.085 0.000 1.328 8 T HN 0.646 nan 8.240 nan 0.000 0.509 9 R N 0.744 121.246 120.500 0.003 0.000 2.778 9 R HA 0.529 4.868 4.340 -0.001 0.000 0.277 9 R C -0.435 175.803 176.300 -0.102 0.000 0.977 9 R CA -0.605 55.440 56.100 -0.091 0.000 0.950 9 R CB 0.718 30.935 30.300 -0.139 0.000 1.165 9 R HN 0.955 nan 8.270 nan 0.000 0.474 10 H N 0.443 119.494 119.070 -0.032 0.000 2.948 10 H HA 0.208 4.763 4.556 -0.001 0.000 0.351 10 H C 0.522 175.896 175.328 0.076 0.000 1.079 10 H CA 0.170 56.219 56.048 0.002 0.000 1.407 10 H CB 0.288 30.047 29.762 -0.006 0.000 1.373 10 H HN 0.750 nan 8.280 nan 0.000 0.605 11 G N 1.109 110.028 108.800 0.198 0.000 2.684 11 G HA2 0.028 3.988 3.960 -0.001 0.000 0.255 11 G HA3 0.028 3.988 3.960 -0.001 0.000 0.255 11 G C -0.479 174.575 174.900 0.257 0.000 1.219 11 G CA -0.589 44.614 45.100 0.171 0.000 0.901 11 G HN 0.938 nan 8.290 nan 0.000 0.548 12 E N -0.520 119.797 120.200 0.196 0.000 2.480 12 E HA 0.188 4.537 4.350 -0.001 0.000 0.258 12 E C 0.789 177.511 176.600 0.203 0.000 0.984 12 E CA 0.080 56.608 56.400 0.213 0.000 0.930 12 E CB 0.253 30.050 29.700 0.161 0.000 0.936 12 E HN 0.521 nan 8.360 nan 0.000 0.466 13 T N 1.184 115.876 114.554 0.231 0.000 2.922 13 T HA 0.239 4.588 4.350 -0.001 0.000 0.281 13 T C 1.015 175.815 174.700 0.167 0.000 1.005 13 T CA -0.740 61.453 62.100 0.156 0.000 0.982 13 T CB 1.410 70.338 68.868 0.101 0.000 1.158 13 T HN 0.537 nan 8.240 nan 0.000 0.566 14 K N -0.748 119.734 120.400 0.138 0.000 2.025 14 K HA -0.053 4.267 4.320 -0.001 0.000 0.207 14 K C 1.704 178.523 176.600 0.365 0.000 1.049 14 K CA 1.261 57.673 56.287 0.209 0.000 0.933 14 K CB -0.170 32.444 32.500 0.188 0.000 0.714 14 K HN 0.675 nan 8.250 nan 0.000 0.438 15 W N 1.578 122.923 121.300 0.076 0.000 2.425 15 W HA 0.002 4.661 4.660 -0.001 0.000 0.277 15 W C 1.582 178.160 176.519 0.097 0.000 1.231 15 W CA 0.626 58.018 57.345 0.078 0.000 1.248 15 W CB -1.070 28.443 29.460 0.087 0.000 1.117 15 W HN 0.282 nan 8.180 nan 0.000 0.568 16 N N -0.176 118.737 118.700 0.354 0.000 2.043 16 N HA -0.174 4.566 4.740 -0.001 0.000 0.193 16 N C 1.702 177.326 175.510 0.190 0.000 1.037 16 N CA 2.002 55.223 53.050 0.286 0.000 0.851 16 N CB -0.488 38.178 38.487 0.297 0.000 1.027 16 N HN -0.172 nan 8.380 nan 0.000 0.422 17 V N 1.719 121.736 119.914 0.171 0.000 2.287 17 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 17 V C 1.504 177.636 176.094 0.063 0.000 1.053 17 V CA 1.725 64.091 62.300 0.109 0.000 1.027 17 V CB -0.422 31.465 31.823 0.106 0.000 0.646 17 V HN 0.359 nan 8.190 nan 0.000 0.447 18 E N -0.146 120.098 120.200 0.073 0.000 2.511 18 E HA -0.005 4.344 4.350 -0.001 0.000 0.196 18 E C 0.186 176.739 176.600 -0.077 0.000 1.066 18 E CA -0.189 56.207 56.400 -0.007 0.000 0.871 18 E CB 0.066 29.753 29.700 -0.021 0.000 0.863 18 E HN 0.354 nan 8.360 nan 0.000 0.520 19 R N 0.335 120.801 120.500 -0.056 0.000 3.525 19 R HA -0.186 4.153 4.340 -0.001 0.000 0.276 19 R C -0.544 175.648 176.300 -0.179 0.000 1.116 19 R CA 0.555 56.538 56.100 -0.196 0.000 0.745 19 R CB -2.665 27.408 30.300 -0.380 0.000 1.185 19 R HN 0.232 nan 8.270 nan 0.000 0.454 20 R N 0.275 120.752 120.500 -0.039 0.000 2.338 20 R HA 0.446 4.786 4.340 -0.001 0.000 0.317 20 R C 0.660 177.067 176.300 0.178 0.000 0.968 20 R CA -0.577 55.476 56.100 -0.079 0.000 0.849 20 R CB 0.968 30.983 30.300 -0.475 0.000 1.128 20 R HN 0.054 nan 8.270 nan 0.000 0.448 21 M N 3.210 122.942 119.600 0.219 0.000 2.239 21 M HA -0.015 4.465 4.480 -0.001 0.000 0.348 21 M C 0.891 177.446 176.300 0.424 0.000 1.239 21 M CA 0.813 56.314 55.300 0.335 0.000 1.114 21 M CB 1.055 33.834 32.600 0.299 0.000 1.641 21 M HN 0.588 nan 8.290 nan 0.000 0.453 22 Q N 2.128 122.198 119.800 0.450 0.000 2.274 22 Q HA 0.223 4.563 4.340 -0.001 0.000 0.198 22 Q C 1.372 177.566 176.000 0.323 0.000 0.955 22 Q CA 0.517 56.593 55.803 0.455 0.000 0.859 22 Q CB 0.150 29.065 28.738 0.296 0.000 0.956 22 Q HN 1.107 nan 8.270 nan 0.000 0.516 23 G N 1.117 110.075 108.800 0.263 0.000 2.591 23 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.298 23 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.298 23 G C 0.019 175.113 174.900 0.323 0.000 1.195 23 G CA 0.394 45.639 45.100 0.242 0.000 0.989 23 G HN 0.408 nan 8.290 nan 0.000 0.551 24 W N 2.481 123.825 121.300 0.073 0.000 2.905 24 W HA 0.327 4.987 4.660 -0.001 0.000 0.251 24 W C 2.021 178.528 176.519 -0.020 0.000 1.305 24 W CA 0.464 57.781 57.345 -0.047 0.000 1.465 24 W CB -0.386 28.962 29.460 -0.187 0.000 1.122 24 W HN 0.521 nan 8.180 nan 0.000 0.659 25 Q N 0.158 120.113 119.800 0.259 0.000 2.396 25 Q HA 0.258 4.597 4.340 -0.001 0.000 0.221 25 Q C -0.661 175.323 176.000 -0.027 0.000 1.025 25 Q CA 0.167 56.052 55.803 0.137 0.000 0.946 25 Q CB 1.046 29.939 28.738 0.258 0.000 1.224 25 Q HN -0.172 nan 8.270 nan 0.000 0.539 26 D N -1.099 119.161 120.400 -0.233 0.000 2.570 26 D HA 0.494 5.134 4.640 -0.001 0.000 0.244 26 D C -1.792 174.113 176.300 -0.659 0.000 1.178 26 D CA -0.418 53.379 54.000 -0.338 0.000 0.881 26 D CB 1.902 42.589 40.800 -0.188 0.000 1.453 26 D HN 0.487 nan 8.370 nan 0.000 0.447 27 S N 0.485 115.843 115.700 -0.570 0.000 2.537 27 S HA 0.719 5.188 4.470 -0.001 0.000 0.270 27 S C -2.979 171.455 174.600 -0.277 0.000 1.142 27 S CA -1.199 56.634 58.200 -0.612 0.000 0.870 27 S CB 2.143 64.702 63.200 -1.070 0.000 1.112 27 S HN 0.340 nan 8.310 nan 0.000 0.466 28 P HA 0.236 nan 4.420 nan 0.000 0.269 28 P C -0.410 176.879 177.300 -0.019 0.000 1.215 28 P CA -0.460 62.596 63.100 -0.074 0.000 0.780 28 P CB 0.407 32.079 31.700 -0.046 0.000 0.898 29 L N 1.432 122.662 121.223 0.012 0.000 2.461 29 L HA 0.156 4.495 4.340 -0.001 0.000 0.272 29 L C 1.748 178.650 176.870 0.054 0.000 1.197 29 L CA -0.054 54.818 54.840 0.053 0.000 0.836 29 L CB 0.025 42.120 42.059 0.059 0.000 1.105 29 L HN 0.513 nan 8.230 nan 0.000 0.477 30 T N -2.440 112.159 114.554 0.074 0.000 2.810 30 T HA 0.088 4.438 4.350 -0.001 0.000 0.277 30 T C 0.881 175.615 174.700 0.057 0.000 0.973 30 T CA -0.631 61.509 62.100 0.067 0.000 0.949 30 T CB 1.229 70.145 68.868 0.080 0.000 1.075 30 T HN 0.694 nan 8.240 nan 0.000 0.537 31 E N -0.040 120.189 120.200 0.049 0.000 2.077 31 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 31 E C 2.013 178.640 176.600 0.045 0.000 0.989 31 E CA 0.957 57.382 56.400 0.041 0.000 0.800 31 E CB -0.082 29.638 29.700 0.034 0.000 0.746 31 E HN 0.598 nan 8.360 nan 0.000 0.452 32 K N 0.176 120.606 120.400 0.050 0.000 2.026 32 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 32 K C 2.105 178.743 176.600 0.064 0.000 1.048 32 K CA 1.339 57.657 56.287 0.051 0.000 0.929 32 K CB -0.595 31.938 32.500 0.054 0.000 0.713 32 K HN 0.209 nan 8.250 nan 0.000 0.439 33 G N 1.550 110.397 108.800 0.079 0.000 2.491 33 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.218 33 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.218 33 G C 1.647 176.595 174.900 0.080 0.000 1.180 33 G CA 0.819 45.976 45.100 0.094 0.000 0.774 33 G HN 0.353 nan 8.290 nan 0.000 0.562 34 R N -0.087 120.451 120.500 0.064 0.000 2.091 34 R HA -0.093 4.247 4.340 -0.001 0.000 0.238 34 R C 2.681 179.011 176.300 0.050 0.000 1.136 34 R CA 1.475 57.606 56.100 0.051 0.000 0.959 34 R CB -0.447 29.876 30.300 0.039 0.000 0.856 34 R HN 0.534 nan 8.270 nan 0.000 0.437 35 Q N 0.873 120.702 119.800 0.049 0.000 2.050 35 Q HA -0.188 4.152 4.340 -0.001 0.000 0.202 35 Q C 1.231 177.268 176.000 0.063 0.000 0.980 35 Q CA 1.790 57.621 55.803 0.047 0.000 0.840 35 Q CB 0.083 28.844 28.738 0.038 0.000 0.898 35 Q HN 0.243 nan 8.270 nan 0.000 0.424 36 D N 0.200 120.644 120.400 0.073 0.000 2.117 36 D HA -0.149 4.491 4.640 -0.001 0.000 0.197 36 D C 1.729 178.111 176.300 0.136 0.000 0.987 36 D CA 1.409 55.471 54.000 0.103 0.000 0.829 36 D CB -0.299 40.557 40.800 0.094 0.000 0.961 36 D HN 0.414 nan 8.370 nan 0.000 0.460 37 A N 0.866 123.747 122.820 0.101 0.000 1.972 37 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 37 A C 2.130 179.748 177.584 0.056 0.000 1.169 37 A CA 1.302 53.388 52.037 0.080 0.000 0.635 37 A CB -0.516 18.522 19.000 0.063 0.000 0.810 37 A HN 0.195 nan 8.150 nan 0.000 0.446 38 M N -1.157 118.475 119.600 0.053 0.000 2.236 38 M HA -0.081 4.399 4.480 -0.001 0.000 0.266 38 M C 2.131 178.456 176.300 0.043 0.000 1.070 38 M CA 1.097 56.418 55.300 0.035 0.000 1.137 38 M CB -0.305 32.313 32.600 0.030 0.000 1.378 38 M HN 0.307 nan 8.290 nan 0.000 0.426 39 R N 0.455 121.005 120.500 0.083 0.000 2.105 39 R HA -0.175 4.165 4.340 -0.001 0.000 0.239 39 R C 2.139 178.486 176.300 0.079 0.000 1.135 39 R CA 1.272 57.443 56.100 0.118 0.000 0.967 39 R CB -1.265 29.155 30.300 0.200 0.000 0.861 39 R HN 0.385 nan 8.270 nan 0.000 0.442 40 L N 0.457 121.708 121.223 0.046 0.000 2.093 40 L HA 0.010 4.350 4.340 -0.001 0.000 0.208 40 L C 2.142 178.936 176.870 -0.126 0.000 1.085 40 L CA 2.073 56.800 54.840 -0.188 0.000 0.755 40 L CB -1.034 40.952 42.059 -0.121 0.000 0.904 40 L HN 0.177 nan 8.230 nan 0.000 0.435 41 G N -0.834 107.933 108.800 -0.056 0.000 2.422 41 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.218 41 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.218 41 G C 1.689 176.555 174.900 -0.056 0.000 1.146 41 G CA 0.943 46.009 45.100 -0.056 0.000 0.769 41 G HN 0.353 nan 8.290 nan 0.000 0.547 42 K N 0.719 121.098 120.400 -0.036 0.000 2.057 42 K HA 0.032 4.352 4.320 -0.001 0.000 0.206 42 K C 2.432 179.008 176.600 -0.039 0.000 1.050 42 K CA 1.113 57.384 56.287 -0.026 0.000 0.935 42 K CB -0.348 32.152 32.500 -0.001 0.000 0.715 42 K HN 0.258 nan 8.250 nan 0.000 0.439 43 R N 0.118 120.583 120.500 -0.058 0.000 2.105 43 R HA -0.055 4.284 4.340 -0.001 0.000 0.239 43 R C 1.306 177.557 176.300 -0.081 0.000 1.135 43 R CA 1.528 57.588 56.100 -0.067 0.000 0.967 43 R CB -0.166 30.053 30.300 -0.135 0.000 0.861 43 R HN 0.240 nan 8.270 nan 0.000 0.442 44 L N 1.184 122.337 121.223 -0.118 0.000 2.628 44 L HA 0.098 4.438 4.340 -0.001 0.000 0.229 44 L C 1.796 178.589 176.870 -0.128 0.000 1.137 44 L CA 0.035 54.779 54.840 -0.160 0.000 0.909 44 L CB -0.126 41.799 42.059 -0.224 0.000 1.137 44 L HN 0.335 nan 8.230 nan 0.000 0.470 45 E N 1.455 121.605 120.200 -0.084 0.000 2.160 45 E HA -0.234 4.115 4.350 -0.001 0.000 0.195 45 E C 2.017 178.582 176.600 -0.059 0.000 0.991 45 E CA 1.455 57.816 56.400 -0.064 0.000 0.810 45 E CB -0.085 29.589 29.700 -0.042 0.000 0.742 45 E HN 0.429 nan 8.360 nan 0.000 0.466 46 A N 1.407 124.193 122.820 -0.056 0.000 2.132 46 A HA 0.172 4.492 4.320 -0.001 0.000 0.213 46 A C 1.099 178.650 177.584 -0.055 0.000 1.154 46 A CA -0.049 51.963 52.037 -0.042 0.000 0.753 46 A CB 0.180 19.166 19.000 -0.023 0.000 0.826 46 A HN 0.112 nan 8.150 nan 0.000 0.469 47 V N 1.916 121.771 119.914 -0.099 0.000 2.508 47 V HA 0.045 4.164 4.120 -0.001 0.000 0.281 47 V C 0.081 176.105 176.094 -0.116 0.000 1.041 47 V CA -0.222 61.998 62.300 -0.134 0.000 1.016 47 V CB 0.717 32.353 31.823 -0.312 0.000 0.984 47 V HN 0.476 nan 8.190 nan 0.000 0.478 48 E N 5.446 125.605 120.200 -0.068 0.000 1.814 48 E HA 0.223 4.573 4.350 -0.001 0.000 0.264 48 E C -0.719 175.852 176.600 -0.048 0.000 1.179 48 E CA -0.130 56.243 56.400 -0.045 0.000 0.972 48 E CB 0.233 29.925 29.700 -0.012 0.000 1.077 48 E HN 0.535 nan 8.360 nan 0.000 0.417 49 L N 1.747 122.924 121.223 -0.077 0.000 2.319 49 L HA 0.187 4.526 4.340 -0.001 0.000 0.280 49 L C 1.262 178.113 176.870 -0.032 0.000 1.099 49 L CA -0.278 54.519 54.840 -0.072 0.000 0.828 49 L CB 1.039 43.032 42.059 -0.109 0.000 1.150 49 L HN 0.499 nan 8.230 nan 0.000 0.442 50 A N 3.206 126.024 122.820 -0.003 0.000 2.072 50 A HA 0.561 4.881 4.320 -0.001 0.000 0.216 50 A C 0.883 178.493 177.584 0.045 0.000 1.156 50 A CA 1.037 53.104 52.037 0.051 0.000 0.701 50 A CB 0.069 19.154 19.000 0.141 0.000 0.816 50 A HN 0.800 nan 8.150 nan 0.000 0.458 51 A N -1.427 121.374 122.820 -0.032 0.000 2.566 51 A HA 0.666 4.985 4.320 -0.001 0.000 0.290 51 A C -1.544 175.977 177.584 -0.105 0.000 1.071 51 A CA -0.457 51.536 52.037 -0.072 0.000 0.658 51 A CB 0.456 19.490 19.000 0.057 0.000 1.285 51 A HN 0.258 nan 8.150 nan 0.000 0.427 52 I N 0.661 121.105 120.570 -0.210 0.000 2.499 52 I HA 0.424 4.594 4.170 -0.001 0.000 0.288 52 I C -1.574 174.422 176.117 -0.201 0.000 1.048 52 I CA -0.321 60.909 61.300 -0.117 0.000 1.062 52 I CB 1.847 39.779 38.000 -0.114 0.000 1.238 52 I HN 0.654 nan 8.210 nan 0.000 0.426 53 Y N 3.688 124.025 120.300 0.060 0.000 2.360 53 Y HA 0.614 5.163 4.550 -0.001 0.000 0.337 53 Y C 0.483 176.420 175.900 0.061 0.000 1.039 53 Y CA -0.371 57.790 58.100 0.102 0.000 1.109 53 Y CB 2.241 40.773 38.460 0.119 0.000 1.201 53 Y HN 0.423 nan 8.280 nan 0.000 0.458 54 T N 1.005 115.669 114.554 0.184 0.000 2.841 54 T HA 0.489 4.839 4.350 -0.001 0.000 0.296 54 T C -0.514 174.258 174.700 0.120 0.000 1.166 54 T CA -0.733 61.435 62.100 0.112 0.000 1.007 54 T CB 0.864 69.762 68.868 0.049 0.000 1.253 54 T HN 0.710 nan 8.240 nan 0.000 0.511 55 S N 0.466 116.235 115.700 0.114 0.000 2.655 55 S HA 0.276 4.745 4.470 -0.001 0.000 0.265 55 S C 1.367 176.008 174.600 0.068 0.000 1.240 55 S CA 0.344 58.619 58.200 0.125 0.000 0.986 55 S CB 0.484 63.849 63.200 0.275 0.000 0.985 55 S HN 0.955 nan 8.310 nan 0.000 0.562 56 T N -1.287 113.268 114.554 0.002 0.000 3.194 56 T HA 0.185 4.535 4.350 -0.001 0.000 0.251 56 T C 0.479 175.156 174.700 -0.039 0.000 1.132 56 T CA -0.299 61.779 62.100 -0.037 0.000 1.028 56 T CB -0.576 68.234 68.868 -0.097 0.000 0.976 56 T HN 0.383 nan 8.240 nan 0.000 0.535 57 S N 1.185 116.893 115.700 0.013 0.000 2.565 57 S HA 0.486 4.955 4.470 -0.001 0.000 0.276 57 S C 1.792 176.398 174.600 0.010 0.000 1.326 57 S CA -0.348 57.860 58.200 0.013 0.000 1.045 57 S CB 1.078 64.338 63.200 0.099 0.000 0.918 57 S HN 0.504 nan 8.310 nan 0.000 0.505 58 G N 3.015 111.797 108.800 -0.029 0.000 2.476 58 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 58 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 58 G C 1.491 176.376 174.900 -0.024 0.000 1.164 58 G CA 1.006 46.084 45.100 -0.036 0.000 0.768 58 G HN 0.812 nan 8.290 nan 0.000 0.560 59 R N 0.388 120.866 120.500 -0.036 0.000 2.120 59 R HA 0.259 4.599 4.340 -0.001 0.000 0.234 59 R C 2.631 178.950 176.300 0.031 0.000 1.123 59 R CA 1.422 57.506 56.100 -0.027 0.000 0.975 59 R CB -0.553 29.668 30.300 -0.132 0.000 0.866 59 R HN 0.255 nan 8.270 nan 0.000 0.446 60 A N 1.951 124.796 122.820 0.042 0.000 1.872 60 A HA -0.069 4.250 4.320 -0.001 0.000 0.214 60 A C 2.182 179.779 177.584 0.021 0.000 1.187 60 A CA 1.004 53.055 52.037 0.023 0.000 0.614 60 A CB -0.453 18.549 19.000 0.003 0.000 0.826 60 A HN 0.310 nan 8.150 nan 0.000 0.442 61 L N 0.116 121.348 121.223 0.015 0.000 2.046 61 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 61 L C 2.219 179.086 176.870 -0.004 0.000 1.077 61 L CA 2.609 57.448 54.840 -0.001 0.000 0.747 61 L CB -0.632 41.420 42.059 -0.010 0.000 0.896 61 L HN 0.572 nan 8.230 nan 0.000 0.432 62 E N -1.241 118.960 120.200 0.001 0.000 2.085 62 E HA -0.223 4.127 4.350 -0.001 0.000 0.194 62 E C 1.875 178.483 176.600 0.014 0.000 0.994 62 E CA 1.800 58.202 56.400 0.003 0.000 0.801 62 E CB -0.023 29.680 29.700 0.005 0.000 0.743 62 E HN 0.599 nan 8.360 nan 0.000 0.453 63 T N 0.457 115.030 114.554 0.030 0.000 2.746 63 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 63 T C 1.854 176.564 174.700 0.017 0.000 1.039 63 T CA 1.216 63.340 62.100 0.040 0.000 1.142 63 T CB -0.225 68.683 68.868 0.067 0.000 0.866 63 T HN 0.281 nan 8.240 nan 0.000 0.444 64 A N 1.672 124.495 122.820 0.005 0.000 1.902 64 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 64 A C 2.199 179.766 177.584 -0.029 0.000 1.181 64 A CA 1.594 53.622 52.037 -0.014 0.000 0.623 64 A CB -0.510 18.477 19.000 -0.022 0.000 0.818 64 A HN 0.584 nan 8.150 nan 0.000 0.443 65 E N -0.281 119.903 120.200 -0.027 0.000 2.077 65 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 65 E C 1.889 178.474 176.600 -0.025 0.000 0.989 65 E CA 1.225 57.605 56.400 -0.033 0.000 0.800 65 E CB -0.312 29.370 29.700 -0.029 0.000 0.746 65 E HN 0.697 nan 8.360 nan 0.000 0.452 66 I N 0.790 121.353 120.570 -0.012 0.000 2.226 66 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 66 I C 2.373 178.483 176.117 -0.013 0.000 1.100 66 I CA 0.826 62.123 61.300 -0.006 0.000 1.374 66 I CB -0.202 37.804 38.000 0.010 0.000 1.057 66 I HN -0.010 nan 8.210 nan 0.000 0.413 67 V N 0.797 120.701 119.914 -0.016 0.000 2.343 67 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 67 V C 2.625 178.692 176.094 -0.046 0.000 1.051 67 V CA 1.967 64.249 62.300 -0.030 0.000 1.036 67 V CB -0.769 31.034 31.823 -0.032 0.000 0.654 67 V HN 0.419 nan 8.190 nan 0.000 0.451 68 R N 0.676 121.146 120.500 -0.049 0.000 2.081 68 R HA -0.052 4.288 4.340 -0.001 0.000 0.235 68 R C 1.603 177.874 176.300 -0.049 0.000 1.131 68 R CA 1.163 57.227 56.100 -0.059 0.000 0.960 68 R CB -0.611 29.648 30.300 -0.068 0.000 0.856 68 R HN 0.564 nan 8.270 nan 0.000 0.436 69 G N -0.691 108.086 108.800 -0.039 0.000 2.395 69 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.300 69 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.300 69 G C 0.745 175.626 174.900 -0.032 0.000 0.998 69 G CA 0.730 45.812 45.100 -0.030 0.000 1.046 69 G HN 0.891 nan 8.290 nan 0.000 0.513 70 G N -1.358 107.421 108.800 -0.036 0.000 2.253 70 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.251 70 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.251 70 G C 0.739 175.616 174.900 -0.039 0.000 0.998 70 G CA 0.858 45.937 45.100 -0.034 0.000 0.621 70 G HN 1.046 nan 8.290 nan 0.000 0.524 71 R N -0.359 120.115 120.500 -0.043 0.000 2.756 71 R HA 0.342 4.681 4.340 -0.001 0.000 0.264 71 R C 0.469 176.738 176.300 -0.051 0.000 1.026 71 R CA -0.271 55.802 56.100 -0.045 0.000 1.121 71 R CB 0.348 30.617 30.300 -0.052 0.000 0.999 71 R HN 0.249 nan 8.270 nan 0.000 0.449 72 L N 4.717 125.913 121.223 -0.045 0.000 2.395 72 L HA 0.271 4.610 4.340 -0.001 0.000 0.268 72 L C -0.975 175.861 176.870 -0.056 0.000 1.223 72 L CA 0.817 55.629 54.840 -0.047 0.000 1.093 72 L CB -0.399 41.640 42.059 -0.033 0.000 1.349 72 L HN 0.391 nan 8.230 nan 0.000 0.427 73 I N 5.354 125.876 120.570 -0.080 0.000 2.534 73 I HA 0.398 4.568 4.170 -0.001 0.000 0.288 73 I C -2.226 173.791 176.117 -0.167 0.000 1.077 73 I CA -1.689 59.549 61.300 -0.102 0.000 1.051 73 I CB 2.199 40.139 38.000 -0.100 0.000 1.234 73 I HN 0.344 nan 8.210 nan 0.000 0.425 74 P HA 0.333 nan 4.420 nan 0.000 0.274 74 P C -0.855 176.102 177.300 -0.572 0.000 1.231 74 P CA -0.045 62.800 63.100 -0.424 0.000 0.790 74 P CB 1.536 32.917 31.700 -0.531 0.000 0.951 75 I N 2.433 122.645 120.570 -0.596 0.000 2.389 75 I HA 0.272 4.441 4.170 -0.001 0.000 0.288 75 I C -0.529 175.239 176.117 -0.583 0.000 0.999 75 I CA -0.855 60.154 61.300 -0.485 0.000 1.129 75 I CB 1.083 38.935 38.000 -0.246 0.000 1.288 75 I HN 0.263 nan 8.210 nan 0.000 0.444 76 Y N 4.482 124.607 120.300 -0.291 0.000 2.377 76 Y HA 0.452 5.002 4.550 -0.001 0.000 0.339 76 Y C -0.051 175.812 175.900 -0.062 0.000 1.011 76 Y CA -0.801 57.176 58.100 -0.205 0.000 1.093 76 Y CB 1.490 39.746 38.460 -0.341 0.000 1.201 76 Y HN 0.431 nan 8.280 nan 0.000 0.455 77 Q N 2.207 122.100 119.800 0.154 0.000 2.282 77 Q HA 0.380 4.720 4.340 -0.001 0.000 0.260 77 Q C -1.401 174.678 176.000 0.131 0.000 0.964 77 Q CA -0.855 55.016 55.803 0.114 0.000 0.880 77 Q CB 2.209 30.975 28.738 0.047 0.000 1.286 77 Q HN 0.511 nan 8.270 nan 0.000 0.445 78 D N 1.376 121.847 120.400 0.119 0.000 2.788 78 D HA 0.120 4.760 4.640 -0.001 0.000 0.247 78 D C -0.198 176.117 176.300 0.024 0.000 1.236 78 D CA -0.344 53.708 54.000 0.086 0.000 0.898 78 D CB 1.674 42.554 40.800 0.134 0.000 1.401 78 D HN 0.410 nan 8.370 nan 0.000 0.549 79 E N 1.571 121.749 120.200 -0.037 0.000 2.209 79 E HA -0.117 4.233 4.350 -0.001 0.000 0.196 79 E C 1.495 178.043 176.600 -0.086 0.000 0.993 79 E CA 1.073 57.399 56.400 -0.124 0.000 0.819 79 E CB 0.135 29.726 29.700 -0.182 0.000 0.745 79 E HN 0.396 nan 8.360 nan 0.000 0.477 80 R N -0.236 120.254 120.500 -0.018 0.000 2.328 80 R HA 0.007 4.346 4.340 -0.001 0.000 0.207 80 R C 1.218 177.547 176.300 0.047 0.000 1.056 80 R CA 0.526 56.636 56.100 0.017 0.000 1.016 80 R CB -0.030 30.282 30.300 0.020 0.000 0.872 80 R HN 0.203 nan 8.270 nan 0.000 0.471 81 L N 0.115 121.374 121.223 0.061 0.000 2.640 81 L HA 0.156 4.496 4.340 -0.001 0.000 0.230 81 L C 0.448 177.437 176.870 0.198 0.000 1.123 81 L CA -0.163 54.749 54.840 0.121 0.000 0.900 81 L CB 0.105 42.242 42.059 0.130 0.000 1.146 81 L HN 0.004 nan 8.230 nan 0.000 0.484 82 R N 0.867 121.418 120.500 0.086 0.000 2.694 82 R HA 0.052 4.391 4.340 -0.001 0.000 0.268 82 R C 0.410 176.749 176.300 0.066 0.000 1.061 82 R CA -0.264 55.835 56.100 -0.001 0.000 1.133 82 R CB 0.546 30.676 30.300 -0.283 0.000 1.020 82 R HN -0.062 nan 8.270 nan 0.000 0.475 83 E N 1.834 121.892 120.200 -0.236 0.000 2.425 83 E HA -0.016 4.334 4.350 -0.001 0.000 0.258 83 E C -0.296 176.444 176.600 0.233 0.000 1.151 83 E CA -0.199 56.176 56.400 -0.042 0.000 0.958 83 E CB 0.468 30.040 29.700 -0.213 0.000 0.968 83 E HN 0.453 nan 8.360 nan 0.000 0.451 84 I N 2.878 123.568 120.570 0.199 0.000 2.775 84 I HA -0.079 4.090 4.170 -0.001 0.000 0.290 84 I C -0.135 176.010 176.117 0.046 0.000 1.203 84 I CA -0.020 61.363 61.300 0.138 0.000 1.433 84 I CB 0.281 38.325 38.000 0.073 0.000 1.354 84 I HN 0.553 nan 8.210 nan 0.000 0.579 85 H N 7.912 126.765 119.070 -0.362 0.000 2.878 85 H HA 0.221 4.777 4.556 -0.001 0.000 0.290 85 H C 0.016 175.055 175.328 -0.482 0.000 1.065 85 H CA -0.098 55.416 56.048 -0.890 0.000 1.477 85 H CB 0.652 29.485 29.762 -1.548 0.000 1.484 85 H HN 0.602 nan 8.280 nan 0.000 0.504 86 L N 5.019 126.076 121.223 -0.276 0.000 2.818 86 L HA 0.227 4.566 4.340 -0.001 0.000 0.243 86 L C 1.836 178.460 176.870 -0.410 0.000 1.185 86 L CA 0.134 54.786 54.840 -0.313 0.000 0.988 86 L CB -0.216 41.805 42.059 -0.064 0.000 1.292 86 L HN 0.921 nan 8.230 nan 0.000 0.519 87 G N 1.252 109.686 108.800 -0.610 0.000 2.698 87 G HA2 -0.447 3.513 3.960 -0.001 0.000 0.346 87 G HA3 -0.447 3.513 3.960 -0.001 0.000 0.346 87 G C 0.706 175.507 174.900 -0.166 0.000 1.287 87 G CA 0.928 45.754 45.100 -0.457 0.000 0.990 87 G HN 0.361 nan 8.290 nan 0.000 0.545 88 D N -0.098 120.226 120.400 -0.128 0.000 2.271 88 D HA -0.081 4.558 4.640 -0.001 0.000 0.207 88 D C 1.989 178.419 176.300 0.216 0.000 0.983 88 D CA 1.575 55.600 54.000 0.042 0.000 0.878 88 D CB -0.197 40.642 40.800 0.065 0.000 0.920 88 D HN 0.499 nan 8.370 nan 0.000 0.479 89 W N 1.707 122.969 121.300 -0.063 0.000 2.584 89 W HA 0.079 4.738 4.660 -0.000 0.000 0.264 89 W C 0.624 177.130 176.519 -0.022 0.000 1.264 89 W CA -0.284 57.028 57.345 -0.054 0.000 1.306 89 W CB -0.783 28.636 29.460 -0.067 0.000 1.110 89 W HN -0.016 nan 8.180 nan 0.000 0.606 90 E N 0.079 120.418 120.200 0.231 0.000 2.415 90 E HA 0.280 4.629 4.350 -0.001 0.000 0.263 90 E C 1.342 178.040 176.600 0.162 0.000 0.995 90 E CA 1.009 57.549 56.400 0.234 0.000 0.915 90 E CB 0.176 30.025 29.700 0.248 0.000 0.951 90 E HN 0.217 nan 8.360 nan 0.000 0.449 91 G N 3.144 111.985 108.800 0.067 0.000 2.195 91 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.246 91 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.246 91 G C 0.112 174.763 174.900 -0.415 0.000 0.984 91 G CA 0.151 45.020 45.100 -0.386 0.000 0.633 91 G HN 0.431 nan 8.290 nan 0.000 0.525 92 K N 1.185 121.468 120.400 -0.196 0.000 2.156 92 K HA 0.621 4.941 4.320 -0.001 0.000 0.250 92 K C 0.860 177.359 176.600 -0.169 0.000 0.955 92 K CA -0.040 56.135 56.287 -0.186 0.000 0.855 92 K CB 1.430 33.855 32.500 -0.126 0.000 1.101 92 K HN 0.286 nan 8.250 nan 0.000 0.434 93 T N -2.326 112.118 114.554 -0.183 0.000 2.788 93 T HA 0.099 4.448 4.350 -0.001 0.000 0.287 93 T C 1.138 175.775 174.700 -0.104 0.000 1.007 93 T CA -0.166 61.846 62.100 -0.147 0.000 1.005 93 T CB 0.445 69.212 68.868 -0.168 0.000 1.012 93 T HN 0.588 nan 8.240 nan 0.000 0.530 94 H N -0.166 118.786 119.070 -0.197 0.000 2.319 94 H HA -0.103 4.453 4.556 -0.001 0.000 0.299 94 H C 1.857 176.891 175.328 -0.490 0.000 1.092 94 H CA 1.301 57.159 56.048 -0.317 0.000 1.302 94 H CB 0.118 29.858 29.762 -0.038 0.000 1.373 94 H HN 0.661 nan 8.280 nan 0.000 0.497 95 D N 0.685 120.986 120.400 -0.165 0.000 2.117 95 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 95 D C 1.922 178.069 176.300 -0.255 0.000 0.987 95 D CA 1.057 54.938 54.000 -0.199 0.000 0.829 95 D CB -0.041 40.682 40.800 -0.128 0.000 0.961 95 D HN 0.550 nan 8.370 nan 0.000 0.460 96 E N 0.198 120.253 120.200 -0.242 0.000 2.110 96 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 96 E C 2.341 178.747 176.600 -0.322 0.000 0.988 96 E CA 0.505 56.767 56.400 -0.231 0.000 0.804 96 E CB 0.058 29.644 29.700 -0.190 0.000 0.745 96 E HN 0.351 nan 8.360 nan 0.000 0.458 97 I N 0.582 120.847 120.570 -0.510 0.000 2.353 97 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 97 I C 2.454 178.114 176.117 -0.762 0.000 1.119 97 I CA 0.772 61.609 61.300 -0.772 0.000 1.417 97 I CB -0.172 37.074 38.000 -1.255 0.000 1.078 97 I HN -0.011 nan 8.210 nan 0.000 0.421 98 R N 0.398 120.432 120.500 -0.776 0.000 2.120 98 R HA -0.163 4.177 4.340 -0.001 0.000 0.234 98 R C 2.289 178.431 176.300 -0.264 0.000 1.123 98 R CA 1.029 56.832 56.100 -0.495 0.000 0.975 98 R CB -0.124 29.964 30.300 -0.354 0.000 0.866 98 R HN 0.421 nan 8.270 nan 0.000 0.446 99 Q N -0.171 119.483 119.800 -0.243 0.000 2.123 99 Q HA -0.072 4.268 4.340 -0.001 0.000 0.199 99 Q C 2.013 177.943 176.000 -0.117 0.000 0.966 99 Q CA 1.303 57.017 55.803 -0.149 0.000 0.845 99 Q CB 0.052 28.710 28.738 -0.134 0.000 0.907 99 Q HN 0.416 nan 8.270 nan 0.000 0.439 100 M N 0.861 120.374 119.600 -0.144 0.000 2.095 100 M HA -0.111 4.368 4.480 -0.001 0.000 0.257 100 M C -0.160 176.133 176.300 -0.013 0.000 1.089 100 M CA 1.161 56.420 55.300 -0.068 0.000 1.138 100 M CB 0.124 32.692 32.600 -0.054 0.000 1.303 100 M HN 0.014 nan 8.290 nan 0.000 0.422 101 D N -0.477 119.920 120.400 -0.005 0.000 2.363 101 D HA 0.195 4.834 4.640 -0.001 0.000 0.258 101 D C -2.366 173.982 176.300 0.081 0.000 1.259 101 D CA -1.656 52.402 54.000 0.097 0.000 0.921 101 D CB 0.160 41.121 40.800 0.268 0.000 1.201 101 D HN 0.092 nan 8.370 nan 0.000 0.524 102 P HA -0.154 nan 4.420 nan 0.000 0.215 102 P C 1.614 178.965 177.300 0.085 0.000 1.153 102 P CA 0.430 63.557 63.100 0.044 0.000 0.853 102 P CB 0.661 32.364 31.700 0.005 0.000 0.788 103 I N 0.554 121.147 120.570 0.037 0.000 2.142 103 I HA -0.182 3.988 4.170 -0.001 0.000 0.240 103 I C 2.658 178.698 176.117 -0.129 0.000 1.078 103 I CA 1.664 62.905 61.300 -0.098 0.000 1.343 103 I CB -1.880 36.086 38.000 -0.057 0.000 1.046 103 I HN -0.054 nan 8.210 nan 0.000 0.405 104 A N 0.263 123.205 122.820 0.202 0.000 1.933 104 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 104 A C 2.346 180.342 177.584 0.687 0.000 1.175 104 A CA 1.338 53.684 52.037 0.515 0.000 0.628 104 A CB -1.092 18.279 19.000 0.618 0.000 0.814 104 A HN 0.399 nan 8.150 nan 0.000 0.444 105 F N 0.598 120.736 119.950 0.315 0.000 2.134 105 F HA -0.185 4.341 4.527 -0.000 0.000 0.299 105 F C 1.984 177.920 175.800 0.227 0.000 1.097 105 F CA 1.938 59.994 58.000 0.092 0.000 1.264 105 F CB -0.078 38.771 39.000 -0.252 0.000 1.001 105 F HN 0.374 nan 8.300 nan 0.000 0.479 106 D N -0.921 119.584 120.400 0.176 0.000 2.117 106 D HA -0.223 4.417 4.640 -0.001 0.000 0.197 106 D C 2.162 178.561 176.300 0.164 0.000 0.987 106 D CA 1.599 55.655 54.000 0.093 0.000 0.829 106 D CB -0.174 40.630 40.800 0.007 0.000 0.961 106 D HN 0.279 nan 8.370 nan 0.000 0.460 107 H N -0.612 118.594 119.070 0.226 0.000 2.321 107 H HA -0.123 4.433 4.556 -0.001 0.000 0.300 107 H C 1.944 177.403 175.328 0.219 0.000 1.087 107 H CA 1.214 57.389 56.048 0.213 0.000 1.319 107 H CB -1.112 28.812 29.762 0.270 0.000 1.379 107 H HN 0.263 nan 8.280 nan 0.000 0.501 108 F N 0.213 120.263 119.950 0.167 0.000 2.085 108 F HA -0.307 4.220 4.527 -0.001 0.000 0.299 108 F C 1.885 177.609 175.800 -0.128 0.000 1.096 108 F CA 1.895 59.801 58.000 -0.157 0.000 1.227 108 F CB -0.389 38.294 39.000 -0.529 0.000 0.983 108 F HN 0.106 nan 8.300 nan 0.000 0.482 109 W N -1.171 120.139 121.300 0.016 0.000 2.630 109 W HA 0.064 4.724 4.660 -0.001 0.000 0.271 109 W C 2.281 178.721 176.519 -0.132 0.000 1.244 109 W CA 0.238 57.401 57.345 -0.304 0.000 1.353 109 W CB -0.275 28.927 29.460 -0.431 0.000 1.080 109 W HN -0.083 nan 8.180 nan 0.000 0.594 110 Q N -0.335 119.597 119.800 0.219 0.000 2.396 110 Q HA 0.308 4.648 4.340 -0.001 0.000 0.220 110 Q C 0.385 176.499 176.000 0.189 0.000 0.900 110 Q CA 0.735 56.651 55.803 0.188 0.000 0.925 110 Q CB 0.889 29.724 28.738 0.161 0.000 1.065 110 Q HN 0.015 nan 8.270 nan 0.000 0.535 111 A N -0.186 122.743 122.820 0.182 0.000 3.300 111 A HA 0.420 4.739 4.320 -0.001 0.000 0.300 111 A C -2.300 175.257 177.584 -0.045 0.000 1.099 111 A CA -1.014 51.054 52.037 0.052 0.000 0.846 111 A CB 0.505 19.461 19.000 -0.073 0.000 1.255 111 A HN -0.019 nan 8.150 nan 0.000 0.519 112 P HA -0.270 nan 4.420 nan 0.000 0.216 112 P C 1.390 178.776 177.300 0.143 0.000 1.154 112 P CA 1.998 65.082 63.100 -0.027 0.000 0.865 112 P CB -0.137 31.224 31.700 -0.564 0.000 0.789 113 H N -1.711 117.348 119.070 -0.018 0.000 2.518 113 H HA -0.002 4.553 4.556 -0.001 0.000 0.289 113 H C 1.363 176.690 175.328 -0.002 0.000 1.051 113 H CA 0.888 56.931 56.048 -0.008 0.000 1.280 113 H CB -0.946 28.772 29.762 -0.074 0.000 1.380 113 H HN 0.128 nan 8.280 nan 0.000 0.566 114 L N -0.002 120.919 121.223 -0.503 0.000 2.585 114 L HA 0.096 4.435 4.340 -0.001 0.000 0.226 114 L C 0.145 176.890 176.870 -0.209 0.000 1.113 114 L CA -0.260 54.296 54.840 -0.473 0.000 0.876 114 L CB -0.806 40.729 42.059 -0.875 0.000 1.072 114 L HN 0.174 nan 8.230 nan 0.000 0.468 115 Y N 1.541 121.796 120.300 -0.075 0.000 2.605 115 Y HA 0.388 4.937 4.550 -0.001 0.000 0.336 115 Y C 0.191 176.082 175.900 -0.015 0.000 1.111 115 Y CA -0.813 57.334 58.100 0.079 0.000 1.422 115 Y CB 0.262 38.856 38.460 0.223 0.000 1.193 115 Y HN 0.079 nan 8.280 nan 0.000 0.526 116 A N 9.169 131.717 122.820 -0.453 0.000 3.007 116 A HA 0.397 4.717 4.320 -0.001 0.000 0.314 116 A C -2.703 174.590 177.584 -0.485 0.000 1.153 116 A CA -1.145 50.627 52.037 -0.441 0.000 0.780 116 A CB -0.171 18.702 19.000 -0.212 0.000 1.258 116 A HN 0.611 nan 8.150 nan 0.000 0.460 117 P HA 0.235 nan 4.420 nan 0.000 0.276 117 P C 0.245 177.331 177.300 -0.356 0.000 1.244 117 P CA -0.156 62.614 63.100 -0.551 0.000 0.801 117 P CB 1.121 32.375 31.700 -0.743 0.000 1.006 118 Q N 0.290 119.930 119.800 -0.266 0.000 2.096 118 Q HA -0.025 4.315 4.340 -0.001 0.000 0.197 118 Q C 1.055 176.925 176.000 -0.218 0.000 0.964 118 Q CA 1.031 56.717 55.803 -0.195 0.000 0.838 118 Q CB 0.213 28.867 28.738 -0.139 0.000 0.906 118 Q HN 0.400 nan 8.270 nan 0.000 0.444 119 R N -0.113 120.223 120.500 -0.273 0.000 2.388 119 R HA 0.482 4.822 4.340 -0.001 0.000 0.314 119 R C -1.047 174.987 176.300 -0.443 0.000 0.959 119 R CA 0.180 56.096 56.100 -0.306 0.000 0.851 119 R CB 1.049 31.192 30.300 -0.262 0.000 1.168 119 R HN 0.236 nan 8.270 nan 0.000 0.472 120 G N 2.463 110.991 108.800 -0.453 0.000 2.351 120 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.353 120 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.353 120 G C -1.536 173.149 174.900 -0.358 0.000 1.358 120 G CA -1.007 43.773 45.100 -0.534 0.000 0.995 120 G HN 0.524 nan 8.290 nan 0.000 0.611 121 E N -0.165 119.861 120.200 -0.290 0.000 2.248 121 E HA 0.590 4.939 4.350 -0.001 0.000 0.272 121 E C 0.347 176.829 176.600 -0.197 0.000 1.008 121 E CA -0.640 55.648 56.400 -0.187 0.000 0.856 121 E CB 1.502 31.142 29.700 -0.101 0.000 1.120 121 E HN 0.468 nan 8.360 nan 0.000 0.397 122 R N 0.757 121.155 120.500 -0.170 0.000 2.596 122 R HA 0.250 4.590 4.340 -0.001 0.000 0.267 122 R C 0.603 176.824 176.300 -0.133 0.000 1.026 122 R CA -0.441 55.565 56.100 -0.155 0.000 1.087 122 R CB 0.507 30.746 30.300 -0.102 0.000 1.132 122 R HN 0.540 nan 8.270 nan 0.000 0.531 123 F N 0.281 120.260 119.950 0.049 0.000 2.202 123 F HA -0.297 4.230 4.527 -0.001 0.000 0.301 123 F C 2.463 178.223 175.800 -0.067 0.000 1.082 123 F CA 1.097 59.064 58.000 -0.055 0.000 1.313 123 F CB -0.376 38.536 39.000 -0.146 0.000 1.024 123 F HN 0.631 nan 8.300 nan 0.000 0.495 124 C N -0.874 118.491 119.300 0.108 0.000 2.435 124 C HA -0.100 4.360 4.460 -0.001 0.000 0.279 124 C C 2.306 177.304 174.990 0.013 0.000 1.321 124 C CA 0.318 59.359 59.018 0.038 0.000 1.752 124 C CB -1.015 26.739 27.740 0.023 0.000 1.959 124 C HN 0.368 nan 8.230 nan 0.000 0.500 125 D N 1.568 121.971 120.400 0.006 0.000 2.117 125 D HA -0.083 4.557 4.640 -0.001 0.000 0.198 125 D C 2.440 178.754 176.300 0.023 0.000 0.982 125 D CA 1.478 55.482 54.000 0.006 0.000 0.828 125 D CB -0.260 40.536 40.800 -0.006 0.000 0.967 125 D HN 0.478 nan 8.370 nan 0.000 0.464 126 V N 1.056 120.987 119.914 0.028 0.000 2.307 126 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 126 V C 2.650 178.752 176.094 0.013 0.000 1.045 126 V CA 1.610 63.937 62.300 0.045 0.000 1.024 126 V CB -0.591 31.267 31.823 0.059 0.000 0.651 126 V HN 0.181 nan 8.190 nan 0.000 0.449 127 Q N -0.316 119.478 119.800 -0.011 0.000 2.096 127 Q HA -0.313 4.027 4.340 -0.001 0.000 0.204 127 Q C 2.374 178.337 176.000 -0.061 0.000 0.982 127 Q CA 2.260 58.024 55.803 -0.065 0.000 0.850 127 Q CB -0.111 28.577 28.738 -0.084 0.000 0.901 127 Q HN 0.733 nan 8.270 nan 0.000 0.422 128 Q N 0.095 119.877 119.800 -0.030 0.000 2.079 128 Q HA -0.206 4.134 4.340 -0.001 0.000 0.200 128 Q C 2.126 178.120 176.000 -0.010 0.000 0.974 128 Q CA 1.832 57.622 55.803 -0.021 0.000 0.840 128 Q CB -0.010 28.723 28.738 -0.008 0.000 0.898 128 Q HN 0.435 nan 8.270 nan 0.000 0.430 129 R N -0.731 119.773 120.500 0.006 0.000 2.119 129 R HA 0.080 4.420 4.340 -0.001 0.000 0.222 129 R C 2.077 178.382 176.300 0.007 0.000 1.088 129 R CA 1.000 57.110 56.100 0.017 0.000 0.984 129 R CB -0.449 29.876 30.300 0.043 0.000 0.884 129 R HN 0.151 nan 8.270 nan 0.000 0.447 130 A N 2.084 124.902 122.820 -0.004 0.000 1.898 130 A HA -0.009 4.311 4.320 -0.001 0.000 0.216 130 A C 2.283 179.840 177.584 -0.046 0.000 1.181 130 A CA 0.993 53.019 52.037 -0.018 0.000 0.620 130 A CB -0.468 18.510 19.000 -0.037 0.000 0.819 130 A HN 0.279 nan 8.150 nan 0.000 0.442 131 L N -0.697 120.482 121.223 -0.073 0.000 2.093 131 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 131 L C 2.556 179.417 176.870 -0.014 0.000 1.085 131 L CA 1.509 56.302 54.840 -0.078 0.000 0.755 131 L CB -0.568 41.434 42.059 -0.095 0.000 0.904 131 L HN 0.480 nan 8.230 nan 0.000 0.435 132 E N 0.229 120.426 120.200 -0.005 0.000 2.072 132 E HA -0.202 4.148 4.350 -0.001 0.000 0.191 132 E C 2.330 178.934 176.600 0.006 0.000 0.985 132 E CA 1.133 57.539 56.400 0.010 0.000 0.801 132 E CB -0.182 29.522 29.700 0.008 0.000 0.750 132 E HN 0.495 nan 8.360 nan 0.000 0.452 133 A N 1.020 123.838 122.820 -0.003 0.000 1.877 133 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 133 A C 2.525 180.087 177.584 -0.038 0.000 1.186 133 A CA 1.179 53.206 52.037 -0.017 0.000 0.620 133 A CB -0.739 18.261 19.000 -0.001 0.000 0.822 133 A HN 0.119 nan 8.150 nan 0.000 0.443 134 V N -0.173 119.735 119.914 -0.011 0.000 2.287 134 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 134 V C 2.778 178.914 176.094 0.069 0.000 1.053 134 V CA 2.448 64.759 62.300 0.017 0.000 1.027 134 V CB -0.713 31.133 31.823 0.038 0.000 0.646 134 V HN 0.698 nan 8.190 nan 0.000 0.447 135 Q N 0.236 120.093 119.800 0.096 0.000 2.084 135 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 135 Q C 2.353 178.386 176.000 0.054 0.000 0.978 135 Q CA 2.260 58.143 55.803 0.133 0.000 0.844 135 Q CB -0.495 28.317 28.738 0.124 0.000 0.898 135 Q HN 0.612 nan 8.270 nan 0.000 0.426 136 S N -0.236 115.468 115.700 0.007 0.000 2.382 136 S HA -0.089 4.380 4.470 -0.001 0.000 0.228 136 S C 1.816 176.380 174.600 -0.061 0.000 1.027 136 S CA 1.209 59.393 58.200 -0.027 0.000 0.991 136 S CB -0.273 62.904 63.200 -0.039 0.000 0.823 136 S HN 0.397 nan 8.310 nan 0.000 0.469 137 I N 0.835 121.336 120.570 -0.116 0.000 2.202 137 I HA -0.131 4.038 4.170 -0.001 0.000 0.242 137 I C 2.182 178.325 176.117 0.043 0.000 1.091 137 I CA 0.844 62.033 61.300 -0.185 0.000 1.368 137 I CB -0.424 37.327 38.000 -0.416 0.000 1.058 137 I HN 0.137 nan 8.210 nan 0.000 0.410 138 V N 0.684 120.631 119.914 0.056 0.000 2.287 138 V HA -0.337 3.783 4.120 -0.001 0.000 0.248 138 V C 2.299 178.425 176.094 0.053 0.000 1.053 138 V CA 2.187 64.540 62.300 0.088 0.000 1.027 138 V CB -0.646 31.234 31.823 0.095 0.000 0.646 138 V HN 0.489 nan 8.190 nan 0.000 0.447 139 D N 0.084 120.497 120.400 0.021 0.000 2.182 139 D HA -0.175 4.465 4.640 -0.001 0.000 0.201 139 D C 2.234 178.508 176.300 -0.043 0.000 0.986 139 D CA 1.271 55.265 54.000 -0.010 0.000 0.847 139 D CB -0.026 40.766 40.800 -0.014 0.000 0.942 139 D HN 0.440 nan 8.370 nan 0.000 0.467 140 R N -1.222 119.235 120.500 -0.071 0.000 2.334 140 R HA 0.102 4.441 4.340 -0.001 0.000 0.216 140 R C 0.479 176.502 176.300 -0.462 0.000 0.905 140 R CA 0.177 56.142 56.100 -0.226 0.000 1.064 140 R CB 0.517 30.670 30.300 -0.245 0.000 1.046 140 R HN 0.219 nan 8.270 nan 0.000 0.508 141 H N 0.237 119.328 119.070 0.035 0.000 2.674 141 H HA 0.118 4.674 4.556 -0.001 0.000 0.235 141 H C -0.688 174.662 175.328 0.037 0.000 1.330 141 H CA -0.537 55.546 56.048 0.057 0.000 1.052 141 H CB 0.489 30.308 29.762 0.096 0.000 1.954 141 H HN 0.016 nan 8.280 nan 0.000 0.566 142 E N 0.516 120.751 120.200 0.059 0.000 2.417 142 E HA 0.188 4.537 4.350 -0.001 0.000 0.261 142 E C 1.297 177.929 176.600 0.053 0.000 1.000 142 E CA 1.093 57.517 56.400 0.040 0.000 0.919 142 E CB 0.111 29.815 29.700 0.007 0.000 0.955 142 E HN 0.706 nan 8.360 nan 0.000 0.455 143 G N 3.577 112.407 108.800 0.050 0.000 2.162 143 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.260 143 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.260 143 G C 0.130 175.073 174.900 0.071 0.000 0.976 143 G CA 0.538 45.667 45.100 0.048 0.000 0.655 143 G HN 0.532 nan 8.290 nan 0.000 0.533 144 E N -0.805 119.459 120.200 0.107 0.000 2.316 144 E HA 0.701 5.050 4.350 -0.001 0.000 0.258 144 E C -0.617 176.049 176.600 0.110 0.000 0.952 144 E CA -0.634 55.842 56.400 0.125 0.000 0.818 144 E CB 1.510 31.335 29.700 0.209 0.000 1.260 144 E HN 0.081 nan 8.360 nan 0.000 0.416 145 T N 0.936 115.545 114.554 0.091 0.000 2.824 145 T HA 0.524 4.873 4.350 -0.001 0.000 0.282 145 T C -0.755 173.972 174.700 0.045 0.000 0.993 145 T CA -0.704 61.454 62.100 0.096 0.000 0.967 145 T CB 1.144 70.076 68.868 0.107 0.000 0.960 145 T HN 0.352 nan 8.240 nan 0.000 0.441 146 V N 1.223 121.176 119.914 0.065 0.000 3.160 146 V HA 0.921 5.040 4.120 -0.001 0.000 0.310 146 V C -1.565 174.597 176.094 0.114 0.000 1.181 146 V CA -1.261 61.054 62.300 0.025 0.000 1.047 146 V CB 1.993 33.783 31.823 -0.055 0.000 1.068 146 V HN 0.700 nan 8.190 nan 0.000 0.441 147 L N 1.995 123.274 121.223 0.094 0.000 2.346 147 L HA 0.771 5.110 4.340 -0.001 0.000 0.276 147 L C -0.870 176.096 176.870 0.159 0.000 1.006 147 L CA -0.382 54.530 54.840 0.120 0.000 0.817 147 L CB 1.417 43.491 42.059 0.024 0.000 1.272 147 L HN 0.722 nan 8.230 nan 0.000 0.421 148 I N 5.624 126.289 120.570 0.158 0.000 2.418 148 I HA 0.388 4.558 4.170 -0.001 0.000 0.287 148 I C -0.944 175.236 176.117 0.105 0.000 1.008 148 I CA -0.878 60.515 61.300 0.155 0.000 1.104 148 I CB 1.929 40.010 38.000 0.136 0.000 1.264 148 I HN 0.256 nan 8.210 nan 0.000 0.438 149 V N 5.684 125.648 119.914 0.084 0.000 2.328 149 V HA 0.470 4.590 4.120 -0.001 0.000 0.278 149 V C 0.180 176.265 176.094 -0.014 0.000 1.021 149 V CA -0.033 62.286 62.300 0.031 0.000 0.838 149 V CB 1.274 33.110 31.823 0.021 0.000 0.999 149 V HN 0.894 nan 8.190 nan 0.000 0.447 150 T N 3.231 117.745 114.554 -0.066 0.000 2.544 150 T HA 0.529 4.879 4.350 -0.001 0.000 0.244 150 T C -0.928 173.568 174.700 -0.341 0.000 0.829 150 T CA -0.352 61.659 62.100 -0.148 0.000 1.210 150 T CB 1.282 70.187 68.868 0.061 0.000 1.487 150 T HN 0.709 nan 8.240 nan 0.000 0.488 151 H N -1.262 117.911 119.070 0.170 0.000 2.797 151 H HA 0.411 4.967 4.556 -0.001 0.000 0.362 151 H C 1.329 176.731 175.328 0.124 0.000 1.183 151 H CA -0.272 55.908 56.048 0.219 0.000 1.197 151 H CB 1.286 31.226 29.762 0.297 0.000 1.835 151 H HN 0.814 nan 8.280 nan 0.000 0.567 152 G N 0.198 109.155 108.800 0.262 0.000 2.586 152 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.218 152 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.218 152 G C 1.471 176.440 174.900 0.116 0.000 1.216 152 G CA 1.420 46.615 45.100 0.157 0.000 0.786 152 G HN 0.371 nan 8.290 nan 0.000 0.583 153 V N 0.345 120.372 119.914 0.188 0.000 2.407 153 V HA -0.167 3.953 4.120 -0.001 0.000 0.248 153 V C 3.072 179.165 176.094 -0.002 0.000 1.055 153 V CA 1.489 63.819 62.300 0.050 0.000 1.049 153 V CB -0.331 31.618 31.823 0.209 0.000 0.662 153 V HN 0.254 nan 8.190 nan 0.000 0.455 154 V N -0.180 119.788 119.914 0.089 0.000 2.287 154 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 154 V C 2.318 178.391 176.094 -0.034 0.000 1.053 154 V CA 2.112 64.443 62.300 0.051 0.000 1.027 154 V CB -0.556 31.348 31.823 0.136 0.000 0.646 154 V HN 0.444 nan 8.190 nan 0.000 0.447 155 L N -0.617 120.596 121.223 -0.016 0.000 2.046 155 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 155 L C 2.717 179.504 176.870 -0.137 0.000 1.077 155 L CA 1.371 56.176 54.840 -0.057 0.000 0.747 155 L CB -0.599 41.445 42.059 -0.025 0.000 0.896 155 L HN 0.238 nan 8.230 nan 0.000 0.432 156 K N -0.161 120.128 120.400 -0.184 0.000 2.097 156 K HA -0.111 4.209 4.320 -0.001 0.000 0.205 156 K C 2.223 178.629 176.600 -0.323 0.000 1.050 156 K CA 1.889 58.004 56.287 -0.287 0.000 0.938 156 K CB -0.771 31.441 32.500 -0.481 0.000 0.718 156 K HN 0.482 nan 8.250 nan 0.000 0.442 157 T N -0.543 113.835 114.554 -0.293 0.000 2.867 157 T HA -0.029 4.321 4.350 -0.001 0.000 0.268 157 T C 2.167 176.657 174.700 -0.349 0.000 1.057 157 T CA 0.729 62.662 62.100 -0.279 0.000 1.136 157 T CB -0.311 68.453 68.868 -0.174 0.000 0.874 157 T HN 0.040 nan 8.240 nan 0.000 0.466 158 L N -0.355 120.633 121.223 -0.391 0.000 2.072 158 L HA 0.026 4.365 4.340 -0.001 0.000 0.205 158 L C 2.982 179.296 176.870 -0.927 0.000 1.079 158 L CA 0.918 55.334 54.840 -0.707 0.000 0.752 158 L CB -0.527 41.216 42.059 -0.527 0.000 0.906 158 L HN 0.204 nan 8.230 nan 0.000 0.436 159 M N -0.347 118.989 119.600 -0.441 0.000 2.159 159 M HA -0.133 4.346 4.480 -0.001 0.000 0.263 159 M C 2.571 178.739 176.300 -0.220 0.000 1.063 159 M CA 1.816 56.986 55.300 -0.216 0.000 1.110 159 M CB -1.448 31.101 32.600 -0.084 0.000 1.374 159 M HN 0.263 nan 8.290 nan 0.000 0.411 160 A N 0.231 122.894 122.820 -0.263 0.000 1.933 160 A HA -0.004 4.316 4.320 -0.001 0.000 0.218 160 A C 2.457 179.922 177.584 -0.200 0.000 1.175 160 A CA 2.141 54.057 52.037 -0.202 0.000 0.628 160 A CB -0.859 18.007 19.000 -0.224 0.000 0.814 160 A HN 0.473 nan 8.150 nan 0.000 0.444 161 A N -0.836 121.783 122.820 -0.335 0.000 1.873 161 A HA 0.089 4.408 4.320 -0.001 0.000 0.215 161 A C 1.887 179.391 177.584 -0.134 0.000 1.186 161 A CA 1.535 53.397 52.037 -0.291 0.000 0.616 161 A CB -0.699 18.031 19.000 -0.450 0.000 0.823 161 A HN 0.435 nan 8.150 nan 0.000 0.442 162 F N 0.286 120.163 119.950 -0.122 0.000 2.146 162 F HA -0.017 4.509 4.527 -0.001 0.000 0.298 162 F C 2.029 177.809 175.800 -0.032 0.000 1.096 162 F CA 1.242 59.197 58.000 -0.075 0.000 1.275 162 F CB -0.608 38.340 39.000 -0.086 0.000 1.008 162 F HN 0.132 nan 8.300 nan 0.000 0.480 163 K N 0.087 120.564 120.400 0.129 0.000 2.487 163 K HA -0.066 4.253 4.320 -0.001 0.000 0.192 163 K C -0.064 176.553 176.600 0.029 0.000 1.027 163 K CA 0.598 56.926 56.287 0.068 0.000 1.054 163 K CB -0.347 32.173 32.500 0.035 0.000 0.824 163 K HN 0.074 nan 8.250 nan 0.000 0.510 164 D N 1.697 122.110 120.400 0.021 0.000 2.689 164 D HA -0.137 4.502 4.640 -0.001 0.000 0.237 164 D C -0.794 175.498 176.300 -0.013 0.000 1.148 164 D CA 1.089 55.092 54.000 0.004 0.000 0.656 164 D CB -0.767 40.046 40.800 0.020 0.000 1.050 164 D HN 0.397 nan 8.370 nan 0.000 0.426 165 T N -2.108 112.428 114.554 -0.030 0.000 2.888 165 T HA 0.760 5.110 4.350 -0.001 0.000 0.284 165 T C -2.480 172.204 174.700 -0.026 0.000 1.017 165 T CA -1.776 60.312 62.100 -0.020 0.000 1.022 165 T CB 2.173 71.028 68.868 -0.022 0.000 1.013 165 T HN -0.148 nan 8.240 nan 0.000 0.465 166 P HA 0.260 nan 4.420 nan 0.000 0.271 166 P C 0.989 178.229 177.300 -0.099 0.000 1.218 166 P CA -0.592 62.484 63.100 -0.040 0.000 0.780 166 P CB 0.499 32.182 31.700 -0.029 0.000 0.901 167 L N 1.498 122.636 121.223 -0.142 0.000 2.261 167 L HA -0.177 4.163 4.340 -0.001 0.000 0.216 167 L C 1.847 178.566 176.870 -0.251 0.000 1.114 167 L CA 1.386 56.105 54.840 -0.202 0.000 0.777 167 L CB -0.712 41.261 42.059 -0.143 0.000 0.910 167 L HN 0.548 nan 8.230 nan 0.000 0.440 168 D N -1.160 119.064 120.400 -0.293 0.000 2.263 168 D HA -0.244 4.396 4.640 -0.001 0.000 0.208 168 D C 1.228 177.279 176.300 -0.414 0.000 0.971 168 D CA 1.246 55.029 54.000 -0.362 0.000 0.867 168 D CB -0.380 39.910 40.800 -0.849 0.000 0.929 168 D HN 0.446 nan 8.370 nan 0.000 0.492 169 H N -0.078 118.910 119.070 -0.136 0.000 2.524 169 H HA 0.173 4.728 4.556 -0.001 0.000 0.299 169 H C 1.650 176.876 175.328 -0.170 0.000 1.074 169 H CA -0.428 55.559 56.048 -0.102 0.000 1.115 169 H CB 0.554 30.267 29.762 -0.083 0.000 1.522 169 H HN 0.104 nan 8.280 nan 0.000 0.543 170 L N 0.039 121.104 121.223 -0.263 0.000 1.990 170 L HA -0.138 4.202 4.340 -0.001 0.000 0.213 170 L C 1.004 177.572 176.870 -0.504 0.000 1.072 170 L CA 1.800 56.322 54.840 -0.531 0.000 0.755 170 L CB -0.408 41.046 42.059 -1.008 0.000 0.889 170 L HN 0.223 nan 8.230 nan 0.000 0.432 171 W N 0.622 121.830 121.300 -0.154 0.000 3.314 171 W HA 0.250 4.909 4.660 -0.000 0.000 0.413 171 W C 0.908 177.426 176.519 -0.001 0.000 1.007 171 W CA -0.597 56.710 57.345 -0.064 0.000 1.881 171 W CB -0.721 28.735 29.460 -0.007 0.000 0.928 171 W HN -0.017 nan 8.180 nan 0.000 0.818 172 S N 1.060 116.832 115.700 0.120 0.000 2.592 172 S HA 0.237 4.707 4.470 -0.001 0.000 0.271 172 S C -1.838 172.822 174.600 0.100 0.000 1.326 172 S CA -1.127 57.134 58.200 0.102 0.000 1.024 172 S CB 0.574 63.798 63.200 0.041 0.000 0.921 172 S HN -0.147 nan 8.310 nan 0.000 0.527 173 P HA 0.232 nan 4.420 nan 0.000 0.271 173 P C -2.268 175.074 177.300 0.071 0.000 1.233 173 P CA -0.942 62.218 63.100 0.100 0.000 0.789 173 P CB -0.182 31.573 31.700 0.091 0.000 0.951 174 P HA 0.155 nan 4.420 nan 0.000 0.281 174 P C -1.215 176.148 177.300 0.104 0.000 1.264 174 P CA -0.394 62.774 63.100 0.114 0.000 0.824 174 P CB 0.547 32.322 31.700 0.124 0.000 1.092 175 Y N 1.543 121.815 120.300 -0.047 0.000 2.377 175 Y HA 0.155 4.705 4.550 -0.001 0.000 0.330 175 Y C 0.560 176.294 175.900 -0.278 0.000 1.108 175 Y CA -0.104 57.874 58.100 -0.203 0.000 1.308 175 Y CB 0.493 38.680 38.460 -0.456 0.000 1.216 175 Y HN 0.142 nan 8.280 nan 0.000 0.518 176 M N 8.331 127.560 119.600 -0.618 0.000 2.497 176 M HA 0.105 4.585 4.480 -0.001 0.000 0.336 176 M C -1.212 174.857 176.300 -0.385 0.000 1.378 176 M CA -0.052 55.041 55.300 -0.345 0.000 1.375 176 M CB -1.191 31.277 32.600 -0.221 0.000 1.337 176 M HN 0.619 nan 8.290 nan 0.000 0.461 177 Y N 0.249 120.590 120.300 0.067 0.000 2.357 177 Y HA 0.383 4.933 4.550 -0.001 0.000 0.340 177 Y C 1.666 177.604 175.900 0.063 0.000 1.260 177 Y CA -0.093 58.111 58.100 0.173 0.000 1.425 177 Y CB 0.435 39.017 38.460 0.204 0.000 1.326 177 Y HN 0.724 nan 8.280 nan 0.000 0.580 178 G N 0.275 109.214 108.800 0.233 0.000 2.353 178 G HA2 0.300 4.260 3.960 -0.001 0.000 0.239 178 G HA3 0.300 4.260 3.960 -0.001 0.000 0.239 178 G C 0.638 175.628 174.900 0.150 0.000 1.295 178 G CA 0.244 45.404 45.100 0.100 0.000 0.884 178 G HN 1.296 nan 8.290 nan 0.000 0.537 179 T N -1.678 112.955 114.554 0.130 0.000 6.387 179 T HA -0.314 4.035 4.350 -0.001 0.000 0.290 179 T C 0.872 175.763 174.700 0.319 0.000 1.901 179 T CA 1.401 63.628 62.100 0.211 0.000 3.035 179 T CB -2.668 66.367 68.868 0.278 0.000 1.917 179 T HN 2.141 nan 8.240 nan 0.000 1.121 180 S N -0.353 115.497 115.700 0.250 0.000 2.579 180 S HA 0.581 5.050 4.470 -0.001 0.000 0.275 180 S C 0.290 175.034 174.600 0.240 0.000 1.345 180 S CA -0.381 57.991 58.200 0.286 0.000 1.031 180 S CB 1.683 65.030 63.200 0.246 0.000 0.892 180 S HN 0.873 nan 8.310 nan 0.000 0.529 181 V N 2.576 122.638 119.914 0.247 0.000 2.398 181 V HA 0.511 4.631 4.120 -0.001 0.000 0.286 181 V C 0.086 176.244 176.094 0.105 0.000 1.026 181 V CA -0.428 61.974 62.300 0.169 0.000 0.868 181 V CB 1.371 33.295 31.823 0.168 0.000 0.982 181 V HN 1.074 nan 8.190 nan 0.000 0.443 182 T N 6.425 121.016 114.554 0.063 0.000 2.848 182 T HA 0.660 5.009 4.350 -0.001 0.000 0.285 182 T C -0.494 174.153 174.700 -0.088 0.000 0.995 182 T CA -0.213 61.896 62.100 0.015 0.000 0.970 182 T CB 1.179 70.077 68.868 0.050 0.000 0.976 182 T HN 0.382 nan 8.240 nan 0.000 0.441 183 I N 4.230 124.707 120.570 -0.155 0.000 2.406 183 I HA 0.482 4.651 4.170 -0.001 0.000 0.290 183 I C -0.755 175.262 176.117 -0.166 0.000 0.999 183 I CA -1.018 60.100 61.300 -0.304 0.000 1.124 183 I CB 1.589 39.316 38.000 -0.456 0.000 1.289 183 I HN 0.346 nan 8.210 nan 0.000 0.441 184 I N 5.389 125.869 120.570 -0.151 0.000 2.406 184 I HA 0.365 4.535 4.170 -0.001 0.000 0.290 184 I C -0.185 175.889 176.117 -0.072 0.000 0.999 184 I CA -0.694 60.534 61.300 -0.119 0.000 1.124 184 I CB 1.737 39.617 38.000 -0.200 0.000 1.289 184 I HN 0.486 nan 8.210 nan 0.000 0.441 185 E N 5.627 125.813 120.200 -0.024 0.000 2.134 185 E HA 0.375 4.724 4.350 -0.001 0.000 0.278 185 E C -0.814 175.810 176.600 0.040 0.000 0.959 185 E CA -0.587 55.820 56.400 0.012 0.000 0.783 185 E CB 2.709 32.416 29.700 0.012 0.000 1.095 185 E HN 0.238 nan 8.360 nan 0.000 0.399 186 V N 4.306 124.201 119.914 -0.032 0.000 2.318 186 V HA 0.298 4.418 4.120 -0.001 0.000 0.271 186 V C -0.212 175.822 176.094 -0.100 0.000 1.030 186 V CA -0.561 61.635 62.300 -0.174 0.000 0.844 186 V CB 0.958 32.617 31.823 -0.274 0.000 1.015 186 V HN 0.468 nan 8.190 nan 0.000 0.460 187 D N 3.576 123.952 120.400 -0.041 0.000 2.879 187 D HA 0.470 5.110 4.640 -0.001 0.000 0.236 187 D C 0.873 177.158 176.300 -0.024 0.000 1.171 187 D CA 0.090 54.085 54.000 -0.008 0.000 0.868 187 D CB 2.165 42.989 40.800 0.039 0.000 1.598 187 D HN 0.748 nan 8.370 nan 0.000 0.497 188 G N 1.155 109.927 108.800 -0.046 0.000 2.283 188 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.280 188 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.280 188 G C 1.026 175.869 174.900 -0.096 0.000 1.029 188 G CA 0.798 45.869 45.100 -0.049 0.000 0.840 188 G HN 1.341 nan 8.290 nan 0.000 0.505 189 G N -2.532 106.169 108.800 -0.165 0.000 2.153 189 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.252 189 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.252 189 G C 0.279 174.984 174.900 -0.324 0.000 0.994 189 G CA 1.023 45.986 45.100 -0.228 0.000 0.698 189 G HN 1.689 nan 8.290 nan 0.000 0.521 190 T N 0.108 114.434 114.554 -0.380 0.000 2.841 190 T HA 0.601 4.951 4.350 -0.001 0.000 0.283 190 T C -0.587 173.696 174.700 -0.696 0.000 1.000 190 T CA -0.419 61.404 62.100 -0.461 0.000 0.977 190 T CB 1.277 69.906 68.868 -0.397 0.000 0.979 190 T HN 0.168 nan 8.240 nan 0.000 0.446 191 F N 3.474 123.174 119.950 -0.417 0.000 2.371 191 F HA 0.310 4.837 4.527 -0.001 0.000 0.363 191 F C 1.066 176.549 175.800 -0.528 0.000 1.122 191 F CA -0.685 57.016 58.000 -0.498 0.000 1.129 191 F CB 0.572 39.182 39.000 -0.651 0.000 1.173 191 F HN 0.454 nan 8.300 nan 0.000 0.489 192 H N 3.231 122.257 119.070 -0.072 0.000 2.519 192 H HA 0.318 4.873 4.556 -0.001 0.000 0.316 192 H C -0.524 174.759 175.328 -0.075 0.000 1.065 192 H CA -0.628 55.387 56.048 -0.055 0.000 1.264 192 H CB 1.858 31.585 29.762 -0.058 0.000 1.413 192 H HN 0.241 nan 8.280 nan 0.000 0.465 193 V N 3.562 123.515 119.914 0.065 0.000 2.387 193 V HA 0.081 4.200 4.120 -0.001 0.000 0.260 193 V C 1.177 177.291 176.094 0.032 0.000 1.054 193 V CA 0.152 62.473 62.300 0.035 0.000 0.967 193 V CB 0.478 32.343 31.823 0.071 0.000 1.036 193 V HN 0.941 nan 8.190 nan 0.000 0.481 194 A N 5.258 128.076 122.820 -0.004 0.000 1.901 194 A HA 0.367 4.686 4.320 -0.001 0.000 0.210 194 A C 0.726 178.300 177.584 -0.017 0.000 1.208 194 A CA 0.613 52.639 52.037 -0.018 0.000 0.644 194 A CB 0.354 19.323 19.000 -0.051 0.000 0.863 194 A HN 0.556 nan 8.150 nan 0.000 0.454 195 V N -0.046 119.850 119.914 -0.031 0.000 2.789 195 V HA 0.499 4.618 4.120 -0.001 0.000 0.311 195 V C -0.939 175.161 176.094 0.010 0.000 1.073 195 V CA -0.667 61.626 62.300 -0.011 0.000 0.921 195 V CB 1.822 33.627 31.823 -0.031 0.000 1.009 195 V HN 0.511 nan 8.190 nan 0.000 0.426 196 E N 2.455 122.679 120.200 0.039 0.000 2.244 196 E HA 0.538 4.888 4.350 -0.001 0.000 0.260 196 E C 0.492 177.140 176.600 0.081 0.000 0.884 196 E CA 0.103 56.536 56.400 0.056 0.000 0.777 196 E CB 1.490 31.224 29.700 0.057 0.000 1.197 196 E HN 1.168 nan 8.360 nan 0.000 0.416 197 G N 4.264 113.121 108.800 0.094 0.000 2.305 197 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.287 197 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.287 197 G C -0.125 174.880 174.900 0.175 0.000 1.036 197 G CA 0.752 45.934 45.100 0.137 0.000 0.887 197 G HN 0.680 nan 8.290 nan 0.000 0.505 198 D N -0.766 119.726 120.400 0.153 0.000 2.390 198 D HA 0.410 5.050 4.640 -0.001 0.000 0.249 198 D C 1.314 177.726 176.300 0.187 0.000 1.144 198 D CA 0.601 54.693 54.000 0.153 0.000 0.880 198 D CB 1.071 41.952 40.800 0.135 0.000 1.182 198 D HN 0.666 nan 8.370 nan 0.000 0.451 199 V N 1.332 121.306 119.914 0.100 0.000 2.988 199 V HA 0.172 4.291 4.120 -0.001 0.000 0.356 199 V C 1.461 177.479 176.094 -0.127 0.000 1.380 199 V CA 0.311 62.574 62.300 -0.063 0.000 1.184 199 V CB -0.338 31.401 31.823 -0.139 0.000 1.204 199 V HN 0.553 nan 8.190 nan 0.000 0.530 200 S N 1.476 117.202 115.700 0.043 0.000 2.402 200 S HA -0.315 4.154 4.470 -0.001 0.000 0.233 200 S C 1.860 176.480 174.600 0.033 0.000 1.030 200 S CA 1.982 60.210 58.200 0.046 0.000 1.003 200 S CB -1.021 62.239 63.200 0.100 0.000 0.813 200 S HN 0.944 nan 8.310 nan 0.000 0.477 201 H N 0.276 119.360 119.070 0.022 0.000 2.555 201 H HA 0.373 4.928 4.556 -0.001 0.000 0.269 201 H C 0.297 175.631 175.328 0.010 0.000 0.988 201 H CA -0.167 55.892 56.048 0.019 0.000 1.178 201 H CB -0.558 29.221 29.762 0.029 0.000 1.373 201 H HN 0.431 nan 8.280 nan 0.000 0.588 202 I N 3.849 124.160 120.570 -0.432 0.000 2.331 202 I HA -0.027 4.143 4.170 -0.001 0.000 0.292 202 I C 1.512 177.535 176.117 -0.157 0.000 0.998 202 I CA -0.589 60.534 61.300 -0.295 0.000 1.267 202 I CB 1.703 39.481 38.000 -0.369 0.000 1.386 202 I HN 0.125 nan 8.210 nan 0.000 0.476 203 E N 6.283 126.429 120.200 -0.091 0.000 1.992 203 E HA -0.134 4.216 4.350 -0.001 0.000 0.202 203 E C -0.210 176.342 176.600 -0.079 0.000 1.007 203 E CA 1.151 57.514 56.400 -0.063 0.000 0.857 203 E CB -0.305 29.376 29.700 -0.032 0.000 0.796 203 E HN 0.587 nan 8.360 nan 0.000 0.486 204 E N 1.413 121.573 120.200 -0.068 0.000 2.115 204 E HA 0.393 4.742 4.350 -0.001 0.000 0.282 204 E C -0.960 175.579 176.600 -0.102 0.000 0.987 204 E CA -0.415 55.943 56.400 -0.071 0.000 0.797 204 E CB 2.202 31.879 29.700 -0.038 0.000 1.086 204 E HN -0.008 nan 8.360 nan 0.000 0.397 205 V N 4.515 124.330 119.914 -0.163 0.000 2.406 205 V HA 0.156 4.276 4.120 -0.001 0.000 0.272 205 V C 0.086 176.091 176.094 -0.148 0.000 1.043 205 V CA -0.363 61.772 62.300 -0.275 0.000 0.915 205 V CB 0.637 32.133 31.823 -0.545 0.000 0.988 205 V HN 0.547 nan 8.190 nan 0.000 0.466 206 K N 3.556 123.953 120.400 -0.005 0.000 2.207 206 K HA 0.486 4.806 4.320 -0.001 0.000 0.255 206 K C -0.463 176.287 176.600 0.250 0.000 0.941 206 K CA -0.798 55.544 56.287 0.092 0.000 0.825 206 K CB 2.061 34.616 32.500 0.090 0.000 1.119 206 K HN 0.456 nan 8.250 nan 0.000 0.430 207 E N 1.927 122.185 120.200 0.096 0.000 2.346 207 E HA 0.086 4.436 4.350 -0.001 0.000 0.317 207 E C -0.730 175.854 176.600 -0.026 0.000 1.404 207 E CA -0.060 56.227 56.400 -0.187 0.000 1.534 207 E CB 0.099 29.560 29.700 -0.400 0.000 1.309 207 E HN 0.227 nan 8.360 nan 0.000 0.499 208 V N 0.000 120.045 119.914 0.219 0.000 2.409 208 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 208 V CA 0.000 62.456 62.300 0.260 0.000 1.235 208 V CB 0.000 31.939 31.823 0.194 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556