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 3pns_1_H DATA FIRST_RESID 9 DATA SEQUENCE TVFHLGVTEA DLNGATLAII PGDPARVQKI AELXDNPVFL ASHREYTVYR DATA SEQUENCE AELDGQSVVV CSTGIGGPST SIAVEELAQL GVRTFLRVGT TGAIQPHVNV DATA SEQUENCE GDXIVTTGSV RLDGASLHFA PXEFPAVPDF DVATAXKAAA QESGATVHXG DATA SEQUENCE VTASSDTFYP GQERYDTFTG RVVRRFQGSX KEWQDXGVLN FEXESATLLT DATA SEQUENCE XCASSGLKAG CVAGVIINRT QKEIPDHATL KETEARSIKV VVEAARKXL 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.708 174.700 0.013 0.000 1.109 9 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 9 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 10 V N 0.410 120.331 119.914 0.012 0.000 2.914 10 V HA 0.747 4.867 4.120 0.000 0.000 0.314 10 V C 0.801 176.933 176.094 0.063 0.000 1.084 10 V CA -0.935 61.401 62.300 0.059 0.000 0.963 10 V CB 1.734 33.590 31.823 0.056 0.000 1.025 10 V HN 0.840 nan 8.190 nan 0.000 0.432 11 F N 0.980 120.916 119.950 -0.024 0.000 2.186 11 F HA 0.007 4.534 4.527 0.000 0.000 0.299 11 F C 1.922 177.594 175.800 -0.214 0.000 1.090 11 F CA 2.465 60.395 58.000 -0.117 0.000 1.307 11 F CB 0.148 39.086 39.000 -0.104 0.000 1.019 11 F HN 0.839 nan 8.300 nan 0.000 0.489 12 H N -1.589 117.568 119.070 0.145 0.000 2.501 12 H HA 0.217 4.773 4.556 0.000 0.000 0.281 12 H C 2.084 177.466 175.328 0.090 0.000 0.988 12 H CA 0.781 56.922 56.048 0.156 0.000 1.232 12 H CB -0.140 29.727 29.762 0.175 0.000 1.455 12 H HN 0.081 nan 8.280 nan 0.000 0.501 13 L N -0.426 120.847 121.223 0.084 0.000 2.141 13 L HA 0.034 4.374 4.340 0.000 0.000 0.209 13 L C 1.516 178.409 176.870 0.038 0.000 1.094 13 L CA 1.148 56.008 54.840 0.033 0.000 0.763 13 L CB -0.386 41.648 42.059 -0.042 0.000 0.908 13 L HN 0.638 nan 8.230 nan 0.000 0.437 14 G N 0.372 109.158 108.800 -0.023 0.000 2.143 14 G HA2 -0.248 3.712 3.960 0.000 0.000 0.249 14 G HA3 -0.248 3.712 3.960 0.000 0.000 0.249 14 G C 0.248 175.116 174.900 -0.053 0.000 0.981 14 G CA 0.314 45.377 45.100 -0.061 0.000 0.665 14 G HN 0.320 nan 8.290 nan 0.000 0.528 15 V N -2.162 117.726 119.914 -0.043 0.000 3.096 15 V HA 1.000 5.120 4.120 0.000 0.000 0.319 15 V C 0.474 176.548 176.094 -0.035 0.000 1.103 15 V CA 0.191 62.462 62.300 -0.049 0.000 1.016 15 V CB 1.648 33.437 31.823 -0.057 0.000 1.090 15 V HN 1.138 nan 8.190 nan 0.000 0.449 16 T N -2.252 112.282 114.554 -0.033 0.000 2.938 16 T HA 0.469 4.819 4.350 0.000 0.000 0.285 16 T C 0.782 175.471 174.700 -0.018 0.000 1.028 16 T CA 0.273 62.360 62.100 -0.022 0.000 1.005 16 T CB 1.806 70.660 68.868 -0.022 0.000 1.157 16 T HN 0.908 nan 8.240 nan 0.000 0.550 17 E N 0.104 120.297 120.200 -0.012 0.000 2.077 17 E HA -0.108 4.242 4.350 0.000 0.000 0.193 17 E C 2.324 178.915 176.600 -0.015 0.000 0.989 17 E CA 1.156 57.550 56.400 -0.010 0.000 0.800 17 E CB -0.532 29.165 29.700 -0.005 0.000 0.746 17 E HN 0.755 nan 8.360 nan 0.000 0.452 18 A N 1.480 124.291 122.820 -0.015 0.000 1.908 18 A HA -0.243 4.077 4.320 0.000 0.000 0.218 18 A C 1.769 179.340 177.584 -0.021 0.000 1.181 18 A CA 1.954 53.982 52.037 -0.016 0.000 0.627 18 A CB -0.626 18.366 19.000 -0.015 0.000 0.818 18 A HN 0.281 nan 8.150 nan 0.000 0.445 19 D N 0.158 120.541 120.400 -0.027 0.000 2.190 19 D HA -0.141 4.499 4.640 0.000 0.000 0.200 19 D C 1.692 177.970 176.300 -0.036 0.000 0.992 19 D CA 1.005 54.983 54.000 -0.037 0.000 0.854 19 D CB -0.307 40.463 40.800 -0.050 0.000 0.936 19 D HN 0.498 nan 8.370 nan 0.000 0.462 20 L N -0.099 121.106 121.223 -0.030 0.000 2.552 20 L HA -0.017 4.323 4.340 0.000 0.000 0.227 20 L C 0.106 176.962 176.870 -0.023 0.000 1.146 20 L CA 0.093 54.917 54.840 -0.028 0.000 0.858 20 L CB -0.456 41.587 42.059 -0.026 0.000 0.969 20 L HN -0.035 nan 8.230 nan 0.000 0.451 21 N N 0.865 119.552 118.700 -0.020 0.000 2.727 21 N HA -0.210 4.530 4.740 0.000 0.000 0.249 21 N C 1.000 176.500 175.510 -0.017 0.000 1.048 21 N CA 1.052 54.092 53.050 -0.016 0.000 0.714 21 N CB -1.470 37.009 38.487 -0.013 0.000 0.959 21 N HN 0.586 nan 8.380 nan 0.000 0.544 22 G N -2.563 106.225 108.800 -0.019 0.000 2.159 22 G HA2 -0.145 3.815 3.960 0.000 0.000 0.256 22 G HA3 -0.145 3.815 3.960 0.000 0.000 0.256 22 G C 0.338 175.221 174.900 -0.029 0.000 0.977 22 G CA 0.695 45.782 45.100 -0.021 0.000 0.652 22 G HN 1.268 nan 8.290 nan 0.000 0.531 23 A N 0.320 123.120 122.820 -0.034 0.000 2.520 23 A HA 0.601 4.921 4.320 0.000 0.000 0.245 23 A C 1.474 179.017 177.584 -0.069 0.000 1.072 23 A CA 1.744 53.751 52.037 -0.049 0.000 0.761 23 A CB 0.228 19.198 19.000 -0.049 0.000 1.004 23 A HN 1.643 nan 8.150 nan 0.000 0.499 24 T N 0.392 114.895 114.554 -0.086 0.000 3.043 24 T HA 0.373 4.723 4.350 0.000 0.000 0.272 24 T C 0.129 174.716 174.700 -0.187 0.000 0.990 24 T CA 0.033 62.065 62.100 -0.114 0.000 0.897 24 T CB -0.428 68.394 68.868 -0.077 0.000 1.111 24 T HN 0.511 nan 8.240 nan 0.000 0.529 25 L N 1.790 122.905 121.223 -0.180 0.000 2.346 25 L HA 0.875 5.215 4.340 0.000 0.000 0.276 25 L C -1.055 175.672 176.870 -0.239 0.000 1.006 25 L CA -0.906 53.796 54.840 -0.230 0.000 0.817 25 L CB 1.753 43.729 42.059 -0.138 0.000 1.272 25 L HN 0.227 nan 8.230 nan 0.000 0.421 26 A N 5.533 128.153 122.820 -0.333 0.000 2.365 26 A HA 0.734 5.054 4.320 0.000 0.000 0.318 26 A C -1.010 176.527 177.584 -0.078 0.000 1.091 26 A CA -0.590 51.337 52.037 -0.183 0.000 0.763 26 A CB 1.133 20.026 19.000 -0.178 0.000 1.248 26 A HN 0.673 nan 8.150 nan 0.000 0.442 27 I N 2.592 123.153 120.570 -0.015 0.000 2.336 27 I HA 0.360 4.530 4.170 0.000 0.000 0.292 27 I C -0.398 175.753 176.117 0.057 0.000 0.991 27 I CA -0.295 61.016 61.300 0.019 0.000 1.227 27 I CB 1.319 39.321 38.000 0.003 0.000 1.366 27 I HN 0.591 nan 8.210 nan 0.000 0.466 28 I N 5.812 126.431 120.570 0.082 0.000 2.537 28 I HA 0.508 4.678 4.170 0.000 0.000 0.276 28 I C -2.685 173.472 176.117 0.067 0.000 1.063 28 I CA -1.954 59.405 61.300 0.099 0.000 1.144 28 I CB 0.905 38.995 38.000 0.149 0.000 1.252 28 I HN 0.217 nan 8.210 nan 0.000 0.480 29 P HA 0.225 nan 4.420 nan 0.000 0.277 29 P C 0.696 178.018 177.300 0.037 0.000 1.271 29 P CA -0.035 63.085 63.100 0.032 0.000 0.795 29 P CB 1.632 33.342 31.700 0.016 0.000 1.101 30 G N -0.527 108.285 108.800 0.021 0.000 2.408 30 G HA2 -0.063 3.897 3.960 0.000 0.000 0.213 30 G HA3 -0.063 3.897 3.960 0.000 0.000 0.213 30 G C 0.283 175.183 174.900 0.001 0.000 1.177 30 G CA 0.400 45.508 45.100 0.013 0.000 0.802 30 G HN 0.500 nan 8.290 nan 0.000 0.533 31 D N 0.734 121.132 120.400 -0.003 0.000 2.325 31 D HA 0.260 4.900 4.640 0.000 0.000 0.251 31 D C -1.366 174.938 176.300 0.007 0.000 1.196 31 D CA -2.311 51.684 54.000 -0.009 0.000 0.866 31 D CB 1.844 42.637 40.800 -0.013 0.000 1.101 31 D HN -0.048 nan 8.370 nan 0.000 0.476 32 P HA -0.140 nan 4.420 nan 0.000 0.217 32 P C 0.789 178.121 177.300 0.054 0.000 1.148 32 P CA 1.246 64.376 63.100 0.049 0.000 0.828 32 P CB 0.195 31.921 31.700 0.043 0.000 0.783 33 A N -0.763 122.072 122.820 0.026 0.000 2.168 33 A HA -0.094 4.226 4.320 0.000 0.000 0.215 33 A C 1.954 179.537 177.584 -0.003 0.000 1.152 33 A CA 1.023 53.072 52.037 0.019 0.000 0.716 33 A CB -0.565 18.439 19.000 0.007 0.000 0.794 33 A HN 0.026 nan 8.150 nan 0.000 0.465 34 R N -0.759 119.735 120.500 -0.011 0.000 2.334 34 R HA 0.156 4.496 4.340 0.000 0.000 0.216 34 R C 1.574 177.836 176.300 -0.064 0.000 0.905 34 R CA 0.499 56.579 56.100 -0.033 0.000 1.064 34 R CB -0.471 29.816 30.300 -0.022 0.000 1.046 34 R HN 0.414 nan 8.270 nan 0.000 0.508 35 V N 1.300 121.176 119.914 -0.062 0.000 2.295 35 V HA -0.266 3.854 4.120 0.000 0.000 0.246 35 V C 2.628 178.487 176.094 -0.392 0.000 1.049 35 V CA 1.905 64.127 62.300 -0.130 0.000 1.024 35 V CB -0.463 31.356 31.823 -0.006 0.000 0.648 35 V HN 0.320 nan 8.190 nan 0.000 0.447 36 Q N -0.086 119.427 119.800 -0.479 0.000 2.084 36 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 36 Q C 2.394 178.195 176.000 -0.330 0.000 0.978 36 Q CA 1.685 57.079 55.803 -0.681 0.000 0.844 36 Q CB -0.074 28.486 28.738 -0.296 0.000 0.898 36 Q HN 0.553 nan 8.270 nan 0.000 0.426 37 K N 0.125 120.416 120.400 -0.180 0.000 2.063 37 K HA -0.144 4.176 4.320 0.000 0.000 0.208 37 K C 2.074 178.613 176.600 -0.102 0.000 1.048 37 K CA 1.392 57.617 56.287 -0.105 0.000 0.928 37 K CB -0.113 32.347 32.500 -0.066 0.000 0.713 37 K HN 0.329 nan 8.250 nan 0.000 0.442 38 I N 0.519 121.019 120.570 -0.118 0.000 2.286 38 I HA -0.215 3.955 4.170 0.000 0.000 0.245 38 I C 2.449 178.511 176.117 -0.092 0.000 1.104 38 I CA 0.883 62.131 61.300 -0.087 0.000 1.397 38 I CB -0.328 37.631 38.000 -0.068 0.000 1.072 38 I HN 0.090 nan 8.210 nan 0.000 0.417 39 A N 0.452 123.176 122.820 -0.160 0.000 1.933 39 A HA -0.220 4.100 4.320 0.000 0.000 0.218 39 A C 2.143 179.702 177.584 -0.041 0.000 1.175 39 A CA 1.632 53.609 52.037 -0.100 0.000 0.628 39 A CB -0.554 18.344 19.000 -0.170 0.000 0.814 39 A HN 0.439 nan 8.150 nan 0.000 0.444 40 E N -0.944 119.217 120.200 -0.065 0.000 2.418 40 E HA 0.007 4.357 4.350 0.000 0.000 0.197 40 E C 0.137 176.730 176.600 -0.011 0.000 1.026 40 E CA -0.334 56.056 56.400 -0.016 0.000 0.862 40 E CB -0.065 29.625 29.700 -0.017 0.000 0.799 40 E HN 0.357 nan 8.360 nan 0.000 0.518 44 N N 0.364 119.087 118.700 0.037 0.000 2.686 44 N HA -0.114 4.626 4.740 0.000 0.000 0.261 44 N C -2.445 173.108 175.510 0.071 0.000 1.001 44 N CA 0.473 53.551 53.050 0.046 0.000 0.764 44 N CB -1.110 37.397 38.487 0.032 0.000 0.898 44 N HN 0.300 nan 8.380 nan 0.000 0.544 45 P HA 0.182 nan 4.420 nan 0.000 0.269 45 P C -0.180 177.234 177.300 0.191 0.000 1.209 45 P CA -0.034 63.176 63.100 0.184 0.000 0.776 45 P CB 1.127 32.955 31.700 0.213 0.000 0.876 46 V N 3.738 123.765 119.914 0.188 0.000 2.668 46 V HA 0.220 4.340 4.120 0.000 0.000 0.304 46 V C -0.348 175.570 176.094 -0.294 0.000 1.071 46 V CA -0.709 61.602 62.300 0.018 0.000 0.894 46 V CB 1.661 33.480 31.823 -0.006 0.000 1.008 46 V HN 0.489 nan 8.190 nan 0.000 0.425 47 F N 4.705 124.223 119.950 -0.720 0.000 2.467 47 F HA 0.425 4.952 4.527 0.000 0.000 0.362 47 F C 0.698 176.210 175.800 -0.479 0.000 1.090 47 F CA 0.198 57.506 58.000 -1.154 0.000 1.202 47 F CB 0.694 39.201 39.000 -0.822 0.000 1.113 47 F HN 0.457 nan 8.300 nan 0.000 0.541 48 L N 4.819 125.352 121.223 -1.150 0.000 2.349 48 L HA 0.492 4.832 4.340 0.000 0.000 0.200 48 L C 0.512 176.920 176.870 -0.770 0.000 1.064 48 L CA 0.407 54.840 54.840 -0.679 0.000 0.821 48 L CB -0.230 41.594 42.059 -0.390 0.000 1.027 48 L HN 0.755 nan 8.230 nan 0.000 0.476 49 A N -1.108 121.021 122.820 -1.151 0.000 2.590 49 A HA 0.651 4.971 4.320 0.000 0.000 0.294 49 A C -1.216 176.207 177.584 -0.267 0.000 1.046 49 A CA -0.357 51.389 52.037 -0.485 0.000 0.684 49 A CB 1.350 20.244 19.000 -0.178 0.000 1.279 49 A HN -0.095 nan 8.150 nan 0.000 0.415 50 S N 1.033 116.844 115.700 0.185 0.000 2.557 50 S HA 0.714 5.184 4.470 0.000 0.000 0.291 50 S C -1.105 173.658 174.600 0.271 0.000 1.116 50 S CA -0.432 57.927 58.200 0.265 0.000 0.992 50 S CB 1.064 64.489 63.200 0.375 0.000 1.028 50 S HN 0.766 nan 8.310 nan 0.000 0.484 51 H N 2.835 122.005 119.070 0.167 0.000 2.856 51 H HA 0.444 5.000 4.556 0.000 0.000 0.355 51 H C 0.398 175.828 175.328 0.171 0.000 1.079 51 H CA -0.464 55.679 56.048 0.159 0.000 1.240 51 H CB 0.758 30.617 29.762 0.161 0.000 1.701 51 H HN 0.816 nan 8.280 nan 0.000 0.527 52 R N 0.531 120.743 120.500 -0.480 0.000 3.772 52 R HA -0.264 4.076 4.340 0.000 0.000 0.480 52 R C 1.146 177.298 176.300 -0.247 0.000 0.241 52 R CA 2.091 57.962 56.100 -0.382 0.000 1.508 52 R CB -0.971 29.076 30.300 -0.422 0.000 0.956 52 R HN 0.826 nan 8.270 nan 0.000 0.583 53 E N 1.319 121.266 120.200 -0.422 0.000 2.476 53 E HA -0.032 4.318 4.350 0.000 0.000 0.191 53 E C -0.410 175.966 176.600 -0.374 0.000 1.064 53 E CA 0.610 56.777 56.400 -0.389 0.000 0.866 53 E CB 0.193 29.641 29.700 -0.419 0.000 0.952 53 E HN 0.458 nan 8.360 nan 0.000 0.492 54 Y N 1.729 122.060 120.300 0.053 0.000 2.595 54 Y HA 0.281 4.831 4.550 0.000 0.000 0.347 54 Y C 0.151 176.110 175.900 0.099 0.000 1.025 54 Y CA -0.486 57.664 58.100 0.083 0.000 1.295 54 Y CB 1.072 39.600 38.460 0.113 0.000 1.147 54 Y HN -0.240 nan 8.280 nan 0.000 0.515 55 T N 3.828 118.519 114.554 0.227 0.000 2.767 55 T HA 0.573 4.923 4.350 0.000 0.000 0.284 55 T C -0.398 174.413 174.700 0.185 0.000 0.973 55 T CA -0.590 61.644 62.100 0.222 0.000 0.996 55 T CB 0.876 69.919 68.868 0.291 0.000 0.927 55 T HN 0.222 nan 8.240 nan 0.000 0.456 56 V N 4.437 124.375 119.914 0.040 0.000 2.487 56 V HA 0.506 4.626 4.120 0.000 0.000 0.298 56 V C -1.105 174.951 176.094 -0.063 0.000 1.028 56 V CA -0.937 61.370 62.300 0.012 0.000 0.860 56 V CB 1.096 32.880 31.823 -0.064 0.000 0.991 56 V HN 0.839 nan 8.190 nan 0.000 0.427 57 Y N 3.505 123.751 120.300 -0.089 0.000 2.562 57 Y HA 0.738 5.288 4.550 0.000 0.000 0.343 57 Y C 0.418 176.290 175.900 -0.047 0.000 1.025 57 Y CA -0.993 57.068 58.100 -0.065 0.000 1.082 57 Y CB 2.215 40.684 38.460 0.016 0.000 1.264 57 Y HN 0.647 nan 8.280 nan 0.000 0.478 58 R N 1.592 122.152 120.500 0.101 0.000 2.670 58 R HA 0.973 5.313 4.340 0.000 0.000 0.289 58 R C -1.764 174.591 176.300 0.092 0.000 0.965 58 R CA -0.723 55.414 56.100 0.063 0.000 0.899 58 R CB 2.025 32.327 30.300 0.002 0.000 1.173 58 R HN 0.669 nan 8.270 nan 0.000 0.456 59 A N 2.278 125.138 122.820 0.066 0.000 2.524 59 A HA 0.600 4.920 4.320 0.000 0.000 0.289 59 A C -1.435 176.166 177.584 0.028 0.000 1.248 59 A CA -0.939 51.133 52.037 0.060 0.000 0.712 59 A CB 1.766 20.805 19.000 0.066 0.000 1.312 59 A HN 0.813 nan 8.150 nan 0.000 0.441 60 E N -0.657 119.556 120.200 0.022 0.000 2.248 60 E HA 0.560 4.910 4.350 0.000 0.000 0.267 60 E C -1.923 174.681 176.600 0.005 0.000 0.877 60 E CA -0.626 55.779 56.400 0.009 0.000 0.759 60 E CB 2.530 32.235 29.700 0.009 0.000 1.182 60 E HN 0.349 nan 8.360 nan 0.000 0.418 61 L N 3.384 124.606 121.223 -0.002 0.000 2.404 61 L HA 0.330 4.670 4.340 0.000 0.000 0.272 61 L C -1.067 175.799 176.870 -0.007 0.000 0.980 61 L CA -0.277 54.560 54.840 -0.005 0.000 0.836 61 L CB 1.116 43.168 42.059 -0.011 0.000 1.238 61 L HN 0.494 nan 8.230 nan 0.000 0.408 62 D N 4.521 124.918 120.400 -0.005 0.000 2.701 62 D HA -0.204 4.436 4.640 0.000 0.000 0.235 62 D C 1.151 177.448 176.300 -0.005 0.000 1.155 62 D CA 1.581 55.578 54.000 -0.005 0.000 0.649 62 D CB -1.029 39.767 40.800 -0.007 0.000 1.050 62 D HN 1.213 nan 8.370 nan 0.000 0.425 63 G N -0.652 108.145 108.800 -0.004 0.000 2.159 63 G HA2 -0.335 3.625 3.960 0.000 0.000 0.256 63 G HA3 -0.335 3.625 3.960 0.000 0.000 0.256 63 G C 0.108 175.005 174.900 -0.006 0.000 0.977 63 G CA 0.535 45.633 45.100 -0.004 0.000 0.652 63 G HN 0.520 nan 8.290 nan 0.000 0.531 64 Q N -0.067 119.728 119.800 -0.008 0.000 2.342 64 Q HA 0.610 4.950 4.340 0.000 0.000 0.267 64 Q C -0.295 175.697 176.000 -0.013 0.000 1.038 64 Q CA -0.475 55.320 55.803 -0.012 0.000 0.832 64 Q CB 2.044 30.772 28.738 -0.017 0.000 1.323 64 Q HN 0.183 nan 8.270 nan 0.000 0.448 65 S N 1.383 117.074 115.700 -0.015 0.000 2.505 65 S HA 0.407 4.877 4.470 0.000 0.000 0.276 65 S C -0.315 174.271 174.600 -0.024 0.000 1.274 65 S CA -0.612 57.580 58.200 -0.014 0.000 1.053 65 S CB 0.077 63.268 63.200 -0.014 0.000 0.919 65 S HN 0.414 nan 8.310 nan 0.000 0.490 66 V N 3.108 123.012 119.914 -0.017 0.000 2.914 66 V HA 0.891 5.011 4.120 0.000 0.000 0.314 66 V C -0.305 175.781 176.094 -0.014 0.000 1.084 66 V CA -0.910 61.373 62.300 -0.028 0.000 0.963 66 V CB 1.514 33.322 31.823 -0.025 0.000 1.025 66 V HN 0.606 nan 8.190 nan 0.000 0.432 67 V N 3.330 123.228 119.914 -0.026 0.000 2.604 67 V HA 0.792 4.912 4.120 0.000 0.000 0.305 67 V C -0.645 175.460 176.094 0.018 0.000 1.043 67 V CA -0.315 61.986 62.300 0.002 0.000 0.888 67 V CB 2.072 33.889 31.823 -0.011 0.000 0.995 67 V HN 0.923 nan 8.190 nan 0.000 0.429 68 V N 5.667 125.617 119.914 0.060 0.000 2.495 68 V HA 0.616 4.736 4.120 0.000 0.000 0.298 68 V C -0.297 175.857 176.094 0.100 0.000 1.031 68 V CA -0.475 61.862 62.300 0.062 0.000 0.871 68 V CB 1.368 33.212 31.823 0.036 0.000 0.988 68 V HN 1.054 nan 8.190 nan 0.000 0.432 69 C N 4.801 124.162 119.300 0.101 0.000 2.607 69 C HA 0.654 5.114 4.460 0.000 0.000 0.350 69 C C 0.454 175.533 174.990 0.148 0.000 1.101 69 C CA -0.393 58.706 59.018 0.135 0.000 1.282 69 C CB 0.911 28.730 27.740 0.131 0.000 1.825 69 C HN 1.081 nan 8.230 nan 0.000 0.460 70 S N 3.467 119.264 115.700 0.163 0.000 2.593 70 S HA 0.458 4.928 4.470 0.000 0.000 0.269 70 S C 0.813 175.535 174.600 0.204 0.000 1.334 70 S CA 0.450 58.730 58.200 0.133 0.000 1.015 70 S CB 1.210 64.465 63.200 0.092 0.000 0.912 70 S HN 1.123 nan 8.310 nan 0.000 0.541 71 T N -2.346 112.289 114.554 0.136 0.000 3.004 71 T HA 0.564 4.914 4.350 0.000 0.000 0.266 71 T C 1.076 175.810 174.700 0.056 0.000 0.986 71 T CA 0.210 62.425 62.100 0.192 0.000 0.902 71 T CB -0.611 68.333 68.868 0.126 0.000 1.118 71 T HN 1.900 nan 8.240 nan 0.000 0.522 72 G N 1.679 110.449 108.800 -0.050 0.000 2.782 72 G HA2 -0.115 3.845 3.960 0.000 0.000 0.228 72 G HA3 -0.115 3.845 3.960 0.000 0.000 0.228 72 G C -0.672 174.203 174.900 -0.041 0.000 1.372 72 G CA -0.498 44.541 45.100 -0.101 0.000 0.862 72 G HN 0.614 nan 8.290 nan 0.000 0.547 73 I N 2.142 122.684 120.570 -0.047 0.000 2.342 73 I HA 0.571 4.741 4.170 0.000 0.000 0.291 73 I C 1.008 177.118 176.117 -0.012 0.000 1.010 73 I CA 1.018 62.304 61.300 -0.024 0.000 1.308 73 I CB 0.919 38.900 38.000 -0.032 0.000 1.400 73 I HN 2.031 nan 8.210 nan 0.000 0.488 74 G N 3.809 112.609 108.800 0.001 0.000 2.619 74 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 74 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 74 G C 0.533 175.434 174.900 0.002 0.000 1.256 74 G CA -0.457 44.645 45.100 0.003 0.000 0.826 74 G HN 0.920 nan 8.290 nan 0.000 0.619 75 G N 0.178 108.978 108.800 -0.001 0.000 2.440 75 G HA2 0.051 4.011 3.960 0.000 0.000 0.218 75 G HA3 0.051 4.011 3.960 0.000 0.000 0.218 75 G C 0.109 175.006 174.900 -0.005 0.000 1.154 75 G CA 2.168 47.266 45.100 -0.004 0.000 0.767 75 G HN 0.686 nan 8.290 nan 0.000 0.552 76 P HA -0.092 nan 4.420 nan 0.000 0.215 76 P C 2.432 179.736 177.300 0.008 0.000 1.157 76 P CA 2.232 65.317 63.100 -0.025 0.000 0.863 76 P CB -0.163 31.516 31.700 -0.035 0.000 0.787 77 S N -2.201 113.516 115.700 0.028 0.000 2.428 77 S HA -0.089 4.381 4.470 0.000 0.000 0.230 77 S C 1.875 176.567 174.600 0.152 0.000 1.014 77 S CA 1.609 59.866 58.200 0.095 0.000 0.957 77 S CB -1.834 61.384 63.200 0.030 0.000 0.784 77 S HN 0.072 nan 8.310 nan 0.000 0.499 78 T N 2.898 117.493 114.554 0.069 0.000 2.777 78 T HA -0.069 4.281 4.350 0.000 0.000 0.266 78 T C 2.336 177.019 174.700 -0.028 0.000 1.040 78 T CA 1.628 63.750 62.100 0.037 0.000 1.141 78 T CB -0.645 68.221 68.868 -0.004 0.000 0.868 78 T HN 0.780 nan 8.240 nan 0.000 0.444 79 S N 1.625 117.312 115.700 -0.022 0.000 2.382 79 S HA -0.059 4.411 4.470 0.000 0.000 0.228 79 S C 2.081 176.657 174.600 -0.040 0.000 1.027 79 S CA 0.823 59.009 58.200 -0.024 0.000 0.991 79 S CB -0.827 62.453 63.200 0.133 0.000 0.823 79 S HN 0.512 nan 8.310 nan 0.000 0.469 80 I N 2.317 122.853 120.570 -0.056 0.000 2.179 80 I HA -0.141 4.029 4.170 0.000 0.000 0.242 80 I C 3.142 179.137 176.117 -0.203 0.000 1.088 80 I CA 1.221 62.430 61.300 -0.150 0.000 1.357 80 I CB -0.777 37.050 38.000 -0.289 0.000 1.051 80 I HN 0.443 nan 8.210 nan 0.000 0.409 81 A N 0.459 123.156 122.820 -0.205 0.000 1.902 81 A HA -0.142 4.178 4.320 0.000 0.000 0.217 81 A C 2.433 179.953 177.584 -0.107 0.000 1.181 81 A CA 1.726 53.642 52.037 -0.202 0.000 0.623 81 A CB -0.951 18.029 19.000 -0.033 0.000 0.818 81 A HN 0.243 nan 8.150 nan 0.000 0.443 82 V N 0.159 119.963 119.914 -0.183 0.000 2.358 82 V HA -0.220 3.900 4.120 0.000 0.000 0.246 82 V C 2.614 178.565 176.094 -0.239 0.000 1.047 82 V CA 2.384 64.445 62.300 -0.399 0.000 1.035 82 V CB -0.658 30.759 31.823 -0.676 0.000 0.658 82 V HN 0.764 nan 8.190 nan 0.000 0.452 83 E N 0.850 120.962 120.200 -0.148 0.000 2.077 83 E HA -0.224 4.126 4.350 0.000 0.000 0.193 83 E C 2.064 178.665 176.600 0.001 0.000 0.989 83 E CA 1.791 58.159 56.400 -0.054 0.000 0.800 83 E CB -0.226 29.475 29.700 0.001 0.000 0.746 83 E HN 0.679 nan 8.360 nan 0.000 0.452 84 E N -0.203 119.992 120.200 -0.008 0.000 2.158 84 E HA -0.039 4.311 4.350 0.000 0.000 0.191 84 E C 2.201 178.830 176.600 0.049 0.000 0.982 84 E CA 0.662 57.074 56.400 0.020 0.000 0.823 84 E CB -0.037 29.664 29.700 0.002 0.000 0.766 84 E HN 0.301 nan 8.360 nan 0.000 0.468 85 L N 0.697 121.972 121.223 0.088 0.000 2.056 85 L HA -0.147 4.193 4.340 0.000 0.000 0.207 85 L C 2.602 179.588 176.870 0.194 0.000 1.078 85 L CA 0.943 55.880 54.840 0.162 0.000 0.749 85 L CB -0.450 41.801 42.059 0.321 0.000 0.901 85 L HN 0.140 nan 8.230 nan 0.000 0.433 86 A N -0.477 122.493 122.820 0.251 0.000 1.933 86 A HA -0.253 4.067 4.320 0.000 0.000 0.218 86 A C 2.196 179.840 177.584 0.099 0.000 1.175 86 A CA 1.496 53.656 52.037 0.205 0.000 0.628 86 A CB -0.458 18.633 19.000 0.153 0.000 0.814 86 A HN 0.478 nan 8.150 nan 0.000 0.444 87 Q N -0.700 119.144 119.800 0.073 0.000 2.226 87 Q HA -0.018 4.322 4.340 0.000 0.000 0.204 87 Q C 1.255 177.279 176.000 0.040 0.000 0.975 87 Q CA 0.968 56.801 55.803 0.050 0.000 0.866 87 Q CB -0.211 28.555 28.738 0.046 0.000 0.915 87 Q HN 0.669 nan 8.270 nan 0.000 0.440 88 L N -1.073 120.175 121.223 0.042 0.000 2.653 88 L HA 0.220 4.560 4.340 0.000 0.000 0.231 88 L C 0.959 177.838 176.870 0.014 0.000 1.153 88 L CA 0.354 55.208 54.840 0.023 0.000 0.933 88 L CB 0.267 42.336 42.059 0.016 0.000 1.175 88 L HN 0.373 nan 8.230 nan 0.000 0.473 89 G N -0.374 108.439 108.800 0.023 0.000 2.184 89 G HA2 -0.225 3.735 3.960 0.000 0.000 0.206 89 G HA3 -0.225 3.735 3.960 0.000 0.000 0.206 89 G C 0.212 175.101 174.900 -0.017 0.000 0.995 89 G CA -0.200 44.903 45.100 0.005 0.000 0.651 89 G HN 0.053 nan 8.290 nan 0.000 0.511 90 V N 1.544 121.445 119.914 -0.022 0.000 2.614 90 V HA 0.520 4.640 4.120 0.000 0.000 0.291 90 V C 1.348 177.371 176.094 -0.117 0.000 1.049 90 V CA 0.072 62.277 62.300 -0.159 0.000 1.038 90 V CB 1.481 33.115 31.823 -0.314 0.000 0.980 90 V HN 0.303 nan 8.190 nan 0.000 0.481 91 R N 1.349 121.722 120.500 -0.212 0.000 2.513 91 R HA 0.227 4.567 4.340 0.000 0.000 0.245 91 R C 0.006 176.256 176.300 -0.084 0.000 0.908 91 R CA 0.130 56.203 56.100 -0.045 0.000 1.023 91 R CB 1.001 31.290 30.300 -0.019 0.000 1.338 91 R HN 0.683 nan 8.270 nan 0.000 0.575 92 T N 1.075 115.416 114.554 -0.355 0.000 2.881 92 T HA 0.602 4.952 4.350 0.000 0.000 0.290 92 T C -1.098 173.318 174.700 -0.474 0.000 1.000 92 T CA -0.274 61.689 62.100 -0.227 0.000 0.978 92 T CB 1.384 70.172 68.868 -0.133 0.000 0.997 92 T HN -0.163 nan 8.240 nan 0.000 0.443 93 F N 2.741 122.681 119.950 -0.016 0.000 2.499 93 F HA 0.573 5.100 4.527 0.000 0.000 0.333 93 F C -0.773 175.017 175.800 -0.016 0.000 1.138 93 F CA -0.997 56.993 58.000 -0.017 0.000 0.945 93 F CB 1.363 40.347 39.000 -0.026 0.000 1.181 93 F HN 0.228 nan 8.300 nan 0.000 0.435 94 L N 4.097 125.383 121.223 0.106 0.000 2.294 94 L HA 0.513 4.853 4.340 0.000 0.000 0.283 94 L C -0.107 176.802 176.870 0.065 0.000 1.015 94 L CA -0.581 54.296 54.840 0.061 0.000 0.831 94 L CB 1.311 43.379 42.059 0.016 0.000 1.217 94 L HN 0.442 nan 8.230 nan 0.000 0.420 95 R N 2.864 123.400 120.500 0.059 0.000 2.308 95 R HA 0.721 5.061 4.340 0.000 0.000 0.305 95 R C -1.288 175.027 176.300 0.025 0.000 1.053 95 R CA -0.278 55.849 56.100 0.046 0.000 0.957 95 R CB 1.402 31.724 30.300 0.037 0.000 1.022 95 R HN 0.380 nan 8.270 nan 0.000 0.461 96 V N 4.266 124.193 119.914 0.021 0.000 2.735 96 V HA 0.972 5.092 4.120 0.000 0.000 0.310 96 V C -0.386 175.714 176.094 0.011 0.000 1.061 96 V CA 0.287 62.593 62.300 0.010 0.000 0.913 96 V CB 1.692 33.517 31.823 0.004 0.000 1.005 96 V HN 0.991 nan 8.190 nan 0.000 0.428 97 G N 3.195 112.000 108.800 0.008 0.000 2.561 97 G HA2 0.641 4.601 3.960 0.000 0.000 0.310 97 G HA3 0.641 4.601 3.960 0.000 0.000 0.310 97 G C -0.625 174.281 174.900 0.010 0.000 1.292 97 G CA 0.150 45.255 45.100 0.010 0.000 0.811 97 G HN 1.155 nan 8.290 nan 0.000 0.482 98 T N -2.640 111.924 114.554 0.017 0.000 2.932 98 T HA 0.779 5.129 4.350 0.000 0.000 0.289 98 T C -0.430 174.290 174.700 0.033 0.000 1.039 98 T CA -0.453 61.660 62.100 0.021 0.000 1.024 98 T CB 2.136 71.019 68.868 0.025 0.000 1.090 98 T HN 1.068 nan 8.240 nan 0.000 0.496 99 T N -0.384 114.188 114.554 0.031 0.000 2.853 99 T HA 0.659 5.009 4.350 0.000 0.000 0.311 99 T C -0.694 174.023 174.700 0.029 0.000 1.307 99 T CA -0.440 61.680 62.100 0.033 0.000 1.019 99 T CB 1.387 70.264 68.868 0.015 0.000 1.264 99 T HN 1.170 nan 8.240 nan 0.000 0.497 100 G N 1.606 110.429 108.800 0.038 0.000 2.384 100 G HA2 0.641 4.601 3.960 0.000 0.000 0.316 100 G HA3 0.641 4.601 3.960 0.000 0.000 0.316 100 G C 0.053 174.966 174.900 0.022 0.000 1.160 100 G CA -0.170 44.950 45.100 0.033 0.000 0.936 100 G HN 0.974 nan 8.290 nan 0.000 0.455 101 A N 2.386 125.192 122.820 -0.022 0.000 2.407 101 A HA 0.520 4.840 4.320 0.000 0.000 0.248 101 A C 1.138 178.692 177.584 -0.050 0.000 1.082 101 A CA -0.301 51.690 52.037 -0.077 0.000 0.785 101 A CB 0.199 19.123 19.000 -0.126 0.000 1.020 101 A HN 1.289 nan 8.150 nan 0.000 0.489 102 I N -2.249 118.270 120.570 -0.085 0.000 4.240 102 I HA 0.255 4.425 4.170 0.000 0.000 0.331 102 I C -0.281 175.806 176.117 -0.050 0.000 1.381 102 I CA -0.269 61.008 61.300 -0.038 0.000 1.136 102 I CB 0.193 38.172 38.000 -0.036 0.000 1.137 102 I HN 0.352 nan 8.210 nan 0.000 0.411 103 Q N 2.043 121.772 119.800 -0.118 0.000 2.282 103 Q HA 0.403 4.743 4.340 0.000 0.000 0.260 103 Q C -2.033 173.879 176.000 -0.147 0.000 0.964 103 Q CA -1.835 53.900 55.803 -0.113 0.000 0.880 103 Q CB 2.188 30.809 28.738 -0.196 0.000 1.286 103 Q HN -0.010 nan 8.270 nan 0.000 0.445 104 P HA -0.145 nan 4.420 nan 0.000 0.221 104 P C 0.897 178.190 177.300 -0.011 0.000 1.150 104 P CA 1.273 64.370 63.100 -0.006 0.000 0.800 104 P CB 0.094 31.822 31.700 0.046 0.000 0.787 105 H N -1.668 117.381 119.070 -0.035 0.000 2.555 105 H HA 0.088 4.644 4.556 0.000 0.000 0.269 105 H C -0.013 175.287 175.328 -0.047 0.000 0.988 105 H CA 0.300 56.336 56.048 -0.020 0.000 1.178 105 H CB -0.805 28.958 29.762 0.002 0.000 1.373 105 H HN -0.067 nan 8.280 nan 0.000 0.588 106 V N 3.585 123.172 119.914 -0.545 0.000 2.406 106 V HA 0.098 4.218 4.120 0.000 0.000 0.272 106 V C 0.024 176.010 176.094 -0.180 0.000 1.043 106 V CA -0.768 61.239 62.300 -0.487 0.000 0.915 106 V CB 1.120 32.545 31.823 -0.664 0.000 0.988 106 V HN 0.372 nan 8.190 nan 0.000 0.466 107 N N 2.813 121.485 118.700 -0.047 0.000 2.492 107 N HA 0.407 5.147 4.740 0.000 0.000 0.289 107 N C -0.342 175.166 175.510 -0.004 0.000 1.133 107 N CA -0.562 52.483 53.050 -0.010 0.000 0.961 107 N CB 2.039 40.541 38.487 0.025 0.000 1.186 107 N HN 0.348 nan 8.380 nan 0.000 0.493 108 V N 0.988 120.900 119.914 -0.004 0.000 2.557 108 V HA 0.165 4.285 4.120 0.000 0.000 0.301 108 V C 1.517 177.616 176.094 0.007 0.000 1.026 108 V CA 1.486 63.786 62.300 0.000 0.000 1.137 108 V CB -0.020 31.804 31.823 0.002 0.000 0.917 108 V HN 1.070 nan 8.190 nan 0.000 0.484 109 G N 3.569 112.374 108.800 0.007 0.000 2.194 109 G HA2 -0.179 3.781 3.960 0.000 0.000 0.236 109 G HA3 -0.179 3.781 3.960 0.000 0.000 0.236 109 G C -0.003 174.909 174.900 0.021 0.000 0.987 109 G CA 0.062 45.167 45.100 0.008 0.000 0.635 109 G HN 0.667 nan 8.290 nan 0.000 0.520 113 V N 4.148 124.071 119.914 0.015 0.000 2.370 113 V HA 0.349 4.469 4.120 0.000 0.000 0.283 113 V C 0.402 176.490 176.094 -0.009 0.000 1.023 113 V CA -0.430 61.865 62.300 -0.008 0.000 0.857 113 V CB 1.632 33.438 31.823 -0.028 0.000 0.985 113 V HN 0.723 nan 8.190 nan 0.000 0.443 114 T N 3.622 118.167 114.554 -0.014 0.000 2.834 114 T HA 0.161 4.511 4.350 0.000 0.000 0.298 114 T C 1.232 175.924 174.700 -0.013 0.000 0.966 114 T CA 0.464 62.553 62.100 -0.018 0.000 1.141 114 T CB 0.835 69.691 68.868 -0.021 0.000 0.905 114 T HN 0.995 nan 8.240 nan 0.000 0.535 115 T N -0.090 114.459 114.554 -0.008 0.000 3.023 115 T HA 0.481 4.831 4.350 0.000 0.000 0.253 115 T C 0.755 175.460 174.700 0.009 0.000 1.038 115 T CA -0.003 62.102 62.100 0.009 0.000 0.962 115 T CB 0.397 69.278 68.868 0.022 0.000 1.018 115 T HN 0.802 nan 8.240 nan 0.000 0.521 116 G N -0.089 108.705 108.800 -0.011 0.000 2.633 116 G HA2 0.478 4.438 3.960 0.000 0.000 0.299 116 G HA3 0.478 4.438 3.960 0.000 0.000 0.299 116 G C -1.495 173.378 174.900 -0.045 0.000 1.501 116 G CA -0.720 44.369 45.100 -0.019 0.000 0.887 116 G HN 0.157 nan 8.290 nan 0.000 0.561 117 S N -0.336 115.339 115.700 -0.042 0.000 2.472 117 S HA 0.605 5.075 4.470 0.000 0.000 0.303 117 S C 0.284 174.826 174.600 -0.097 0.000 1.099 117 S CA -0.623 57.532 58.200 -0.075 0.000 1.077 117 S CB 1.884 65.055 63.200 -0.048 0.000 1.031 117 S HN 0.749 nan 8.310 nan 0.000 0.487 118 V N 3.868 123.670 119.914 -0.186 0.000 2.479 118 V HA 0.148 4.268 4.120 0.000 0.000 0.281 118 V C 0.642 176.660 176.094 -0.127 0.000 1.031 118 V CA -0.032 62.127 62.300 -0.236 0.000 1.038 118 V CB -0.198 31.289 31.823 -0.560 0.000 0.981 118 V HN 0.706 nan 8.190 nan 0.000 0.478 119 R N 5.541 126.018 120.500 -0.038 0.000 2.893 119 R HA 0.296 4.636 4.340 0.000 0.000 0.243 119 R C 0.012 176.354 176.300 0.069 0.000 1.481 119 R CA -0.092 56.024 56.100 0.027 0.000 1.250 119 R CB -0.027 30.310 30.300 0.062 0.000 1.213 119 R HN 0.666 nan 8.270 nan 0.000 0.609 120 L N 2.295 123.567 121.223 0.082 0.000 2.912 120 L HA 0.118 4.458 4.340 0.000 0.000 0.240 120 L C 0.326 177.291 176.870 0.158 0.000 1.262 120 L CA -0.259 54.697 54.840 0.194 0.000 1.058 120 L CB -0.640 41.581 42.059 0.271 0.000 1.383 120 L HN 0.546 nan 8.230 nan 0.000 0.512 121 D N -1.423 119.042 120.400 0.109 0.000 2.666 121 D HA 0.366 5.006 4.640 0.000 0.000 0.252 121 D C 0.757 177.110 176.300 0.088 0.000 1.143 121 D CA -0.148 53.901 54.000 0.081 0.000 1.096 121 D CB 1.565 42.396 40.800 0.052 0.000 1.260 121 D HN -0.085 nan 8.370 nan 0.000 0.633 122 G N -1.517 107.317 108.800 0.057 0.000 2.659 122 G HA2 0.286 4.246 3.960 0.000 0.000 0.197 122 G HA3 0.286 4.246 3.960 0.000 0.000 0.197 122 G C 1.215 176.127 174.900 0.019 0.000 1.099 122 G CA 0.640 45.778 45.100 0.063 0.000 0.759 122 G HN 0.616 nan 8.290 nan 0.000 0.715 123 A N 1.824 124.605 122.820 -0.066 0.000 1.969 123 A HA 0.027 4.347 4.320 0.000 0.000 0.218 123 A C 2.658 180.303 177.584 0.101 0.000 1.169 123 A CA 2.393 54.333 52.037 -0.162 0.000 0.635 123 A CB -0.675 18.272 19.000 -0.088 0.000 0.810 123 A HN 0.836 nan 8.150 nan 0.000 0.445 124 S N 0.498 116.282 115.700 0.141 0.000 2.387 124 S HA -0.181 4.289 4.470 0.000 0.000 0.230 124 S C 1.704 176.439 174.600 0.224 0.000 1.035 124 S CA 1.666 59.990 58.200 0.205 0.000 1.014 124 S CB -0.853 62.426 63.200 0.132 0.000 0.836 124 S HN 0.471 nan 8.310 nan 0.000 0.466 125 L N 0.817 122.152 121.223 0.186 0.000 2.456 125 L HA 0.020 4.360 4.340 0.000 0.000 0.224 125 L C 2.220 179.157 176.870 0.113 0.000 1.148 125 L CA 0.969 55.900 54.840 0.152 0.000 0.825 125 L CB -0.751 41.392 42.059 0.141 0.000 0.937 125 L HN 0.505 nan 8.230 nan 0.000 0.450 126 H N -1.646 117.335 119.070 -0.149 0.000 2.547 126 H HA 0.029 4.585 4.556 0.000 0.000 0.266 126 H C 1.163 176.056 175.328 -0.725 0.000 0.988 126 H CA 0.541 56.335 56.048 -0.424 0.000 1.147 126 H CB 0.387 29.822 29.762 -0.546 0.000 1.365 126 H HN 0.370 nan 8.280 nan 0.000 0.589 127 F N -0.480 119.485 119.950 0.025 0.000 2.699 127 F HA 0.428 4.955 4.527 0.000 0.000 0.295 127 F C 0.811 176.516 175.800 -0.159 0.000 1.052 127 F CA -0.087 57.870 58.000 -0.073 0.000 1.239 127 F CB 1.063 40.004 39.000 -0.098 0.000 1.018 127 F HN -0.037 nan 8.300 nan 0.000 0.627 128 A N 0.564 123.391 122.820 0.013 0.000 2.574 128 A HA 0.650 4.970 4.320 0.000 0.000 0.297 128 A C -2.660 174.935 177.584 0.018 0.000 1.062 128 A CA -1.366 50.610 52.037 -0.100 0.000 0.686 128 A CB 0.618 19.367 19.000 -0.418 0.000 1.285 128 A HN -0.153 nan 8.150 nan 0.000 0.403 132 F N 4.699 124.667 119.950 0.030 0.000 2.484 132 F HA 0.347 4.874 4.527 0.000 0.000 0.360 132 F C -2.008 173.807 175.800 0.025 0.000 1.101 132 F CA -2.022 55.996 58.000 0.030 0.000 1.251 132 F CB 0.724 39.748 39.000 0.039 0.000 1.132 132 F HN -0.221 nan 8.300 nan 0.000 0.570 133 P HA 0.203 nan 4.420 nan 0.000 0.286 133 P C -1.433 175.890 177.300 0.038 0.000 1.269 133 P CA -0.450 62.566 63.100 -0.140 0.000 0.787 133 P CB 1.297 32.847 31.700 -0.251 0.000 0.920 134 A N 4.116 126.986 122.820 0.083 0.000 2.922 134 A HA 0.448 4.768 4.320 0.000 0.000 0.298 134 A C 0.448 178.062 177.584 0.050 0.000 1.588 134 A CA -0.381 51.718 52.037 0.104 0.000 1.288 134 A CB -0.910 18.130 19.000 0.066 0.000 1.130 134 A HN 0.446 nan 8.150 nan 0.000 0.557 135 V N 0.097 120.048 119.914 0.060 0.000 2.769 135 V HA 0.784 4.904 4.120 0.000 0.000 0.312 135 V C -2.655 173.476 176.094 0.060 0.000 1.061 135 V CA -2.489 59.834 62.300 0.039 0.000 0.931 135 V CB 1.803 33.634 31.823 0.013 0.000 1.010 135 V HN 0.531 nan 8.190 nan 0.000 0.433 136 P HA 0.244 nan 4.420 nan 0.000 0.276 136 P C -0.701 176.649 177.300 0.083 0.000 1.252 136 P CA -0.098 63.035 63.100 0.054 0.000 0.802 136 P CB 0.710 32.427 31.700 0.028 0.000 1.035 137 D N 0.047 120.495 120.400 0.081 0.000 2.493 137 D HA -0.074 4.566 4.640 0.000 0.000 0.240 137 D C 0.846 177.216 176.300 0.118 0.000 1.142 137 D CA -0.035 54.028 54.000 0.104 0.000 0.872 137 D CB -0.005 40.845 40.800 0.082 0.000 1.173 137 D HN 0.208 nan 8.370 nan 0.000 0.467 138 F N 3.176 123.133 119.950 0.012 0.000 2.134 138 F HA -0.158 4.370 4.527 0.000 0.000 0.299 138 F C 1.737 177.540 175.800 0.006 0.000 1.097 138 F CA 1.425 59.429 58.000 0.006 0.000 1.264 138 F CB 0.024 39.026 39.000 0.002 0.000 1.001 138 F HN 0.467 nan 8.300 nan 0.000 0.479 139 D N -0.067 120.394 120.400 0.101 0.000 2.123 139 D HA -0.174 4.466 4.640 0.000 0.000 0.196 139 D C 2.540 178.800 176.300 -0.066 0.000 0.992 139 D CA 1.704 55.708 54.000 0.006 0.000 0.833 139 D CB -0.667 40.165 40.800 0.053 0.000 0.954 139 D HN 0.226 nan 8.370 nan 0.000 0.455 140 V N 1.530 121.422 119.914 -0.037 0.000 2.295 140 V HA -0.234 3.886 4.120 0.000 0.000 0.246 140 V C 2.579 178.619 176.094 -0.090 0.000 1.049 140 V CA 1.793 64.067 62.300 -0.043 0.000 1.024 140 V CB -0.876 30.943 31.823 -0.006 0.000 0.648 140 V HN 0.180 nan 8.190 nan 0.000 0.447 141 A N 0.015 122.756 122.820 -0.132 0.000 1.865 141 A HA -0.265 4.055 4.320 0.000 0.000 0.217 141 A C 2.413 179.853 177.584 -0.240 0.000 1.191 141 A CA 2.748 54.679 52.037 -0.177 0.000 0.623 141 A CB -1.198 17.675 19.000 -0.211 0.000 0.826 141 A HN 0.507 nan 8.150 nan 0.000 0.444 142 T N 0.644 114.973 114.554 -0.376 0.000 2.635 142 T HA 0.070 4.420 4.350 0.000 0.000 0.267 142 T C 1.399 176.002 174.700 -0.161 0.000 1.040 142 T CA 1.114 63.024 62.100 -0.316 0.000 1.156 142 T CB -0.766 67.882 68.868 -0.368 0.000 0.863 142 T HN 0.747 nan 8.240 nan 0.000 0.430 146 A N 1.835 124.618 122.820 -0.062 0.000 1.873 146 A HA -0.079 4.242 4.320 0.000 0.000 0.218 146 A C 2.285 179.846 177.584 -0.039 0.000 1.193 146 A CA 2.603 54.612 52.037 -0.047 0.000 0.629 146 A CB -0.953 18.020 19.000 -0.044 0.000 0.826 146 A HN 0.519 nan 8.150 nan 0.000 0.447 147 A N -0.333 122.464 122.820 -0.039 0.000 1.908 147 A HA 0.094 4.414 4.320 0.000 0.000 0.218 147 A C 2.521 180.087 177.584 -0.031 0.000 1.181 147 A CA 2.414 54.432 52.037 -0.031 0.000 0.627 147 A CB -1.062 17.921 19.000 -0.030 0.000 0.818 147 A HN 1.145 nan 8.150 nan 0.000 0.445 148 A N -0.788 122.011 122.820 -0.035 0.000 1.877 148 A HA -0.210 4.110 4.320 0.000 0.000 0.216 148 A C 2.124 179.686 177.584 -0.036 0.000 1.186 148 A CA 1.668 53.685 52.037 -0.034 0.000 0.620 148 A CB -0.624 18.353 19.000 -0.037 0.000 0.822 148 A HN 0.646 nan 8.150 nan 0.000 0.443 149 Q N -0.619 119.157 119.800 -0.041 0.000 2.124 149 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 149 Q C 1.807 177.788 176.000 -0.031 0.000 0.977 149 Q CA 1.635 57.414 55.803 -0.040 0.000 0.850 149 Q CB -0.157 28.557 28.738 -0.041 0.000 0.901 149 Q HN 0.769 nan 8.270 nan 0.000 0.429 150 E N 0.084 120.267 120.200 -0.028 0.000 2.358 150 E HA -0.083 4.267 4.350 0.000 0.000 0.195 150 E C 1.763 178.351 176.600 -0.020 0.000 1.010 150 E CA 0.901 57.288 56.400 -0.022 0.000 0.856 150 E CB 0.189 29.877 29.700 -0.021 0.000 0.795 150 E HN 0.257 nan 8.360 nan 0.000 0.504 151 S N -0.991 114.696 115.700 -0.021 0.000 2.593 151 S HA 0.140 4.610 4.470 0.000 0.000 0.217 151 S C 1.632 176.221 174.600 -0.018 0.000 0.966 151 S CA 0.400 58.589 58.200 -0.018 0.000 0.914 151 S CB 0.407 63.596 63.200 -0.019 0.000 0.776 151 S HN 0.333 nan 8.310 nan 0.000 0.523 152 G N 0.650 109.438 108.800 -0.020 0.000 2.176 152 G HA2 -0.149 3.811 3.960 0.000 0.000 0.253 152 G HA3 -0.149 3.811 3.960 0.000 0.000 0.253 152 G C 0.354 175.241 174.900 -0.022 0.000 0.979 152 G CA 0.003 45.091 45.100 -0.020 0.000 0.641 152 G HN 1.298 nan 8.290 nan 0.000 0.530 153 A N 0.048 122.853 122.820 -0.025 0.000 2.406 153 A HA 0.629 4.949 4.320 0.000 0.000 0.243 153 A C 0.818 178.375 177.584 -0.044 0.000 1.082 153 A CA 1.189 53.210 52.037 -0.026 0.000 0.786 153 A CB 0.252 19.239 19.000 -0.022 0.000 1.029 153 A HN 0.775 nan 8.150 nan 0.000 0.495 154 T N 1.338 115.864 114.554 -0.047 0.000 2.814 154 T HA 0.446 4.796 4.350 0.000 0.000 0.297 154 T C -0.190 174.405 174.700 -0.175 0.000 0.956 154 T CA 0.019 62.057 62.100 -0.104 0.000 1.123 154 T CB 0.237 69.070 68.868 -0.059 0.000 0.902 154 T HN 0.430 nan 8.240 nan 0.000 0.528 155 V N 5.666 125.416 119.914 -0.273 0.000 2.495 155 V HA 0.456 4.576 4.120 0.000 0.000 0.298 155 V C -0.089 175.767 176.094 -0.396 0.000 1.031 155 V CA -0.943 61.216 62.300 -0.235 0.000 0.871 155 V CB 1.460 33.211 31.823 -0.120 0.000 0.988 155 V HN 0.865 nan 8.190 nan 0.000 0.432 159 V N 0.717 120.611 119.914 -0.034 0.000 2.583 159 V HA 0.551 4.671 4.120 0.000 0.000 0.287 159 V C 0.351 176.374 176.094 -0.119 0.000 1.051 159 V CA 0.099 62.356 62.300 -0.072 0.000 1.010 159 V CB 1.274 33.050 31.823 -0.077 0.000 0.988 159 V HN 0.742 nan 8.190 nan 0.000 0.478 160 T N 4.046 118.518 114.554 -0.138 0.000 2.829 160 T HA 0.637 4.987 4.350 0.000 0.000 0.280 160 T C -0.039 174.510 174.700 -0.252 0.000 0.999 160 T CA -0.281 61.714 62.100 -0.176 0.000 0.983 160 T CB 1.587 70.392 68.868 -0.104 0.000 0.968 160 T HN 0.894 nan 8.240 nan 0.000 0.446 161 A N 2.384 124.979 122.820 -0.375 0.000 2.276 161 A HA 0.620 4.940 4.320 0.000 0.000 0.300 161 A C 0.375 177.887 177.584 -0.120 0.000 1.235 161 A CA -0.472 51.308 52.037 -0.428 0.000 0.867 161 A CB 0.390 18.902 19.000 -0.812 0.000 1.137 161 A HN 0.640 nan 8.150 nan 0.000 0.527 162 S N 2.163 117.818 115.700 -0.074 0.000 2.498 162 S HA 0.527 4.997 4.470 0.000 0.000 0.324 162 S C -0.183 174.438 174.600 0.034 0.000 1.071 162 S CA -0.340 57.860 58.200 0.001 0.000 1.113 162 S CB 0.435 63.625 63.200 -0.016 0.000 0.976 162 S HN 0.923 nan 8.310 nan 0.000 0.462 163 S N 3.277 119.002 115.700 0.042 0.000 2.472 163 S HA 0.353 4.823 4.470 0.000 0.000 0.303 163 S C 0.409 174.996 174.600 -0.022 0.000 1.099 163 S CA -0.631 57.567 58.200 -0.004 0.000 1.077 163 S CB 1.163 64.299 63.200 -0.107 0.000 1.031 163 S HN 0.734 nan 8.310 nan 0.000 0.487 164 D N 2.107 122.500 120.400 -0.012 0.000 2.371 164 D HA 0.089 4.729 4.640 0.000 0.000 0.221 164 D C 0.784 177.072 176.300 -0.021 0.000 0.986 164 D CA 0.863 54.862 54.000 -0.002 0.000 0.899 164 D CB 0.175 40.992 40.800 0.028 0.000 0.902 164 D HN 0.714 nan 8.370 nan 0.000 0.530 165 T N -4.151 110.355 114.554 -0.080 0.000 2.906 165 T HA 0.312 4.662 4.350 0.000 0.000 0.295 165 T C 0.345 174.978 174.700 -0.112 0.000 1.075 165 T CA -0.887 61.179 62.100 -0.056 0.000 1.005 165 T CB 1.194 70.021 68.868 -0.067 0.000 1.136 165 T HN -0.118 nan 8.240 nan 0.000 0.498 166 F N -0.285 119.527 119.950 -0.230 0.000 2.530 166 F HA 0.277 4.804 4.527 0.000 0.000 0.292 166 F C 0.928 176.368 175.800 -0.600 0.000 1.109 166 F CA 0.355 58.095 58.000 -0.433 0.000 1.450 166 F CB 0.021 38.712 39.000 -0.516 0.000 1.114 166 F HN 0.672 nan 8.300 nan 0.000 0.560 167 Y N 1.021 121.284 120.300 -0.062 0.000 2.304 167 Y HA 0.152 4.702 4.550 0.000 0.000 0.265 167 Y C -0.418 175.303 175.900 -0.298 0.000 1.074 167 Y CA 0.538 58.556 58.100 -0.137 0.000 1.102 167 Y CB -1.966 36.496 38.460 0.004 0.000 1.037 167 Y HN -0.216 nan 8.280 nan 0.000 0.484 168 P HA -0.084 nan 4.420 nan 0.000 0.216 168 P C 1.500 178.520 177.300 -0.466 0.000 1.153 168 P CA 2.163 65.123 63.100 -0.234 0.000 0.844 168 P CB -0.240 31.392 31.700 -0.114 0.000 0.787 169 G N -0.081 108.317 108.800 -0.670 0.000 2.535 169 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 169 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 169 G C 1.316 175.720 174.900 -0.827 0.000 1.122 169 G CA 0.283 44.673 45.100 -1.183 0.000 0.769 169 G HN 0.387 nan 8.290 nan 0.000 0.549 170 Q N -0.632 118.668 119.800 -0.832 0.000 2.188 170 Q HA 0.212 4.552 4.340 0.000 0.000 0.212 170 Q C 0.058 175.651 176.000 -0.679 0.000 0.846 170 Q CA -0.295 54.739 55.803 -1.283 0.000 0.989 170 Q CB 0.472 28.330 28.738 -1.466 0.000 1.114 170 Q HN 0.572 nan 8.270 nan 0.000 0.488 171 E N 1.689 121.641 120.200 -0.414 0.000 2.269 171 E HA -0.240 4.110 4.350 0.000 0.000 0.223 171 E C -0.905 175.520 176.600 -0.292 0.000 1.244 171 E CA 0.132 56.361 56.400 -0.285 0.000 0.713 171 E CB -0.326 29.359 29.700 -0.025 0.000 1.178 171 E HN 0.336 nan 8.360 nan 0.000 0.370 172 R N 0.176 120.485 120.500 -0.318 0.000 2.265 172 R HA 0.161 4.501 4.340 0.000 0.000 0.314 172 R C 0.278 176.455 176.300 -0.206 0.000 1.053 172 R CA -0.099 55.913 56.100 -0.147 0.000 0.931 172 R CB 0.448 30.719 30.300 -0.049 0.000 1.024 172 R HN 0.225 nan 8.270 nan 0.000 0.457 173 Y N -0.371 119.953 120.300 0.041 0.000 2.458 173 Y HA 0.020 4.570 4.550 0.000 0.000 0.254 173 Y C 0.784 176.709 175.900 0.042 0.000 1.120 173 Y CA -0.118 58.003 58.100 0.036 0.000 1.282 173 Y CB 0.420 38.892 38.460 0.020 0.000 1.109 173 Y HN 0.512 nan 8.280 nan 0.000 0.526 174 D N 1.631 122.144 120.400 0.188 0.000 2.671 174 D HA 0.076 4.716 4.640 0.000 0.000 0.228 174 D C 0.071 176.438 176.300 0.112 0.000 1.102 174 D CA 0.213 54.296 54.000 0.139 0.000 1.044 174 D CB -0.239 40.641 40.800 0.134 0.000 1.113 174 D HN 0.256 nan 8.370 nan 0.000 0.480 175 T N -2.600 111.995 114.554 0.068 0.000 2.831 175 T HA 0.229 4.579 4.350 0.000 0.000 0.287 175 T C 1.004 175.723 174.700 0.032 0.000 1.070 175 T CA -0.932 61.170 62.100 0.003 0.000 1.010 175 T CB 0.412 69.261 68.868 -0.031 0.000 1.264 175 T HN 0.077 nan 8.240 nan 0.000 0.532 176 F N 1.439 121.326 119.950 -0.105 0.000 2.126 176 F HA -0.113 4.414 4.527 0.000 0.000 0.299 176 F C 2.410 178.191 175.800 -0.032 0.000 1.096 176 F CA 2.268 60.227 58.000 -0.069 0.000 1.255 176 F CB -0.255 38.694 39.000 -0.086 0.000 0.997 176 F HN 0.796 nan 8.300 nan 0.000 0.479 177 T N -3.306 111.098 114.554 -0.250 0.000 3.037 177 T HA 0.283 4.633 4.350 0.000 0.000 0.252 177 T C 1.684 176.304 174.700 -0.133 0.000 1.073 177 T CA 0.523 62.441 62.100 -0.303 0.000 1.091 177 T CB -0.126 68.668 68.868 -0.123 0.000 0.935 177 T HN 0.645 nan 8.240 nan 0.000 0.488 178 G N 1.519 110.295 108.800 -0.040 0.000 2.179 178 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 178 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 178 G C 0.035 175.029 174.900 0.157 0.000 1.010 178 G CA 0.406 45.548 45.100 0.069 0.000 0.736 178 G HN 0.851 nan 8.290 nan 0.000 0.513 179 R N -0.895 119.651 120.500 0.077 0.000 2.670 179 R HA 0.684 5.024 4.340 0.000 0.000 0.289 179 R C -0.777 175.534 176.300 0.018 0.000 0.965 179 R CA -0.628 55.529 56.100 0.095 0.000 0.899 179 R CB 1.996 32.324 30.300 0.047 0.000 1.173 179 R HN 0.128 nan 8.270 nan 0.000 0.456 180 V N 4.357 124.292 119.914 0.036 0.000 2.588 180 V HA 0.283 4.403 4.120 0.000 0.000 0.304 180 V C -0.117 176.023 176.094 0.076 0.000 1.042 180 V CA -0.939 61.341 62.300 -0.033 0.000 0.877 180 V CB 1.744 33.425 31.823 -0.237 0.000 0.996 180 V HN 0.632 nan 8.190 nan 0.000 0.425 181 V N 5.819 125.794 119.914 0.102 0.000 2.901 181 V HA 0.060 4.180 4.120 0.000 0.000 0.307 181 V C 1.842 177.995 176.094 0.098 0.000 1.084 181 V CA 0.698 63.063 62.300 0.108 0.000 1.184 181 V CB 0.887 32.789 31.823 0.132 0.000 0.941 181 V HN 0.969 nan 8.190 nan 0.000 0.493 182 R N 3.816 124.348 120.500 0.054 0.000 2.134 182 R HA -0.247 4.093 4.340 0.000 0.000 0.248 182 R C 2.298 178.583 176.300 -0.025 0.000 1.143 182 R CA 2.608 58.721 56.100 0.023 0.000 0.957 182 R CB -0.385 29.919 30.300 0.006 0.000 0.867 182 R HN 0.855 nan 8.270 nan 0.000 0.441 183 R N -0.663 119.785 120.500 -0.088 0.000 2.133 183 R HA -0.191 4.149 4.340 0.000 0.000 0.247 183 R C 1.337 177.391 176.300 -0.411 0.000 1.151 183 R CA 2.196 58.124 56.100 -0.288 0.000 0.971 183 R CB -0.260 29.778 30.300 -0.436 0.000 0.866 183 R HN 0.339 nan 8.270 nan 0.000 0.447 184 F N 0.265 120.231 119.950 0.027 0.000 2.695 184 F HA 0.229 4.756 4.527 0.000 0.000 0.303 184 F C 0.373 176.173 175.800 0.002 0.000 1.091 184 F CA -0.513 57.501 58.000 0.023 0.000 1.300 184 F CB 0.435 39.450 39.000 0.025 0.000 1.071 184 F HN -0.067 nan 8.300 nan 0.000 0.578 185 Q N 0.606 120.488 119.800 0.136 0.000 2.255 185 Q HA 0.290 4.630 4.340 0.000 0.000 0.280 185 Q C 1.238 177.281 176.000 0.071 0.000 1.068 185 Q CA 0.882 56.768 55.803 0.139 0.000 0.911 185 Q CB 0.556 29.363 28.738 0.116 0.000 1.157 185 Q HN 0.523 nan 8.270 nan 0.000 0.380 186 G N 1.881 110.736 108.800 0.091 0.000 2.179 186 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 186 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 186 G C 0.359 175.207 174.900 -0.086 0.000 0.977 186 G CA 0.317 45.422 45.100 0.008 0.000 0.641 186 G HN 0.735 nan 8.290 nan 0.000 0.533 190 E N 0.348 120.403 120.200 -0.242 0.000 2.077 190 E HA -0.163 4.187 4.350 0.000 0.000 0.193 190 E C 1.318 177.800 176.600 -0.196 0.000 0.989 190 E CA 2.039 58.237 56.400 -0.336 0.000 0.800 190 E CB -0.084 29.233 29.700 -0.637 0.000 0.746 190 E HN 0.427 nan 8.360 nan 0.000 0.452 191 W N 1.246 122.554 121.300 0.013 0.000 2.409 191 W HA -0.105 4.555 4.660 0.000 0.000 0.299 191 W C 2.492 178.976 176.519 -0.059 0.000 1.203 191 W CA -0.018 57.298 57.345 -0.047 0.000 1.298 191 W CB -0.155 29.223 29.460 -0.138 0.000 1.127 191 W HN 0.048 nan 8.180 nan 0.000 0.528 192 Q N 0.487 120.378 119.800 0.152 0.000 2.096 192 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 192 Q C 0.603 176.645 176.000 0.069 0.000 0.982 192 Q CA 1.056 56.908 55.803 0.081 0.000 0.850 192 Q CB -0.333 28.438 28.738 0.055 0.000 0.901 192 Q HN 0.148 nan 8.270 nan 0.000 0.422 196 V N 2.226 122.152 119.914 0.021 0.000 2.673 196 V HA 0.129 4.249 4.120 0.000 0.000 0.303 196 V C 1.769 177.805 176.094 -0.096 0.000 1.046 196 V CA 0.386 62.647 62.300 -0.066 0.000 1.126 196 V CB 1.360 33.108 31.823 -0.126 0.000 0.934 196 V HN 0.261 nan 8.190 nan 0.000 0.487 197 L N 3.510 124.656 121.223 -0.128 0.000 2.202 197 L HA 0.181 4.521 4.340 0.000 0.000 0.205 197 L C 0.811 177.568 176.870 -0.187 0.000 1.083 197 L CA 0.943 55.696 54.840 -0.145 0.000 0.790 197 L CB -0.134 41.854 42.059 -0.119 0.000 0.942 197 L HN 1.017 nan 8.230 nan 0.000 0.452 198 N N -2.773 115.789 118.700 -0.231 0.000 3.127 198 N HA 0.312 5.052 4.740 0.000 0.000 0.239 198 N C -1.430 173.911 175.510 -0.283 0.000 1.407 198 N CA -0.762 52.168 53.050 -0.200 0.000 0.891 198 N CB 0.946 39.369 38.487 -0.107 0.000 1.447 198 N HN -0.284 nan 8.380 nan 0.000 0.507 199 F N 0.294 120.189 119.950 -0.092 0.000 2.443 199 F HA 0.550 5.078 4.527 0.000 0.000 0.335 199 F C 0.087 175.827 175.800 -0.100 0.000 1.104 199 F CA 0.001 57.931 58.000 -0.115 0.000 1.013 199 F CB 1.682 40.593 39.000 -0.148 0.000 1.136 199 F HN 0.789 nan 8.300 nan 0.000 0.470 203 S N 0.951 116.648 115.700 -0.005 0.000 2.370 203 S HA -0.135 4.335 4.470 0.000 0.000 0.226 203 S C 2.173 176.766 174.600 -0.011 0.000 1.033 203 S CA 1.231 59.424 58.200 -0.011 0.000 1.011 203 S CB -0.293 62.899 63.200 -0.014 0.000 0.852 203 S HN 0.298 nan 8.310 nan 0.000 0.457 204 A N 1.712 124.529 122.820 -0.005 0.000 1.902 204 A HA -0.010 4.310 4.320 0.000 0.000 0.217 204 A C 2.461 180.053 177.584 0.014 0.000 1.181 204 A CA 2.067 54.110 52.037 0.010 0.000 0.623 204 A CB -1.665 17.346 19.000 0.018 0.000 0.818 204 A HN 0.582 nan 8.150 nan 0.000 0.443 205 T N 0.159 114.716 114.554 0.005 0.000 2.674 205 T HA -0.141 4.209 4.350 0.000 0.000 0.265 205 T C 1.875 176.518 174.700 -0.096 0.000 1.039 205 T CA 1.549 63.646 62.100 -0.006 0.000 1.150 205 T CB -0.463 68.405 68.868 0.001 0.000 0.864 205 T HN 0.321 nan 8.240 nan 0.000 0.427 206 L N 1.152 122.316 121.223 -0.098 0.000 1.970 206 L HA -0.042 4.298 4.340 0.000 0.000 0.212 206 L C 2.229 179.018 176.870 -0.134 0.000 1.071 206 L CA 1.736 56.486 54.840 -0.149 0.000 0.751 206 L CB -0.761 41.243 42.059 -0.092 0.000 0.889 206 L HN 0.258 nan 8.230 nan 0.000 0.432 207 L N -1.109 120.080 121.223 -0.057 0.000 2.083 207 L HA -0.108 4.232 4.340 0.000 0.000 0.209 207 L C 1.294 178.169 176.870 0.008 0.000 1.083 207 L CA 0.763 55.595 54.840 -0.012 0.000 0.752 207 L CB -1.278 40.793 42.059 0.020 0.000 0.899 207 L HN 0.279 nan 8.230 nan 0.000 0.433 211 A N 1.270 124.102 122.820 0.020 0.000 2.070 211 A HA -0.063 4.257 4.320 0.000 0.000 0.220 211 A C 1.877 179.540 177.584 0.133 0.000 1.159 211 A CA 2.421 54.544 52.037 0.144 0.000 0.656 211 A CB -0.474 18.705 19.000 0.299 0.000 0.800 211 A HN 1.101 nan 8.150 nan 0.000 0.453 212 S N -2.402 113.261 115.700 -0.062 0.000 2.540 212 S HA 0.254 4.724 4.470 0.000 0.000 0.218 212 S C 0.781 175.332 174.600 -0.082 0.000 0.977 212 S CA 0.544 58.635 58.200 -0.182 0.000 0.918 212 S CB 0.209 63.124 63.200 -0.476 0.000 0.806 212 S HN 0.235 nan 8.310 nan 0.000 0.496 213 S N 0.470 116.138 115.700 -0.053 0.000 2.780 213 S HA 0.529 4.999 4.470 0.000 0.000 0.248 213 S C 0.980 175.583 174.600 0.006 0.000 1.036 213 S CA -0.086 58.098 58.200 -0.027 0.000 1.061 213 S CB 0.716 63.876 63.200 -0.067 0.000 1.037 213 S HN 1.038 nan 8.310 nan 0.000 0.584 214 G N 2.084 110.899 108.800 0.025 0.000 2.221 214 G HA2 -0.235 3.725 3.960 0.000 0.000 0.265 214 G HA3 -0.235 3.725 3.960 0.000 0.000 0.265 214 G C -0.227 174.708 174.900 0.058 0.000 1.041 214 G CA 0.175 45.302 45.100 0.044 0.000 0.807 214 G HN 0.464 nan 8.290 nan 0.000 0.502 215 L N -1.050 120.211 121.223 0.064 0.000 2.330 215 L HA 0.626 4.967 4.340 0.000 0.000 0.271 215 L C 0.502 177.446 176.870 0.123 0.000 1.013 215 L CA -1.108 53.806 54.840 0.124 0.000 0.816 215 L CB 1.753 43.907 42.059 0.157 0.000 1.287 215 L HN -0.019 nan 8.230 nan 0.000 0.435 216 K N 1.635 122.125 120.400 0.149 0.000 2.185 216 K HA 0.801 5.121 4.320 0.000 0.000 0.269 216 K C -0.841 175.852 176.600 0.155 0.000 0.987 216 K CA -0.407 55.949 56.287 0.115 0.000 0.865 216 K CB 1.972 34.515 32.500 0.072 0.000 1.090 216 K HN 0.684 nan 8.250 nan 0.000 0.450 217 A N 1.613 124.500 122.820 0.113 0.000 2.572 217 A HA 0.861 5.181 4.320 0.000 0.000 0.295 217 A C -0.905 176.716 177.584 0.063 0.000 1.072 217 A CA -0.597 51.508 52.037 0.113 0.000 0.691 217 A CB 2.095 21.148 19.000 0.088 0.000 1.291 217 A HN 0.752 nan 8.150 nan 0.000 0.404 218 G N -1.350 107.482 108.800 0.053 0.000 2.660 218 G HA2 0.602 4.562 3.960 0.000 0.000 0.290 218 G HA3 0.602 4.562 3.960 0.000 0.000 0.290 218 G C -1.538 173.374 174.900 0.020 0.000 1.432 218 G CA 0.092 45.205 45.100 0.023 0.000 0.807 218 G HN 1.849 nan 8.290 nan 0.000 0.485 219 C N 0.418 119.721 119.300 0.005 0.000 2.551 219 C HA 0.804 5.264 4.460 0.000 0.000 0.332 219 C C -0.805 174.183 174.990 -0.004 0.000 1.139 219 C CA -0.412 58.608 59.018 0.004 0.000 1.328 219 C CB 0.442 28.182 27.740 0.001 0.000 1.903 219 C HN 0.934 nan 8.230 nan 0.000 0.459 220 V N 5.705 125.618 119.914 -0.002 0.000 2.735 220 V HA 0.976 5.096 4.120 0.000 0.000 0.310 220 V C -0.174 175.920 176.094 0.000 0.000 1.061 220 V CA 0.390 62.687 62.300 -0.004 0.000 0.913 220 V CB 1.913 33.730 31.823 -0.009 0.000 1.005 220 V HN 1.480 nan 8.190 nan 0.000 0.428 221 A N 3.885 126.706 122.820 0.002 0.000 2.486 221 A HA 0.884 5.204 4.320 0.000 0.000 0.300 221 A C -0.221 177.367 177.584 0.007 0.000 1.048 221 A CA -0.131 51.909 52.037 0.004 0.000 0.696 221 A CB 1.811 20.814 19.000 0.005 0.000 1.278 221 A HN 1.513 nan 8.150 nan 0.000 0.405 222 G N 0.216 109.019 108.800 0.005 0.000 2.356 222 G HA2 0.519 4.479 3.960 0.000 0.000 0.298 222 G HA3 0.519 4.479 3.960 0.000 0.000 0.298 222 G C -0.425 174.479 174.900 0.006 0.000 1.145 222 G CA -0.345 44.758 45.100 0.005 0.000 0.850 222 G HN 0.917 nan 8.290 nan 0.000 0.487 223 V N 3.719 123.638 119.914 0.007 0.000 2.439 223 V HA 0.096 4.216 4.120 0.000 0.000 0.271 223 V C 1.341 177.436 176.094 0.002 0.000 1.040 223 V CA 0.083 62.383 62.300 0.000 0.000 1.002 223 V CB 0.626 32.443 31.823 -0.011 0.000 1.000 223 V HN 0.769 nan 8.190 nan 0.000 0.477 224 I N 3.059 123.634 120.570 0.009 0.000 4.070 224 I HA 0.493 4.663 4.170 0.000 0.000 0.328 224 I C 0.421 176.549 176.117 0.018 0.000 1.298 224 I CA 0.565 61.872 61.300 0.011 0.000 1.173 224 I CB 0.789 38.800 38.000 0.017 0.000 1.051 224 I HN 0.467 nan 8.210 nan 0.000 0.409 225 I N 1.687 122.267 120.570 0.017 0.000 2.787 225 I HA 0.414 4.584 4.170 0.000 0.000 0.294 225 I C -2.196 173.925 176.117 0.006 0.000 1.365 225 I CA -0.382 60.930 61.300 0.019 0.000 1.029 225 I CB 2.405 40.426 38.000 0.035 0.000 1.313 225 I HN 0.056 nan 8.210 nan 0.000 0.431 226 N N 6.594 125.296 118.700 0.003 0.000 2.417 226 N HA 0.357 5.098 4.740 0.000 0.000 0.274 226 N C 0.411 175.927 175.510 0.010 0.000 0.987 226 N CA -0.415 52.630 53.050 -0.008 0.000 0.912 226 N CB 1.831 40.304 38.487 -0.023 0.000 1.177 226 N HN 0.574 nan 8.380 nan 0.000 0.490 227 R N 1.029 121.541 120.500 0.021 0.000 2.280 227 R HA -0.018 4.322 4.340 0.000 0.000 0.207 227 R C 1.224 177.547 176.300 0.038 0.000 1.043 227 R CA 0.891 57.015 56.100 0.039 0.000 1.006 227 R CB -0.382 29.963 30.300 0.076 0.000 0.885 227 R HN 0.694 nan 8.270 nan 0.000 0.467 228 T N -3.316 111.253 114.554 0.025 0.000 3.069 228 T HA 0.155 4.505 4.350 0.000 0.000 0.252 228 T C 0.612 175.324 174.700 0.020 0.000 1.053 228 T CA -0.156 61.958 62.100 0.024 0.000 0.964 228 T CB 0.441 69.319 68.868 0.018 0.000 1.005 228 T HN 0.039 nan 8.240 nan 0.000 0.532 229 Q N 1.413 121.223 119.800 0.017 0.000 2.307 229 Q HA 0.375 4.715 4.340 0.000 0.000 0.262 229 Q C 0.742 176.754 176.000 0.020 0.000 0.961 229 Q CA -0.713 55.100 55.803 0.016 0.000 0.882 229 Q CB 2.074 30.819 28.738 0.011 0.000 1.264 229 Q HN 0.468 nan 8.270 nan 0.000 0.446 230 K N 1.380 121.792 120.400 0.020 0.000 2.148 230 K HA -0.068 4.252 4.320 0.000 0.000 0.204 230 K C 0.629 177.243 176.600 0.023 0.000 1.050 230 K CA 0.668 56.968 56.287 0.022 0.000 0.942 230 K CB 0.218 32.730 32.500 0.020 0.000 0.724 230 K HN 0.539 nan 8.250 nan 0.000 0.446 231 E N 1.509 121.721 120.200 0.020 0.000 2.436 231 E HA 0.000 4.350 4.350 0.000 0.000 0.262 231 E C -0.880 175.734 176.600 0.023 0.000 1.063 231 E CA -0.172 56.240 56.400 0.020 0.000 0.944 231 E CB 0.495 30.206 29.700 0.018 0.000 0.950 231 E HN 0.330 nan 8.360 nan 0.000 0.444 232 I N 4.513 125.098 120.570 0.024 0.000 2.441 232 I HA 0.386 4.556 4.170 0.000 0.000 0.295 232 I C -2.305 173.828 176.117 0.027 0.000 0.994 232 I CA -2.581 58.736 61.300 0.028 0.000 1.144 232 I CB 1.652 39.670 38.000 0.032 0.000 1.314 232 I HN 0.445 nan 8.210 nan 0.000 0.445 233 P HA 0.267 nan 4.420 nan 0.000 0.286 233 P C -1.328 175.991 177.300 0.033 0.000 1.269 233 P CA -0.278 62.836 63.100 0.024 0.000 0.787 233 P CB 0.605 32.314 31.700 0.016 0.000 0.920 234 D N 0.982 121.403 120.400 0.034 0.000 2.364 234 D HA -0.111 4.529 4.640 0.000 0.000 0.236 234 D C 1.238 177.579 176.300 0.068 0.000 1.221 234 D CA 0.010 54.044 54.000 0.056 0.000 0.891 234 D CB 0.771 41.601 40.800 0.050 0.000 1.190 234 D HN 0.568 nan 8.370 nan 0.000 0.449 235 H N 0.757 119.832 119.070 0.008 0.000 2.389 235 H HA -0.090 4.466 4.556 0.000 0.000 0.299 235 H C 1.728 177.059 175.328 0.006 0.000 1.081 235 H CA 1.606 57.658 56.048 0.007 0.000 1.345 235 H CB 0.144 29.909 29.762 0.005 0.000 1.393 235 H HN 0.491 nan 8.280 nan 0.000 0.520 236 A N 0.307 123.147 122.820 0.034 0.000 1.902 236 A HA -0.152 4.168 4.320 0.000 0.000 0.217 236 A C 2.613 180.153 177.584 -0.074 0.000 1.181 236 A CA 2.101 54.128 52.037 -0.017 0.000 0.623 236 A CB -0.963 18.063 19.000 0.043 0.000 0.818 236 A HN 0.545 nan 8.150 nan 0.000 0.443 237 T N 0.470 114.995 114.554 -0.048 0.000 2.777 237 T HA -0.039 4.311 4.350 0.000 0.000 0.266 237 T C 1.800 176.460 174.700 -0.066 0.000 1.040 237 T CA 1.381 63.456 62.100 -0.041 0.000 1.141 237 T CB -0.377 68.482 68.868 -0.015 0.000 0.868 237 T HN 0.363 nan 8.240 nan 0.000 0.444 238 L N 0.279 121.445 121.223 -0.095 0.000 2.131 238 L HA -0.065 4.275 4.340 0.000 0.000 0.210 238 L C 2.747 179.530 176.870 -0.146 0.000 1.092 238 L CA 0.893 55.670 54.840 -0.105 0.000 0.759 238 L CB -0.420 41.578 42.059 -0.101 0.000 0.903 238 L HN 0.046 nan 8.230 nan 0.000 0.435 239 K N 0.557 120.818 120.400 -0.233 0.000 2.031 239 K HA -0.122 4.198 4.320 0.000 0.000 0.205 239 K C 1.959 178.497 176.600 -0.102 0.000 1.049 239 K CA 1.282 57.447 56.287 -0.204 0.000 0.939 239 K CB -0.217 32.115 32.500 -0.279 0.000 0.717 239 K HN 0.400 nan 8.250 nan 0.000 0.438 240 E N -0.256 119.897 120.200 -0.080 0.000 2.110 240 E HA -0.123 4.227 4.350 0.000 0.000 0.193 240 E C 1.834 178.411 176.600 -0.038 0.000 0.988 240 E CA 1.414 57.787 56.400 -0.045 0.000 0.804 240 E CB -0.120 29.561 29.700 -0.032 0.000 0.745 240 E HN 0.228 nan 8.360 nan 0.000 0.458 241 T N 0.942 115.470 114.554 -0.042 0.000 2.777 241 T HA -0.131 4.219 4.350 0.000 0.000 0.266 241 T C 1.642 176.325 174.700 -0.028 0.000 1.040 241 T CA 1.296 63.378 62.100 -0.029 0.000 1.141 241 T CB -0.137 68.716 68.868 -0.026 0.000 0.868 241 T HN 0.063 nan 8.240 nan 0.000 0.444 242 E N 1.210 121.387 120.200 -0.038 0.000 2.077 242 E HA -0.002 4.348 4.350 0.000 0.000 0.193 242 E C 2.339 178.921 176.600 -0.029 0.000 0.989 242 E CA 1.165 57.546 56.400 -0.033 0.000 0.800 242 E CB -0.538 29.138 29.700 -0.040 0.000 0.746 242 E HN 0.465 nan 8.360 nan 0.000 0.452 243 A N 0.703 123.504 122.820 -0.032 0.000 1.883 243 A HA -0.243 4.077 4.320 0.000 0.000 0.217 243 A C 2.183 179.754 177.584 -0.022 0.000 1.186 243 A CA 1.908 53.930 52.037 -0.026 0.000 0.624 243 A CB -0.538 18.447 19.000 -0.025 0.000 0.822 243 A HN 0.155 nan 8.150 nan 0.000 0.444 244 R N -0.339 120.148 120.500 -0.021 0.000 2.096 244 R HA -0.104 4.236 4.340 0.000 0.000 0.235 244 R C 2.345 178.636 176.300 -0.016 0.000 1.127 244 R CA 1.683 57.773 56.100 -0.017 0.000 0.968 244 R CB -0.285 30.006 30.300 -0.015 0.000 0.861 244 R HN 0.510 nan 8.270 nan 0.000 0.440 245 S N 1.140 116.831 115.700 -0.016 0.000 2.356 245 S HA -0.159 4.311 4.470 0.000 0.000 0.223 245 S C 1.912 176.503 174.600 -0.014 0.000 1.032 245 S CA 1.612 59.805 58.200 -0.013 0.000 1.005 245 S CB -0.306 62.888 63.200 -0.011 0.000 0.867 245 S HN 0.566 nan 8.310 nan 0.000 0.449 246 I N -0.662 119.897 120.570 -0.017 0.000 2.439 246 I HA 0.001 4.171 4.170 0.000 0.000 0.251 246 I C 2.246 178.351 176.117 -0.019 0.000 1.139 246 I CA 1.281 62.569 61.300 -0.019 0.000 1.438 246 I CB -0.295 37.690 38.000 -0.025 0.000 1.085 246 I HN 0.043 nan 8.210 nan 0.000 0.427 247 K N 1.677 122.066 120.400 -0.019 0.000 2.032 247 K HA -0.116 4.204 4.320 0.000 0.000 0.209 247 K C 2.163 178.753 176.600 -0.017 0.000 1.048 247 K CA 1.807 58.083 56.287 -0.017 0.000 0.927 247 K CB -0.258 32.232 32.500 -0.016 0.000 0.712 247 K HN 0.352 nan 8.250 nan 0.000 0.441 248 V N 0.832 120.736 119.914 -0.017 0.000 2.287 248 V HA -0.225 3.895 4.120 0.000 0.000 0.248 248 V C 2.387 178.470 176.094 -0.019 0.000 1.053 248 V CA 1.752 64.041 62.300 -0.018 0.000 1.027 248 V CB -0.378 31.434 31.823 -0.018 0.000 0.646 248 V HN 0.179 nan 8.190 nan 0.000 0.447 249 V N -0.669 119.236 119.914 -0.016 0.000 2.427 249 V HA -0.158 3.962 4.120 0.000 0.000 0.248 249 V C 2.321 178.405 176.094 -0.017 0.000 1.051 249 V CA 1.932 64.223 62.300 -0.015 0.000 1.048 249 V CB 0.340 32.157 31.823 -0.009 0.000 0.666 249 V HN 0.382 nan 8.190 nan 0.000 0.456 250 V N -0.014 119.889 119.914 -0.017 0.000 2.358 250 V HA -0.155 3.965 4.120 0.000 0.000 0.246 250 V C 2.655 178.738 176.094 -0.018 0.000 1.047 250 V CA 2.064 64.354 62.300 -0.018 0.000 1.035 250 V CB -0.644 31.168 31.823 -0.018 0.000 0.658 250 V HN 0.550 nan 8.190 nan 0.000 0.452 251 E N 0.304 120.493 120.200 -0.018 0.000 2.110 251 E HA -0.159 4.191 4.350 0.000 0.000 0.193 251 E C 2.337 178.924 176.600 -0.022 0.000 0.988 251 E CA 1.459 57.848 56.400 -0.019 0.000 0.804 251 E CB -0.435 29.254 29.700 -0.019 0.000 0.745 251 E HN 0.574 nan 8.360 nan 0.000 0.458 252 A N 1.288 124.094 122.820 -0.024 0.000 1.930 252 A HA -0.029 4.291 4.320 0.000 0.000 0.217 252 A C 2.398 179.966 177.584 -0.026 0.000 1.175 252 A CA 1.753 53.773 52.037 -0.027 0.000 0.627 252 A CB -0.436 18.547 19.000 -0.029 0.000 0.815 252 A HN 0.254 nan 8.150 nan 0.000 0.443 253 A N 0.108 122.914 122.820 -0.025 0.000 1.933 253 A HA -0.164 4.156 4.320 0.000 0.000 0.218 253 A C 2.207 179.776 177.584 -0.026 0.000 1.175 253 A CA 1.452 53.472 52.037 -0.028 0.000 0.628 253 A CB -0.470 18.513 19.000 -0.028 0.000 0.814 253 A HN 0.565 nan 8.150 nan 0.000 0.444 254 R N 0.306 120.793 120.500 -0.022 0.000 2.091 254 R HA -0.090 4.250 4.340 0.000 0.000 0.238 254 R C 0.678 176.967 176.300 -0.019 0.000 1.136 254 R CA 1.221 57.310 56.100 -0.019 0.000 0.959 254 R CB -0.374 29.916 30.300 -0.016 0.000 0.856 254 R HN 0.492 nan 8.270 nan 0.000 0.437 257 L N 0.000 121.210 121.223 -0.022 0.000 2.949 257 L HA 0.000 4.340 4.340 0.000 0.000 0.249 257 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 257 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502