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 2blv_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.104 176.117 -0.022 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 16 I CB 0.000 37.963 38.000 -0.061 0.000 1.214 17 V N 4.215 124.130 119.914 0.002 0.000 2.439 17 V HA 0.683 4.793 4.120 -0.016 0.000 0.282 17 V C 1.157 177.256 176.094 0.008 0.000 1.039 17 V CA 0.569 62.868 62.300 -0.003 0.000 0.913 17 V CB 1.243 33.069 31.823 0.006 0.000 0.983 17 V HN 1.146 nan 8.190 nan 0.000 0.460 18 G N 3.530 112.328 108.800 -0.003 0.000 2.147 18 G HA2 -0.147 3.803 3.960 -0.016 0.000 0.244 18 G HA3 -0.147 3.803 3.960 -0.016 0.000 0.244 18 G C 0.469 175.382 174.900 0.022 0.000 1.005 18 G CA 0.222 45.319 45.100 -0.004 0.000 0.713 18 G HN 1.283 nan 8.290 nan 0.000 0.515 19 G N -0.682 108.136 108.800 0.030 0.000 2.641 19 G HA2 0.858 4.809 3.960 -0.016 0.000 0.239 19 G HA3 0.858 4.809 3.960 -0.016 0.000 0.239 19 G C -0.329 174.650 174.900 0.131 0.000 1.402 19 G CA -0.343 44.798 45.100 0.069 0.000 1.046 19 G HN 1.346 nan 8.290 nan 0.000 0.565 20 Y N -3.065 117.214 120.300 -0.035 0.000 2.581 20 Y HA 0.673 5.213 4.550 -0.016 0.000 0.345 20 Y C -0.203 175.670 175.900 -0.046 0.000 1.036 20 Y CA -1.456 56.623 58.100 -0.035 0.000 1.042 20 Y CB 0.600 39.042 38.460 -0.029 0.000 1.289 20 Y HN 0.401 nan 8.280 nan 0.000 0.471 21 T N 1.944 116.522 114.554 0.040 0.000 2.817 21 T HA 0.069 4.409 4.350 -0.016 0.000 0.295 21 T C 0.846 175.517 174.700 -0.048 0.000 0.958 21 T CA -0.150 61.920 62.100 -0.049 0.000 1.157 21 T CB 0.171 69.049 68.868 0.017 0.000 0.898 21 T HN 0.933 nan 8.240 nan 0.000 0.536 22 c N 2.774 121.248 118.600 -0.210 0.000 2.429 22 c HA 0.330 4.890 4.570 -0.016 0.000 0.277 22 c C 1.703 175.790 174.090 -0.005 0.000 1.262 22 c CA 0.457 56.684 56.329 -0.169 0.000 1.733 22 c CB -1.639 40.722 42.510 -0.248 0.000 2.010 22 c HN 1.252 nan 8.230 nan 0.000 0.483 23 G N -0.611 108.176 108.800 -0.021 0.000 2.784 23 G HA2 0.395 4.345 3.960 -0.016 0.000 0.686 23 G HA3 0.395 4.345 3.960 -0.016 0.000 0.686 23 G C -0.497 174.395 174.900 -0.014 0.000 1.156 23 G CA -0.488 44.614 45.100 0.004 0.000 0.757 23 G HN 1.029 nan 8.290 nan 0.000 0.642 24 A N 2.214 125.037 122.820 0.005 0.000 2.524 24 A HA 0.534 4.844 4.320 -0.016 0.000 0.250 24 A C 1.463 179.048 177.584 0.002 0.000 1.078 24 A CA 0.985 53.030 52.037 0.013 0.000 0.761 24 A CB -0.158 18.858 19.000 0.027 0.000 1.012 24 A HN 2.010 nan 8.150 nan 0.000 0.500 25 N N 0.966 119.663 118.700 -0.004 0.000 2.741 25 N HA -0.194 4.536 4.740 -0.016 0.000 0.251 25 N C 0.866 176.355 175.510 -0.036 0.000 1.112 25 N CA 1.632 54.673 53.050 -0.015 0.000 0.750 25 N CB -1.828 36.662 38.487 0.006 0.000 1.119 25 N HN 1.071 nan 8.380 nan 0.000 0.561 26 T N -3.826 110.697 114.554 -0.052 0.000 3.113 26 T HA 0.234 4.574 4.350 -0.016 0.000 0.256 26 T C 0.765 175.407 174.700 -0.097 0.000 1.131 26 T CA 0.412 62.484 62.100 -0.046 0.000 1.074 26 T CB 0.370 69.225 68.868 -0.021 0.000 0.944 26 T HN 0.036 nan 8.240 nan 0.000 0.516 27 V N 3.510 123.302 119.914 -0.203 0.000 2.320 27 V HA 0.315 4.425 4.120 -0.016 0.000 0.257 27 V C -1.747 174.019 176.094 -0.547 0.000 0.996 27 V CA -1.574 60.456 62.300 -0.449 0.000 0.928 27 V CB 1.248 32.780 31.823 -0.485 0.000 1.169 27 V HN 0.181 nan 8.190 nan 0.000 0.475 28 P HA -0.089 nan 4.420 nan 0.000 0.233 28 P C 0.988 178.248 177.300 -0.067 0.000 1.167 28 P CA 0.887 63.911 63.100 -0.127 0.000 0.770 28 P CB 0.104 31.807 31.700 0.004 0.000 0.837 29 Y N -1.162 119.164 120.300 0.043 0.000 2.511 29 Y HA 0.356 4.897 4.550 -0.015 0.000 0.279 29 Y C 1.165 177.104 175.900 0.065 0.000 1.157 29 Y CA -1.010 57.122 58.100 0.053 0.000 1.300 29 Y CB -1.289 37.198 38.460 0.045 0.000 1.052 29 Y HN -0.153 nan 8.280 nan 0.000 0.529 30 Q N 2.720 122.376 119.800 -0.242 0.000 2.297 30 Q HA 0.385 4.715 4.340 -0.016 0.000 0.267 30 Q C -0.511 175.569 176.000 0.134 0.000 1.006 30 Q CA -0.419 55.354 55.803 -0.049 0.000 0.896 30 Q CB 1.305 29.904 28.738 -0.230 0.000 1.186 30 Q HN 0.355 nan 8.270 nan 0.000 0.392 31 V N 1.745 121.784 119.914 0.208 0.000 2.815 31 V HA 0.806 4.916 4.120 -0.016 0.000 0.314 31 V C -0.844 175.429 176.094 0.298 0.000 1.064 31 V CA -0.540 61.888 62.300 0.214 0.000 0.952 31 V CB 2.127 34.020 31.823 0.117 0.000 1.020 31 V HN 0.783 nan 8.190 nan 0.000 0.439 32 S N 4.499 120.277 115.700 0.130 0.000 2.437 32 S HA 0.667 5.127 4.470 -0.016 0.000 0.305 32 S C -0.631 173.864 174.600 -0.174 0.000 1.109 32 S CA -0.762 57.432 58.200 -0.010 0.000 1.099 32 S CB 0.483 63.467 63.200 -0.360 0.000 1.004 32 S HN 0.798 nan 8.310 nan 0.000 0.475 33 L N 4.910 125.908 121.223 -0.374 0.000 2.276 33 L HA 0.488 4.818 4.340 -0.016 0.000 0.286 33 L C 0.418 176.871 176.870 -0.696 0.000 1.061 33 L CA -0.553 53.938 54.840 -0.582 0.000 0.807 33 L CB 0.891 42.418 42.059 -0.885 0.000 1.177 33 L HN 0.720 nan 8.230 nan 0.000 0.429 38 G N 0.528 109.060 108.800 -0.447 0.000 2.195 38 G HA2 -0.066 3.884 3.960 -0.016 0.000 0.224 38 G HA3 -0.066 3.884 3.960 -0.016 0.000 0.224 38 G C -0.211 174.631 174.900 -0.096 0.000 0.990 38 G CA 0.605 45.568 45.100 -0.227 0.000 0.639 38 G HN 1.961 nan 8.290 nan 0.000 0.514 39 Y N -2.415 117.858 120.300 -0.045 0.000 2.638 39 Y HA 0.669 5.210 4.550 -0.016 0.000 0.334 39 Y C -0.419 175.484 175.900 0.005 0.000 1.182 39 Y CA -1.432 56.648 58.100 -0.033 0.000 1.102 39 Y CB 0.034 38.477 38.460 -0.028 0.000 1.343 39 Y HN 0.452 nan 8.280 nan 0.000 0.463 40 H N 2.665 121.739 119.070 0.006 0.000 2.964 40 H HA 0.286 4.832 4.556 -0.016 0.000 0.328 40 H C -0.019 175.406 175.328 0.161 0.000 1.030 40 H CA 0.693 56.690 56.048 -0.085 0.000 1.445 40 H CB 0.525 30.171 29.762 -0.192 0.000 1.449 40 H HN 0.677 nan 8.280 nan 0.000 0.581 41 F N 0.875 120.427 119.950 -0.662 0.000 2.876 41 F HA 0.435 4.952 4.527 -0.017 0.000 0.344 41 F C -0.570 174.977 175.800 -0.423 0.000 1.029 41 F CA -0.724 57.058 58.000 -0.363 0.000 1.154 41 F CB 0.028 38.997 39.000 -0.052 0.000 1.040 41 F HN 0.476 nan 8.300 nan 0.000 0.576 42 c N 0.709 118.618 118.600 -1.151 0.000 3.307 42 c HA 0.734 5.294 4.570 -0.016 0.000 0.333 42 c C 0.687 174.596 174.090 -0.302 0.000 1.291 42 c CA -0.622 55.397 56.329 -0.516 0.000 1.273 42 c CB 1.113 43.371 42.510 -0.420 0.000 1.580 42 c HN 0.710 nan 8.230 nan 0.000 0.481 43 G N 0.136 108.959 108.800 0.038 0.000 2.557 43 G HA2 0.765 4.715 3.960 -0.016 0.000 0.292 43 G HA3 0.765 4.715 3.960 -0.016 0.000 0.292 43 G C -0.117 174.812 174.900 0.048 0.000 1.237 43 G CA 0.328 45.522 45.100 0.157 0.000 0.978 43 G HN 1.446 nan 8.290 nan 0.000 0.498 44 G N -1.963 106.900 108.800 0.106 0.000 2.550 44 G HA2 0.523 4.473 3.960 -0.016 0.000 0.293 44 G HA3 0.523 4.473 3.960 -0.016 0.000 0.293 44 G C -1.394 173.596 174.900 0.151 0.000 1.402 44 G CA -0.317 44.840 45.100 0.096 0.000 0.784 44 G HN 0.873 nan 8.290 nan 0.000 0.482 45 S N -0.530 115.265 115.700 0.158 0.000 2.594 45 S HA 0.493 4.953 4.470 -0.016 0.000 0.296 45 S C -0.808 173.899 174.600 0.180 0.000 1.124 45 S CA -0.477 57.849 58.200 0.211 0.000 1.011 45 S CB 1.672 64.984 63.200 0.186 0.000 1.016 45 S HN 0.728 nan 8.310 nan 0.000 0.485 46 L N 5.006 126.351 121.223 0.203 0.000 2.361 46 L HA 0.427 4.757 4.340 -0.016 0.000 0.278 46 L C 0.606 177.565 176.870 0.148 0.000 1.113 46 L CA 0.322 55.263 54.840 0.168 0.000 0.849 46 L CB 0.115 42.271 42.059 0.161 0.000 1.155 46 L HN 0.819 nan 8.230 nan 0.000 0.452 47 I N 0.951 121.604 120.570 0.138 0.000 4.181 47 I HA 0.435 4.595 4.170 -0.016 0.000 0.331 47 I C -0.041 176.134 176.117 0.098 0.000 1.312 47 I CA -0.180 61.179 61.300 0.097 0.000 1.146 47 I CB 0.032 38.075 38.000 0.072 0.000 1.074 47 I HN 0.670 nan 8.210 nan 0.000 0.402 48 N N 0.029 118.814 118.700 0.141 0.000 3.308 48 N HA 0.107 4.838 4.740 -0.016 0.000 0.276 48 N C 0.425 176.016 175.510 0.135 0.000 1.533 48 N CA -0.024 53.104 53.050 0.130 0.000 0.878 48 N CB 0.497 39.063 38.487 0.132 0.000 1.566 48 N HN -0.091 nan 8.380 nan 0.000 0.546 49 S N -1.582 114.184 115.700 0.109 0.000 2.469 49 S HA -0.107 4.353 4.470 -0.016 0.000 0.238 49 S C 0.475 175.106 174.600 0.052 0.000 0.998 49 S CA 0.976 59.221 58.200 0.075 0.000 0.957 49 S CB -0.511 62.722 63.200 0.055 0.000 0.764 49 S HN 0.607 nan 8.310 nan 0.000 0.514 50 Q N -1.096 118.749 119.800 0.075 0.000 2.127 50 Q HA 0.270 4.600 4.340 -0.016 0.000 0.222 50 Q C -1.360 174.483 176.000 -0.262 0.000 0.794 50 Q CA -0.164 55.583 55.803 -0.094 0.000 1.010 50 Q CB 0.641 29.286 28.738 -0.155 0.000 1.170 50 Q HN 0.618 nan 8.270 nan 0.000 0.479 51 W N 0.526 121.829 121.300 0.006 0.000 2.883 51 W HA 0.522 5.179 4.660 -0.005 0.000 0.335 51 W C -0.718 175.811 176.519 0.017 0.000 1.083 51 W CA -0.598 56.748 57.345 0.001 0.000 1.233 51 W CB 1.553 31.001 29.460 -0.020 0.000 1.412 51 W HN -0.339 nan 8.180 nan 0.000 0.490 52 V N 3.543 123.618 119.914 0.269 0.000 2.628 52 V HA 0.604 4.714 4.120 -0.016 0.000 0.306 52 V C -0.522 175.692 176.094 0.200 0.000 1.045 52 V CA -1.110 61.303 62.300 0.187 0.000 0.905 52 V CB 1.796 33.686 31.823 0.111 0.000 0.997 52 V HN 0.287 nan 8.190 nan 0.000 0.436 53 V N 2.976 122.984 119.914 0.157 0.000 2.459 53 V HA 0.791 4.901 4.120 -0.016 0.000 0.295 53 V C 0.083 176.242 176.094 0.109 0.000 1.029 53 V CA -0.132 62.253 62.300 0.142 0.000 0.874 53 V CB 1.441 33.341 31.823 0.130 0.000 0.985 53 V HN 0.913 nan 8.190 nan 0.000 0.438 54 S N 2.235 117.988 115.700 0.089 0.000 2.903 54 S HA 0.883 5.343 4.470 -0.016 0.000 0.314 54 S C -0.499 174.101 174.600 -0.001 0.000 1.177 54 S CA 0.051 58.274 58.200 0.039 0.000 0.859 54 S CB 1.779 64.987 63.200 0.015 0.000 1.265 54 S HN 1.253 nan 8.310 nan 0.000 0.584 55 A N 0.666 123.443 122.820 -0.071 0.000 2.327 55 A HA 0.717 5.027 4.320 -0.016 0.000 0.283 55 A C 1.194 178.662 177.584 -0.192 0.000 1.127 55 A CA 0.170 52.123 52.037 -0.139 0.000 0.810 55 A CB 0.305 19.162 19.000 -0.240 0.000 1.066 55 A HN 1.320 nan 8.150 nan 0.000 0.492 56 A N 1.239 123.882 122.820 -0.296 0.000 1.978 56 A HA -0.180 4.131 4.320 -0.016 0.000 0.220 56 A C 1.762 179.126 177.584 -0.366 0.000 1.170 56 A CA 1.822 53.565 52.037 -0.491 0.000 0.636 56 A CB -0.988 17.277 19.000 -1.225 0.000 0.810 56 A HN 1.097 nan 8.150 nan 0.000 0.448 57 H N -2.117 116.813 119.070 -0.233 0.000 2.559 57 H HA -0.013 4.533 4.556 -0.016 0.000 0.273 57 H C 1.272 176.662 175.328 0.103 0.000 1.000 57 H CA 1.211 57.284 56.048 0.042 0.000 1.195 57 H CB -0.565 29.287 29.762 0.150 0.000 1.368 57 H HN 0.410 nan 8.280 nan 0.000 0.592 58 c N 1.134 119.628 118.600 -0.178 0.000 2.626 58 c HA 0.055 4.615 4.570 -0.016 0.000 0.266 58 c C 0.869 175.041 174.090 0.137 0.000 1.317 58 c CA -0.683 55.658 56.329 0.020 0.000 1.716 58 c CB -2.245 40.246 42.510 -0.030 0.000 1.819 58 c HN 0.573 nan 8.230 nan 0.000 0.578 59 Y N 4.160 124.471 120.300 0.019 0.000 2.712 59 Y HA 0.307 4.847 4.550 -0.017 0.000 0.333 59 Y C 0.451 176.348 175.900 -0.005 0.000 1.225 59 Y CA 0.468 58.583 58.100 0.025 0.000 1.499 59 Y CB 0.050 38.516 38.460 0.010 0.000 1.288 59 Y HN 0.507 nan 8.280 nan 0.000 0.575 60 K N 2.607 122.337 120.400 -1.116 0.000 2.607 60 K HA 0.563 4.873 4.320 -0.016 0.000 0.287 60 K C -1.273 174.800 176.600 -0.879 0.000 0.996 60 K CA -0.694 54.926 56.287 -1.111 0.000 0.876 60 K CB 0.689 32.799 32.500 -0.650 0.000 1.496 60 K HN 0.590 nan 8.250 nan 0.000 0.415 61 S N -0.510 114.865 115.700 -0.542 0.000 2.632 61 S HA 0.546 5.007 4.470 -0.016 0.000 0.267 61 S C 0.928 175.408 174.600 -0.201 0.000 1.276 61 S CA 0.159 58.214 58.200 -0.242 0.000 0.998 61 S CB 0.667 63.806 63.200 -0.102 0.000 0.953 61 S HN 1.698 nan 8.310 nan 0.000 0.547 62 G N 0.560 109.286 108.800 -0.124 0.000 2.225 62 G HA2 -0.205 3.745 3.960 -0.016 0.000 0.264 62 G HA3 -0.205 3.745 3.960 -0.016 0.000 0.264 62 G C -0.165 174.665 174.900 -0.117 0.000 1.060 62 G CA 0.049 45.081 45.100 -0.114 0.000 0.833 62 G HN 0.801 nan 8.290 nan 0.000 0.498 63 I N 0.111 120.631 120.570 -0.084 0.000 2.441 63 I HA 0.274 4.434 4.170 -0.016 0.000 0.287 63 I C 0.724 176.803 176.117 -0.065 0.000 1.049 63 I CA -0.143 61.136 61.300 -0.035 0.000 1.381 63 I CB 1.469 39.480 38.000 0.019 0.000 1.409 63 I HN 0.272 nan 8.210 nan 0.000 0.523 64 Q N 5.705 125.450 119.800 -0.093 0.000 2.322 64 Q HA 0.424 4.754 4.340 -0.016 0.000 0.265 64 Q C -1.403 174.517 176.000 -0.133 0.000 0.985 64 Q CA -0.708 55.025 55.803 -0.117 0.000 0.849 64 Q CB 1.974 30.611 28.738 -0.169 0.000 1.274 64 Q HN 0.484 nan 8.270 nan 0.000 0.449 65 V N 5.083 124.945 119.914 -0.087 0.000 2.461 65 V HA 0.355 4.466 4.120 -0.016 0.000 0.275 65 V C -0.031 176.042 176.094 -0.035 0.000 1.047 65 V CA -0.192 62.068 62.300 -0.067 0.000 0.955 65 V CB 1.119 32.925 31.823 -0.029 0.000 0.988 65 V HN 0.716 nan 8.190 nan 0.000 0.471 66 R N 5.170 125.639 120.500 -0.052 0.000 2.337 66 R HA 0.621 4.951 4.340 -0.016 0.000 0.319 66 R C -1.196 175.164 176.300 0.100 0.000 0.954 66 R CA -0.580 55.544 56.100 0.040 0.000 0.840 66 R CB 1.306 31.507 30.300 -0.164 0.000 1.164 66 R HN 0.513 nan 8.270 nan 0.000 0.472 70 E N 0.540 120.844 120.200 0.173 0.000 2.331 70 E HA 0.376 4.716 4.350 -0.016 0.000 0.272 70 E C 0.079 176.863 176.600 0.306 0.000 1.036 70 E CA -0.173 56.350 56.400 0.205 0.000 0.864 70 E CB 2.540 32.311 29.700 0.120 0.000 1.035 70 E HN 0.218 nan 8.360 nan 0.000 0.408 71 D N 0.988 121.533 120.400 0.243 0.000 3.061 71 D HA -0.059 4.571 4.640 -0.016 0.000 0.243 71 D C -0.020 176.479 176.300 0.331 0.000 1.572 71 D CA -0.119 54.046 54.000 0.276 0.000 1.269 71 D CB 0.221 41.101 40.800 0.133 0.000 1.023 71 D HN 0.228 nan 8.370 nan 0.000 0.280 72 N N 1.152 119.957 118.700 0.175 0.000 2.416 72 N HA 0.041 4.771 4.740 -0.016 0.000 0.265 72 N C 1.141 176.665 175.510 0.024 0.000 1.195 72 N CA 0.007 53.131 53.050 0.123 0.000 0.943 72 N CB 0.509 39.042 38.487 0.078 0.000 1.115 72 N HN 0.426 nan 8.380 nan 0.000 0.481 73 I N 0.355 120.855 120.570 -0.116 0.000 3.176 73 I HA 0.052 4.212 4.170 -0.016 0.000 0.275 73 I C 0.563 176.598 176.117 -0.135 0.000 1.298 73 I CA 0.531 61.660 61.300 -0.285 0.000 1.445 73 I CB -0.084 37.498 38.000 -0.696 0.000 1.075 73 I HN 0.197 nan 8.210 nan 0.000 0.482 74 N N 0.729 119.397 118.700 -0.053 0.000 2.205 74 N HA 0.263 4.993 4.740 -0.016 0.000 0.201 74 N C -0.411 175.108 175.510 0.014 0.000 1.128 74 N CA 0.276 53.317 53.050 -0.016 0.000 0.867 74 N CB 1.689 40.174 38.487 -0.003 0.000 0.996 74 N HN 0.175 nan 8.380 nan 0.000 0.503 75 V N 1.083 121.012 119.914 0.026 0.000 2.686 75 V HA 0.321 4.431 4.120 -0.016 0.000 0.306 75 V C -0.033 176.088 176.094 0.045 0.000 1.065 75 V CA -0.912 61.409 62.300 0.034 0.000 0.894 75 V CB 2.699 34.541 31.823 0.031 0.000 1.004 75 V HN -0.294 nan 8.190 nan 0.000 0.424 76 V N 4.232 124.170 119.914 0.040 0.000 2.415 76 V HA 0.204 4.314 4.120 -0.016 0.000 0.267 76 V C 0.939 177.034 176.094 0.002 0.000 1.042 76 V CA 0.295 62.606 62.300 0.020 0.000 1.000 76 V CB 0.633 32.453 31.823 -0.004 0.000 1.015 76 V HN 1.035 nan 8.190 nan 0.000 0.478 77 E N 3.357 123.558 120.200 0.001 0.000 2.473 77 E HA 0.294 4.634 4.350 -0.016 0.000 0.204 77 E C 1.560 178.152 176.600 -0.012 0.000 0.994 77 E CA 0.631 57.032 56.400 0.003 0.000 0.945 77 E CB 0.899 30.611 29.700 0.022 0.000 0.990 77 E HN 1.011 nan 8.360 nan 0.000 0.493 78 G N 1.358 110.137 108.800 -0.035 0.000 2.260 78 G HA2 -0.162 3.788 3.960 -0.016 0.000 0.179 78 G HA3 -0.162 3.788 3.960 -0.016 0.000 0.179 78 G C 0.563 175.434 174.900 -0.049 0.000 1.002 78 G CA -0.208 44.865 45.100 -0.046 0.000 0.677 78 G HN 0.109 nan 8.290 nan 0.000 0.486 79 N N 0.721 119.398 118.700 -0.039 0.000 2.177 79 N HA 0.187 4.917 4.740 -0.016 0.000 0.218 79 N C 0.036 175.521 175.510 -0.042 0.000 1.182 79 N CA 0.112 53.144 53.050 -0.030 0.000 0.882 79 N CB 0.812 39.297 38.487 -0.003 0.000 1.052 79 N HN 0.515 nan 8.380 nan 0.000 0.519 80 E N 1.123 121.267 120.200 -0.092 0.000 2.383 80 E HA 0.163 4.503 4.350 -0.016 0.000 0.264 80 E C -0.162 176.331 176.600 -0.179 0.000 1.050 80 E CA 0.402 56.728 56.400 -0.124 0.000 0.896 80 E CB 0.804 30.322 29.700 -0.304 0.000 0.982 80 E HN 0.066 nan 8.360 nan 0.000 0.424 81 Q N 1.606 121.367 119.800 -0.065 0.000 2.292 81 Q HA 0.389 4.719 4.340 -0.016 0.000 0.270 81 Q C -1.255 174.850 176.000 0.175 0.000 1.024 81 Q CA -0.645 55.133 55.803 -0.042 0.000 0.768 81 Q CB 1.320 30.061 28.738 0.006 0.000 1.250 81 Q HN 0.355 nan 8.270 nan 0.000 0.447 82 F N 3.336 123.267 119.950 -0.032 0.000 2.388 82 F HA 0.553 5.070 4.527 -0.017 0.000 0.358 82 F C -0.047 175.728 175.800 -0.042 0.000 1.122 82 F CA -1.278 56.696 58.000 -0.042 0.000 1.056 82 F CB 0.705 39.677 39.000 -0.046 0.000 1.155 82 F HN 0.344 nan 8.300 nan 0.000 0.461 83 I N 2.156 122.802 120.570 0.126 0.000 2.512 83 I HA 0.222 4.382 4.170 -0.016 0.000 0.287 83 I C -0.148 175.966 176.117 -0.005 0.000 1.069 83 I CA -0.539 60.787 61.300 0.042 0.000 1.056 83 I CB 2.048 40.057 38.000 0.015 0.000 1.229 83 I HN 0.322 nan 8.210 nan 0.000 0.429 84 S N 3.865 119.554 115.700 -0.019 0.000 2.572 84 S HA 0.393 4.853 4.470 -0.016 0.000 0.279 84 S C 0.447 175.011 174.600 -0.061 0.000 1.341 84 S CA -0.620 57.554 58.200 -0.044 0.000 1.043 84 S CB 1.058 64.234 63.200 -0.040 0.000 0.887 84 S HN 0.688 nan 8.310 nan 0.000 0.516 85 A N 2.107 124.887 122.820 -0.066 0.000 2.440 85 A HA 0.379 4.689 4.320 -0.016 0.000 0.251 85 A C 1.281 178.816 177.584 -0.081 0.000 1.089 85 A CA -0.175 51.813 52.037 -0.082 0.000 0.779 85 A CB 0.109 19.074 19.000 -0.058 0.000 1.022 85 A HN 0.922 nan 8.150 nan 0.000 0.492 86 S N 1.196 116.827 115.700 -0.114 0.000 2.470 86 S HA 0.193 4.654 4.470 -0.016 0.000 0.222 86 S C 0.531 175.091 174.600 -0.067 0.000 1.024 86 S CA 0.710 58.854 58.200 -0.093 0.000 0.931 86 S CB -0.040 63.089 63.200 -0.119 0.000 0.791 86 S HN 0.819 nan 8.310 nan 0.000 0.513 87 K N 0.187 120.539 120.400 -0.080 0.000 2.562 87 K HA 0.506 4.816 4.320 -0.016 0.000 0.267 87 K C -1.871 174.744 176.600 0.026 0.000 0.938 87 K CA -0.361 55.918 56.287 -0.014 0.000 0.840 87 K CB 1.923 34.414 32.500 -0.014 0.000 1.390 87 K HN 0.106 nan 8.250 nan 0.000 0.428 88 S N 2.757 118.526 115.700 0.115 0.000 2.513 88 S HA 0.624 5.085 4.470 -0.016 0.000 0.299 88 S C -0.781 173.937 174.600 0.196 0.000 1.087 88 S CA -0.712 57.599 58.200 0.186 0.000 1.012 88 S CB 0.931 64.292 63.200 0.268 0.000 1.044 88 S HN 0.469 nan 8.310 nan 0.000 0.485 89 I N 2.495 123.205 120.570 0.233 0.000 2.493 89 I HA 0.283 4.443 4.170 -0.016 0.000 0.279 89 I C -0.654 175.627 176.117 0.274 0.000 1.045 89 I CA -0.696 60.744 61.300 0.233 0.000 1.106 89 I CB 1.530 39.682 38.000 0.254 0.000 1.216 89 I HN 0.256 nan 8.210 nan 0.000 0.459 90 V N 5.094 125.098 119.914 0.150 0.000 2.715 90 V HA 0.035 4.145 4.120 -0.016 0.000 0.299 90 V C 0.824 176.994 176.094 0.128 0.000 1.054 90 V CA -0.234 62.122 62.300 0.092 0.000 1.077 90 V CB 0.739 32.536 31.823 -0.044 0.000 0.972 90 V HN 0.608 nan 8.190 nan 0.000 0.484 91 H N 7.855 126.872 119.070 -0.089 0.000 3.064 91 H HA 0.003 4.549 4.556 -0.015 0.000 0.329 91 H C -1.396 173.840 175.328 -0.153 0.000 1.020 91 H CA -0.819 54.993 56.048 -0.392 0.000 1.402 91 H CB 1.504 30.900 29.762 -0.609 0.000 1.379 91 H HN 0.422 nan 8.280 nan 0.000 0.594 92 P HA -0.091 nan 4.420 nan 0.000 0.219 92 P C 0.591 177.889 177.300 -0.002 0.000 1.146 92 P CA 0.980 63.961 63.100 -0.198 0.000 0.808 92 P CB 0.409 31.963 31.700 -0.244 0.000 0.779 93 S N -1.916 113.916 115.700 0.219 0.000 2.602 93 S HA 0.101 4.561 4.470 -0.016 0.000 0.240 93 S C 0.174 174.889 174.600 0.191 0.000 0.992 93 S CA -0.614 57.708 58.200 0.202 0.000 0.971 93 S CB -0.794 62.524 63.200 0.197 0.000 0.855 93 S HN 0.090 nan 8.310 nan 0.000 0.481 94 Y N 3.998 124.347 120.300 0.082 0.000 2.717 94 Y HA 0.189 4.729 4.550 -0.017 0.000 0.330 94 Y C 0.155 176.049 175.900 -0.009 0.000 1.217 94 Y CA -0.351 57.753 58.100 0.006 0.000 1.506 94 Y CB 0.182 38.646 38.460 0.007 0.000 1.268 94 Y HN 0.095 nan 8.280 nan 0.000 0.561 95 N N 3.769 122.128 118.700 -0.569 0.000 2.479 95 N HA 0.074 4.804 4.740 -0.016 0.000 0.261 95 N C 0.183 175.160 175.510 -0.888 0.000 0.979 95 N CA 0.269 52.962 53.050 -0.595 0.000 0.930 95 N CB 1.362 39.682 38.487 -0.277 0.000 1.172 95 N HN 0.766 nan 8.380 nan 0.000 0.499 96 S N 3.060 118.206 115.700 -0.924 0.000 2.481 96 S HA -0.026 4.434 4.470 -0.016 0.000 0.231 96 S C 1.142 175.560 174.600 -0.304 0.000 0.996 96 S CA 0.453 58.294 58.200 -0.598 0.000 0.942 96 S CB 0.060 63.101 63.200 -0.264 0.000 0.768 96 S HN 0.492 nan 8.310 nan 0.000 0.520 97 N N 2.171 120.701 118.700 -0.283 0.000 2.207 97 N HA -0.035 4.695 4.740 -0.016 0.000 0.182 97 N C 1.950 177.300 175.510 -0.267 0.000 1.020 97 N CA 2.043 54.959 53.050 -0.224 0.000 0.858 97 N CB -0.761 37.620 38.487 -0.175 0.000 0.991 97 N HN 0.807 nan 8.380 nan 0.000 0.427 98 T N -1.553 112.837 114.554 -0.272 0.000 3.037 98 T HA 0.253 4.594 4.350 -0.016 0.000 0.251 98 T C 1.071 175.567 174.700 -0.341 0.000 1.079 98 T CA -0.070 61.856 62.100 -0.289 0.000 1.067 98 T CB 0.070 68.825 68.868 -0.188 0.000 0.948 98 T HN 0.182 nan 8.240 nan 0.000 0.496 99 L N -0.048 121.014 121.223 -0.269 0.000 4.429 99 L HA -0.175 4.155 4.340 -0.016 0.000 0.422 99 L C 0.155 177.052 176.870 0.045 0.000 1.149 99 L CA 0.137 54.925 54.840 -0.086 0.000 0.972 99 L CB -2.463 39.477 42.059 -0.199 0.000 2.059 99 L HN 0.373 nan 8.230 nan 0.000 0.870 100 N N 2.248 120.935 118.700 -0.020 0.000 2.492 100 N HA 0.087 4.817 4.740 -0.016 0.000 0.262 100 N C 0.705 176.270 175.510 0.092 0.000 1.202 100 N CA 0.726 53.800 53.050 0.040 0.000 0.926 100 N CB 0.257 38.741 38.487 -0.005 0.000 1.078 100 N HN 0.255 nan 8.380 nan 0.000 0.454 101 N N 1.079 119.824 118.700 0.076 0.000 2.756 101 N HA -0.220 4.510 4.740 -0.016 0.000 0.248 101 N C -1.306 174.181 175.510 -0.039 0.000 1.062 101 N CA 0.413 53.411 53.050 -0.086 0.000 0.696 101 N CB -1.114 37.230 38.487 -0.238 0.000 0.946 101 N HN 0.646 nan 8.380 nan 0.000 0.548 102 D N 1.342 121.757 120.400 0.024 0.000 2.551 102 D HA 0.438 5.068 4.640 -0.016 0.000 0.223 102 D C 0.023 176.224 176.300 -0.165 0.000 1.144 102 D CA 0.060 54.063 54.000 0.005 0.000 1.025 102 D CB -0.194 40.725 40.800 0.198 0.000 1.085 102 D HN 0.511 nan 8.370 nan 0.000 0.506 103 I N 1.751 122.152 120.570 -0.281 0.000 2.827 103 I HA 0.439 4.599 4.170 -0.016 0.000 0.298 103 I C -1.883 174.193 176.117 -0.068 0.000 1.235 103 I CA -0.884 60.288 61.300 -0.213 0.000 1.021 103 I CB 1.808 39.554 38.000 -0.423 0.000 1.259 103 I HN 0.131 nan 8.210 nan 0.000 0.427 104 M N 7.521 127.175 119.600 0.091 0.000 2.413 104 M HA 0.511 4.981 4.480 -0.016 0.000 0.287 104 M C -2.262 174.193 176.300 0.259 0.000 1.186 104 M CA -0.568 54.853 55.300 0.202 0.000 0.927 104 M CB 2.181 34.840 32.600 0.098 0.000 1.715 104 M HN 0.512 nan 8.290 nan 0.000 0.478 105 L N 5.023 126.433 121.223 0.313 0.000 2.322 105 L HA 0.651 4.981 4.340 -0.016 0.000 0.279 105 L C -1.032 176.041 176.870 0.337 0.000 1.036 105 L CA -0.664 54.354 54.840 0.297 0.000 0.807 105 L CB 1.948 44.113 42.059 0.176 0.000 1.226 105 L HN 0.658 nan 8.230 nan 0.000 0.433 106 I N 2.974 123.729 120.570 0.310 0.000 2.466 106 I HA 0.335 4.495 4.170 -0.016 0.000 0.289 106 I C -0.387 175.671 176.117 -0.098 0.000 1.026 106 I CA -0.608 60.763 61.300 0.118 0.000 1.078 106 I CB 2.039 40.080 38.000 0.069 0.000 1.249 106 I HN 0.497 nan 8.210 nan 0.000 0.429 107 K N 6.757 126.878 120.400 -0.466 0.000 2.156 107 K HA 0.589 4.899 4.320 -0.016 0.000 0.271 107 K C -0.962 175.349 176.600 -0.483 0.000 0.995 107 K CA -0.585 55.114 56.287 -0.981 0.000 0.890 107 K CB 1.137 32.819 32.500 -1.362 0.000 1.073 107 K HN 0.549 nan 8.250 nan 0.000 0.454 108 L N 4.732 125.699 121.223 -0.426 0.000 2.371 108 L HA 0.192 4.522 4.340 -0.016 0.000 0.272 108 L C 1.339 178.086 176.870 -0.206 0.000 1.124 108 L CA -0.265 54.437 54.840 -0.230 0.000 0.816 108 L CB 1.026 42.990 42.059 -0.158 0.000 1.129 108 L HN 0.723 nan 8.230 nan 0.000 0.448 109 K N 0.797 121.118 120.400 -0.132 0.000 2.209 109 K HA -0.071 4.239 4.320 -0.016 0.000 0.204 109 K C 0.445 176.996 176.600 -0.081 0.000 1.048 109 K CA 0.943 57.170 56.287 -0.100 0.000 0.940 109 K CB 0.080 32.540 32.500 -0.066 0.000 0.729 109 K HN 0.758 nan 8.250 nan 0.000 0.451 110 S N -0.968 114.688 115.700 -0.072 0.000 2.564 110 S HA 0.638 5.098 4.470 -0.016 0.000 0.274 110 S C -0.779 173.791 174.600 -0.050 0.000 1.124 110 S CA -1.218 56.952 58.200 -0.051 0.000 0.869 110 S CB 2.048 65.229 63.200 -0.031 0.000 1.105 110 S HN 0.105 nan 8.310 nan 0.000 0.472 111 A N 1.370 124.170 122.820 -0.033 0.000 2.440 111 A HA 0.681 4.992 4.320 -0.016 0.000 0.251 111 A C 0.806 178.386 177.584 -0.006 0.000 1.089 111 A CA -0.054 51.971 52.037 -0.019 0.000 0.779 111 A CB -0.582 18.417 19.000 -0.002 0.000 1.022 111 A HN 1.690 nan 8.150 nan 0.000 0.492 112 A N 2.182 125.005 122.820 0.004 0.000 2.425 112 A HA 0.474 4.784 4.320 -0.016 0.000 0.242 112 A C 0.820 178.414 177.584 0.017 0.000 1.077 112 A CA 0.435 52.481 52.037 0.015 0.000 0.781 112 A CB 0.070 19.088 19.000 0.030 0.000 1.020 112 A HN 1.381 nan 8.150 nan 0.000 0.494 113 S N 1.675 117.383 115.700 0.013 0.000 2.411 113 S HA 0.476 4.936 4.470 -0.016 0.000 0.294 113 S C -0.329 174.283 174.600 0.020 0.000 1.115 113 S CA -0.551 57.657 58.200 0.012 0.000 1.071 113 S CB -0.757 62.444 63.200 0.003 0.000 0.967 113 S HN 0.477 nan 8.310 nan 0.000 0.488 114 L N 6.603 127.842 121.223 0.025 0.000 2.292 114 L HA 0.582 4.912 4.340 -0.016 0.000 0.284 114 L C 0.508 177.394 176.870 0.027 0.000 1.065 114 L CA -0.533 54.327 54.840 0.033 0.000 0.806 114 L CB 0.619 42.703 42.059 0.040 0.000 1.175 114 L HN 0.716 nan 8.230 nan 0.000 0.431 115 N N 0.784 119.501 118.700 0.028 0.000 3.439 115 N HA 0.186 4.916 4.740 -0.016 0.000 0.313 115 N C 0.001 175.528 175.510 0.029 0.000 1.598 115 N CA -0.749 52.316 53.050 0.024 0.000 0.830 115 N CB 1.131 39.627 38.487 0.016 0.000 1.849 115 N HN 0.268 nan 8.380 nan 0.000 0.598 116 S N 0.129 115.844 115.700 0.025 0.000 2.453 116 S HA 0.007 4.467 4.470 -0.016 0.000 0.231 116 S C 1.473 176.090 174.600 0.028 0.000 1.005 116 S CA 0.963 59.181 58.200 0.029 0.000 0.949 116 S CB -0.144 63.071 63.200 0.024 0.000 0.774 116 S HN 0.314 nan 8.310 nan 0.000 0.510 117 R N 0.202 120.716 120.500 0.022 0.000 2.280 117 R HA 0.192 4.522 4.340 -0.016 0.000 0.195 117 R C -0.489 175.824 176.300 0.023 0.000 0.935 117 R CA 0.347 56.457 56.100 0.017 0.000 1.033 117 R CB 0.480 30.788 30.300 0.014 0.000 0.964 117 R HN 0.123 nan 8.270 nan 0.000 0.489 118 V N 0.925 120.859 119.914 0.034 0.000 2.447 118 V HA 0.656 4.766 4.120 -0.016 0.000 0.292 118 V C -0.819 175.312 176.094 0.063 0.000 1.021 118 V CA -0.804 61.524 62.300 0.047 0.000 0.850 118 V CB 1.503 33.351 31.823 0.043 0.000 1.005 118 V HN 0.176 nan 8.190 nan 0.000 0.426 119 A N 3.370 126.245 122.820 0.091 0.000 2.574 119 A HA 0.879 5.189 4.320 -0.016 0.000 0.297 119 A C -0.164 177.512 177.584 0.154 0.000 1.062 119 A CA -0.354 51.749 52.037 0.109 0.000 0.686 119 A CB 1.936 21.002 19.000 0.111 0.000 1.285 119 A HN 1.012 nan 8.150 nan 0.000 0.403 120 S N 0.480 116.254 115.700 0.123 0.000 2.603 120 S HA 0.617 5.078 4.470 -0.016 0.000 0.268 120 S C -0.070 174.588 174.600 0.096 0.000 1.317 120 S CA -0.237 58.036 58.200 0.121 0.000 1.012 120 S CB 0.839 64.090 63.200 0.085 0.000 0.926 120 S HN 1.299 nan 8.310 nan 0.000 0.539 121 I N 1.276 121.862 120.570 0.027 0.000 2.412 121 I HA 0.413 4.573 4.170 -0.016 0.000 0.296 121 I C 0.005 176.070 176.117 -0.086 0.000 0.987 121 I CA -0.107 61.108 61.300 -0.141 0.000 1.180 121 I CB 1.712 39.402 38.000 -0.515 0.000 1.340 121 I HN 0.781 nan 8.210 nan 0.000 0.455 122 S N 6.687 122.337 115.700 -0.083 0.000 2.562 122 S HA 0.370 4.830 4.470 -0.016 0.000 0.281 122 S C -0.012 174.559 174.600 -0.050 0.000 1.333 122 S CA -0.435 57.735 58.200 -0.049 0.000 1.052 122 S CB 0.195 63.371 63.200 -0.041 0.000 0.884 122 S HN 0.464 nan 8.310 nan 0.000 0.506 123 L N 4.264 125.474 121.223 -0.023 0.000 2.436 123 L HA 0.340 4.671 4.340 -0.016 0.000 0.265 123 L C -1.905 174.960 176.870 -0.008 0.000 1.168 123 L CA -2.001 52.835 54.840 -0.006 0.000 0.815 123 L CB 0.104 42.168 42.059 0.009 0.000 1.109 123 L HN 0.379 nan 8.230 nan 0.000 0.462 124 P HA 0.145 nan 4.420 nan 0.000 0.275 124 P C -0.517 176.781 177.300 -0.003 0.000 1.228 124 P CA -0.315 62.782 63.100 -0.006 0.000 0.786 124 P CB 0.787 32.486 31.700 -0.001 0.000 0.927 128 c N 2.218 120.793 118.600 -0.043 0.000 2.652 128 c HA 0.780 5.340 4.570 -0.016 0.000 0.412 128 c C 1.564 175.595 174.090 -0.098 0.000 1.294 128 c CA 0.347 56.636 56.329 -0.066 0.000 2.127 128 c CB -0.352 42.122 42.510 -0.060 0.000 2.691 128 c HN 1.111 nan 8.230 nan 0.000 0.615 129 A N 3.130 125.857 122.820 -0.155 0.000 2.287 129 A HA 0.639 4.949 4.320 -0.016 0.000 0.273 129 A C 0.353 177.824 177.584 -0.188 0.000 1.091 129 A CA -0.081 51.851 52.037 -0.176 0.000 0.817 129 A CB 0.303 19.166 19.000 -0.228 0.000 1.069 129 A HN 0.885 nan 8.150 nan 0.000 0.492 133 G N 0.668 109.427 108.800 -0.068 0.000 2.234 133 G HA2 -0.096 3.854 3.960 -0.016 0.000 0.235 133 G HA3 -0.096 3.854 3.960 -0.016 0.000 0.235 133 G C 0.517 175.380 174.900 -0.062 0.000 0.997 133 G CA 0.546 45.612 45.100 -0.058 0.000 0.623 133 G HN 1.722 nan 8.290 nan 0.000 0.514 134 T N 2.212 116.719 114.554 -0.078 0.000 2.853 134 T HA 0.396 4.736 4.350 -0.016 0.000 0.298 134 T C 0.361 175.018 174.700 -0.071 0.000 0.978 134 T CA 0.422 62.477 62.100 -0.075 0.000 1.152 134 T CB 1.418 70.226 68.868 -0.099 0.000 0.914 134 T HN 0.476 nan 8.240 nan 0.000 0.539 135 Q N 2.465 122.238 119.800 -0.045 0.000 2.288 135 Q HA 0.314 4.645 4.340 -0.016 0.000 0.258 135 Q C -0.947 175.039 176.000 -0.022 0.000 0.957 135 Q CA -0.423 55.364 55.803 -0.028 0.000 0.919 135 Q CB 0.341 29.079 28.738 0.001 0.000 1.185 135 Q HN 0.757 nan 8.270 nan 0.000 0.408 136 c N 3.163 121.750 118.600 -0.020 0.000 2.771 136 c HA 0.630 5.190 4.570 -0.016 0.000 0.333 136 c C -0.732 173.369 174.090 0.020 0.000 1.267 136 c CA -0.953 55.367 56.329 -0.014 0.000 1.721 136 c CB 1.209 43.692 42.510 -0.046 0.000 2.222 136 c HN 0.855 nan 8.230 nan 0.000 0.485 137 L N 2.203 123.446 121.223 0.033 0.000 2.305 137 L HA 0.698 5.028 4.340 -0.016 0.000 0.284 137 L C -0.812 176.080 176.870 0.036 0.000 1.013 137 L CA 0.034 54.910 54.840 0.059 0.000 0.819 137 L CB 0.342 42.459 42.059 0.096 0.000 1.227 137 L HN 0.564 nan 8.230 nan 0.000 0.417 138 I N 4.211 124.788 120.570 0.011 0.000 2.441 138 I HA 0.647 4.807 4.170 -0.016 0.000 0.295 138 I C -0.273 175.821 176.117 -0.038 0.000 0.994 138 I CA -0.374 60.925 61.300 -0.001 0.000 1.144 138 I CB 1.932 39.931 38.000 -0.001 0.000 1.314 138 I HN 0.728 nan 8.210 nan 0.000 0.445 139 S N 3.246 118.916 115.700 -0.049 0.000 2.579 139 S HA 1.002 5.463 4.470 -0.016 0.000 0.272 139 S C -0.548 173.948 174.600 -0.175 0.000 1.141 139 S CA -0.712 57.386 58.200 -0.170 0.000 0.843 139 S CB 2.486 65.543 63.200 -0.239 0.000 1.122 139 S HN 1.141 nan 8.310 nan 0.000 0.468 140 G N -0.250 108.356 108.800 -0.324 0.000 2.313 140 G HA2 0.383 4.333 3.960 -0.016 0.000 0.296 140 G HA3 0.383 4.333 3.960 -0.016 0.000 0.296 140 G C -1.394 173.287 174.900 -0.365 0.000 1.356 140 G CA -0.790 44.141 45.100 -0.281 0.000 0.833 140 G HN 0.644 nan 8.290 nan 0.000 0.552 141 W N 1.145 122.403 121.300 -0.071 0.000 3.102 141 W HA 0.393 5.042 4.660 -0.018 0.000 0.401 141 W C 1.056 177.599 176.519 0.040 0.000 1.070 141 W CA -0.043 57.218 57.345 -0.141 0.000 1.921 141 W CB 0.840 29.997 29.460 -0.504 0.000 1.118 141 W HN 0.794 nan 8.180 nan 0.000 0.647 142 G N 1.112 110.073 108.800 0.268 0.000 2.588 142 G HA2 -0.042 3.908 3.960 -0.016 0.000 0.278 142 G HA3 -0.042 3.908 3.960 -0.016 0.000 0.278 142 G C -0.006 174.920 174.900 0.043 0.000 1.307 142 G CA -0.444 44.838 45.100 0.303 0.000 1.016 142 G HN -0.068 nan 8.290 nan 0.000 0.503 143 N N -0.775 117.804 118.700 -0.201 0.000 2.356 143 N HA -0.012 4.718 4.740 -0.016 0.000 0.252 143 N C 1.490 176.860 175.510 -0.234 0.000 1.241 143 N CA 0.787 53.495 53.050 -0.571 0.000 0.861 143 N CB 0.949 39.151 38.487 -0.474 0.000 1.075 143 N HN 0.472 nan 8.380 nan 0.000 0.461 144 T N -0.574 113.848 114.554 -0.221 0.000 3.069 144 T HA 0.223 4.564 4.350 -0.016 0.000 0.252 144 T C 0.275 174.926 174.700 -0.082 0.000 1.053 144 T CA 0.150 62.184 62.100 -0.109 0.000 0.964 144 T CB 0.043 68.864 68.868 -0.079 0.000 1.005 144 T HN 0.339 nan 8.240 nan 0.000 0.532 145 K N 1.382 121.722 120.400 -0.100 0.000 2.207 145 K HA 0.455 4.765 4.320 -0.016 0.000 0.255 145 K C 0.735 177.313 176.600 -0.037 0.000 0.941 145 K CA -0.276 55.977 56.287 -0.057 0.000 0.825 145 K CB 1.952 34.419 32.500 -0.055 0.000 1.119 145 K HN 0.150 nan 8.250 nan 0.000 0.430 146 S N -0.003 115.689 115.700 -0.015 0.000 2.446 146 S HA 0.022 4.482 4.470 -0.016 0.000 0.225 146 S C 0.599 175.203 174.600 0.007 0.000 1.016 146 S CA 0.080 58.281 58.200 0.002 0.000 0.943 146 S CB 0.231 63.437 63.200 0.010 0.000 0.786 146 S HN 0.337 nan 8.310 nan 0.000 0.508 147 S N 1.070 116.772 115.700 0.002 0.000 2.552 147 S HA 0.720 5.180 4.470 -0.016 0.000 0.314 147 S C 0.356 174.958 174.600 0.004 0.000 1.099 147 S CA -0.229 57.975 58.200 0.007 0.000 1.070 147 S CB 1.094 64.299 63.200 0.008 0.000 0.998 147 S HN 1.033 nan 8.310 nan 0.000 0.474 148 G N 2.719 111.526 108.800 0.011 0.000 2.632 148 G HA2 -0.116 3.834 3.960 -0.016 0.000 0.224 148 G HA3 -0.116 3.834 3.960 -0.016 0.000 0.224 148 G C -0.690 174.209 174.900 -0.001 0.000 1.341 148 G CA -0.435 44.673 45.100 0.013 0.000 0.880 148 G HN 0.861 nan 8.290 nan 0.000 0.566 149 T N -0.096 114.458 114.554 0.001 0.000 2.991 149 T HA 0.666 5.006 4.350 -0.016 0.000 0.303 149 T C -0.690 173.991 174.700 -0.032 0.000 1.015 149 T CA 0.419 62.505 62.100 -0.022 0.000 1.007 149 T CB 1.675 70.611 68.868 0.112 0.000 1.034 149 T HN 1.535 nan 8.240 nan 0.000 0.446 150 S N 2.416 118.015 115.700 -0.170 0.000 2.649 150 S HA 0.600 5.060 4.470 -0.016 0.000 0.274 150 S C -1.860 172.594 174.600 -0.243 0.000 1.176 150 S CA -0.602 57.545 58.200 -0.088 0.000 0.988 150 S CB 0.521 63.693 63.200 -0.048 0.000 1.071 150 S HN 0.552 nan 8.310 nan 0.000 0.478 151 Y N 4.956 125.288 120.300 0.053 0.000 2.335 151 Y HA 0.407 4.947 4.550 -0.017 0.000 0.339 151 Y C -1.228 174.711 175.900 0.066 0.000 0.987 151 Y CA -1.699 56.442 58.100 0.069 0.000 1.140 151 Y CB 1.423 39.931 38.460 0.080 0.000 1.173 151 Y HN 0.532 nan 8.280 nan 0.000 0.486 152 P HA -0.035 nan 4.420 nan 0.000 0.236 152 P C -0.222 177.165 177.300 0.145 0.000 1.177 152 P CA 0.889 64.059 63.100 0.117 0.000 0.773 152 P CB 0.668 32.408 31.700 0.066 0.000 0.878 153 D N -1.595 118.920 120.400 0.190 0.000 3.821 153 D HA -0.163 4.467 4.640 -0.016 0.000 0.204 153 D C 0.824 177.294 176.300 0.284 0.000 1.303 153 D CA 1.893 55.991 54.000 0.165 0.000 2.340 153 D CB -1.863 38.993 40.800 0.094 0.000 1.233 153 D HN 0.315 nan 8.370 nan 0.000 0.420 154 V N -0.448 119.607 119.914 0.236 0.000 2.837 154 V HA 0.648 4.758 4.120 -0.016 0.000 0.310 154 V C 0.469 176.598 176.094 0.058 0.000 1.059 154 V CA -1.098 61.337 62.300 0.226 0.000 1.004 154 V CB 1.765 33.645 31.823 0.096 0.000 1.045 154 V HN 0.214 nan 8.190 nan 0.000 0.465 155 L N 3.347 124.481 121.223 -0.148 0.000 2.416 155 L HA 0.422 4.753 4.340 -0.016 0.000 0.272 155 L C 0.175 176.771 176.870 -0.456 0.000 1.161 155 L CA 0.615 55.028 54.840 -0.713 0.000 0.845 155 L CB 0.022 41.618 42.059 -0.773 0.000 1.119 155 L HN 0.754 nan 8.230 nan 0.000 0.464 156 K N 4.003 124.113 120.400 -0.483 0.000 2.208 156 K HA 0.549 4.859 4.320 -0.016 0.000 0.247 156 K C -1.105 175.236 176.600 -0.432 0.000 0.953 156 K CA -0.419 55.645 56.287 -0.372 0.000 0.837 156 K CB 1.715 34.070 32.500 -0.241 0.000 1.131 156 K HN 0.597 nan 8.250 nan 0.000 0.431 157 c N 1.577 119.832 118.600 -0.575 0.000 2.707 157 c HA 0.683 5.243 4.570 -0.016 0.000 0.313 157 c C -1.097 172.702 174.090 -0.485 0.000 1.209 157 c CA -0.793 55.151 56.329 -0.642 0.000 1.635 157 c CB 1.440 43.313 42.510 -1.063 0.000 2.206 157 c HN 0.750 nan 8.230 nan 0.000 0.485 158 L N 2.668 123.802 121.223 -0.147 0.000 2.505 158 L HA 0.506 4.836 4.340 -0.016 0.000 0.266 158 L C -0.931 176.042 176.870 0.170 0.000 0.954 158 L CA -0.169 54.726 54.840 0.092 0.000 0.852 158 L CB 1.154 43.265 42.059 0.086 0.000 1.282 158 L HN 0.621 nan 8.230 nan 0.000 0.403 159 K N 3.966 124.525 120.400 0.266 0.000 2.227 159 K HA 0.863 5.173 4.320 -0.016 0.000 0.280 159 K C -0.843 175.896 176.600 0.232 0.000 1.041 159 K CA -0.293 56.115 56.287 0.201 0.000 0.905 159 K CB 1.526 34.133 32.500 0.179 0.000 1.068 159 K HN 0.729 nan 8.250 nan 0.000 0.470 160 A N 4.273 127.168 122.820 0.124 0.000 2.574 160 A HA 0.585 4.895 4.320 -0.016 0.000 0.297 160 A C -2.841 174.680 177.584 -0.104 0.000 1.062 160 A CA -1.481 50.562 52.037 0.010 0.000 0.686 160 A CB 1.630 20.638 19.000 0.014 0.000 1.285 160 A HN 0.435 nan 8.150 nan 0.000 0.403 161 P HA 0.496 nan 4.420 nan 0.000 0.284 161 P C -0.507 176.717 177.300 -0.127 0.000 1.258 161 P CA -0.326 62.679 63.100 -0.158 0.000 0.824 161 P CB 0.868 32.466 31.700 -0.170 0.000 1.038 162 I N 2.204 122.722 120.570 -0.087 0.000 2.648 162 I HA 0.050 4.210 4.170 -0.016 0.000 0.284 162 I C 0.893 176.992 176.117 -0.031 0.000 1.153 162 I CA -0.004 61.271 61.300 -0.041 0.000 1.426 162 I CB -0.031 37.866 38.000 -0.172 0.000 1.381 162 I HN 0.127 nan 8.210 nan 0.000 0.571 163 L N 5.234 126.476 121.223 0.032 0.000 2.375 163 L HA 0.313 4.643 4.340 -0.016 0.000 0.268 163 L C 0.681 177.570 176.870 0.033 0.000 1.058 163 L CA -0.668 54.183 54.840 0.018 0.000 0.803 163 L CB 1.457 43.537 42.059 0.035 0.000 1.212 163 L HN 0.695 nan 8.230 nan 0.000 0.451 164 S N -0.963 114.747 115.700 0.017 0.000 2.563 164 S HA -0.086 4.374 4.470 -0.016 0.000 0.284 164 S C 0.633 175.261 174.600 0.046 0.000 1.331 164 S CA -0.295 57.917 58.200 0.020 0.000 1.047 164 S CB 0.886 64.093 63.200 0.012 0.000 0.859 164 S HN 0.766 nan 8.310 nan 0.000 0.514 165 D N 2.036 122.464 120.400 0.047 0.000 2.123 165 D HA -0.177 4.453 4.640 -0.016 0.000 0.196 165 D C 2.169 178.504 176.300 0.058 0.000 0.992 165 D CA 2.064 56.102 54.000 0.064 0.000 0.833 165 D CB -0.338 40.494 40.800 0.054 0.000 0.954 165 D HN 0.707 nan 8.370 nan 0.000 0.455 166 S N -1.098 114.626 115.700 0.041 0.000 2.368 166 S HA -0.133 4.327 4.470 -0.016 0.000 0.224 166 S C 2.185 176.807 174.600 0.036 0.000 1.029 166 S CA 1.286 59.507 58.200 0.036 0.000 0.988 166 S CB -0.551 62.663 63.200 0.024 0.000 0.838 166 S HN 0.142 nan 8.310 nan 0.000 0.462 167 S N 0.790 116.509 115.700 0.032 0.000 2.368 167 S HA -0.134 4.327 4.470 -0.016 0.000 0.225 167 S C 2.179 176.803 174.600 0.040 0.000 1.030 167 S CA 1.094 59.310 58.200 0.026 0.000 0.999 167 S CB -1.032 62.179 63.200 0.019 0.000 0.844 167 S HN 0.763 nan 8.310 nan 0.000 0.459 168 c N 2.118 120.761 118.600 0.071 0.000 2.432 168 c HA -0.050 4.510 4.570 -0.016 0.000 0.277 168 c C 2.507 176.685 174.090 0.148 0.000 1.249 168 c CA 0.985 57.385 56.329 0.117 0.000 1.725 168 c CB -1.108 41.477 42.510 0.126 0.000 2.028 168 c HN 0.539 nan 8.230 nan 0.000 0.477 169 K N 0.281 120.750 120.400 0.115 0.000 2.097 169 K HA -0.126 4.184 4.320 -0.016 0.000 0.205 169 K C 2.402 179.056 176.600 0.090 0.000 1.050 169 K CA 1.549 57.907 56.287 0.119 0.000 0.938 169 K CB -0.365 32.189 32.500 0.089 0.000 0.718 169 K HN 0.525 nan 8.250 nan 0.000 0.442 170 S N 0.801 116.531 115.700 0.050 0.000 2.368 170 S HA -0.161 4.299 4.470 -0.016 0.000 0.225 170 S C 2.080 176.667 174.600 -0.021 0.000 1.030 170 S CA 1.290 59.500 58.200 0.017 0.000 0.999 170 S CB -0.182 63.020 63.200 0.004 0.000 0.844 170 S HN 0.374 nan 8.310 nan 0.000 0.459 171 A N -0.509 122.274 122.820 -0.062 0.000 1.930 171 A HA 0.103 4.414 4.320 -0.016 0.000 0.217 171 A C 0.464 177.813 177.584 -0.391 0.000 1.175 171 A CA 0.974 52.854 52.037 -0.262 0.000 0.627 171 A CB -0.399 18.389 19.000 -0.354 0.000 0.815 171 A HN 0.660 nan 8.150 nan 0.000 0.443 172 Y N -0.482 119.855 120.300 0.061 0.000 2.584 172 Y HA 0.338 4.878 4.550 -0.016 0.000 0.358 172 Y C -2.716 173.249 175.900 0.109 0.000 1.028 172 Y CA -3.335 54.835 58.100 0.117 0.000 1.148 172 Y CB 0.445 39.018 38.460 0.188 0.000 1.126 172 Y HN 0.095 nan 8.280 nan 0.000 0.658 173 P HA 0.086 nan 4.420 nan 0.000 0.264 173 P C 1.057 178.434 177.300 0.127 0.000 1.193 173 P CA 1.408 64.581 63.100 0.122 0.000 0.763 173 P CB 0.833 32.577 31.700 0.073 0.000 0.810 174 G N 2.927 111.789 108.800 0.103 0.000 2.162 174 G HA2 -0.316 3.634 3.960 -0.016 0.000 0.260 174 G HA3 -0.316 3.634 3.960 -0.016 0.000 0.260 174 G C 0.663 175.611 174.900 0.080 0.000 0.976 174 G CA 0.387 45.531 45.100 0.075 0.000 0.655 174 G HN 0.578 nan 8.290 nan 0.000 0.533 175 Q N -1.017 118.868 119.800 0.143 0.000 2.245 175 Q HA 0.363 4.693 4.340 -0.016 0.000 0.250 175 Q C 0.611 176.739 176.000 0.213 0.000 0.830 175 Q CA -0.143 55.748 55.803 0.147 0.000 0.950 175 Q CB 1.103 29.979 28.738 0.230 0.000 1.124 175 Q HN 0.486 nan 8.270 nan 0.000 0.502 176 I N 2.799 123.495 120.570 0.210 0.000 2.304 176 I HA 0.154 4.314 4.170 -0.016 0.000 0.291 176 I C 0.800 176.996 176.117 0.133 0.000 1.018 176 I CA 0.058 61.474 61.300 0.194 0.000 1.260 176 I CB 0.516 38.618 38.000 0.170 0.000 1.390 176 I HN 0.080 nan 8.210 nan 0.000 0.475 177 T N 1.656 116.286 114.554 0.127 0.000 2.862 177 T HA 0.207 4.547 4.350 -0.016 0.000 0.276 177 T C 1.303 176.058 174.700 0.092 0.000 0.974 177 T CA -0.166 61.988 62.100 0.090 0.000 0.966 177 T CB 1.170 70.082 68.868 0.075 0.000 1.072 177 T HN 0.585 nan 8.240 nan 0.000 0.538 178 S N 0.263 116.002 115.700 0.066 0.000 2.547 178 S HA -0.066 4.395 4.470 -0.016 0.000 0.235 178 S C 1.011 175.655 174.600 0.072 0.000 0.980 178 S CA 0.266 58.501 58.200 0.058 0.000 0.941 178 S CB -0.653 62.562 63.200 0.025 0.000 0.763 178 S HN 0.716 nan 8.310 nan 0.000 0.532 179 N N 0.814 119.572 118.700 0.096 0.000 2.251 179 N HA 0.372 5.102 4.740 -0.016 0.000 0.217 179 N C -0.474 175.157 175.510 0.202 0.000 1.124 179 N CA 0.232 53.372 53.050 0.150 0.000 0.843 179 N CB 0.306 38.898 38.487 0.174 0.000 1.024 179 N HN 0.526 nan 8.380 nan 0.000 0.501 180 M N 0.327 120.033 119.600 0.177 0.000 2.518 180 M HA 0.461 4.931 4.480 -0.016 0.000 0.300 180 M C -1.255 175.167 176.300 0.204 0.000 1.175 180 M CA -1.013 54.367 55.300 0.135 0.000 0.890 180 M CB 2.536 35.202 32.600 0.111 0.000 1.710 180 M HN -0.046 nan 8.290 nan 0.000 0.453 181 F N -0.905 119.093 119.950 0.079 0.000 2.613 181 F HA 0.852 5.368 4.527 -0.018 0.000 0.314 181 F C -1.363 174.487 175.800 0.082 0.000 1.075 181 F CA -1.220 56.820 58.000 0.067 0.000 0.945 181 F CB 0.821 39.858 39.000 0.062 0.000 1.310 181 F HN 0.473 nan 8.300 nan 0.000 0.467 182 c N 2.071 120.827 118.600 0.260 0.000 2.370 182 c HA 0.911 5.471 4.570 -0.016 0.000 0.354 182 c C 0.097 174.388 174.090 0.335 0.000 1.218 182 c CA -0.103 56.336 56.329 0.184 0.000 2.154 182 c CB 0.530 43.114 42.510 0.124 0.000 2.391 182 c HN 1.030 nan 8.230 nan 0.000 0.540 183 A N 2.373 125.378 122.820 0.308 0.000 2.530 183 A HA 0.631 4.941 4.320 -0.016 0.000 0.279 183 A C -1.504 176.143 177.584 0.104 0.000 1.109 183 A CA -0.337 51.799 52.037 0.165 0.000 0.763 183 A CB 0.271 19.300 19.000 0.050 0.000 1.257 183 A HN 0.795 nan 8.150 nan 0.000 0.424 184 Y N 3.016 123.351 120.300 0.057 0.000 2.385 184 Y HA 0.323 4.863 4.550 -0.016 0.000 0.341 184 Y C 1.247 177.164 175.900 0.027 0.000 0.965 184 Y CA -0.525 57.598 58.100 0.037 0.000 1.180 184 Y CB 1.310 39.790 38.460 0.033 0.000 1.139 184 Y HN 0.654 nan 8.280 nan 0.000 0.502 185 L N 2.237 123.531 121.223 0.118 0.000 2.265 185 L HA -0.174 4.156 4.340 -0.016 0.000 0.215 185 L C 2.250 179.161 176.870 0.069 0.000 1.117 185 L CA 1.062 55.942 54.840 0.066 0.000 0.782 185 L CB -0.149 41.928 42.059 0.031 0.000 0.914 185 L HN 0.718 nan 8.230 nan 0.000 0.441 186 E N 1.265 121.525 120.200 0.099 0.000 2.347 186 E HA -0.033 4.307 4.350 -0.016 0.000 0.196 186 E C 0.874 177.505 176.600 0.053 0.000 1.008 186 E CA 0.824 57.263 56.400 0.064 0.000 0.852 186 E CB -0.116 29.620 29.700 0.059 0.000 0.783 186 E HN 0.314 nan 8.360 nan 0.000 0.505 187 G N 1.653 110.501 108.800 0.080 0.000 3.436 187 G HA2 -0.186 3.764 3.960 -0.016 0.000 0.685 187 G HA3 -0.186 3.764 3.960 -0.016 0.000 0.685 187 G C -0.754 174.167 174.900 0.035 0.000 1.039 187 G CA -0.146 44.990 45.100 0.060 0.000 0.879 187 G HN 0.220 nan 8.290 nan 0.000 0.478 188 K N 0.419 120.834 120.400 0.024 0.000 6.595 188 K HA 0.005 4.316 4.320 -0.016 0.000 0.817 188 K C -0.646 176.059 176.600 0.176 0.000 2.257 188 K CA 1.298 57.618 56.287 0.055 0.000 1.680 188 K CB -0.326 32.127 32.500 -0.078 0.000 2.220 188 K HN 1.082 nan 8.250 nan 0.000 0.275 189 D N 0.184 120.665 120.400 0.135 0.000 2.710 189 D HA 0.297 4.927 4.640 -0.016 0.000 0.276 189 D C -0.803 175.569 176.300 0.120 0.000 1.267 189 D CA 0.193 54.283 54.000 0.151 0.000 0.772 189 D CB 1.370 42.239 40.800 0.116 0.000 1.299 189 D HN 0.298 nan 8.370 nan 0.000 0.421 190 S N -0.338 115.449 115.700 0.146 0.000 2.655 190 S HA 0.736 5.197 4.470 -0.016 0.000 0.265 190 S C 0.204 174.850 174.600 0.077 0.000 1.240 190 S CA -0.371 57.899 58.200 0.117 0.000 0.986 190 S CB 1.353 64.659 63.200 0.175 0.000 0.985 190 S HN 0.728 nan 8.310 nan 0.000 0.562 191 c N -0.570 118.080 118.600 0.083 0.000 3.276 191 c HA 0.438 4.999 4.570 -0.016 0.000 0.370 191 c C -1.115 173.054 174.090 0.132 0.000 1.624 191 c CA -0.512 55.866 56.329 0.080 0.000 1.179 191 c CB 0.972 43.507 42.510 0.041 0.000 1.909 191 c HN 0.989 nan 8.230 nan 0.000 0.434 192 Q N 0.492 120.383 119.800 0.150 0.000 2.269 192 Q HA 0.342 4.673 4.340 -0.016 0.000 0.300 192 Q C 1.068 177.270 176.000 0.336 0.000 1.070 192 Q CA 2.023 57.967 55.803 0.234 0.000 0.957 192 Q CB 0.374 29.268 28.738 0.261 0.000 1.131 192 Q HN 1.804 nan 8.270 nan 0.000 0.377 193 G N 4.605 113.608 108.800 0.338 0.000 2.234 193 G HA2 -0.227 3.723 3.960 -0.016 0.000 0.235 193 G HA3 -0.227 3.723 3.960 -0.016 0.000 0.235 193 G C 0.465 175.611 174.900 0.410 0.000 0.997 193 G CA 0.297 45.648 45.100 0.420 0.000 0.623 193 G HN 0.670 nan 8.290 nan 0.000 0.514 194 D N 1.041 121.612 120.400 0.286 0.000 2.333 194 D HA 0.171 4.801 4.640 -0.016 0.000 0.208 194 D C 1.416 177.828 176.300 0.187 0.000 0.984 194 D CA 0.759 54.894 54.000 0.226 0.000 0.873 194 D CB 0.030 40.925 40.800 0.159 0.000 0.935 194 D HN 0.375 nan 8.370 nan 0.000 0.521 195 S N -0.458 115.351 115.700 0.182 0.000 2.573 195 S HA 0.257 4.717 4.470 -0.016 0.000 0.297 195 S C 1.578 176.197 174.600 0.031 0.000 1.280 195 S CA 0.873 59.152 58.200 0.132 0.000 1.061 195 S CB 0.843 64.154 63.200 0.186 0.000 0.812 195 S HN 0.485 nan 8.310 nan 0.000 0.500 196 G N 2.080 110.886 108.800 0.010 0.000 2.253 196 G HA2 -0.196 3.754 3.960 -0.016 0.000 0.251 196 G HA3 -0.196 3.754 3.960 -0.016 0.000 0.251 196 G C 0.436 175.376 174.900 0.065 0.000 0.998 196 G CA 0.032 45.128 45.100 -0.007 0.000 0.621 196 G HN 1.128 nan 8.290 nan 0.000 0.524 197 G N 0.684 109.548 108.800 0.107 0.000 2.621 197 G HA2 0.634 4.584 3.960 -0.016 0.000 0.271 197 G HA3 0.634 4.584 3.960 -0.016 0.000 0.271 197 G C -2.080 172.907 174.900 0.145 0.000 1.236 197 G CA -0.361 44.818 45.100 0.131 0.000 0.958 197 G HN 0.336 nan 8.290 nan 0.000 0.512 198 P HA 0.335 nan 4.420 nan 0.000 0.282 198 P C -0.831 176.537 177.300 0.113 0.000 1.249 198 P CA -0.404 62.793 63.100 0.162 0.000 0.806 198 P CB 1.877 33.752 31.700 0.291 0.000 0.984 199 V N 3.374 123.331 119.914 0.073 0.000 2.376 199 V HA 0.245 4.355 4.120 -0.016 0.000 0.287 199 V C 0.201 176.307 176.094 0.020 0.000 1.015 199 V CA -0.644 61.659 62.300 0.006 0.000 0.834 199 V CB 1.793 33.571 31.823 -0.075 0.000 1.001 199 V HN 0.267 nan 8.190 nan 0.000 0.428 200 V N 4.113 124.033 119.914 0.010 0.000 2.459 200 V HA 0.518 4.628 4.120 -0.016 0.000 0.295 200 V C -0.327 175.752 176.094 -0.024 0.000 1.029 200 V CA -0.312 61.967 62.300 -0.036 0.000 0.874 200 V CB 1.838 33.617 31.823 -0.074 0.000 0.985 200 V HN 0.991 nan 8.190 nan 0.000 0.438 201 c N 2.640 121.213 118.600 -0.045 0.000 2.397 201 c HA 0.522 5.083 4.570 -0.016 0.000 0.325 201 c C 0.852 174.916 174.090 -0.044 0.000 1.201 201 c CA -0.827 55.475 56.329 -0.045 0.000 1.377 201 c CB 0.540 43.006 42.510 -0.073 0.000 2.038 201 c HN 1.016 nan 8.230 nan 0.000 0.457 202 S N 1.317 117.000 115.700 -0.029 0.000 3.614 202 S HA -0.126 4.334 4.470 -0.016 0.000 0.360 202 S C 1.224 175.807 174.600 -0.029 0.000 1.023 202 S CA 1.682 59.867 58.200 -0.025 0.000 1.114 202 S CB -1.473 61.708 63.200 -0.030 0.000 0.907 202 S HN 2.463 nan 8.310 nan 0.000 0.470 203 G N -0.825 107.956 108.800 -0.033 0.000 2.148 203 G HA2 -0.323 3.627 3.960 -0.016 0.000 0.254 203 G HA3 -0.323 3.627 3.960 -0.016 0.000 0.254 203 G C -0.008 174.840 174.900 -0.087 0.000 0.981 203 G CA 0.879 45.950 45.100 -0.049 0.000 0.670 203 G HN 0.575 nan 8.290 nan 0.000 0.528 210 Q N 2.320 122.145 119.800 0.041 0.000 2.392 210 Q HA 0.502 4.832 4.340 -0.016 0.000 0.219 210 Q C 0.594 176.766 176.000 0.286 0.000 0.895 210 Q CA 0.811 56.666 55.803 0.087 0.000 0.929 210 Q CB 1.836 30.554 28.738 -0.035 0.000 1.077 210 Q HN 0.755 nan 8.270 nan 0.000 0.532 211 G N 0.242 109.215 108.800 0.287 0.000 2.672 211 G HA2 0.678 4.629 3.960 -0.016 0.000 0.292 211 G HA3 0.678 4.629 3.960 -0.016 0.000 0.292 211 G C -1.310 173.703 174.900 0.188 0.000 1.375 211 G CA -0.567 44.729 45.100 0.327 0.000 0.890 211 G HN 0.012 nan 8.290 nan 0.000 0.476 212 I N 0.738 121.416 120.570 0.180 0.000 2.466 212 I HA 0.253 4.413 4.170 -0.016 0.000 0.289 212 I C 0.025 176.277 176.117 0.225 0.000 1.026 212 I CA -1.082 60.316 61.300 0.164 0.000 1.078 212 I CB 2.346 40.405 38.000 0.098 0.000 1.249 212 I HN 0.133 nan 8.210 nan 0.000 0.429 213 V N 5.075 125.141 119.914 0.252 0.000 2.509 213 V HA -0.040 4.070 4.120 -0.016 0.000 0.297 213 V C 0.848 176.984 176.094 0.069 0.000 1.014 213 V CA 0.816 63.222 62.300 0.176 0.000 1.127 213 V CB 0.720 32.658 31.823 0.192 0.000 0.925 213 V HN 0.988 nan 8.190 nan 0.000 0.480 214 S N 5.029 120.679 115.700 -0.084 0.000 3.334 214 S HA 0.355 4.815 4.470 -0.016 0.000 0.224 214 S C -0.061 174.659 174.600 0.200 0.000 0.959 214 S CA 0.059 58.342 58.200 0.138 0.000 0.815 214 S CB 0.567 63.842 63.200 0.124 0.000 0.861 214 S HN 0.886 nan 8.310 nan 0.000 0.596 215 W N -0.066 121.083 121.300 -0.251 0.000 2.959 215 W HA 0.624 5.274 4.660 -0.018 0.000 0.358 215 W C -0.596 175.754 176.519 -0.281 0.000 1.228 215 W CA -0.498 56.703 57.345 -0.239 0.000 1.183 215 W CB 0.342 29.652 29.460 -0.250 0.000 1.467 215 W HN 0.625 nan 8.180 nan 0.000 0.578 216 G N 0.428 109.270 108.800 0.071 0.000 2.368 216 G HA2 0.444 4.394 3.960 -0.016 0.000 0.293 216 G HA3 0.444 4.394 3.960 -0.016 0.000 0.293 216 G C -1.773 173.267 174.900 0.233 0.000 1.467 216 G CA -0.664 44.403 45.100 -0.055 0.000 0.804 216 G HN 0.536 nan 8.290 nan 0.000 0.535 220 c N 1.036 119.673 118.600 0.062 0.000 3.359 220 c HA 0.803 5.363 4.570 -0.016 0.000 0.194 220 c C -0.539 173.581 174.090 0.051 0.000 1.659 220 c CA -0.689 55.673 56.329 0.055 0.000 1.338 220 c CB -0.815 41.720 42.510 0.043 0.000 2.109 220 c HN 0.606 nan 8.230 nan 0.000 0.518 221 Q N 0.271 120.100 119.800 0.049 0.000 2.896 221 Q HA 0.130 4.460 4.340 -0.016 0.000 0.241 221 Q C -1.096 174.920 176.000 0.026 0.000 0.999 221 Q CA -0.384 55.440 55.803 0.035 0.000 0.912 221 Q CB 0.940 29.700 28.738 0.036 0.000 2.012 221 Q HN 0.618 nan 8.270 nan 0.000 0.489 222 K N 1.276 121.685 120.400 0.016 0.000 2.484 222 K HA 0.026 4.336 4.320 -0.016 0.000 0.280 222 K C -0.010 176.580 176.600 -0.018 0.000 1.013 222 K CA 1.110 57.402 56.287 0.008 0.000 1.029 222 K CB -0.007 32.496 32.500 0.005 0.000 0.902 222 K HN 0.696 nan 8.250 nan 0.000 0.481 223 N N 1.848 120.533 118.700 -0.025 0.000 2.753 223 N HA -0.166 4.564 4.740 -0.016 0.000 0.251 223 N C -1.227 174.184 175.510 -0.165 0.000 1.097 223 N CA 0.701 53.706 53.050 -0.076 0.000 0.786 223 N CB -0.278 38.164 38.487 -0.075 0.000 1.137 223 N HN 0.490 nan 8.380 nan 0.000 0.566 224 K N -0.142 120.191 120.400 -0.111 0.000 2.842 224 K HA 0.279 4.590 4.320 -0.016 0.000 0.176 224 K C -2.551 174.080 176.600 0.051 0.000 1.080 224 K CA -1.210 54.994 56.287 -0.138 0.000 0.954 224 K CB 1.427 33.908 32.500 -0.032 0.000 1.203 224 K HN 0.133 nan 8.250 nan 0.000 0.611 225 P HA 0.073 nan 4.420 nan 0.000 0.275 225 P C 0.445 177.794 177.300 0.081 0.000 1.266 225 P CA -0.191 62.973 63.100 0.107 0.000 0.793 225 P CB 0.783 32.537 31.700 0.091 0.000 1.074 226 G N -0.486 108.329 108.800 0.026 0.000 2.491 226 G HA2 0.407 4.358 3.960 -0.016 0.000 0.242 226 G HA3 0.407 4.358 3.960 -0.016 0.000 0.242 226 G C -0.587 174.006 174.900 -0.511 0.000 1.266 226 G CA -0.325 44.625 45.100 -0.250 0.000 0.844 226 G HN 0.330 nan 8.290 nan 0.000 0.571 227 V N 1.974 121.253 119.914 -1.058 0.000 2.495 227 V HA 0.489 4.599 4.120 -0.016 0.000 0.298 227 V C -1.012 174.342 176.094 -1.234 0.000 1.031 227 V CA -0.685 60.924 62.300 -1.152 0.000 0.871 227 V CB 1.050 31.754 31.823 -1.866 0.000 0.988 227 V HN 0.648 nan 8.190 nan 0.000 0.432 228 Y N 0.681 120.589 120.300 -0.654 0.000 2.462 228 Y HA 0.488 5.028 4.550 -0.017 0.000 0.346 228 Y C 0.742 176.352 175.900 -0.483 0.000 0.976 228 Y CA -0.852 56.869 58.100 -0.631 0.000 1.044 228 Y CB 2.016 39.837 38.460 -1.065 0.000 1.230 228 Y HN 0.559 nan 8.280 nan 0.000 0.455 229 T N 2.693 117.215 114.554 -0.054 0.000 2.888 229 T HA 0.056 4.396 4.350 -0.016 0.000 0.301 229 T C 0.053 174.880 174.700 0.212 0.000 1.001 229 T CA -0.453 61.693 62.100 0.077 0.000 1.147 229 T CB 0.190 69.089 68.868 0.051 0.000 0.931 229 T HN 0.398 nan 8.240 nan 0.000 0.541 230 K N 3.851 124.466 120.400 0.358 0.000 2.183 230 K HA 0.222 4.532 4.320 -0.016 0.000 0.272 230 K C 0.992 177.852 176.600 0.434 0.000 1.113 230 K CA -0.327 56.252 56.287 0.487 0.000 0.949 230 K CB -0.138 32.605 32.500 0.405 0.000 1.365 230 K HN 0.388 nan 8.250 nan 0.000 0.420 231 V N 3.284 123.433 119.914 0.392 0.000 2.469 231 V HA -0.340 3.770 4.120 -0.016 0.000 0.251 231 V C 2.315 178.583 176.094 0.289 0.000 1.064 231 V CA 1.869 64.391 62.300 0.369 0.000 1.066 231 V CB -0.939 31.029 31.823 0.241 0.000 0.667 231 V HN 1.007 nan 8.190 nan 0.000 0.461 232 c N 0.508 119.208 118.600 0.167 0.000 2.409 232 c HA -0.099 4.461 4.570 -0.016 0.000 0.284 232 c C 2.294 176.400 174.090 0.026 0.000 1.354 232 c CA 0.655 57.031 56.329 0.079 0.000 1.787 232 c CB -1.681 40.844 42.510 0.026 0.000 1.900 232 c HN 0.579 nan 8.230 nan 0.000 0.520 233 N N 0.245 118.913 118.700 -0.053 0.000 2.512 233 N HA 0.000 4.730 4.740 -0.016 0.000 0.183 233 N C 0.799 176.055 175.510 -0.424 0.000 1.073 233 N CA 1.130 53.997 53.050 -0.305 0.000 0.911 233 N CB -0.422 37.743 38.487 -0.536 0.000 0.964 233 N HN 0.765 nan 8.380 nan 0.000 0.447 234 Y N -1.091 119.289 120.300 0.132 0.000 2.481 234 Y HA 0.260 4.798 4.550 -0.020 0.000 0.247 234 Y C 1.827 177.881 175.900 0.256 0.000 1.151 234 Y CA -0.286 57.958 58.100 0.240 0.000 1.238 234 Y CB 0.207 38.838 38.460 0.286 0.000 1.179 234 Y HN -0.203 nan 8.280 nan 0.000 0.524 235 V N -0.869 119.181 119.914 0.226 0.000 2.332 235 V HA -0.293 3.817 4.120 -0.016 0.000 0.248 235 V C 2.186 178.349 176.094 0.114 0.000 1.055 235 V CA 2.353 64.740 62.300 0.146 0.000 1.038 235 V CB -0.670 31.200 31.823 0.078 0.000 0.651 235 V HN 0.349 nan 8.190 nan 0.000 0.450 236 S N -1.303 114.469 115.700 0.121 0.000 2.353 236 S HA -0.281 4.179 4.470 -0.016 0.000 0.222 236 S C 1.520 176.200 174.600 0.134 0.000 1.035 236 S CA 2.055 60.314 58.200 0.098 0.000 1.025 236 S CB -0.508 62.747 63.200 0.092 0.000 0.902 236 S HN 0.799 nan 8.310 nan 0.000 0.440 237 W N 2.187 123.523 121.300 0.059 0.000 2.338 237 W HA -0.096 4.562 4.660 -0.004 0.000 0.304 237 W C 1.691 178.214 176.519 0.007 0.000 1.212 237 W CA 1.122 58.505 57.345 0.063 0.000 1.264 237 W CB -0.530 29.040 29.460 0.183 0.000 1.142 237 W HN 0.215 nan 8.180 nan 0.000 0.512 238 I N 0.865 121.383 120.570 -0.086 0.000 2.179 238 I HA -0.349 3.811 4.170 -0.016 0.000 0.242 238 I C 2.463 178.324 176.117 -0.427 0.000 1.088 238 I CA 1.839 62.893 61.300 -0.409 0.000 1.357 238 I CB -0.646 37.285 38.000 -0.115 0.000 1.051 238 I HN -0.063 nan 8.210 nan 0.000 0.409 239 K N 0.379 120.643 120.400 -0.228 0.000 2.057 239 K HA -0.206 4.104 4.320 -0.016 0.000 0.207 239 K C 2.175 178.630 176.600 -0.242 0.000 1.049 239 K CA 1.425 57.584 56.287 -0.212 0.000 0.931 239 K CB -0.179 32.256 32.500 -0.108 0.000 0.714 239 K HN 0.406 nan 8.250 nan 0.000 0.440 240 Q N -0.136 119.539 119.800 -0.209 0.000 2.123 240 Q HA -0.081 4.249 4.340 -0.016 0.000 0.199 240 Q C 2.038 177.874 176.000 -0.273 0.000 0.966 240 Q CA 1.493 57.188 55.803 -0.179 0.000 0.845 240 Q CB -0.018 28.665 28.738 -0.092 0.000 0.907 240 Q HN 0.259 nan 8.270 nan 0.000 0.439 241 T N 1.301 115.576 114.554 -0.466 0.000 2.708 241 T HA -0.103 4.237 4.350 -0.016 0.000 0.266 241 T C 1.860 176.225 174.700 -0.559 0.000 1.037 241 T CA 0.956 62.727 62.100 -0.548 0.000 1.146 241 T CB -0.172 68.141 68.868 -0.924 0.000 0.865 241 T HN 0.196 nan 8.240 nan 0.000 0.435 242 I N 1.375 121.493 120.570 -0.754 0.000 2.226 242 I HA -0.185 3.975 4.170 -0.016 0.000 0.245 242 I C 2.831 178.752 176.117 -0.326 0.000 1.100 242 I CA 1.073 61.863 61.300 -0.849 0.000 1.374 242 I CB -0.423 37.016 38.000 -0.935 0.000 1.057 242 I HN 0.191 nan 8.210 nan 0.000 0.413 243 A N -0.759 121.917 122.820 -0.241 0.000 2.125 243 A HA -0.114 4.196 4.320 -0.016 0.000 0.219 243 A C 2.189 179.737 177.584 -0.059 0.000 1.156 243 A CA 1.744 53.713 52.037 -0.113 0.000 0.671 243 A CB -0.264 18.675 19.000 -0.101 0.000 0.794 243 A HN 0.381 nan 8.150 nan 0.000 0.459 244 S N -0.585 115.073 115.700 -0.069 0.000 2.701 244 S HA 0.227 4.687 4.470 -0.016 0.000 0.242 244 S C 0.197 174.815 174.600 0.030 0.000 1.025 244 S CA -0.611 57.578 58.200 -0.019 0.000 1.016 244 S CB 0.027 63.208 63.200 -0.031 0.000 0.977 244 S HN 0.582 nan 8.310 nan 0.000 0.546 245 N N 0.000 118.751 118.700 0.085 0.000 1.763 245 N HA 0.000 4.730 4.740 -0.016 0.000 0.220 245 N CA 0.000 53.180 53.050 0.217 0.000 0.885 245 N CB 0.000 38.670 38.487 0.305 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667