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 2zjp_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQINVIGQNG GRTIELPLPE VNSGVLHEVV TWQLASRRRG TASTRTRAQV DATA SEQUENCE SKTGRKMYGQ KGTGNARHGD RSVPTFVGGG VAFGPKPRSY DYTLPRQVRQ DATA SEQUENCE LGLAMAIASR QEGGKLVAVD GFDIADAKTK NFISWAKQNG LDGTEKVLLV DATA SEQUENCE TDDENTRRAA RNVSWVSVLP VAGVNVYDIL RHDRLVIDAA ALEIVEE 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 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 Q N 1.583 121.390 119.800 0.013 0.000 2.314 3 Q HA 0.615 4.955 4.340 -0.000 0.000 0.259 3 Q C 0.192 176.201 176.000 0.016 0.000 0.951 3 Q CA -0.663 55.148 55.803 0.013 0.000 0.909 3 Q CB 0.526 29.273 28.738 0.015 0.000 1.236 3 Q HN 0.982 nan 8.270 nan 0.000 0.444 4 I N 0.805 121.383 120.570 0.014 0.000 2.932 4 I HA 0.052 4.222 4.170 -0.000 0.000 0.295 4 I C -0.144 175.987 176.117 0.024 0.000 1.227 4 I CA 0.043 61.352 61.300 0.016 0.000 1.429 4 I CB 0.331 38.338 38.000 0.012 0.000 1.339 4 I HN 0.573 nan 8.210 nan 0.000 0.589 5 N N 3.218 121.935 118.700 0.029 0.000 2.327 5 N HA 0.274 5.014 4.740 -0.000 0.000 0.257 5 N C 0.532 176.071 175.510 0.047 0.000 1.281 5 N CA -0.863 52.212 53.050 0.042 0.000 0.942 5 N CB 1.566 40.080 38.487 0.044 0.000 1.199 5 N HN 0.517 nan 8.380 nan 0.000 0.532 6 V N -0.068 119.888 119.914 0.071 0.000 2.911 6 V HA 0.189 4.309 4.120 -0.000 0.000 0.237 6 V C 0.282 176.439 176.094 0.105 0.000 1.156 6 V CA 0.655 63.002 62.300 0.078 0.000 1.180 6 V CB 0.285 32.164 31.823 0.094 0.000 0.932 6 V HN 0.505 nan 8.190 nan 0.000 0.483 7 I N 0.458 121.109 120.570 0.136 0.000 2.648 7 I HA 0.540 4.710 4.170 -0.000 0.000 0.304 7 I C 1.419 177.593 176.117 0.094 0.000 1.009 7 I CA 0.236 61.621 61.300 0.143 0.000 1.114 7 I CB 0.426 38.544 38.000 0.196 0.000 1.293 7 I HN 0.418 nan 8.210 nan 0.000 0.449 8 G N 4.121 112.971 108.800 0.084 0.000 2.337 8 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.290 8 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.290 8 G C 0.177 175.102 174.900 0.042 0.000 1.003 8 G CA 1.482 46.615 45.100 0.055 0.000 0.825 8 G HN 1.013 nan 8.290 nan 0.000 0.509 9 Q N -4.317 115.509 119.800 0.043 0.000 2.758 9 Q HA 0.247 4.587 4.340 -0.000 0.000 0.321 9 Q C -0.389 175.631 176.000 0.033 0.000 0.709 9 Q CA -0.184 55.639 55.803 0.033 0.000 1.059 9 Q CB -0.203 28.552 28.738 0.028 0.000 1.233 9 Q HN 0.468 nan 8.270 nan 0.000 0.477 10 N N -1.246 117.470 118.700 0.028 0.000 3.409 10 N HA 0.053 4.793 4.740 -0.000 0.000 0.152 10 N C 0.187 175.708 175.510 0.020 0.000 1.074 10 N CA 0.839 53.904 53.050 0.025 0.000 2.735 10 N CB 0.445 38.945 38.487 0.021 0.000 1.246 10 N HN 0.707 nan 8.380 nan 0.000 0.773 11 G N 0.459 109.271 108.800 0.020 0.000 2.798 11 G HA2 0.315 4.275 3.960 -0.000 0.000 0.202 11 G HA3 0.315 4.275 3.960 -0.000 0.000 0.202 11 G C 1.043 175.952 174.900 0.016 0.000 1.432 11 G CA 1.886 46.996 45.100 0.016 0.000 0.861 11 G HN 0.824 nan 8.290 nan 0.000 0.598 12 G N -0.723 108.087 108.800 0.017 0.000 4.045 12 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.261 12 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.261 12 G C 1.238 176.146 174.900 0.014 0.000 1.772 12 G CA 1.068 46.178 45.100 0.016 0.000 1.264 12 G HN 0.721 nan 8.290 nan 0.000 0.609 13 R N 1.067 121.574 120.500 0.011 0.000 2.586 13 R HA -0.220 4.120 4.340 -0.000 0.000 0.190 13 R C 1.832 178.137 176.300 0.010 0.000 0.775 13 R CA 2.498 58.604 56.100 0.010 0.000 0.624 13 R CB -2.311 27.994 30.300 0.008 0.000 0.780 13 R HN 1.050 nan 8.270 nan 0.000 0.363 14 T N 0.561 115.121 114.554 0.011 0.000 2.779 14 T HA 0.205 4.555 4.350 -0.000 0.000 0.348 14 T C 0.747 175.454 174.700 0.011 0.000 1.090 14 T CA 0.968 63.074 62.100 0.011 0.000 1.111 14 T CB 0.090 68.965 68.868 0.011 0.000 1.026 14 T HN 0.401 nan 8.240 nan 0.000 0.547 15 I N -0.255 120.322 120.570 0.011 0.000 7.371 15 I HA -0.142 4.028 4.170 -0.000 0.000 0.126 15 I C 0.248 176.371 176.117 0.010 0.000 1.839 15 I CA -0.139 61.168 61.300 0.011 0.000 2.037 15 I CB -0.421 37.587 38.000 0.014 0.000 3.641 15 I HN 0.728 nan 8.210 nan 0.000 0.169 16 E N 5.483 125.688 120.200 0.009 0.000 2.366 16 E HA 0.521 4.871 4.350 -0.000 0.000 0.266 16 E C -0.773 175.833 176.600 0.010 0.000 1.051 16 E CA -0.753 55.652 56.400 0.009 0.000 0.884 16 E CB 1.332 31.036 29.700 0.007 0.000 1.006 16 E HN 0.191 nan 8.360 nan 0.000 0.417 17 L N 3.893 125.122 121.223 0.010 0.000 2.341 17 L HA 0.343 4.683 4.340 -0.000 0.000 0.278 17 L C -2.249 174.627 176.870 0.011 0.000 1.005 17 L CA -2.099 52.748 54.840 0.011 0.000 0.818 17 L CB 0.995 43.061 42.059 0.012 0.000 1.259 17 L HN 0.357 nan 8.230 nan 0.000 0.418 18 P HA 0.047 nan 4.420 nan 0.000 0.261 18 P C -0.809 176.498 177.300 0.011 0.000 1.165 18 P CA 0.394 63.501 63.100 0.012 0.000 0.759 18 P CB 0.275 31.985 31.700 0.015 0.000 0.772 19 L N 5.681 126.910 121.223 0.010 0.000 2.344 19 L HA 0.357 4.697 4.340 -0.000 0.000 0.272 19 L C -0.381 176.495 176.870 0.010 0.000 1.035 19 L CA -1.492 53.353 54.840 0.009 0.000 0.807 19 L CB 1.155 43.219 42.059 0.007 0.000 1.237 19 L HN 0.442 nan 8.230 nan 0.000 0.442 20 P HA -0.032 nan 4.420 nan 0.000 0.212 20 P C -0.334 176.972 177.300 0.010 0.000 1.179 20 P CA 1.015 64.120 63.100 0.009 0.000 0.898 20 P CB 0.465 32.170 31.700 0.009 0.000 0.775 21 E N -0.146 120.061 120.200 0.011 0.000 3.191 21 E HA 0.402 4.752 4.350 -0.000 0.000 0.303 21 E C -1.354 175.255 176.600 0.014 0.000 1.197 21 E CA -0.494 55.913 56.400 0.012 0.000 0.901 21 E CB 1.387 31.093 29.700 0.009 0.000 1.446 21 E HN -0.144 nan 8.360 nan 0.000 0.385 22 V N 1.492 121.417 119.914 0.018 0.000 3.627 22 V HA -0.246 3.874 4.120 -0.000 0.000 0.518 22 V C -0.291 175.817 176.094 0.025 0.000 0.682 22 V CA 0.595 62.909 62.300 0.023 0.000 2.073 22 V CB -0.170 31.666 31.823 0.022 0.000 2.489 22 V HN 0.885 nan 8.190 nan 0.000 0.513 23 N N 2.032 120.751 118.700 0.032 0.000 2.617 23 N HA 0.328 5.068 4.740 -0.000 0.000 0.263 23 N C 0.994 176.534 175.510 0.050 0.000 1.074 23 N CA 0.149 53.221 53.050 0.036 0.000 0.841 23 N CB 2.019 40.527 38.487 0.035 0.000 1.221 23 N HN 0.986 nan 8.380 nan 0.000 0.529 24 S N 2.193 117.921 115.700 0.045 0.000 2.368 24 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 24 S C 2.035 176.692 174.600 0.095 0.000 1.044 24 S CA 1.697 59.928 58.200 0.052 0.000 1.062 24 S CB -1.072 62.142 63.200 0.022 0.000 0.931 24 S HN 0.559 nan 8.310 nan 0.000 0.440 25 G N 1.682 110.541 108.800 0.098 0.000 2.574 25 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 25 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 25 G C 1.484 176.473 174.900 0.149 0.000 1.173 25 G CA 1.627 46.813 45.100 0.144 0.000 0.772 25 G HN 0.593 nan 8.290 nan 0.000 0.585 26 V N 0.500 120.473 119.914 0.099 0.000 2.427 26 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 26 V C 2.849 179.011 176.094 0.113 0.000 1.051 26 V CA 1.297 63.648 62.300 0.084 0.000 1.048 26 V CB -0.444 31.411 31.823 0.055 0.000 0.666 26 V HN 0.224 nan 8.190 nan 0.000 0.456 27 L N -0.466 120.832 121.223 0.125 0.000 2.046 27 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 27 L C 2.339 179.335 176.870 0.211 0.000 1.077 27 L CA 2.025 56.949 54.840 0.141 0.000 0.747 27 L CB -1.214 40.913 42.059 0.113 0.000 0.896 27 L HN 0.440 nan 8.230 nan 0.000 0.432 28 H N -0.312 118.810 119.070 0.088 0.000 2.253 28 H HA -0.259 4.297 4.556 -0.000 0.000 0.296 28 H C 2.259 177.660 175.328 0.121 0.000 1.067 28 H CA 1.650 57.757 56.048 0.098 0.000 1.245 28 H CB 0.203 30.011 29.762 0.077 0.000 1.364 28 H HN 0.373 nan 8.280 nan 0.000 0.494 29 E N -0.063 120.213 120.200 0.126 0.000 2.236 29 E HA -0.219 4.131 4.350 -0.000 0.000 0.205 29 E C 1.989 178.692 176.600 0.172 0.000 1.028 29 E CA 1.640 58.077 56.400 0.062 0.000 0.827 29 E CB 0.074 29.800 29.700 0.043 0.000 0.735 29 E HN 0.283 nan 8.360 nan 0.000 0.470 30 V N 0.223 120.252 119.914 0.193 0.000 2.267 30 V HA -0.254 3.866 4.120 -0.000 0.000 0.228 30 V C 2.420 178.712 176.094 0.330 0.000 1.040 30 V CA 1.507 63.959 62.300 0.253 0.000 1.010 30 V CB -0.965 30.978 31.823 0.199 0.000 0.649 30 V HN 0.413 nan 8.190 nan 0.000 0.464 31 V N -0.494 119.581 119.914 0.268 0.000 2.265 31 V HA -0.423 3.697 4.120 -0.000 0.000 0.259 31 V C 2.172 178.330 176.094 0.106 0.000 1.084 31 V CA 3.032 65.452 62.300 0.200 0.000 1.076 31 V CB -2.279 29.690 31.823 0.243 0.000 0.680 31 V HN 0.648 nan 8.190 nan 0.000 0.452 32 T N -0.616 114.046 114.554 0.180 0.000 2.653 32 T HA -0.315 4.035 4.350 -0.000 0.000 0.268 32 T C 1.269 175.979 174.700 0.017 0.000 1.035 32 T CA 2.554 64.725 62.100 0.118 0.000 1.154 32 T CB -0.626 68.325 68.868 0.139 0.000 0.862 32 T HN 0.886 nan 8.240 nan 0.000 0.441 33 W N 2.091 123.361 121.300 -0.049 0.000 2.321 33 W HA -0.185 4.475 4.660 -0.000 0.000 0.306 33 W C 2.230 178.525 176.519 -0.373 0.000 1.217 33 W CA 1.268 58.440 57.345 -0.287 0.000 1.257 33 W CB -0.625 28.715 29.460 -0.200 0.000 1.145 33 W HN 0.289 nan 8.180 nan 0.000 0.509 34 Q N 0.264 119.670 119.800 -0.657 0.000 1.956 34 Q HA -0.272 4.068 4.340 -0.000 0.000 0.208 34 Q C 2.396 177.924 176.000 -0.787 0.000 0.998 34 Q CA 2.659 57.874 55.803 -0.980 0.000 0.855 34 Q CB -1.047 27.404 28.738 -0.479 0.000 0.928 34 Q HN 0.415 nan 8.270 nan 0.000 0.418 35 L N 0.349 121.243 121.223 -0.549 0.000 2.043 35 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 35 L C 2.621 179.249 176.870 -0.403 0.000 1.075 35 L CA 1.059 55.636 54.840 -0.437 0.000 0.752 35 L CB -0.940 40.941 42.059 -0.296 0.000 0.891 35 L HN 0.267 nan 8.230 nan 0.000 0.432 36 A N 0.890 123.428 122.820 -0.471 0.000 1.869 36 A HA -0.328 3.992 4.320 -0.000 0.000 0.218 36 A C 2.567 179.826 177.584 -0.542 0.000 1.203 36 A CA 2.976 54.663 52.037 -0.583 0.000 0.638 36 A CB -1.108 17.368 19.000 -0.872 0.000 0.831 36 A HN 0.578 nan 8.150 nan 0.000 0.450 37 S N 0.387 115.652 115.700 -0.725 0.000 2.369 37 S HA -0.323 4.147 4.470 -0.000 0.000 0.225 37 S C 1.991 176.376 174.600 -0.357 0.000 1.043 37 S CA 1.687 59.549 58.200 -0.563 0.000 1.074 37 S CB -0.751 62.000 63.200 -0.748 0.000 0.962 37 S HN 0.648 nan 8.310 nan 0.000 0.433 38 R N 1.383 121.657 120.500 -0.378 0.000 2.103 38 R HA -0.014 4.326 4.340 -0.000 0.000 0.242 38 R C 1.497 177.696 176.300 -0.169 0.000 1.142 38 R CA 1.108 57.056 56.100 -0.253 0.000 0.960 38 R CB -0.515 29.620 30.300 -0.275 0.000 0.858 38 R HN 0.439 nan 8.270 nan 0.000 0.439 39 R N 2.075 122.477 120.500 -0.164 0.000 2.523 39 R HA -0.067 4.273 4.340 -0.000 0.000 0.281 39 R C 0.184 176.459 176.300 -0.042 0.000 0.969 39 R CA 0.405 56.465 56.100 -0.067 0.000 1.093 39 R CB 0.370 30.674 30.300 0.007 0.000 0.917 39 R HN 0.106 nan 8.270 nan 0.000 0.408 40 R N 1.678 122.167 120.500 -0.019 0.000 2.541 40 R HA 0.402 4.742 4.340 -0.000 0.000 0.254 40 R C -0.583 175.725 176.300 0.014 0.000 1.130 40 R CA -0.273 55.821 56.100 -0.010 0.000 1.152 40 R CB 1.211 31.503 30.300 -0.013 0.000 1.222 40 R HN 0.717 nan 8.270 nan 0.000 0.579 41 G N 0.387 109.195 108.800 0.013 0.000 2.660 41 G HA2 0.387 4.347 3.960 -0.000 0.000 0.305 41 G HA3 0.387 4.347 3.960 -0.000 0.000 0.305 41 G C -1.192 173.716 174.900 0.013 0.000 1.329 41 G CA -0.306 44.807 45.100 0.021 0.000 1.000 41 G HN 0.551 nan 8.290 nan 0.000 0.514 42 T N -0.806 113.755 114.554 0.012 0.000 3.422 42 T HA 0.577 4.927 4.350 -0.000 0.000 0.327 42 T C -0.389 174.316 174.700 0.009 0.000 0.840 42 T CA -0.204 61.901 62.100 0.009 0.000 1.126 42 T CB 0.986 69.858 68.868 0.007 0.000 1.008 42 T HN 1.152 nan 8.240 nan 0.000 0.485 43 A N 2.504 125.330 122.820 0.010 0.000 2.802 43 A HA 0.688 5.008 4.320 -0.000 0.000 0.344 43 A C 0.626 178.217 177.584 0.012 0.000 1.215 43 A CA -0.632 51.411 52.037 0.010 0.000 0.821 43 A CB 0.177 19.183 19.000 0.010 0.000 1.099 43 A HN 1.143 nan 8.150 nan 0.000 0.479 44 S N 2.018 117.725 115.700 0.010 0.000 2.643 44 S HA 0.316 4.786 4.470 -0.000 0.000 0.329 44 S C 0.097 174.704 174.600 0.012 0.000 1.193 44 S CA 0.722 58.928 58.200 0.010 0.000 1.293 44 S CB -0.630 62.575 63.200 0.009 0.000 1.205 44 S HN 0.640 nan 8.310 nan 0.000 0.550 45 T N 5.361 119.924 114.554 0.014 0.000 3.105 45 T HA 0.341 4.691 4.350 -0.000 0.000 0.321 45 T C -0.066 174.644 174.700 0.017 0.000 1.135 45 T CA -0.801 61.309 62.100 0.017 0.000 1.053 45 T CB 1.194 70.075 68.868 0.022 0.000 1.133 45 T HN 0.385 nan 8.240 nan 0.000 0.463 46 R N 1.982 122.491 120.500 0.014 0.000 2.752 46 R HA 0.171 4.511 4.340 -0.000 0.000 0.279 46 R C 1.601 177.908 176.300 0.012 0.000 1.212 46 R CA -0.157 55.950 56.100 0.011 0.000 1.169 46 R CB -1.315 28.989 30.300 0.007 0.000 1.286 46 R HN 0.745 nan 8.270 nan 0.000 0.564 47 T N 1.011 115.577 114.554 0.021 0.000 2.731 47 T HA -0.267 4.082 4.350 -0.000 0.000 0.259 47 T C 0.656 175.365 174.700 0.015 0.000 1.054 47 T CA 1.669 63.787 62.100 0.029 0.000 1.158 47 T CB -0.154 68.745 68.868 0.052 0.000 0.847 47 T HN 0.283 nan 8.240 nan 0.000 0.470 48 R N 1.403 121.911 120.500 0.014 0.000 2.404 48 R HA 0.452 4.792 4.340 -0.000 0.000 0.315 48 R C 1.049 177.344 176.300 -0.009 0.000 1.032 48 R CA 0.265 56.367 56.100 0.004 0.000 0.992 48 R CB 0.071 30.376 30.300 0.008 0.000 0.959 48 R HN 0.307 nan 8.270 nan 0.000 0.428 49 A N 2.948 125.754 122.820 -0.023 0.000 2.263 49 A HA -0.147 4.173 4.320 -0.000 0.000 0.205 49 A C 1.548 179.112 177.584 -0.032 0.000 1.226 49 A CA 0.891 52.907 52.037 -0.035 0.000 0.810 49 A CB -0.379 18.589 19.000 -0.053 0.000 0.784 49 A HN 0.843 nan 8.150 nan 0.000 0.486 50 Q N -0.582 119.206 119.800 -0.020 0.000 2.471 50 Q HA -0.004 4.336 4.340 -0.000 0.000 0.241 50 Q C 1.520 177.513 176.000 -0.011 0.000 0.886 50 Q CA 1.044 56.837 55.803 -0.017 0.000 0.953 50 Q CB 0.143 28.874 28.738 -0.012 0.000 1.108 50 Q HN 0.590 nan 8.270 nan 0.000 0.575 51 V N 0.829 120.739 119.914 -0.006 0.000 3.330 51 V HA -0.010 4.110 4.120 -0.000 0.000 0.273 51 V C 1.115 177.207 176.094 -0.003 0.000 1.179 51 V CA 0.682 62.981 62.300 -0.001 0.000 1.174 51 V CB -1.272 30.553 31.823 0.004 0.000 0.794 51 V HN 0.306 nan 8.190 nan 0.000 0.527 52 S N -0.310 115.385 115.700 -0.008 0.000 2.671 52 S HA 0.515 4.985 4.470 -0.000 0.000 0.272 52 S C 0.147 174.741 174.600 -0.009 0.000 1.174 52 S CA -0.748 57.447 58.200 -0.008 0.000 1.004 52 S CB 1.010 64.203 63.200 -0.012 0.000 1.077 52 S HN 0.228 nan 8.310 nan 0.000 0.553 53 K N 1.551 121.947 120.400 -0.007 0.000 2.499 53 K HA 0.537 4.857 4.320 -0.000 0.000 0.215 53 K C -1.081 175.513 176.600 -0.010 0.000 1.041 53 K CA -0.142 56.141 56.287 -0.007 0.000 1.031 53 K CB 0.320 32.819 32.500 -0.001 0.000 1.479 53 K HN 0.778 nan 8.250 nan 0.000 0.518 54 T N -0.433 114.110 114.554 -0.018 0.000 2.900 54 T HA 0.518 4.868 4.350 -0.000 0.000 0.303 54 T C 0.358 175.044 174.700 -0.024 0.000 1.142 54 T CA -0.652 61.433 62.100 -0.024 0.000 1.007 54 T CB 1.885 70.724 68.868 -0.049 0.000 1.156 54 T HN 0.459 nan 8.240 nan 0.000 0.490 55 G N 0.456 109.245 108.800 -0.019 0.000 2.481 55 G HA2 0.328 4.288 3.960 -0.000 0.000 0.251 55 G HA3 0.328 4.288 3.960 -0.000 0.000 0.251 55 G C 0.527 175.412 174.900 -0.025 0.000 1.492 55 G CA -0.001 45.090 45.100 -0.015 0.000 1.060 55 G HN 0.540 nan 8.290 nan 0.000 0.553 56 R N -1.233 119.256 120.500 -0.018 0.000 2.302 56 R HA 0.173 4.513 4.340 -0.000 0.000 0.187 56 R C 0.392 176.682 176.300 -0.017 0.000 0.904 56 R CA 0.285 56.370 56.100 -0.024 0.000 1.105 56 R CB 0.052 30.340 30.300 -0.020 0.000 1.239 56 R HN 0.355 nan 8.270 nan 0.000 0.620 57 K N 1.125 121.523 120.400 -0.003 0.000 2.172 57 K HA 0.273 4.593 4.320 -0.000 0.000 0.276 57 K C 0.520 177.142 176.600 0.035 0.000 1.013 57 K CA -0.056 56.238 56.287 0.011 0.000 0.913 57 K CB 2.288 34.792 32.500 0.006 0.000 1.055 57 K HN -0.041 nan 8.250 nan 0.000 0.461 58 M N 1.721 121.364 119.600 0.072 0.000 2.251 58 M HA 0.175 4.655 4.480 -0.000 0.000 0.173 58 M C 0.072 176.515 176.300 0.237 0.000 1.520 58 M CA 0.130 55.531 55.300 0.168 0.000 1.619 58 M CB 0.294 33.007 32.600 0.188 0.000 0.908 58 M HN 0.497 nan 8.290 nan 0.000 0.731 59 Y N -0.110 120.210 120.300 0.034 0.000 2.875 59 Y HA 0.481 5.031 4.550 -0.000 0.000 0.466 59 Y C 0.847 176.751 175.900 0.005 0.000 1.393 59 Y CA -0.385 57.729 58.100 0.024 0.000 1.909 59 Y CB -0.553 37.927 38.460 0.033 0.000 1.710 59 Y HN 0.414 nan 8.280 nan 0.000 0.706 60 G N -0.026 108.874 108.800 0.167 0.000 2.417 60 G HA2 0.367 4.327 3.960 -0.000 0.000 0.320 60 G HA3 0.367 4.327 3.960 -0.000 0.000 0.320 60 G C 0.145 175.080 174.900 0.057 0.000 1.204 60 G CA -0.394 44.744 45.100 0.064 0.000 0.923 60 G HN 0.429 nan 8.290 nan 0.000 0.466 61 Q N 1.165 120.983 119.800 0.030 0.000 2.103 61 Q HA -0.220 4.120 4.340 -0.000 0.000 0.213 61 Q C 1.062 177.065 176.000 0.004 0.000 1.008 61 Q CA 1.952 57.763 55.803 0.013 0.000 0.879 61 Q CB 0.069 28.811 28.738 0.007 0.000 0.946 61 Q HN 0.506 nan 8.270 nan 0.000 0.413 62 K N -2.418 117.987 120.400 0.008 0.000 2.512 62 K HA 0.455 4.775 4.320 -0.000 0.000 0.263 62 K C -0.115 176.492 176.600 0.012 0.000 0.966 62 K CA -0.125 56.164 56.287 0.004 0.000 0.851 62 K CB 1.349 33.849 32.500 -0.000 0.000 1.395 62 K HN 0.415 nan 8.250 nan 0.000 0.440 63 G N 1.103 109.910 108.800 0.012 0.000 2.157 63 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.239 63 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.239 63 G C 0.481 175.398 174.900 0.028 0.000 0.982 63 G CA 0.921 46.030 45.100 0.015 0.000 0.650 63 G HN 0.820 nan 8.290 nan 0.000 0.527 64 T N -1.496 113.086 114.554 0.045 0.000 3.044 64 T HA 0.488 4.838 4.350 -0.000 0.000 0.250 64 T C 1.708 176.443 174.700 0.058 0.000 1.081 64 T CA 1.072 63.222 62.100 0.082 0.000 1.040 64 T CB 0.685 69.649 68.868 0.161 0.000 0.962 64 T HN 2.245 nan 8.240 nan 0.000 0.506 65 G N 2.887 111.703 108.800 0.028 0.000 3.316 65 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.445 65 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.445 65 G C -0.413 174.488 174.900 0.001 0.000 1.002 65 G CA -0.520 44.588 45.100 0.013 0.000 0.818 65 G HN 0.788 nan 8.290 nan 0.000 0.404 66 N N -1.460 117.231 118.700 -0.016 0.000 2.422 66 N HA 0.130 4.870 4.740 -0.000 0.000 0.289 66 N C 0.523 175.993 175.510 -0.065 0.000 1.385 66 N CA 2.212 55.243 53.050 -0.031 0.000 0.639 66 N CB -1.242 37.234 38.487 -0.018 0.000 0.914 66 N HN 2.292 nan 8.380 nan 0.000 0.516 67 A N 1.328 124.073 122.820 -0.124 0.000 5.463 67 A HA 0.822 5.141 4.320 -0.000 0.000 0.118 67 A C -0.463 176.855 177.584 -0.443 0.000 1.089 67 A CA 0.343 52.204 52.037 -0.294 0.000 1.812 67 A CB 0.671 19.545 19.000 -0.210 0.000 2.637 67 A HN 0.866 nan 8.150 nan 0.000 1.194 68 R N 0.045 120.254 120.500 -0.485 0.000 2.116 68 R HA -0.055 4.285 4.340 -0.000 0.000 0.361 68 R C -1.867 174.191 176.300 -0.402 0.000 1.022 68 R CA 0.309 56.222 56.100 -0.312 0.000 0.574 68 R CB -1.852 28.348 30.300 -0.167 0.000 1.952 68 R HN 1.016 nan 8.270 nan 0.000 0.449 69 H N -0.001 119.097 119.070 0.047 0.000 2.996 69 H HA 0.345 4.901 4.556 -0.000 0.000 0.368 69 H C 0.746 176.054 175.328 -0.033 0.000 1.185 69 H CA -0.119 55.938 56.048 0.014 0.000 1.160 69 H CB 1.913 31.706 29.762 0.053 0.000 1.820 69 H HN 0.433 nan 8.280 nan 0.000 0.547 70 G N 1.329 110.151 108.800 0.037 0.000 2.658 70 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.217 70 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.217 70 G C -0.176 174.684 174.900 -0.066 0.000 1.319 70 G CA 0.380 45.467 45.100 -0.022 0.000 0.885 70 G HN 0.505 nan 8.290 nan 0.000 0.553 71 D N -2.024 118.272 120.400 -0.174 0.000 2.616 71 D HA 0.539 5.179 4.640 -0.000 0.000 0.260 71 D C 0.846 176.891 176.300 -0.425 0.000 1.158 71 D CA -0.693 53.188 54.000 -0.197 0.000 1.085 71 D CB 1.445 42.145 40.800 -0.166 0.000 1.222 71 D HN 0.095 nan 8.370 nan 0.000 0.626 72 R N -0.344 119.945 120.500 -0.352 0.000 2.362 72 R HA 0.158 4.498 4.340 -0.000 0.000 0.227 72 R C -0.311 175.753 176.300 -0.393 0.000 0.905 72 R CA -0.019 55.783 56.100 -0.496 0.000 1.067 72 R CB 0.303 30.558 30.300 -0.075 0.000 1.078 72 R HN 0.389 nan 8.270 nan 0.000 0.516 73 S N 0.576 116.099 115.700 -0.296 0.000 2.921 73 S HA 0.409 4.879 4.470 -0.000 0.000 0.244 73 S C -0.403 174.094 174.600 -0.173 0.000 1.291 73 S CA -0.581 57.526 58.200 -0.155 0.000 1.010 73 S CB 0.892 64.037 63.200 -0.091 0.000 1.255 73 S HN 0.089 nan 8.310 nan 0.000 0.492 74 V N -0.453 119.371 119.914 -0.150 0.000 2.852 74 V HA 0.536 4.656 4.120 -0.000 0.000 0.300 74 V C -2.645 173.470 176.094 0.035 0.000 1.205 74 V CA -2.004 60.239 62.300 -0.094 0.000 0.940 74 V CB 1.496 33.209 31.823 -0.182 0.000 1.047 74 V HN 0.274 nan 8.190 nan 0.000 0.429 75 P HA -0.324 nan 4.420 nan 0.000 0.236 75 P C 1.450 178.780 177.300 0.050 0.000 1.136 75 P CA 3.340 66.441 63.100 0.001 0.000 0.948 75 P CB -0.176 31.490 31.700 -0.057 0.000 0.766 76 T N -6.604 108.020 114.554 0.116 0.000 3.160 76 T HA 0.088 4.438 4.350 -0.000 0.000 0.257 76 T C 0.330 175.136 174.700 0.177 0.000 1.147 76 T CA 0.207 62.392 62.100 0.141 0.000 1.064 76 T CB -0.571 68.408 68.868 0.185 0.000 0.949 76 T HN -0.143 nan 8.240 nan 0.000 0.526 77 F N 0.505 120.397 119.950 -0.096 0.000 2.575 77 F HA 0.611 5.138 4.527 -0.000 0.000 0.330 77 F C 0.051 175.808 175.800 -0.071 0.000 1.056 77 F CA -2.208 55.731 58.000 -0.102 0.000 0.964 77 F CB 1.526 40.456 39.000 -0.118 0.000 1.258 77 F HN -0.246 nan 8.300 nan 0.000 0.484 78 V N 1.786 121.733 119.914 0.055 0.000 2.637 78 V HA 0.347 4.467 4.120 -0.000 0.000 0.296 78 V C 0.941 177.076 176.094 0.068 0.000 1.046 78 V CA 0.935 63.250 62.300 0.024 0.000 1.066 78 V CB 0.518 32.325 31.823 -0.026 0.000 0.968 78 V HN 1.022 nan 8.190 nan 0.000 0.483 79 G N 3.749 112.573 108.800 0.040 0.000 2.270 79 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.268 79 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.268 79 G C 0.850 175.774 174.900 0.039 0.000 0.982 79 G CA 0.945 46.066 45.100 0.035 0.000 0.628 79 G HN 1.306 nan 8.290 nan 0.000 0.544 80 G N 0.200 109.040 108.800 0.066 0.000 2.393 80 G HA2 0.478 4.438 3.960 -0.000 0.000 0.151 80 G HA3 0.478 4.438 3.960 -0.000 0.000 0.151 80 G C 0.952 175.861 174.900 0.016 0.000 1.696 80 G CA 0.851 45.976 45.100 0.042 0.000 1.004 80 G HN 1.481 nan 8.290 nan 0.000 0.430 81 G N -2.605 106.199 108.800 0.006 0.000 2.552 81 G HA2 0.464 4.424 3.960 -0.000 0.000 0.324 81 G HA3 0.464 4.424 3.960 -0.000 0.000 0.324 81 G C -1.335 173.566 174.900 0.000 0.000 1.217 81 G CA -0.384 44.714 45.100 -0.004 0.000 0.989 81 G HN 0.610 nan 8.290 nan 0.000 0.490 82 V N 1.747 121.662 119.914 0.001 0.000 2.240 82 V HA 0.494 4.614 4.120 -0.000 0.000 0.265 82 V C 1.025 177.121 176.094 0.004 0.000 1.073 82 V CA -0.617 61.688 62.300 0.009 0.000 0.857 82 V CB -0.022 31.814 31.823 0.021 0.000 1.114 82 V HN 1.064 nan 8.190 nan 0.000 0.469 83 A N 3.568 126.365 122.820 -0.037 0.000 2.639 83 A HA 0.156 4.476 4.320 -0.000 0.000 0.229 83 A C 0.754 178.354 177.584 0.027 0.000 1.062 83 A CA 0.351 52.316 52.037 -0.119 0.000 0.761 83 A CB -0.612 18.259 19.000 -0.215 0.000 0.988 83 A HN 0.943 nan 8.150 nan 0.000 0.510 84 F N -0.504 119.446 119.950 0.002 0.000 2.961 84 F HA -0.296 4.231 4.527 -0.000 0.000 0.243 84 F C 1.626 177.424 175.800 -0.003 0.000 1.000 84 F CA 0.027 58.026 58.000 -0.002 0.000 0.818 84 F CB -1.512 37.486 39.000 -0.002 0.000 0.730 84 F HN 0.932 nan 8.300 nan 0.000 0.756 85 G N 0.828 109.727 108.800 0.165 0.000 2.684 85 G HA2 0.325 4.285 3.960 -0.000 0.000 0.255 85 G HA3 0.325 4.285 3.960 -0.000 0.000 0.255 85 G C -2.224 172.716 174.900 0.066 0.000 1.219 85 G CA -0.803 44.353 45.100 0.093 0.000 0.901 85 G HN 0.089 nan 8.290 nan 0.000 0.548 86 P HA 0.367 nan 4.420 nan 0.000 0.284 86 P C -0.844 176.468 177.300 0.020 0.000 1.253 86 P CA -0.310 62.802 63.100 0.020 0.000 0.800 86 P CB 1.909 33.615 31.700 0.010 0.000 0.961 87 K N 2.421 122.830 120.400 0.015 0.000 2.279 87 K HA 0.612 4.932 4.320 -0.000 0.000 0.238 87 K C -2.554 174.054 176.600 0.013 0.000 1.084 87 K CA -2.359 53.938 56.287 0.017 0.000 0.885 87 K CB -0.403 32.109 32.500 0.020 0.000 1.319 87 K HN 0.221 nan 8.250 nan 0.000 0.494 88 P HA 0.281 nan 4.420 nan 0.000 0.276 88 P C -0.486 176.826 177.300 0.020 0.000 1.235 88 P CA -0.072 63.037 63.100 0.016 0.000 0.772 88 P CB 0.664 32.373 31.700 0.015 0.000 0.871 89 R N 0.467 120.982 120.500 0.026 0.000 3.014 89 R HA 0.680 5.020 4.340 -0.000 0.000 0.262 89 R C 0.012 176.343 176.300 0.053 0.000 1.066 89 R CA -0.730 55.393 56.100 0.037 0.000 0.939 89 R CB 0.121 30.442 30.300 0.035 0.000 1.372 89 R HN 0.189 nan 8.270 nan 0.000 0.431 90 S N -1.791 113.958 115.700 0.080 0.000 2.653 90 S HA 0.028 4.498 4.470 -0.000 0.000 0.259 90 S C -0.353 174.345 174.600 0.164 0.000 1.076 90 S CA 0.043 58.295 58.200 0.088 0.000 1.051 90 S CB -0.119 63.115 63.200 0.056 0.000 0.994 90 S HN 0.591 nan 8.310 nan 0.000 0.552 91 Y N 3.143 123.464 120.300 0.035 0.000 3.305 91 Y HA -0.212 4.338 4.550 -0.000 0.000 0.214 91 Y C -0.679 175.263 175.900 0.069 0.000 1.185 91 Y CA 0.717 58.860 58.100 0.071 0.000 1.326 91 Y CB -1.814 36.674 38.460 0.047 0.000 1.367 91 Y HN 0.369 nan 8.280 nan 0.000 0.588 92 D N 1.914 122.365 120.400 0.086 0.000 2.414 92 D HA 0.371 5.011 4.640 -0.000 0.000 0.232 92 D C -0.704 175.649 176.300 0.089 0.000 1.070 92 D CA -0.331 53.639 54.000 -0.050 0.000 0.839 92 D CB -0.094 40.681 40.800 -0.041 0.000 1.079 92 D HN 0.259 nan 8.370 nan 0.000 0.521 93 Y N 0.048 120.395 120.300 0.079 0.000 2.485 93 Y HA 0.623 5.173 4.550 -0.000 0.000 0.345 93 Y C -0.198 175.833 175.900 0.219 0.000 0.998 93 Y CA -1.323 56.850 58.100 0.123 0.000 1.059 93 Y CB 0.766 39.282 38.460 0.095 0.000 1.234 93 Y HN 0.135 nan 8.280 nan 0.000 0.461 94 T N 2.684 117.408 114.554 0.283 0.000 2.749 94 T HA 0.411 4.761 4.350 -0.000 0.000 0.295 94 T C -0.384 174.328 174.700 0.020 0.000 0.936 94 T CA -0.675 61.495 62.100 0.117 0.000 1.060 94 T CB 0.500 69.405 68.868 0.061 0.000 0.904 94 T HN 0.907 nan 8.240 nan 0.000 0.500 95 L N 4.446 125.420 121.223 -0.415 0.000 2.395 95 L HA 0.441 4.781 4.340 -0.000 0.000 0.269 95 L C -2.172 174.496 176.870 -0.337 0.000 1.133 95 L CA -2.596 52.001 54.840 -0.405 0.000 0.812 95 L CB 1.186 42.688 42.059 -0.929 0.000 1.125 95 L HN 0.481 nan 8.230 nan 0.000 0.452 96 P HA 0.135 nan 4.420 nan 0.000 0.271 96 P C -0.014 177.180 177.300 -0.177 0.000 1.233 96 P CA -0.074 62.936 63.100 -0.151 0.000 0.764 96 P CB 0.818 32.462 31.700 -0.093 0.000 0.825 97 R N 3.308 123.714 120.500 -0.157 0.000 2.191 97 R HA -0.324 4.015 4.340 -0.000 0.000 0.248 97 R C 1.917 178.156 176.300 -0.103 0.000 1.127 97 R CA 2.253 58.272 56.100 -0.134 0.000 0.943 97 R CB -0.498 29.751 30.300 -0.085 0.000 0.891 97 R HN 0.541 nan 8.270 nan 0.000 0.439 98 Q N -0.260 119.496 119.800 -0.073 0.000 2.268 98 Q HA -0.174 4.166 4.340 -0.000 0.000 0.210 98 Q C 1.783 177.753 176.000 -0.050 0.000 0.988 98 Q CA 1.856 57.629 55.803 -0.050 0.000 0.883 98 Q CB 0.146 28.861 28.738 -0.038 0.000 0.911 98 Q HN 0.356 nan 8.270 nan 0.000 0.430 99 V N 0.132 120.003 119.914 -0.072 0.000 2.446 99 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 99 V C 2.205 178.259 176.094 -0.068 0.000 1.039 99 V CA 1.422 63.686 62.300 -0.061 0.000 1.045 99 V CB -0.435 31.344 31.823 -0.073 0.000 0.681 99 V HN 0.319 nan 8.190 nan 0.000 0.459 100 R N 0.141 120.564 120.500 -0.128 0.000 2.083 100 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 100 R C 2.396 178.672 176.300 -0.040 0.000 1.137 100 R CA 1.523 57.549 56.100 -0.123 0.000 0.951 100 R CB -0.463 29.713 30.300 -0.207 0.000 0.851 100 R HN 0.536 nan 8.270 nan 0.000 0.434 101 Q N 1.082 120.857 119.800 -0.041 0.000 1.948 101 Q HA -0.166 4.174 4.340 -0.000 0.000 0.205 101 Q C 2.318 178.318 176.000 -0.001 0.000 0.992 101 Q CA 1.188 56.983 55.803 -0.014 0.000 0.849 101 Q CB -0.826 27.901 28.738 -0.018 0.000 0.918 101 Q HN 0.347 nan 8.270 nan 0.000 0.421 102 L N 0.974 122.193 121.223 -0.006 0.000 2.369 102 L HA -0.203 4.137 4.340 -0.000 0.000 0.220 102 L C 1.726 178.608 176.870 0.020 0.000 1.119 102 L CA 1.150 55.993 54.840 0.005 0.000 0.780 102 L CB -0.643 41.416 42.059 0.000 0.000 0.906 102 L HN 0.281 nan 8.230 nan 0.000 0.442 103 G N 0.288 109.102 108.800 0.023 0.000 2.707 103 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.192 103 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.192 103 G C 1.257 176.192 174.900 0.058 0.000 1.471 103 G CA 0.719 45.849 45.100 0.051 0.000 0.865 103 G HN 0.489 nan 8.290 nan 0.000 0.529 104 L N -0.710 120.554 121.223 0.067 0.000 2.171 104 L HA -0.191 4.149 4.340 -0.000 0.000 0.216 104 L C 2.849 179.747 176.870 0.048 0.000 1.084 104 L CA 2.254 57.132 54.840 0.064 0.000 0.771 104 L CB -1.249 40.848 42.059 0.065 0.000 0.890 104 L HN 0.297 nan 8.230 nan 0.000 0.437 105 A N 0.764 123.607 122.820 0.038 0.000 1.865 105 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 105 A C 2.377 179.979 177.584 0.030 0.000 1.191 105 A CA 2.232 54.286 52.037 0.029 0.000 0.623 105 A CB -0.595 18.418 19.000 0.022 0.000 0.826 105 A HN 0.609 nan 8.150 nan 0.000 0.444 106 M N -0.767 118.852 119.600 0.033 0.000 2.659 106 M HA 0.141 4.621 4.480 -0.000 0.000 0.243 106 M C 1.694 178.017 176.300 0.038 0.000 1.111 106 M CA 0.859 56.179 55.300 0.033 0.000 1.070 106 M CB -0.151 32.469 32.600 0.034 0.000 1.525 106 M HN 0.455 nan 8.290 nan 0.000 0.517 107 A N 0.473 123.319 122.820 0.044 0.000 1.887 107 A HA 0.033 4.353 4.320 -0.000 0.000 0.210 107 A C 1.621 179.227 177.584 0.038 0.000 1.221 107 A CA 0.491 52.556 52.037 0.047 0.000 0.635 107 A CB -0.414 18.622 19.000 0.061 0.000 0.881 107 A HN 0.411 nan 8.150 nan 0.000 0.456 108 I N 0.858 121.450 120.570 0.036 0.000 2.087 108 I HA -0.337 3.833 4.170 -0.000 0.000 0.240 108 I C 2.934 179.066 176.117 0.025 0.000 1.054 108 I CA 1.528 62.846 61.300 0.031 0.000 1.311 108 I CB -0.929 37.089 38.000 0.029 0.000 1.024 108 I HN 0.357 nan 8.210 nan 0.000 0.402 109 A N -0.305 122.529 122.820 0.024 0.000 1.870 109 A HA -0.337 3.982 4.320 -0.000 0.000 0.219 109 A C 2.477 180.072 177.584 0.018 0.000 1.224 109 A CA 3.109 55.157 52.037 0.019 0.000 0.650 109 A CB -1.430 17.581 19.000 0.019 0.000 0.836 109 A HN 0.483 nan 8.150 nan 0.000 0.454 110 S N -0.482 115.231 115.700 0.021 0.000 2.393 110 S HA -0.280 4.190 4.470 -0.000 0.000 0.234 110 S C 2.055 176.664 174.600 0.016 0.000 1.064 110 S CA 1.747 59.958 58.200 0.019 0.000 1.088 110 S CB -0.451 62.764 63.200 0.024 0.000 0.939 110 S HN 0.550 nan 8.310 nan 0.000 0.448 111 R N 0.694 121.205 120.500 0.019 0.000 2.115 111 R HA 0.100 4.440 4.340 -0.000 0.000 0.226 111 R C 2.379 178.686 176.300 0.013 0.000 1.100 111 R CA 0.750 56.859 56.100 0.016 0.000 0.980 111 R CB -0.512 29.801 30.300 0.021 0.000 0.875 111 R HN 0.512 nan 8.270 nan 0.000 0.445 112 Q N 0.701 120.510 119.800 0.014 0.000 2.083 112 Q HA -0.083 4.257 4.340 -0.000 0.000 0.198 112 Q C 1.696 177.701 176.000 0.007 0.000 0.969 112 Q CA 1.031 56.841 55.803 0.011 0.000 0.838 112 Q CB -0.113 28.633 28.738 0.013 0.000 0.900 112 Q HN 0.469 nan 8.270 nan 0.000 0.436 113 E N 0.046 120.250 120.200 0.007 0.000 2.448 113 E HA -0.129 4.221 4.350 -0.000 0.000 0.203 113 E C 1.188 177.788 176.600 0.001 0.000 1.046 113 E CA 0.797 57.200 56.400 0.005 0.000 0.871 113 E CB 0.084 29.787 29.700 0.006 0.000 0.790 113 E HN 0.391 nan 8.360 nan 0.000 0.545 114 G N 0.003 108.803 108.800 0.000 0.000 2.830 114 G HA2 0.225 4.185 3.960 -0.000 0.000 0.177 114 G HA3 0.225 4.185 3.960 -0.000 0.000 0.177 114 G C 0.406 175.302 174.900 -0.007 0.000 1.649 114 G CA -0.003 45.095 45.100 -0.005 0.000 0.867 114 G HN 0.142 nan 8.290 nan 0.000 0.780 115 G N 1.744 110.539 108.800 -0.007 0.000 3.860 115 G HA2 0.471 4.431 3.960 -0.000 0.000 0.269 115 G HA3 0.471 4.431 3.960 -0.000 0.000 0.269 115 G C 0.223 175.122 174.900 -0.002 0.000 1.112 115 G CA -0.314 44.780 45.100 -0.010 0.000 1.674 115 G HN 0.630 nan 8.290 nan 0.000 0.628 116 K N 0.150 120.552 120.400 0.002 0.000 2.126 116 K HA 0.744 5.064 4.320 -0.000 0.000 0.257 116 K C -0.906 175.701 176.600 0.012 0.000 1.007 116 K CA -0.733 55.560 56.287 0.011 0.000 0.928 116 K CB 2.045 34.552 32.500 0.013 0.000 1.013 116 K HN 0.202 nan 8.250 nan 0.000 0.473 117 L N 1.478 122.716 121.223 0.025 0.000 2.549 117 L HA 0.391 4.731 4.340 -0.000 0.000 0.259 117 L C -1.177 175.730 176.870 0.061 0.000 0.934 117 L CA -0.907 53.954 54.840 0.035 0.000 0.865 117 L CB 2.208 44.285 42.059 0.031 0.000 1.352 117 L HN 0.786 nan 8.230 nan 0.000 0.410 118 V N 1.014 120.971 119.914 0.072 0.000 3.145 118 V HA 1.096 5.216 4.120 -0.000 0.000 0.311 118 V C -0.593 175.586 176.094 0.142 0.000 1.238 118 V CA -0.183 62.172 62.300 0.091 0.000 1.066 118 V CB 1.710 33.574 31.823 0.067 0.000 1.144 118 V HN 1.166 nan 8.190 nan 0.000 0.465 119 A N 0.022 122.925 122.820 0.138 0.000 2.562 119 A HA 0.629 4.949 4.320 -0.000 0.000 0.305 119 A C -1.338 176.311 177.584 0.107 0.000 1.059 119 A CA -0.218 51.926 52.037 0.179 0.000 0.835 119 A CB 1.161 20.329 19.000 0.280 0.000 1.299 119 A HN 1.564 nan 8.150 nan 0.000 0.392 120 V N 3.601 123.574 119.914 0.098 0.000 2.259 120 V HA 0.501 4.621 4.120 -0.000 0.000 0.267 120 V C 0.017 176.141 176.094 0.051 0.000 1.051 120 V CA 0.253 62.590 62.300 0.062 0.000 0.830 120 V CB 0.301 32.156 31.823 0.054 0.000 1.080 120 V HN 1.089 nan 8.190 nan 0.000 0.467 121 D N 3.660 124.074 120.400 0.024 0.000 10.695 121 D HA -0.124 4.516 4.640 -0.000 0.000 0.330 121 D C 0.157 176.450 176.300 -0.012 0.000 3.085 121 D CA 1.132 55.136 54.000 0.006 0.000 2.708 121 D CB 0.156 40.972 40.800 0.026 0.000 1.181 121 D HN 0.806 nan 8.370 nan 0.000 0.923 122 G N 2.850 111.602 108.800 -0.081 0.000 4.487 122 G HA2 0.330 4.290 3.960 -0.000 0.000 0.339 122 G HA3 0.330 4.290 3.960 -0.000 0.000 0.339 122 G C 0.684 175.551 174.900 -0.056 0.000 1.482 122 G CA -0.295 44.698 45.100 -0.178 0.000 1.069 122 G HN 0.443 nan 8.290 nan 0.000 0.515 123 F N 2.435 122.346 119.950 -0.065 0.000 2.287 123 F HA -0.174 4.353 4.527 -0.000 0.000 0.301 123 F C 2.009 177.798 175.800 -0.019 0.000 1.069 123 F CA 1.480 59.461 58.000 -0.031 0.000 1.372 123 F CB 0.226 39.225 39.000 -0.001 0.000 1.056 123 F HN 0.501 nan 8.300 nan 0.000 0.523 124 D N -0.008 120.318 120.400 -0.125 0.000 2.411 124 D HA -0.199 4.441 4.640 -0.000 0.000 0.226 124 D C 1.986 178.178 176.300 -0.180 0.000 0.988 124 D CA 0.684 54.602 54.000 -0.137 0.000 0.938 124 D CB -0.134 40.746 40.800 0.132 0.000 0.883 124 D HN 0.300 nan 8.370 nan 0.000 0.525 125 I N 1.166 121.602 120.570 -0.225 0.000 3.025 125 I HA 0.114 4.284 4.170 -0.000 0.000 0.236 125 I C 1.070 177.094 176.117 -0.154 0.000 1.063 125 I CA 0.573 61.782 61.300 -0.151 0.000 1.476 125 I CB -1.477 36.443 38.000 -0.133 0.000 1.331 125 I HN 0.091 nan 8.210 nan 0.000 0.457 126 A N 2.588 125.313 122.820 -0.157 0.000 1.745 126 A HA -0.082 4.238 4.320 -0.000 0.000 0.374 126 A C 0.205 177.746 177.584 -0.071 0.000 0.861 126 A CA 0.370 52.332 52.037 -0.124 0.000 0.509 126 A CB -1.563 17.323 19.000 -0.191 0.000 2.176 126 A HN 0.676 nan 8.150 nan 0.000 0.304 127 D N -1.010 119.362 120.400 -0.048 0.000 3.876 127 D HA -0.103 4.537 4.640 -0.000 0.000 0.275 127 D C 1.162 177.431 176.300 -0.052 0.000 2.055 127 D CA 1.291 55.267 54.000 -0.041 0.000 1.173 127 D CB -1.282 39.497 40.800 -0.034 0.000 0.929 127 D HN 1.867 nan 8.370 nan 0.000 1.134 128 A N 0.131 122.921 122.820 -0.050 0.000 1.864 128 A HA 0.005 4.325 4.320 -0.000 0.000 0.213 128 A C 1.554 179.106 177.584 -0.052 0.000 1.266 128 A CA 2.749 54.747 52.037 -0.065 0.000 0.612 128 A CB -0.262 18.703 19.000 -0.059 0.000 0.940 128 A HN 0.575 nan 8.150 nan 0.000 0.463 129 K N -2.189 118.191 120.400 -0.033 0.000 10.399 129 K HA -0.360 3.960 4.320 -0.000 0.000 0.519 129 K C 1.215 177.817 176.600 0.004 0.000 0.430 129 K CA 2.757 59.036 56.287 -0.012 0.000 1.882 129 K CB -2.019 30.480 32.500 -0.001 0.000 0.836 129 K HN 0.780 nan 8.250 nan 0.000 1.170 130 T N -1.111 113.463 114.554 0.034 0.000 12.788 130 T HA -0.322 4.028 4.350 -0.000 0.000 0.415 130 T C 1.275 176.075 174.700 0.166 0.000 1.469 130 T CA 2.822 64.984 62.100 0.104 0.000 2.411 130 T CB -1.073 67.802 68.868 0.012 0.000 2.796 130 T HN 0.498 nan 8.240 nan 0.000 0.707 131 K N 1.223 121.666 120.400 0.071 0.000 2.059 131 K HA -0.243 4.077 4.320 -0.000 0.000 0.212 131 K C 1.953 178.597 176.600 0.074 0.000 1.050 131 K CA 2.534 58.851 56.287 0.051 0.000 0.927 131 K CB -0.245 32.267 32.500 0.021 0.000 0.714 131 K HN 0.483 nan 8.250 nan 0.000 0.447 132 N N -0.423 118.324 118.700 0.079 0.000 2.216 132 N HA -0.139 4.600 4.740 -0.000 0.000 0.183 132 N C 1.574 177.171 175.510 0.146 0.000 1.017 132 N CA 0.875 53.972 53.050 0.078 0.000 0.861 132 N CB -0.230 38.278 38.487 0.035 0.000 0.986 132 N HN 0.234 nan 8.380 nan 0.000 0.428 133 F N 1.398 121.357 119.950 0.014 0.000 2.091 133 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 133 F C 1.752 177.659 175.800 0.178 0.000 1.103 133 F CA 1.442 59.464 58.000 0.036 0.000 1.228 133 F CB -0.500 38.494 39.000 -0.010 0.000 0.984 133 F HN 0.078 nan 8.300 nan 0.000 0.477 134 I N -0.737 119.869 120.570 0.059 0.000 2.163 134 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 134 I C 2.758 178.877 176.117 0.004 0.000 1.085 134 I CA 1.531 62.813 61.300 -0.030 0.000 1.347 134 I CB -1.077 36.939 38.000 0.027 0.000 1.044 134 I HN 0.250 nan 8.210 nan 0.000 0.408 135 S N 1.338 117.068 115.700 0.050 0.000 2.377 135 S HA -0.279 4.191 4.470 -0.000 0.000 0.224 135 S C 1.949 176.584 174.600 0.058 0.000 1.042 135 S CA 2.156 60.385 58.200 0.048 0.000 1.086 135 S CB -0.733 62.502 63.200 0.057 0.000 0.995 135 S HN 0.642 nan 8.310 nan 0.000 0.428 136 W N 2.701 123.939 121.300 -0.103 0.000 2.280 136 W HA -0.354 4.306 4.660 -0.000 0.000 0.332 136 W C 2.185 178.622 176.519 -0.136 0.000 1.300 136 W CA 2.417 59.696 57.345 -0.110 0.000 1.274 136 W CB -1.502 27.888 29.460 -0.116 0.000 1.141 136 W HN 0.464 nan 8.180 nan 0.000 0.474 137 A N 1.630 124.330 122.820 -0.201 0.000 1.894 137 A HA -0.343 3.977 4.320 -0.000 0.000 0.220 137 A C 2.074 179.482 177.584 -0.293 0.000 1.237 137 A CA 3.070 54.907 52.037 -0.332 0.000 0.660 137 A CB -1.243 17.680 19.000 -0.128 0.000 0.835 137 A HN 0.506 nan 8.150 nan 0.000 0.461 138 K N -0.917 119.394 120.400 -0.149 0.000 1.975 138 K HA -0.215 4.105 4.320 -0.000 0.000 0.230 138 K C 1.694 178.194 176.600 -0.167 0.000 1.044 138 K CA 1.670 57.891 56.287 -0.110 0.000 1.022 138 K CB -0.448 32.020 32.500 -0.052 0.000 0.739 138 K HN 0.511 nan 8.250 nan 0.000 0.446 139 Q N 1.038 120.742 119.800 -0.161 0.000 2.631 139 Q HA -0.065 4.275 4.340 -0.000 0.000 0.220 139 Q C 0.397 176.230 176.000 -0.279 0.000 0.978 139 Q CA 0.744 56.447 55.803 -0.167 0.000 0.961 139 Q CB -0.432 28.238 28.738 -0.112 0.000 0.988 139 Q HN 0.348 nan 8.270 nan 0.000 0.567 140 N N -0.564 117.895 118.700 -0.401 0.000 2.235 140 N HA 0.101 4.841 4.740 -0.000 0.000 0.231 140 N C 0.484 175.780 175.510 -0.357 0.000 1.177 140 N CA 0.521 53.233 53.050 -0.563 0.000 0.874 140 N CB 1.172 38.984 38.487 -1.124 0.000 1.097 140 N HN 0.367 nan 8.380 nan 0.000 0.518 141 G N 1.198 109.855 108.800 -0.238 0.000 2.175 141 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 141 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 141 G C 0.269 175.076 174.900 -0.155 0.000 0.979 141 G CA 0.026 45.026 45.100 -0.166 0.000 0.663 141 G HN 0.358 nan 8.290 nan 0.000 0.533 142 L N 1.232 122.348 121.223 -0.179 0.000 2.648 142 L HA 0.208 4.548 4.340 -0.000 0.000 0.238 142 L C 1.384 178.200 176.870 -0.090 0.000 1.316 142 L CA -0.646 54.115 54.840 -0.131 0.000 1.241 142 L CB -0.095 41.891 42.059 -0.121 0.000 1.499 142 L HN 0.074 nan 8.230 nan 0.000 0.411 143 D N 2.643 122.976 120.400 -0.112 0.000 2.230 143 D HA -0.235 4.405 4.640 -0.000 0.000 0.189 143 D C 1.553 177.802 176.300 -0.085 0.000 1.006 143 D CA 2.159 56.104 54.000 -0.091 0.000 0.853 143 D CB 0.219 40.944 40.800 -0.125 0.000 0.959 143 D HN 0.674 nan 8.370 nan 0.000 0.449 144 G N -1.776 106.797 108.800 -0.379 0.000 2.161 144 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.140 144 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.140 144 G C 0.667 174.739 174.900 -1.380 0.000 1.040 144 G CA 0.440 44.828 45.100 -1.187 0.000 0.735 144 G HN 0.265 nan 8.290 nan 0.000 0.496 145 T N 0.399 114.538 114.554 -0.691 0.000 3.023 145 T HA 0.308 4.658 4.350 -0.000 0.000 0.253 145 T C 0.333 174.815 174.700 -0.363 0.000 1.038 145 T CA 0.513 62.330 62.100 -0.472 0.000 0.962 145 T CB 0.616 69.326 68.868 -0.263 0.000 1.018 145 T HN 0.314 nan 8.240 nan 0.000 0.521 146 E N 1.406 121.388 120.200 -0.364 0.000 2.312 146 E HA 0.400 4.750 4.350 -0.000 0.000 0.267 146 E C -0.719 175.803 176.600 -0.130 0.000 0.894 146 E CA -0.687 55.594 56.400 -0.198 0.000 0.773 146 E CB 1.674 31.296 29.700 -0.130 0.000 1.241 146 E HN 0.165 nan 8.360 nan 0.000 0.432 147 K N 0.852 121.239 120.400 -0.022 0.000 2.412 147 K HA 0.299 4.619 4.320 -0.000 0.000 0.281 147 K C -0.282 176.410 176.600 0.153 0.000 1.027 147 K CA -0.108 56.254 56.287 0.124 0.000 0.989 147 K CB 0.592 33.174 32.500 0.137 0.000 0.935 147 K HN 0.142 nan 8.250 nan 0.000 0.475 148 V N 4.066 124.084 119.914 0.174 0.000 2.680 148 V HA 0.352 4.472 4.120 -0.000 0.000 0.309 148 V C -0.939 175.083 176.094 -0.121 0.000 1.052 148 V CA -1.088 61.252 62.300 0.067 0.000 0.908 148 V CB 1.713 33.613 31.823 0.128 0.000 1.001 148 V HN 0.504 nan 8.190 nan 0.000 0.431 149 L N 5.180 126.317 121.223 -0.144 0.000 2.343 149 L HA 0.649 4.989 4.340 -0.000 0.000 0.278 149 L C -1.099 175.740 176.870 -0.052 0.000 0.996 149 L CA -0.269 54.433 54.840 -0.229 0.000 0.831 149 L CB 1.322 43.237 42.059 -0.239 0.000 1.232 149 L HN 0.514 nan 8.230 nan 0.000 0.413 150 L N 6.539 127.750 121.223 -0.020 0.000 2.272 150 L HA 0.431 4.771 4.340 -0.000 0.000 0.284 150 L C -0.405 176.474 176.870 0.015 0.000 1.045 150 L CA -0.086 54.778 54.840 0.041 0.000 0.842 150 L CB 1.398 43.509 42.059 0.086 0.000 1.224 150 L HN 0.297 nan 8.230 nan 0.000 0.430 151 V N 2.902 122.830 119.914 0.023 0.000 2.348 151 V HA 0.696 4.816 4.120 -0.000 0.000 0.270 151 V C 0.326 176.433 176.094 0.021 0.000 1.037 151 V CA -0.143 62.168 62.300 0.018 0.000 0.872 151 V CB 1.001 32.838 31.823 0.023 0.000 1.002 151 V HN 0.819 nan 8.190 nan 0.000 0.464 152 T N 2.965 117.525 114.554 0.010 0.000 3.610 152 T HA 0.180 4.530 4.350 -0.000 0.000 0.419 152 T C -0.366 174.330 174.700 -0.007 0.000 1.582 152 T CA -0.623 61.480 62.100 0.005 0.000 1.146 152 T CB 1.232 70.103 68.868 0.005 0.000 1.460 152 T HN 0.654 nan 8.240 nan 0.000 0.465 153 D N 2.369 122.765 120.400 -0.006 0.000 1.509 153 D HA 0.116 4.756 4.640 -0.000 0.000 0.326 153 D C -0.029 176.258 176.300 -0.022 0.000 1.143 153 D CA 1.471 55.464 54.000 -0.012 0.000 0.938 153 D CB -0.068 40.728 40.800 -0.007 0.000 1.641 153 D HN 0.928 nan 8.370 nan 0.000 0.550 154 D N 0.108 120.495 120.400 -0.022 0.000 4.307 154 D HA -0.187 4.453 4.640 -0.000 0.000 0.231 154 D C 0.320 176.595 176.300 -0.042 0.000 1.031 154 D CA 0.313 54.295 54.000 -0.030 0.000 1.233 154 D CB -0.453 40.327 40.800 -0.034 0.000 0.755 154 D HN 0.298 nan 8.370 nan 0.000 0.379 155 E N 2.111 122.288 120.200 -0.038 0.000 1.937 155 E HA -0.197 4.153 4.350 -0.000 0.000 0.210 155 E C 1.671 178.233 176.600 -0.063 0.000 0.961 155 E CA 1.437 57.810 56.400 -0.045 0.000 0.883 155 E CB -0.121 29.558 29.700 -0.036 0.000 0.819 155 E HN 0.544 nan 8.360 nan 0.000 0.560 156 N N -0.057 118.608 118.700 -0.058 0.000 2.387 156 N HA -0.219 4.521 4.740 -0.000 0.000 0.197 156 N C 1.663 177.113 175.510 -0.101 0.000 1.001 156 N CA 1.750 54.757 53.050 -0.071 0.000 0.906 156 N CB -0.594 37.862 38.487 -0.051 0.000 0.961 156 N HN 0.490 nan 8.380 nan 0.000 0.452 157 T N -1.466 113.025 114.554 -0.105 0.000 2.852 157 T HA 0.052 4.402 4.350 -0.000 0.000 0.256 157 T C 1.926 176.502 174.700 -0.207 0.000 1.038 157 T CA 0.347 62.363 62.100 -0.139 0.000 1.141 157 T CB -0.066 68.736 68.868 -0.111 0.000 0.869 157 T HN 0.189 nan 8.240 nan 0.000 0.439 158 R N 1.041 121.439 120.500 -0.170 0.000 2.075 158 R HA 0.083 4.423 4.340 -0.000 0.000 0.232 158 R C 2.792 178.935 176.300 -0.262 0.000 1.126 158 R CA 1.119 57.097 56.100 -0.203 0.000 0.963 158 R CB -0.502 29.725 30.300 -0.122 0.000 0.858 158 R HN 0.371 nan 8.270 nan 0.000 0.435 159 R N 1.294 121.680 120.500 -0.189 0.000 2.279 159 R HA -0.220 4.120 4.340 -0.000 0.000 0.264 159 R C 0.440 176.598 176.300 -0.238 0.000 1.138 159 R CA 2.005 58.002 56.100 -0.171 0.000 0.981 159 R CB -0.397 29.825 30.300 -0.130 0.000 0.909 159 R HN 0.248 nan 8.270 nan 0.000 0.462 160 A N 0.139 122.743 122.820 -0.359 0.000 3.056 160 A HA 0.522 4.842 4.320 -0.000 0.000 0.274 160 A C -0.565 176.515 177.584 -0.839 0.000 1.661 160 A CA 0.439 52.187 52.037 -0.481 0.000 1.363 160 A CB -0.010 18.728 19.000 -0.436 0.000 1.139 160 A HN 0.453 nan 8.150 nan 0.000 0.598 161 A N 1.851 124.394 122.820 -0.462 0.000 2.626 161 A HA 0.591 4.911 4.320 -0.000 0.000 0.293 161 A C 0.127 177.626 177.584 -0.142 0.000 1.111 161 A CA -0.347 51.485 52.037 -0.342 0.000 0.874 161 A CB 0.456 19.247 19.000 -0.347 0.000 1.451 161 A HN 0.686 nan 8.150 nan 0.000 0.396 162 R N 2.232 122.677 120.500 -0.091 0.000 2.526 162 R HA 0.051 4.391 4.340 -0.000 0.000 0.346 162 R C -0.559 175.710 176.300 -0.053 0.000 0.926 162 R CA 0.136 56.200 56.100 -0.059 0.000 1.147 162 R CB 0.163 30.423 30.300 -0.067 0.000 1.629 162 R HN 0.789 nan 8.270 nan 0.000 0.516 163 N N 1.779 120.438 118.700 -0.068 0.000 2.525 163 N HA 0.021 4.761 4.740 -0.000 0.000 0.271 163 N C 1.127 176.611 175.510 -0.044 0.000 1.194 163 N CA 0.153 53.106 53.050 -0.162 0.000 0.964 163 N CB 1.332 39.589 38.487 -0.384 0.000 1.126 163 N HN -0.024 nan 8.380 nan 0.000 0.452 164 V N 0.242 120.133 119.914 -0.039 0.000 4.245 164 V HA -0.110 4.010 4.120 -0.000 0.000 0.242 164 V C 2.072 178.399 176.094 0.388 0.000 0.851 164 V CA 0.970 63.356 62.300 0.143 0.000 0.871 164 V CB -1.469 30.442 31.823 0.146 0.000 1.057 164 V HN 0.864 nan 8.190 nan 0.000 0.341 165 S N -0.603 115.377 115.700 0.467 0.000 2.570 165 S HA -0.293 4.177 4.470 -0.000 0.000 0.300 165 S C 1.389 176.264 174.600 0.459 0.000 1.224 165 S CA 2.750 61.205 58.200 0.424 0.000 1.103 165 S CB -0.702 62.688 63.200 0.317 0.000 1.009 165 S HN 0.672 nan 8.310 nan 0.000 0.458 166 W N 1.377 122.729 121.300 0.087 0.000 1.428 166 W HA 0.034 4.694 4.660 -0.000 0.000 0.268 166 W C 1.666 178.264 176.519 0.132 0.000 0.795 166 W CA 0.700 58.104 57.345 0.098 0.000 0.926 166 W CB -1.342 28.179 29.460 0.103 0.000 1.034 166 W HN 0.308 nan 8.180 nan 0.000 0.533 167 V N -0.432 119.777 119.914 0.491 0.000 3.214 167 V HA 0.543 4.663 4.120 -0.000 0.000 0.306 167 V C -0.287 175.928 176.094 0.202 0.000 1.078 167 V CA -0.635 61.849 62.300 0.306 0.000 1.077 167 V CB 1.300 33.362 31.823 0.398 0.000 1.121 167 V HN 0.245 nan 8.190 nan 0.000 0.468 168 S N 0.955 116.688 115.700 0.055 0.000 2.668 168 S HA 0.540 5.010 4.470 -0.000 0.000 0.277 168 S C -0.916 173.658 174.600 -0.043 0.000 1.170 168 S CA -0.495 57.704 58.200 -0.002 0.000 0.994 168 S CB 1.300 64.423 63.200 -0.129 0.000 1.051 168 S HN 0.922 nan 8.310 nan 0.000 0.484 169 V N 5.029 124.935 119.914 -0.014 0.000 2.715 169 V HA 0.515 4.635 4.120 -0.000 0.000 0.299 169 V C -0.347 175.735 176.094 -0.021 0.000 1.054 169 V CA -0.119 62.164 62.300 -0.028 0.000 1.077 169 V CB 1.204 32.999 31.823 -0.046 0.000 0.972 169 V HN 0.748 nan 8.190 nan 0.000 0.484 170 L N 7.372 128.583 121.223 -0.019 0.000 2.639 170 L HA 0.535 4.875 4.340 -0.000 0.000 0.264 170 L C -2.517 174.350 176.870 -0.004 0.000 0.948 170 L CA -1.196 53.641 54.840 -0.006 0.000 0.912 170 L CB 2.196 44.253 42.059 -0.004 0.000 1.294 170 L HN 0.394 nan 8.230 nan 0.000 0.412 171 P HA 0.003 nan 4.420 nan 0.000 0.276 171 P C -0.163 177.139 177.300 0.003 0.000 1.264 171 P CA -0.295 62.803 63.100 -0.004 0.000 0.815 171 P CB 0.293 31.991 31.700 -0.003 0.000 1.121 172 V N -0.031 119.884 119.914 0.002 0.000 3.244 172 V HA -0.194 3.926 4.120 -0.000 0.000 0.234 172 V C 1.462 177.563 176.094 0.012 0.000 0.952 172 V CA 1.612 63.915 62.300 0.005 0.000 1.108 172 V CB -2.466 29.360 31.823 0.005 0.000 0.791 172 V HN 0.854 nan 8.190 nan 0.000 0.490 173 A N 2.839 125.668 122.820 0.014 0.000 2.732 173 A HA -0.252 4.068 4.320 -0.000 0.000 0.291 173 A C 1.632 179.232 177.584 0.026 0.000 1.440 173 A CA 1.102 53.151 52.037 0.020 0.000 0.967 173 A CB -1.524 17.489 19.000 0.021 0.000 0.946 173 A HN 1.726 nan 8.150 nan 0.000 0.580 174 G N -0.046 108.768 108.800 0.024 0.000 3.263 174 G HA2 0.411 4.371 3.960 -0.000 0.000 0.246 174 G HA3 0.411 4.371 3.960 -0.000 0.000 0.246 174 G C 0.855 175.780 174.900 0.042 0.000 0.982 174 G CA 0.737 45.856 45.100 0.032 0.000 1.897 174 G HN 1.803 nan 8.290 nan 0.000 0.624 175 V N -0.624 119.317 119.914 0.045 0.000 4.156 175 V HA 0.325 4.445 4.120 -0.000 0.000 0.266 175 V C 0.487 176.628 176.094 0.079 0.000 0.846 175 V CA 0.168 62.501 62.300 0.055 0.000 0.872 175 V CB -0.165 31.690 31.823 0.053 0.000 1.145 175 V HN 0.618 nan 8.190 nan 0.000 0.401 176 N N -3.764 114.994 118.700 0.096 0.000 7.111 176 N HA 0.032 4.772 4.740 -0.000 0.000 0.096 176 N C -0.341 175.265 175.510 0.159 0.000 0.911 176 N CA 0.344 53.474 53.050 0.134 0.000 1.266 176 N CB -0.036 38.538 38.487 0.144 0.000 1.288 176 N HN 0.569 nan 8.380 nan 0.000 1.263 177 V N 2.447 122.465 119.914 0.173 0.000 2.311 177 V HA -0.364 3.756 4.120 -0.000 0.000 0.259 177 V C 1.883 178.102 176.094 0.209 0.000 1.086 177 V CA 2.533 64.939 62.300 0.176 0.000 1.078 177 V CB -1.167 30.775 31.823 0.198 0.000 0.668 177 V HN 0.768 nan 8.190 nan 0.000 0.452 178 Y N 1.543 121.891 120.300 0.080 0.000 2.118 178 Y HA -0.214 4.336 4.550 -0.000 0.000 0.260 178 Y C 2.586 178.537 175.900 0.084 0.000 1.087 178 Y CA 1.928 60.067 58.100 0.065 0.000 1.075 178 Y CB -0.953 37.529 38.460 0.036 0.000 0.995 178 Y HN 0.250 nan 8.280 nan 0.000 0.475 179 D N 0.580 121.022 120.400 0.070 0.000 2.157 179 D HA -0.297 4.343 4.640 -0.000 0.000 0.191 179 D C 2.366 178.713 176.300 0.078 0.000 1.004 179 D CA 2.078 56.098 54.000 0.033 0.000 0.854 179 D CB -0.727 40.142 40.800 0.114 0.000 0.936 179 D HN 0.575 nan 8.370 nan 0.000 0.446 180 I N 0.295 120.905 120.570 0.067 0.000 2.127 180 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 180 I C 2.081 178.228 176.117 0.050 0.000 1.075 180 I CA 1.230 62.563 61.300 0.055 0.000 1.334 180 I CB 0.023 38.057 38.000 0.057 0.000 1.040 180 I HN -0.029 nan 8.210 nan 0.000 0.405 181 L N 1.234 122.479 121.223 0.037 0.000 2.552 181 L HA -0.030 4.310 4.340 -0.000 0.000 0.227 181 L C 2.321 179.172 176.870 -0.031 0.000 1.146 181 L CA 1.171 56.021 54.840 0.017 0.000 0.858 181 L CB -1.045 41.034 42.059 0.034 0.000 0.969 181 L HN 0.216 nan 8.230 nan 0.000 0.451 182 R N -1.209 119.246 120.500 -0.075 0.000 2.078 182 R HA -0.087 4.253 4.340 -0.000 0.000 0.224 182 R C 0.682 176.907 176.300 -0.124 0.000 1.149 182 R CA 1.104 57.082 56.100 -0.204 0.000 0.916 182 R CB -0.238 29.858 30.300 -0.339 0.000 0.821 182 R HN 0.388 nan 8.270 nan 0.000 0.434 183 H N 0.245 119.255 119.070 -0.101 0.000 2.174 183 H HA 0.084 4.640 4.556 -0.000 0.000 0.336 183 H C 0.562 175.864 175.328 -0.044 0.000 1.810 183 H CA 0.191 56.205 56.048 -0.055 0.000 1.416 183 H CB 0.217 29.966 29.762 -0.022 0.000 1.688 183 H HN 0.244 nan 8.280 nan 0.000 0.576 184 D N -0.123 120.353 120.400 0.127 0.000 2.562 184 D HA 0.094 4.734 4.640 -0.000 0.000 0.271 184 D C 0.327 176.652 176.300 0.040 0.000 1.198 184 D CA -0.231 53.795 54.000 0.044 0.000 1.071 184 D CB 0.284 41.086 40.800 0.004 0.000 1.011 184 D HN 0.206 nan 8.370 nan 0.000 0.327 185 R N 0.821 121.330 120.500 0.016 0.000 2.619 185 R HA 0.066 4.406 4.340 -0.000 0.000 0.268 185 R C -0.013 176.300 176.300 0.022 0.000 0.990 185 R CA -0.070 56.037 56.100 0.011 0.000 1.092 185 R CB -0.604 29.692 30.300 -0.006 0.000 0.935 185 R HN 0.254 nan 8.270 nan 0.000 0.415 186 L N 1.858 123.094 121.223 0.022 0.000 2.334 186 L HA 0.359 4.699 4.340 -0.000 0.000 0.276 186 L C -0.558 176.335 176.870 0.039 0.000 1.014 186 L CA -0.498 54.354 54.840 0.021 0.000 0.815 186 L CB 2.151 44.223 42.059 0.021 0.000 1.268 186 L HN 0.291 nan 8.230 nan 0.000 0.428 187 V N 7.122 127.068 119.914 0.053 0.000 2.217 187 V HA 0.181 4.301 4.120 -0.000 0.000 0.264 187 V C 1.417 177.557 176.094 0.078 0.000 1.107 187 V CA -0.181 62.173 62.300 0.090 0.000 0.913 187 V CB 0.134 32.046 31.823 0.148 0.000 1.153 187 V HN 0.863 nan 8.190 nan 0.000 0.469 188 I N 0.509 121.116 120.570 0.063 0.000 2.185 188 I HA -0.241 3.929 4.170 -0.000 0.000 0.246 188 I C 1.972 178.124 176.117 0.058 0.000 1.088 188 I CA 1.431 62.762 61.300 0.052 0.000 1.347 188 I CB -0.318 37.709 38.000 0.046 0.000 1.041 188 I HN 0.686 nan 8.210 nan 0.000 0.415 189 D N 1.136 121.583 120.400 0.078 0.000 4.187 189 D HA -0.340 4.300 4.640 -0.000 0.000 0.175 189 D C 0.718 177.050 176.300 0.054 0.000 0.709 189 D CA 2.122 56.170 54.000 0.079 0.000 1.055 189 D CB -0.793 40.051 40.800 0.073 0.000 0.477 189 D HN 0.384 nan 8.370 nan 0.000 0.438 190 A N 0.959 123.802 122.820 0.038 0.000 2.522 190 A HA 0.290 4.610 4.320 -0.000 0.000 0.275 190 A C 1.387 178.988 177.584 0.028 0.000 1.058 190 A CA 1.675 53.728 52.037 0.027 0.000 0.880 190 A CB -0.524 18.487 19.000 0.018 0.000 0.946 190 A HN 0.860 nan 8.150 nan 0.000 0.526 191 A N 2.824 125.662 122.820 0.029 0.000 2.276 191 A HA 0.281 4.601 4.320 -0.000 0.000 0.205 191 A C 1.923 179.519 177.584 0.021 0.000 1.234 191 A CA 1.413 53.466 52.037 0.027 0.000 0.797 191 A CB -0.780 18.236 19.000 0.026 0.000 0.769 191 A HN 1.591 nan 8.150 nan 0.000 0.491 192 A N 0.243 123.075 122.820 0.019 0.000 1.904 192 A HA -0.074 4.246 4.320 -0.000 0.000 0.207 192 A C 1.992 179.586 177.584 0.016 0.000 1.231 192 A CA 1.412 53.458 52.037 0.016 0.000 0.655 192 A CB -0.994 18.014 19.000 0.014 0.000 0.875 192 A HN 0.763 nan 8.150 nan 0.000 0.478 193 L N -0.226 121.007 121.223 0.018 0.000 2.127 193 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 193 L C 1.300 178.182 176.870 0.020 0.000 1.089 193 L CA 1.502 56.353 54.840 0.019 0.000 0.757 193 L CB -0.178 41.894 42.059 0.021 0.000 0.899 193 L HN 0.636 nan 8.230 nan 0.000 0.434 194 E N 1.874 122.087 120.200 0.022 0.000 2.029 194 E HA 0.265 4.615 4.350 -0.000 0.000 0.276 194 E C -0.288 176.324 176.600 0.020 0.000 1.163 194 E CA 0.148 56.562 56.400 0.023 0.000 0.909 194 E CB -0.089 29.627 29.700 0.027 0.000 1.046 194 E HN 0.322 nan 8.360 nan 0.000 0.406 195 I N 0.907 121.488 120.570 0.018 0.000 7.806 195 I HA -0.222 3.948 4.170 -0.000 0.000 0.126 195 I C -1.324 174.801 176.117 0.013 0.000 1.846 195 I CA -0.343 60.966 61.300 0.015 0.000 2.037 195 I CB -1.407 36.603 38.000 0.016 0.000 3.716 195 I HN 0.413 nan 8.210 nan 0.000 0.169 196 V N 3.183 123.103 119.914 0.011 0.000 3.081 196 V HA -0.031 4.089 4.120 -0.000 0.000 0.445 196 V C -0.213 175.886 176.094 0.009 0.000 0.682 196 V CA 1.066 63.372 62.300 0.010 0.000 1.978 196 V CB -0.215 31.613 31.823 0.009 0.000 2.459 196 V HN 1.246 nan 8.190 nan 0.000 0.491 197 E N 3.537 123.742 120.200 0.008 0.000 2.433 197 E HA 0.680 5.030 4.350 -0.000 0.000 0.278 197 E C -0.235 176.368 176.600 0.006 0.000 0.976 197 E CA -0.138 56.266 56.400 0.007 0.000 0.793 197 E CB 2.226 31.930 29.700 0.008 0.000 1.311 197 E HN 0.753 nan 8.360 nan 0.000 0.460 198 E N 0.000 120.203 120.200 0.005 0.000 2.725 198 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 198 E CA 0.000 56.402 56.400 0.003 0.000 0.976 198 E CB 0.000 29.701 29.700 0.002 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440